 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2023.01.09  21:52:37
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORE=   8 cores,    8 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   SYSTEM = qvasp
   PREC = Normal
   ENCUT = 450 eV
   NELMIN = 5
   LREAL = F
   EDIFF = 1E-5
   SIGMA = 0.2
   NPAR = 8
   ISPIN = 1
   AMIX = 0.2
   BMIX = 0.0001
   ICHARG = 2
   EDIFFG = -0.04        force
   NSW = 300          max steps for IOM
   IBRION = 2
   POTIM = 0.5
   ISIF = 2            suface:2 crystal:3
   PSTRESS = 0
   LCHARG = .FALSE.
   LWAVE = F

 POTCAR:    PAW_PBE Ce 23Dec2003                  
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Ce 23Dec2003                  
   VRHFIN =Ce : [core= Kr 4d10]                                                                     
   LEXCH  = PE                                                                                      
   EATOM  =  1063.0861 eV,   78.1346 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Ce 23Dec2003                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.800    partial core radius                                                         
   POMASS =  140.115; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.700    outmost cutoff radius                                                       
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)                               
   ENMAX  =  273.042; ENMIN  =  204.781 eV                                                          
   RCLOC  =    1.810    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  580.196                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.749    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.810    radius for radial grids                                                     
   RDEPT  =    2.162    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   14 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -40258.9816   2.0000                                                             
     2  0  0.50     -6445.4884   2.0000                                                             
     2  1  1.50     -5771.7470   6.0000                                                             
     3  0  0.50     -1387.9739   2.0000                                                             
     3  1  1.50     -1173.8158   6.0000                                                             
     3  2  2.50      -869.9108  10.0000                                                             
     4  0  0.50      -280.8706   2.0000                                                             
     4  1  1.50      -210.9815   6.0000                                                             
     4  2  2.50      -110.4558  10.0000                                                             
     5  0  0.50       -40.5819   2.0000                                                             
     6  0  0.50        -3.7444   2.0000                                                             
     5  1  1.50       -23.2188   6.0000                                                             
     5  2  2.50        -3.0598   1.0000                                                             
     4  3  2.50        -5.3970   1.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -40.5819164     23  1.500                                                                 
     0     -3.7443793     23  2.300                                                                 
     1    -23.2188445     23  2.000                                                                 
     1     40.8174780     23  2.300                                                                 
     2     -3.0597556     23  2.500                                                                 
     2     13.6058260     23  2.500                                                                 
     3     -5.3970469     23  2.700                                                                 
     3     -5.8505052     23  2.700                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          32
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE Ce 23Dec2003                  :
 energy of atom  1       EATOM=-1063.0861
 kinetic energy error for atom=    0.0271 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0033 (will be added to EATOM!!)
 
 
 POSCAR: CONTCAR\(6)\(1\0\0)
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.2, (08/11/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: CONTCAR\(6)\(1\0\0)
  positions in direct lattice
  No initial velocities read in
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.252  0.292  0.040-  24 2.80  25 2.82  13 2.85  22 2.91  26 2.96
   2  0.252  0.292  0.404-  24 2.80  25 2.82  14 2.85  23 2.91  27 2.96
   3  0.737  0.208  0.222-  23 2.80  22 2.80  27 2.82  26 2.82  15 2.85  24 2.91  25 2.96
   4  0.752  0.708  0.040-  21 2.80  28 2.82  16 2.85  19 2.91  29 2.96
   5  0.752  0.708  0.404-  21 2.80  28 2.82  17 2.85  20 2.91  30 2.96
   6  0.237  0.792  0.222-  20 2.80  19 2.80  30 2.82  29 2.82  18 2.85  21 2.91  28 2.96
   7  0.128  0.042  0.040-  18 2.80  15 2.90  24 2.92  29 2.97
   8  0.128  0.042  0.404-  18 2.80  15 2.90  24 2.92  30 2.97
   9  0.862  0.458  0.222-  17 2.80  16 2.80  14 2.90  13 2.90  23 2.92  22 2.92  28 2.97
  10  0.628  0.958  0.040-  15 2.80  18 2.90  21 2.92  26 2.97
  11  0.628  0.958  0.404-  15 2.80  18 2.90  21 2.92  27 2.97
  12  0.362  0.542  0.222-  14 2.80  13 2.80  17 2.90  16 2.90  20 2.92  19 2.92  25 2.97
  13  0.144  0.471  0.040-  12 2.80   1 2.85   9 2.90
  14  0.144  0.471  0.404-  12 2.80   2 2.85   9 2.90
  15  0.846  0.029  0.222-  11 2.80  10 2.80   3 2.85   8 2.90   7 2.90
  16  0.644  0.529  0.040-   9 2.80   4 2.85  12 2.90
  17  0.644  0.529  0.404-   9 2.80   5 2.85  12 2.90
  18  0.346  0.971  0.222-   8 2.80   7 2.80   6 2.85  11 2.90  10 2.90
  19  0.365  0.680  0.040-   6 2.80   4 2.91  12 2.92
  20  0.365  0.680  0.404-   6 2.80   5 2.91  12 2.92
  21  0.625  0.820  0.222-   5 2.80   4 2.80   6 2.91  11 2.92  10 2.92
  22  0.865  0.320  0.040-   3 2.80   1 2.91   9 2.92
  23  0.865  0.320  0.404-   3 2.80   2 2.91   9 2.92
  24  0.125  0.180  0.222-   2 2.80   1 2.80   3 2.91   8 2.92   7 2.92
  25  0.484  0.357  0.222-   2 2.82   1 2.82   3 2.96  12 2.97
  26  0.506  0.143  0.040-   3 2.82   1 2.96  10 2.97
  27  0.506  0.143  0.404-   3 2.82   2 2.96  11 2.97
  28  0.984  0.643  0.222-   5 2.82   4 2.82   6 2.96   9 2.97
  29  0.006  0.857  0.040-   6 2.82   4 2.96   7 2.97
  30  0.006  0.857  0.404-   6 2.82   5 2.96   8 2.97
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.4348998070
 B/A-ratio  =     1.4801948292
 C/A-ratio  =     2.0623277855
  
  Lattice vectors:
  
 A1 = (  -7.4348998070,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  11.0051002502)
 A3 = (   0.0000000000,  15.3332004547,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The constrained configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    1254.5903

  direct lattice vectors                    reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960

  position of ions in fractional coordinates (direct lattice)
     0.252249986  0.292299986  0.039810002
     0.252249986  0.292299986  0.403580010
     0.737429976  0.207699999  0.221699998
     0.752250016  0.707700014  0.039810002
     0.752250016  0.707700014  0.403580010
     0.237430006  0.792289972  0.221699998
     0.127529994  0.041529998  0.039810002
     0.127529994  0.041529998  0.403580010
     0.862140000  0.458469987  0.221699998
     0.627529979  0.958469987  0.039810002
     0.627529979  0.958469987  0.403580010
     0.362140000  0.541530013  0.221699998
     0.143859997  0.470820010  0.039810002
     0.143859997  0.470820010  0.403580010
     0.845820010  0.029180000  0.221699998
     0.643859982  0.529179990  0.039810002
     0.643859982  0.529179990  0.403580010
     0.345820010  0.970820010  0.221699998
     0.365079999  0.680270016  0.039810002
     0.365079999  0.680270016  0.403580010
     0.624599993  0.819729984  0.221699998
     0.865079999  0.319730014  0.039810002
     0.865079999  0.319730014  0.403580010
     0.124600001  0.180270001  0.221699998
     0.484079987  0.356830001  0.221699998
     0.505599976  0.143169999  0.039810002
     0.505599976  0.143169999  0.403580010
     0.984080017  0.643169999  0.221699998
     0.005600000  0.856830001  0.039810002
     0.005600000  0.856830001  0.403580010

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30

----------------------------------------------------------------------------------------

 
 
 KPOINTS: Auto                                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    4    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.033625201  0.000000000  0.000000000     0.250000000  0.000000000  0.000000000
     0.000000000  0.032608978  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.090866960     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.033625201  0.032608978  0.090866960

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      6 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.250000  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.033625  0.000000  0.000000      2.000000
  0.067250  0.000000  0.000000      1.000000
  0.000000  0.032609  0.000000      1.000000
  0.033625  0.032609  0.000000      2.000000
  0.067250  0.032609  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      6   k-points in BZ     NKDIM =      6   number of bands    NBANDS=    152
   number of dos      NEDOS =    301   number of ions     NIONS =     30
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     32
   total plane-waves  NPLWV = 192000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   8265
   dimension x,y,z NGX =    40 NGY =   80 NGZ =   60
   dimension x,y,z NGXF=    80 NGYF=  160 NGZF=  120
   support grid    NGXF=    80 NGYF=  160 NGZF=  120
   ions per type =              12  18
   NGX,Y,Z   is equivalent  to a cutoff of   8.94,  8.67,  9.06 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.89, 17.35, 18.13 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  CONTCAR\(6)\(1\0\0)                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  450.0 eV  33.07 Ry    5.75 a.u.  12.86 26.52 19.04*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  580.2 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  5; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.4E-01   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.126E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 140.12 32.07
  Ionic Valenz
   ZVAL   =  12.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     252.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.20;   BMIX     =  0.00
     AMIX_MAG =   0.80;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      41.82       282.21
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.958755  1.811784 12.506630  0.919211
  Thomas-Fermi vector in A             =   2.087891
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.2000 and BMIX =      0.0001
 Hartree-type preconditioning will be used
 using additional bands           26
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 
 k-points in units of 2pi/SCALE and weight: Auto                                    
   0.00000000  0.00000000  0.00000000       0.125
   0.03362520  0.00000000  0.00000000       0.250
   0.06725040  0.00000000  0.00000000       0.125
   0.00000000  0.03260898  0.00000000       0.125
   0.03362520  0.03260898  0.00000000       0.250
   0.06725040  0.03260898  0.00000000       0.125
 
 k-points in reciprocal lattice and weights: Auto                                    
   0.00000000  0.00000000  0.00000000       0.125
   0.25000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.125
   0.00000000  0.50000000  0.00000000       0.125
   0.25000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.25224999  0.29229999  0.03981000
   0.25224999  0.29229999  0.40358001
   0.73742998  0.20770000  0.22170000
   0.75225002  0.70770001  0.03981000
   0.75225002  0.70770001  0.40358001
   0.23743001  0.79228997  0.22170000
   0.12752999  0.04153000  0.03981000
   0.12752999  0.04153000  0.40358001
   0.86214000  0.45846999  0.22170000
   0.62752998  0.95846999  0.03981000
   0.62752998  0.95846999  0.40358001
   0.36214000  0.54153001  0.22170000
   0.14386000  0.47082001  0.03981000
   0.14386000  0.47082001  0.40358001
   0.84582001  0.02918000  0.22170000
   0.64385998  0.52917999  0.03981000
   0.64385998  0.52917999  0.40358001
   0.34582001  0.97082001  0.22170000
   0.36508000  0.68027002  0.03981000
   0.36508000  0.68027002  0.40358001
   0.62459999  0.81972998  0.22170000
   0.86508000  0.31973001  0.03981000
   0.86508000  0.31973001  0.40358001
   0.12460000  0.18027000  0.22170000
   0.48407999  0.35683000  0.22170000
   0.50559998  0.14317000  0.03981000
   0.50559998  0.14317000  0.40358001
   0.98408002  0.64317000  0.22170000
   0.00560000  0.85683000  0.03981000
   0.00560000  0.85683000  0.40358001
 
 position of ions in cartesian coordinates  (Angst):
   1.87545337  4.48189428  0.43811306
   1.87545337  4.48189428  4.44143847
   5.48271799  3.18470572  2.43983070
   5.59290350 10.85130618  0.43811306
   5.59290350 10.85130618  4.44143847
   1.76526831 12.14834096  2.43983070
   0.94817273  0.63678778  0.43811306
   0.94817273  0.63678778  4.44143847
   6.40992452  7.02981221  2.43983070
   4.66562252 14.69641244  0.43811306
   4.66562252 14.69641244  4.44143847
   2.69247462  8.30338824  2.43983070
   1.06958466  7.21917759  0.43811306
   1.06958466  7.21917759  4.44143847
   6.28858703  0.44742279  2.43983070
   4.78703446  8.11402286  0.43811306
   4.78703446  8.11402286  4.44143847
   2.57113713 14.88577782  2.43983070
   2.71433321 10.43071652  0.43811306
   2.71433321 10.43071652  4.44143847
   4.64383837 12.56908416  2.43983070
   6.43178312  4.90248440  0.43811306
   6.43178312  4.90248440  4.44143847
   0.92638852  2.76411606  2.43983070
   3.59908620  5.47134593  2.43983070
   3.75908516  2.19525429  0.43811306
   3.75908516  2.19525429  4.44143847
   7.31653633  9.86185452  2.43983070
   0.04163544 13.13794616  0.43811306
   0.04163544 13.13794616  4.44143847
 


--------------------------------------------------------------------------------------------------------


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   27151
 k-point   2 :   0.2500 0.0000 0.0000  plane waves:   27208
 k-point   3 :   0.5000 0.0000 0.0000  plane waves:   27174
 k-point   4 :   0.0000 0.5000 0.0000  plane waves:   27150
 k-point   5 :   0.2500 0.5000 0.0000  plane waves:   27182
 k-point   6 :   0.5000 0.5000 0.0000  plane waves:   27160

 maximum and minimum number of plane-waves per node :      3415     3371

 maximum number of plane-waves:     27208
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   26   IZMAX=   19
   IXMIN=  -13   IYMIN=  -27   IZMIN=  -19


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    53656. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      12048. kBytes
   fftplans  :       1938. kBytes
   grid      :       3142. kBytes
   one-center:        196. kBytes
   wavefun   :       6332. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 53   NGZ = 39
  (NGX  = 80   NGY  =160   NGZ  =120)
  gives a total of  51675 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     252.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges          494 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.164
 Maximum number of real-space cells 4x 2x 3
 Maximum number of reciprocal cells 2x 4x 3

    FEWALD:  cpu time      0.0014: real time      0.0014


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0265
    SETDIJ:  cpu time      0.0052: real time      0.0054
     EDDAV:  cpu time      1.9215: real time      2.0317
       DOS:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9507: real time      2.0653

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3065715E+04  (-0.8745785E+04)
 number of electron     252.0000000 magnetization 
 augmentation part      252.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11427.09885359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       272.72526634
  PAW double counting   =     14124.79516750   -13776.42109822
  entropy T*S    EENTRO =        -0.00998553
  eigenvalues    EBANDS =       661.71962079
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      3065.71451393 eV

  energy without entropy =     3065.72449947  energy(sigma->0) =     3065.71784245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time      2.1579: real time      2.1666
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.1588: real time      2.1675

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.2097253E+04  (-0.1989834E+04)
 number of electron     252.0000000 magnetization 
 augmentation part      252.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11427.09885359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       272.72526634
  PAW double counting   =     14124.79516750   -13776.42109822
  entropy T*S    EENTRO =         0.01519646
  eigenvalues    EBANDS =     -1435.55812121
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       968.46195393 eV

  energy without entropy =      968.44675747  energy(sigma->0) =      968.45688844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time      2.4790: real time      2.4800
       DOS:  cpu time      0.0013: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.4803: real time      2.4812

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.9996236E+03  (-0.9826097E+03)
 number of electron     252.0000000 magnetization 
 augmentation part      252.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11427.09885359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       272.72526634
  PAW double counting   =     14124.79516750   -13776.42109822
  entropy T*S    EENTRO =        -0.52160766
  eigenvalues    EBANDS =     -2434.64490549
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.16163446 eV

  energy without entropy =      -30.64002681  energy(sigma->0) =      -30.98776525


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time      2.7298: real time      2.7395
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7306: real time      2.7404

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1586096E+03  (-0.1550728E+03)
 number of electron     252.0000000 magnetization 
 augmentation part      252.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11427.09885359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       272.72526634
  PAW double counting   =     14124.79516750   -13776.42109822
  entropy T*S    EENTRO =        -0.25861828
  eigenvalues    EBANDS =     -2593.51747108
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.77121068 eV

  energy without entropy =     -189.51259240  energy(sigma->0) =     -189.68500459


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time      2.7768: real time      2.7871
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0471
    MIXING:  cpu time      0.0023: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8254: real time      2.8378

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.1330185E+02  (-0.1300438E+02)
 number of electron     251.9999953 magnetization 
 augmentation part      -28.7272732 magnetization 

 Broyden mixing:
  rms(total) = 0.33649E+01    rms(broyden)= 0.33648E+01
  rms(prec ) = 0.38459E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11427.09885359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       272.72526634
  PAW double counting   =     14124.79516750   -13776.42109822
  entropy T*S    EENTRO =        -0.00791318
  eigenvalues    EBANDS =     -2607.07002525
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -203.07305975 eV

  energy without entropy =     -203.06514658  energy(sigma->0) =     -203.07042203


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0296
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6972: real time      2.6980
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0429: real time      0.0430
    MIXING:  cpu time      0.0020: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      2.7690: real time      2.7816

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.2282204E+02  (-0.3277225E+02)
 number of electron     251.9999968 magnetization 
 augmentation part       -1.9000512 magnetization 

 Broyden mixing:
  rms(total) = 0.11098E+02    rms(broyden)= 0.11098E+02
  rms(prec ) = 0.16138E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0825
  0.0825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11601.71660625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       276.97341628
  PAW double counting   =     14707.94389890   -14363.78322745
  entropy T*S    EENTRO =         0.01593896
  eigenvalues    EBANDS =     -2455.33291578
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -225.89509869 eV

  energy without entropy =     -225.91103764  energy(sigma->0) =     -225.90041167


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0266: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9899: real time      2.9949
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0008: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0667: real time      3.0777

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.1645063E+02  (-0.7711307E+02)
 number of electron     251.9999967 magnetization 
 augmentation part      -16.7900788 magnetization 

 Broyden mixing:
  rms(total) = 0.67926E+01    rms(broyden)= 0.67923E+01
  rms(prec ) = 0.87072E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1318
  0.1844  0.0791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11634.35701586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       277.45116544
  PAW double counting   =     14803.67306161   -14462.99300855
  entropy T*S    EENTRO =        -0.21539913
  eigenvalues    EBANDS =     -2403.00766637
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -209.44446621 eV

  energy without entropy =     -209.22906708  energy(sigma->0) =     -209.37266650


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0297
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9121: real time      2.9122
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0007: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9823: real time      2.9928

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.1761466E+02  (-0.1946513E+02)
 number of electron     251.9999952 magnetization 
 augmentation part      -25.4513886 magnetization 

 Broyden mixing:
  rms(total) = 0.55603E+01    rms(broyden)= 0.55600E+01
  rms(prec ) = 0.71411E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1233
  0.1958  0.0871  0.0871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11658.10705433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       278.07738081
  PAW double counting   =     14971.86491713   -14634.69603216
  entropy T*S    EENTRO =        -0.29849551
  eigenvalues    EBANDS =     -2358.67491884
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.82980624 eV

  energy without entropy =     -191.53131073  energy(sigma->0) =     -191.73030773


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0242: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6623: real time      2.6639
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0430: real time      0.0430
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.7355: real time      2.7457

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2887464E+01  (-0.1904047E+02)
 number of electron     251.9999944 magnetization 
 augmentation part      -29.0323558 magnetization 

 Broyden mixing:
  rms(total) = 0.32212E+01    rms(broyden)= 0.32210E+01
  rms(prec ) = 0.38503E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2488
  0.7078  0.1011  0.0931  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11664.32923324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       278.30953954
  PAW double counting   =     15040.39787651   -14703.86616655
  entropy T*S    EENTRO =        -0.15110459
  eigenvalues    EBANDS =     -2355.08257852
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.71727020 eV

  energy without entropy =     -194.56616561  energy(sigma->0) =     -194.66690200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6693: real time      2.6695
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.7401: real time      2.7491

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.9886419E+01  (-0.2121634E+02)
 number of electron     251.9999958 magnetization 
 augmentation part      -26.2053102 magnetization 

 Broyden mixing:
  rms(total) = 0.48780E+01    rms(broyden)= 0.48778E+01
  rms(prec ) = 0.63677E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3910
  1.5326  0.1348  0.1348  0.0764  0.0764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11691.68175515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       279.43810875
  PAW double counting   =     15352.74659281   -15018.45530243
  entropy T*S    EENTRO =        -0.18788035
  eigenvalues    EBANDS =     -2336.46784979
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -204.60368950 eV

  energy without entropy =     -204.41580915  energy(sigma->0) =     -204.54106271


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6580: real time      2.6611
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7302: real time      2.7424

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.1512621E+01  (-0.1777143E+02)
 number of electron     251.9999945 magnetization 
 augmentation part      -27.4748597 magnetization 

 Broyden mixing:
  rms(total) = 0.53667E+01    rms(broyden)= 0.53665E+01
  rms(prec ) = 0.69382E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4997
  2.4055  0.1794  0.1312  0.1312  0.0755  0.0755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11785.07927332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       281.73850059
  PAW double counting   =     15986.04041118   -15659.26864956
  entropy T*S    EENTRO =         0.05294787
  eigenvalues    EBANDS =     -2239.60464419
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -206.11631077 eV

  energy without entropy =     -206.16925864  energy(sigma->0) =     -206.13396006


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0341
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7015: real time      2.7079
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.7729: real time      2.7921

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.3791290E+01  (-0.2345425E+02)
 number of electron     251.9999950 magnetization 
 augmentation part      -26.3931236 magnetization 

 Broyden mixing:
  rms(total) = 0.67806E+01    rms(broyden)= 0.67804E+01
  rms(prec ) = 0.88811E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4986
  2.8002  0.1874  0.1368  0.1368  0.0762  0.0762  0.0763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11815.73048987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.40909683
  PAW double counting   =     16536.57417231   -16213.22322660
  entropy T*S    EENTRO =        -0.07112496
  eigenvalues    EBANDS =     -2210.87042544
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -209.90760108 eV

  energy without entropy =     -209.83647612  energy(sigma->0) =     -209.88389276


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8602: real time      2.8668
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0431: real time      0.0431
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9311: real time      2.9473

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.2624503E+01  (-0.1992794E+02)
 number of electron     251.9999946 magnetization 
 augmentation part      -26.3101616 magnetization 

 Broyden mixing:
  rms(total) = 0.42397E+01    rms(broyden)= 0.42394E+01
  rms(prec ) = 0.56981E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4901
  3.1009  0.1832  0.1411  0.1411  0.1055  0.0766  0.0766  0.0960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11824.15856914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.08677706
  PAW double counting   =     16781.82306973   -16459.64046222
  entropy T*S    EENTRO =        -0.20876506
  eigenvalues    EBANDS =     -2199.18954544
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.28309842 eV

  energy without entropy =     -207.07433336  energy(sigma->0) =     -207.21351007


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7925: real time      2.8626
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0007: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8642: real time      2.9441

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.4244058E+00  (-0.1011141E+02)
 number of electron     251.9999963 magnetization 
 augmentation part      -25.3316947 magnetization 

 Broyden mixing:
  rms(total) = 0.75417E+01    rms(broyden)= 0.75416E+01
  rms(prec ) = 0.10056E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4470
  3.1642  0.1525  0.1525  0.1346  0.1346  0.0764  0.0764  0.0850  0.0471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11839.88469151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.74498902
  PAW double counting   =     17053.60187961   -16733.28339690
  entropy T*S    EENTRO =        -0.04664409
  eigenvalues    EBANDS =     -2182.84403696
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.70750418 eV

  energy without entropy =     -207.66086008  energy(sigma->0) =     -207.69195614


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0314
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.7760: real time      2.7845
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8483: real time      2.8670

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.5041744E+01  (-0.7179595E+01)
 number of electron     251.9999936 magnetization 
 augmentation part      -28.3032589 magnetization 

 Broyden mixing:
  rms(total) = 0.55817E+01    rms(broyden)= 0.55816E+01
  rms(prec ) = 0.74089E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4355
  3.3865  0.1588  0.1588  0.1542  0.1368  0.0683  0.0745  0.0745  0.0711  0.0711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11848.67213154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.94691851
  PAW double counting   =     17133.67635442   -16814.18533190
  entropy T*S    EENTRO =        -0.13822417
  eigenvalues    EBANDS =     -2168.29774240
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -202.66576043 eV

  energy without entropy =     -202.52753625  energy(sigma->0) =     -202.61968570


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0299
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8118: real time      2.8119
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0436: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      2.8827: real time      2.9037

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.1944429E+01  (-0.1010690E+02)
 number of electron     251.9999940 magnetization 
 augmentation part      -30.2691807 magnetization 

 Broyden mixing:
  rms(total) = 0.38363E+01    rms(broyden)= 0.38361E+01
  rms(prec ) = 0.50447E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4266
  3.5240  0.2246  0.2246  0.1255  0.1255  0.1063  0.1063  0.0749  0.0749  0.0529
  0.0529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11851.33694665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28610256
  PAW double counting   =     17301.76922542   -16982.85197810
  entropy T*S    EENTRO =        -0.16081306
  eigenvalues    EBANDS =     -2163.43131789
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -200.72133107 eV

  energy without entropy =     -200.56051800  energy(sigma->0) =     -200.66772671


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0257: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8189: real time      2.8207
       DOS:  cpu time      0.0014: real time      0.0013
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8955: real time      2.9030

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.1629253E+01  (-0.4878657E+01)
 number of electron     251.9999947 magnetization 
 augmentation part      -31.6063692 magnetization 

 Broyden mixing:
  rms(total) = 0.25004E+01    rms(broyden)= 0.25001E+01
  rms(prec ) = 0.32044E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4502
  3.7412  0.3949  0.3949  0.1595  0.1595  0.1101  0.1101  0.0756  0.0756  0.0774
  0.0515  0.0515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11841.00833711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28681246
  PAW double counting   =     17407.34225075   -17088.35830709
  entropy T*S    EENTRO =        -0.05296526
  eigenvalues    EBANDS =     -2172.30592892
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -199.09207851 eV

  energy without entropy =     -199.03911325  energy(sigma->0) =     -199.07442343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7434: real time      2.7435
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0430: real time      0.0430
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8127: real time      2.8233

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.1275297E+01  (-0.2460976E+01)
 number of electron     251.9999951 magnetization 
 augmentation part      -28.2257195 magnetization 

 Broyden mixing:
  rms(total) = 0.43570E+01    rms(broyden)= 0.43569E+01
  rms(prec ) = 0.60495E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4342
  3.5946  0.4614  0.4614  0.1899  0.1899  0.1978  0.1074  0.1074  0.0767  0.0767
  0.0778  0.0518  0.0518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11808.42611741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.90854221
  PAW double counting   =     17704.85998699   -17385.55597346
  entropy T*S    EENTRO =        -0.25687525
  eigenvalues    EBANDS =     -2203.35074158
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -197.81678185 eV

  energy without entropy =     -197.55990659  energy(sigma->0) =     -197.73115676


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0226: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7421: real time      2.7425
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8161: real time      2.8264

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1251598E+01  (-0.1162031E+02)
 number of electron     251.9999954 magnetization 
 augmentation part      -28.7601478 magnetization 

 Broyden mixing:
  rms(total) = 0.44372E+01    rms(broyden)= 0.44370E+01
  rms(prec ) = 0.57246E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4363
  3.6012  0.6161  0.6161  0.1991  0.1991  0.1620  0.1620  0.1096  0.1096  0.0765
  0.0765  0.0772  0.0518  0.0518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11828.88376119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.45595619
  PAW double counting   =     17997.15756583   -17679.56837392
  entropy T*S    EENTRO =        -0.20612015
  eigenvalues    EBANDS =     -2183.02804363
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -199.06838023 eV

  energy without entropy =     -198.86226008  energy(sigma->0) =     -198.99967351


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0301
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8047: real time      2.8048
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8751: real time      2.8843

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.2260389E+01  (-0.3027010E+01)
 number of electron     251.9999942 magnetization 
 augmentation part      -31.9736073 magnetization 

 Broyden mixing:
  rms(total) = 0.21820E+01    rms(broyden)= 0.21816E+01
  rms(prec ) = 0.28348E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4995
  4.2402  0.8612  0.8612  0.2660  0.1934  0.1934  0.1896  0.1337  0.1096  0.1096
  0.0766  0.0766  0.0773  0.0518  0.0518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11828.13168610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.33106321
  PAW double counting   =     18166.93637112   -17849.99973720
  entropy T*S    EENTRO =        -0.10152728
  eigenvalues    EBANDS =     -2180.84687190
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.80799150 eV

  energy without entropy =     -196.70646422  energy(sigma->0) =     -196.77414907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0043
     EDDAV:  cpu time      2.6949: real time      2.6992
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7668: real time      2.7794

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.1827787E+01  (-0.1155015E+01)
 number of electron     251.9999963 magnetization 
 augmentation part      -27.7035193 magnetization 

 Broyden mixing:
  rms(total) = 0.64426E+01    rms(broyden)= 0.64425E+01
  rms(prec ) = 0.85206E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4922
  4.4505  0.8990  0.8990  0.3328  0.1908  0.1908  0.1601  0.1601  0.1098  0.1098
  0.0766  0.0766  0.0773  0.0518  0.0518  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11803.03707444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.31848449
  PAW double counting   =     18570.99025428   -18254.12952839
  entropy T*S    EENTRO =         0.04361760
  eigenvalues    EBANDS =     -2207.82592844
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -198.63577825 eV

  energy without entropy =     -198.67939585  energy(sigma->0) =     -198.65031745


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0311
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9914: real time      2.9916
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0638: real time      3.0738

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.2297317E+01  (-0.2040512E+01)
 number of electron     251.9999937 magnetization 
 augmentation part      -29.6898329 magnetization 

 Broyden mixing:
  rms(total) = 0.42701E+01    rms(broyden)= 0.42699E+01
  rms(prec ) = 0.56715E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5000
  4.6162  0.9542  0.9542  0.3365  0.3365  0.1951  0.1951  0.1596  0.1596  0.1095
  0.1095  0.0766  0.0766  0.0773  0.0518  0.0518  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11806.56573622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.47804596
  PAW double counting   =     18699.42894441   -18383.27963179
  entropy T*S    EENTRO =        -0.14681132
  eigenvalues    EBANDS =     -2201.25766910
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.33846141 eV

  energy without entropy =     -196.19165009  energy(sigma->0) =     -196.28952430


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7854: real time      2.7856
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0441
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8580: real time      2.8677

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.5223045E+00  (-0.2004423E+01)
 number of electron     251.9999938 magnetization 
 augmentation part      -29.8910463 magnetization 

 Broyden mixing:
  rms(total) = 0.25387E+01    rms(broyden)= 0.25385E+01
  rms(prec ) = 0.33689E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4876
  4.5983  1.0367  0.6097  0.6097  0.3113  0.3113  0.1945  0.1945  0.1588  0.1588
  0.1095  0.1095  0.0766  0.0766  0.0773  0.0518  0.0518  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11808.72200127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.84634841
  PAW double counting   =     19025.42359749   -18709.82634352
  entropy T*S    EENTRO =        -0.22905506
  eigenvalues    EBANDS =     -2198.31309958
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.81615689 eV

  energy without entropy =     -195.58710182  energy(sigma->0) =     -195.73980520


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7175: real time      2.7177
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0429: real time      0.0429
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7877: real time      2.7979

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.2381605E-01  (-0.1196780E+01)
 number of electron     251.9999940 magnetization 
 augmentation part      -29.3615779 magnetization 

 Broyden mixing:
  rms(total) = 0.29425E+01    rms(broyden)= 0.29424E+01
  rms(prec ) = 0.38949E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4999
  4.6610  1.0109  1.0109  0.5244  0.5244  0.2341  0.2341  0.1946  0.1946  0.1577
  0.1577  0.1095  0.1095  0.0766  0.0766  0.0773  0.0518  0.0518  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11800.49356595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.73403085
  PAW double counting   =     19056.76082810   -18740.89700913
  entropy T*S    EENTRO =        -0.30176163
  eigenvalues    EBANDS =     -2206.59925971
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.79234083 eV

  energy without entropy =     -195.49057920  energy(sigma->0) =     -195.69175362


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9927: real time      2.9929
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0648: real time      3.0751

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.1656412E+01  (-0.8952002E+00)
 number of electron     251.9999951 magnetization 
 augmentation part      -27.6707390 magnetization 

 Broyden mixing:
  rms(total) = 0.61483E+01    rms(broyden)= 0.61482E+01
  rms(prec ) = 0.82329E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4723
  4.6708  0.9071  0.9071  0.5682  0.5682  0.1948  0.1948  0.2242  0.2242  0.1585
  0.1585  0.1095  0.1095  0.0766  0.0766  0.0518  0.0518  0.0771  0.0766  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11797.38902321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.72543433
  PAW double counting   =     19117.42513447   -18801.12685868
  entropy T*S    EENTRO =         0.07975036
  eigenvalues    EBANDS =     -2212.16758682
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -197.44875288 eV

  energy without entropy =     -197.52850324  energy(sigma->0) =     -197.47533634


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0287
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9115: real time      2.9116
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0013: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9820: real time      2.9912

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.2413385E+01  (-0.5601157E+00)
 number of electron     251.9999953 magnetization 
 augmentation part      -29.8387386 magnetization 

 Broyden mixing:
  rms(total) = 0.29879E+01    rms(broyden)= 0.29878E+01
  rms(prec ) = 0.40122E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4595
  4.6230  0.8736  0.8736  0.6388  0.6388  0.1955  0.1955  0.2183  0.2183  0.1594
  0.1594  0.1304  0.1304  0.1096  0.1096  0.0766  0.0766  0.0773  0.0518  0.0518
  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11803.47275289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.89624441
  PAW double counting   =     19135.15176392   -18819.26045713
  entropy T*S    EENTRO =        -0.07790409
  eigenvalues    EBANDS =     -2203.27665899
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.03536811 eV

  energy without entropy =     -194.95746402  energy(sigma->0) =     -195.00940008


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0230: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0469: real time      3.0477
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.1203: real time      3.1290

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.4684260E+00  (-0.4080532E+00)
 number of electron     251.9999939 magnetization 
 augmentation part      -30.1872178 magnetization 

 Broyden mixing:
  rms(total) = 0.23788E+01    rms(broyden)= 0.23784E+01
  rms(prec ) = 0.31609E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4532
  4.5641  0.9933  0.7164  0.7164  0.7249  0.2414  0.2414  0.1958  0.1958  0.1611
  0.1611  0.1612  0.1612  0.1096  0.1096  0.1437  0.0766  0.0766  0.0773  0.0518
  0.0518  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11802.37373048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.84480098
  PAW double counting   =     19118.28634676   -18802.10023331
  entropy T*S    EENTRO =        -0.11701954
  eigenvalues    EBANDS =     -2204.11150319
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.56694213 eV

  energy without entropy =     -194.44992259  energy(sigma->0) =     -194.52793561


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0318
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1781: real time      3.1797
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.2507: real time      3.2630

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.3860471E+00  (-0.7134035E+00)
 number of electron     251.9999950 magnetization 
 augmentation part      -30.3515201 magnetization 

 Broyden mixing:
  rms(total) = 0.19443E+01    rms(broyden)= 0.19441E+01
  rms(prec ) = 0.25741E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4558
  4.4969  0.8813  0.8813  0.7653  0.7653  0.3450  0.3450  0.1951  0.1951  0.2441
  0.1655  0.1655  0.1604  0.1604  0.1096  0.1096  0.1241  0.0766  0.0766  0.0773
  0.0518  0.0518  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11800.23591017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.77978101
  PAW double counting   =     19102.00714891   -18785.42482380
  entropy T*S    EENTRO =        -0.17246390
  eigenvalues    EBANDS =     -2206.13902371
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.18089500 eV

  energy without entropy =     -194.00843110  energy(sigma->0) =     -194.12340703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9462: real time      2.9601
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0187: real time      3.0417

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.7899817E+00  (-0.2388974E+00)
 number of electron     251.9999941 magnetization 
 augmentation part      -30.3409285 magnetization 

 Broyden mixing:
  rms(total) = 0.19542E+01    rms(broyden)= 0.19541E+01
  rms(prec ) = 0.25840E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4724
  4.3736  1.1270  1.0232  1.0232  0.4839  0.4839  0.4219  0.3183  0.3183  0.1952
  0.1952  0.1589  0.1589  0.1712  0.1595  0.1096  0.1096  0.1332  0.0766  0.0766
  0.0773  0.0518  0.0518  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11797.27159357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.66558435
  PAW double counting   =     19070.57020763   -18753.00994212
  entropy T*S    EENTRO =        -0.21743182
  eigenvalues    EBANDS =     -2209.13213446
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.39091334 eV

  energy without entropy =     -193.17348152  energy(sigma->0) =     -193.31843606


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0298
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7780: real time      2.7871
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8487: real time      2.8667

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.7281535E+00  (-0.5115805E-01)
 number of electron     251.9999945 magnetization 
 augmentation part      -30.2250498 magnetization 

 Broyden mixing:
  rms(total) = 0.18736E+01    rms(broyden)= 0.18735E+01
  rms(prec ) = 0.24528E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4849
  4.3402  1.1996  1.1996  1.0449  0.5729  0.5729  0.5145  0.3264  0.3264  0.2660
  0.1952  0.1952  0.1632  0.1632  0.1599  0.1599  0.1096  0.1096  0.1292  0.0766
  0.0766  0.0773  0.0518  0.0518  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11791.84347415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.52171849
  PAW double counting   =     19034.62654880   -18715.93691681
  entropy T*S    EENTRO =        -0.22873541
  eigenvalues    EBANDS =     -2214.80629745
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.66275988 eV

  energy without entropy =     -192.43402447  energy(sigma->0) =     -192.58651475


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0299
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9529: real time      2.9542
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0246: real time      3.0342

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.4004907E+00  (-0.3478652E-01)
 number of electron     251.9999942 magnetization 
 augmentation part      -30.2729910 magnetization 

 Broyden mixing:
  rms(total) = 0.17753E+01    rms(broyden)= 0.17753E+01
  rms(prec ) = 0.23163E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5101
  4.3213  1.4931  1.4931  0.8361  0.8361  0.6404  0.6404  0.3450  0.3450  0.2740
  0.2740  0.1952  0.1952  0.1605  0.1605  0.1648  0.1648  0.1096  0.1096  0.1302
  0.0766  0.0766  0.0773  0.0518  0.0518  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11791.50236786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.51473218
  PAW double counting   =     19023.98119607   -18704.75278215
  entropy T*S    EENTRO =        -0.23290499
  eigenvalues    EBANDS =     -2215.27453905
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.26226915 eV

  energy without entropy =     -192.02936416  energy(sigma->0) =     -192.18463415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0322
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.7484: real time      2.7789
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0451
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8223: real time      2.8628

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.4414193E+00  (-0.3937742E-01)
 number of electron     251.9999945 magnetization 
 augmentation part      -30.0752028 magnetization 

 Broyden mixing:
  rms(total) = 0.19168E+01    rms(broyden)= 0.19168E+01
  rms(prec ) = 0.25306E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5240
  4.2580  1.7534  1.7534  0.8928  0.7127  0.7127  0.7010  0.3511  0.3511  0.3498
  0.3498  0.1952  0.1952  0.1981  0.1603  0.1603  0.1645  0.1645  0.1096  0.1096
  0.1301  0.0766  0.0766  0.0773  0.0518  0.0518  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11790.82789199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.50475179
  PAW double counting   =     19007.84585126   -18687.81704068
  entropy T*S    EENTRO =        -0.23101502
  eigenvalues    EBANDS =     -2216.29990188
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.82084986 eV

  energy without entropy =     -191.58983485  energy(sigma->0) =     -191.74384486


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8024: real time      2.8026
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0431: real time      0.0431
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8731: real time      2.8833

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.4701570E+00  (-0.1011802E+00)
 number of electron     251.9999944 magnetization 
 augmentation part      -29.9353005 magnetization 

 Broyden mixing:
  rms(total) = 0.16753E+01    rms(broyden)= 0.16752E+01
  rms(prec ) = 0.21677E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5480
  4.2061  2.0354  2.0354  0.8569  0.8569  0.7549  0.7549  0.4744  0.4744  0.3384
  0.3384  0.2785  0.1952  0.1952  0.1605  0.1605  0.1670  0.1670  0.1698  0.1096
  0.1096  0.1302  0.0766  0.0766  0.0773  0.0518  0.0518  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11787.68636013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.44453346
  PAW double counting   =     18983.72129663   -18662.83529010
  entropy T*S    EENTRO =        -0.25043545
  eigenvalues    EBANDS =     -2219.74883391
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.35069285 eV

  energy without entropy =     -191.10025740  energy(sigma->0) =     -191.26721437


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0227: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8489: real time      2.8607
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9230: real time      2.9435

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.5405765E+00  (-0.7522544E-01)
 number of electron     251.9999947 magnetization 
 augmentation part      -29.9576711 magnetization 

 Broyden mixing:
  rms(total) = 0.16052E+01    rms(broyden)= 0.16051E+01
  rms(prec ) = 0.20725E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5704
  4.2012  2.3103  2.3103  0.9143  0.9143  0.7542  0.7542  0.5539  0.5539  0.3428
  0.3428  0.3612  0.3009  0.1952  0.1952  0.1604  0.1604  0.1096  0.1096  0.1658
  0.1658  0.1621  0.1301  0.0766  0.0766  0.0773  0.0518  0.0518  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11785.49375432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.40629769
  PAW double counting   =     18960.07237566   -18638.37150567
  entropy T*S    EENTRO =        -0.20838046
  eigenvalues    EBANDS =     -2222.21954591
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.81011636 eV

  energy without entropy =     -190.60173590  energy(sigma->0) =     -190.74065620


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0310
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9230: real time      2.9689
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9965: real time      3.0511

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.2931411E+00  (-0.1653491E+00)
 number of electron     251.9999939 magnetization 
 augmentation part      -29.8681933 magnetization 

 Broyden mixing:
  rms(total) = 0.15165E+01    rms(broyden)= 0.15163E+01
  rms(prec ) = 0.20210E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5666
  4.1956  2.3952  2.3952  0.8573  0.8573  0.8330  0.8330  0.5844  0.5844  0.3425
  0.3425  0.3199  0.3199  0.1952  0.1952  0.2152  0.1604  0.1604  0.1096  0.1096
  0.0518  0.0518  0.0766  0.0766  0.0773  0.1655  0.1655  0.1301  0.1580  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11784.14966922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.38343979
  PAW double counting   =     18949.36696242   -18626.99565150
  entropy T*S    EENTRO =        -0.19480745
  eigenvalues    EBANDS =     -2223.93164596
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.51697527 eV

  energy without entropy =     -190.32216782  energy(sigma->0) =     -190.45203946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0246: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0062: real time      3.0064
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0430: real time      0.0430
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0806: real time      3.0871

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.1417539E+00  (-0.1018119E+00)
 number of electron     251.9999946 magnetization 
 augmentation part      -29.8266860 magnetization 

 Broyden mixing:
  rms(total) = 0.14068E+01    rms(broyden)= 0.14066E+01
  rms(prec ) = 0.18447E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5511
  4.1931  2.4072  2.4072  0.8304  0.8304  0.8436  0.8436  0.5897  0.5897  0.3423
  0.3423  0.3275  0.3275  0.1952  0.1952  0.2192  0.1604  0.1604  0.1096  0.1096
  0.1653  0.1653  0.1567  0.1301  0.0766  0.0766  0.0773  0.0518  0.0518  0.0683
  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11783.25577894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.37689172
  PAW double counting   =     18951.00594970   -18628.30130691
  entropy T*S    EENTRO =        -0.19062285
  eigenvalues    EBANDS =     -2225.01475074
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.37522137 eV

  energy without entropy =     -190.18459851  energy(sigma->0) =     -190.31168041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0331
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.2181: real time      3.2183
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0428: real time      0.0428
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2896: real time      3.3011

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.3076159E-01  (-0.1320965E+00)
 number of electron     251.9999940 magnetization 
 augmentation part      -29.8869523 magnetization 

 Broyden mixing:
  rms(total) = 0.12287E+01    rms(broyden)= 0.12285E+01
  rms(prec ) = 0.16140E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5470
  4.1453  2.4979  2.4979  0.8729  0.8729  0.7843  0.7843  0.6078  0.6078  0.3417
  0.3417  0.3439  0.3439  0.2779  0.1952  0.1952  0.1658  0.1604  0.1604  0.1096
  0.1096  0.1657  0.1657  0.1602  0.1301  0.0766  0.0766  0.0773  0.0518  0.0518
  0.0926  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11783.21039422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.37493235
  PAW double counting   =     18950.40098157   -18627.71892264
  entropy T*S    EENTRO =        -0.20519754
  eigenvalues    EBANDS =     -2225.05177914
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.40598296 eV

  energy without entropy =     -190.20078542  energy(sigma->0) =     -190.33758378


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9859: real time      2.9862
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0591: real time      3.0674

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.1428216E+00  (-0.1907524E+00)
 number of electron     251.9999945 magnetization 
 augmentation part      -29.5221115 magnetization 

 Broyden mixing:
  rms(total) = 0.17780E+01    rms(broyden)= 0.17779E+01
  rms(prec ) = 0.23899E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5349
  4.1479  2.5134  2.5134  0.8916  0.8916  0.8808  0.6568  0.6079  0.6079  0.3415
  0.3415  0.3472  0.3472  0.2805  0.1952  0.1952  0.1604  0.1604  0.1657  0.1657
  0.1096  0.1096  0.1606  0.1301  0.0766  0.0766  0.0773  0.0518  0.0518  0.1488
  0.1488  0.0575  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11782.41409627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.36262523
  PAW double counting   =     18941.40627980   -18618.40873875
  entropy T*S    EENTRO =        -0.15249869
  eigenvalues    EBANDS =     -2226.34677254
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.54880458 eV

  energy without entropy =     -190.39630588  energy(sigma->0) =     -190.49797168


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0176: real time      3.0177
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0904: real time      3.0993

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.5084818E-01  (-0.1128064E+00)
 number of electron     251.9999944 magnetization 
 augmentation part      -29.5273323 magnetization 

 Broyden mixing:
  rms(total) = 0.21141E+01    rms(broyden)= 0.21141E+01
  rms(prec ) = 0.28577E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5286
  4.1542  2.5358  2.5358  0.9213  0.8841  0.8841  0.6369  0.6056  0.6056  0.3415
  0.3415  0.3516  0.3516  0.2476  0.2476  0.2806  0.1952  0.1952  0.1604  0.1604
  0.1096  0.1096  0.1657  0.1657  0.1602  0.1301  0.0766  0.0766  0.0773  0.0518
  0.0518  0.0402  0.0642  0.0552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11782.46910766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.36353720
  PAW double counting   =     18941.77416468   -18618.71120854
  entropy T*S    EENTRO =        -0.13522873
  eigenvalues    EBANDS =     -2226.42620636
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59965275 eV

  energy without entropy =     -190.46442402  energy(sigma->0) =     -190.55457651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0591: real time      3.0593
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1327: real time      3.1420

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.2686465E-01  (-0.4656791E-01)
 number of electron     251.9999946 magnetization 
 augmentation part      -29.3637500 magnetization 

 Broyden mixing:
  rms(total) = 0.24211E+01    rms(broyden)= 0.24211E+01
  rms(prec ) = 0.32738E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5257
  4.1621  2.5522  2.5522  0.8793  0.8793  0.8783  0.6896  0.6040  0.6040  0.3786
  0.3786  0.3415  0.3415  0.3497  0.3497  0.2814  0.1952  0.1952  0.1604  0.1604
  0.1657  0.1657  0.1609  0.1096  0.1096  0.1301  0.0766  0.0766  0.0773  0.0518
  0.0518  0.0659  0.0402  0.0919  0.0919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11782.00831140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.35930540
  PAW double counting   =     18943.27733313   -18620.05299088
  entropy T*S    EENTRO =        -0.13933620
  eigenvalues    EBANDS =     -2227.06691410
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.62651740 eV

  energy without entropy =     -190.48718120  energy(sigma->0) =     -190.58007200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0284
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1032: real time      3.1048
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1751: real time      3.1842

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.1219157E-01  (-0.3732575E-01)
 number of electron     251.9999945 magnetization 
 augmentation part      -29.2898611 magnetization 

 Broyden mixing:
  rms(total) = 0.25240E+01    rms(broyden)= 0.25239E+01
  rms(prec ) = 0.34153E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5147
  4.1661  2.5713  2.5713  0.9321  0.8834  0.8834  0.6366  0.6033  0.6033  0.3395
  0.3395  0.3414  0.3414  0.3536  0.3536  0.2830  0.1952  0.1952  0.1360  0.1604
  0.1604  0.1657  0.1657  0.1609  0.1096  0.1096  0.1301  0.0766  0.0766  0.0773
  0.0518  0.0518  0.0666  0.0402  0.0982  0.0982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11781.71581114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.35873949
  PAW double counting   =     18944.80995879   -18621.48609611
  entropy T*S    EENTRO =        -0.14828436
  eigenvalues    EBANDS =     -2227.43722916
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.61432583 eV

  energy without entropy =     -190.46604147  energy(sigma->0) =     -190.56489771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1306: real time      3.1307
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.2027: real time      3.2136

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1459242E+00  (-0.6393709E-01)
 number of electron     251.9999947 magnetization 
 augmentation part      -29.1292642 magnetization 

 Broyden mixing:
  rms(total) = 0.28077E+01    rms(broyden)= 0.28076E+01
  rms(prec ) = 0.37958E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5063
  4.1519  2.5727  2.5727  0.9622  0.8882  0.8882  0.6048  0.6048  0.5826  0.3697
  0.3697  0.3995  0.3413  0.3413  0.3255  0.2807  0.1358  0.1952  0.1952  0.0663
  0.1604  0.1604  0.1656  0.1656  0.1593  0.1096  0.1096  0.0518  0.0518  0.0766
  0.0766  0.0773  0.1301  0.0402  0.1207  0.1207  0.1067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11781.64362267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.35747822
  PAW double counting   =     18945.02968969   -18621.66600637
  entropy T*S    EENTRO =        -0.11066747
  eigenvalues    EBANDS =     -2227.73151808
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76025002 eV

  energy without entropy =     -190.64958255  energy(sigma->0) =     -190.72336087


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0285
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1083: real time      3.1086
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1816: real time      3.1889

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.2119204E+00  (-0.1929679E+00)
 number of electron     251.9999944 magnetization 
 augmentation part      -29.0240376 magnetization 

 Broyden mixing:
  rms(total) = 0.30230E+01    rms(broyden)= 0.30228E+01
  rms(prec ) = 0.40654E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5008
  4.1634  2.5727  2.5727  0.9712  0.8801  0.8801  0.6135  0.5984  0.5984  0.3228
  0.3551  0.3551  0.3813  0.3414  0.3414  0.3310  0.2813  0.1952  0.1952  0.0662
  0.1604  0.1604  0.1657  0.1657  0.1611  0.1096  0.1096  0.1301  0.0518  0.0518
  0.0766  0.0766  0.0773  0.1241  0.1241  0.0402  0.1141  0.1141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11781.58236686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.35705509
  PAW double counting   =     18943.29301580   -18620.01476690
  entropy T*S    EENTRO =        -0.05669232
  eigenvalues    EBANDS =     -2227.97281189
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.97217042 eV

  energy without entropy =     -190.91547810  energy(sigma->0) =     -190.95327298


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0310: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0346: real time      3.0347
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1170: real time      3.1176

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4986655E+00  (-0.5426808E+00)
 number of electron     251.9999950 magnetization 
 augmentation part      -28.8393047 magnetization 

 Broyden mixing:
  rms(total) = 0.31849E+01    rms(broyden)= 0.31846E+01
  rms(prec ) = 0.42877E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4891
  4.1591  2.5754  2.5754  0.9797  0.8809  0.8809  0.5989  0.5989  0.5995  0.3619
  0.3619  0.2910  0.3905  0.3415  0.3415  0.3264  0.2808  0.1952  0.1952  0.0663
  0.0495  0.1604  0.1604  0.1657  0.1657  0.1610  0.1096  0.1096  0.1301  0.0518
  0.0518  0.0766  0.0766  0.0773  0.1285  0.1285  0.0402  0.1152  0.1152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11781.37629457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.35542770
  PAW double counting   =     18945.62184778   -18622.51420209
  entropy T*S    EENTRO =         0.02106874
  eigenvalues    EBANDS =     -2228.58308017
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.47083595 eV

  energy without entropy =     -191.49190469  energy(sigma->0) =     -191.47785886


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0329
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1370: real time      3.1375
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.2112: real time      3.2222

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.4806299E+00  (-0.1063957E+01)
 number of electron     251.9999943 magnetization 
 augmentation part      -28.7463940 magnetization 

 Broyden mixing:
  rms(total) = 0.32784E+01    rms(broyden)= 0.32781E+01
  rms(prec ) = 0.44026E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4773
  4.1579  2.5765  2.5765  0.9821  0.8819  0.8819  0.5992  0.5992  0.5948  0.3586
  0.3586  0.3920  0.3415  0.3415  0.2496  0.3259  0.2809  0.1952  0.1952  0.0774
  0.0661  0.1604  0.1604  0.1657  0.1657  0.1612  0.1377  0.1377  0.1096  0.1096
  0.1301  0.0766  0.0766  0.0773  0.0518  0.0518  0.1195  0.1195  0.0402  0.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11781.36087959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.35485507
  PAW double counting   =     18945.42587791   -18622.58995134
  entropy T*S    EENTRO =         0.00857838
  eigenvalues    EBANDS =     -2228.79434289
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.95146581 eV

  energy without entropy =     -191.96004419  energy(sigma->0) =     -191.95432527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0422: real time      3.0425
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1153: real time      3.1240

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.9814109E-03  (-0.8545454E+00)
 number of electron     251.9999950 magnetization 
 augmentation part      -28.7372102 magnetization 

 Broyden mixing:
  rms(total) = 0.32307E+01    rms(broyden)= 0.32304E+01
  rms(prec ) = 0.43417E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4683
  4.1628  2.5802  2.5802  0.9707  0.8767  0.8767  0.6195  0.5984  0.5984  0.3205
  0.3581  0.3581  0.3839  0.3415  0.3415  0.3293  0.2791  0.1952  0.1952  0.1056
  0.0662  0.1604  0.1604  0.1657  0.1657  0.1608  0.1271  0.1271  0.1096  0.1096
  0.1301  0.0766  0.0766  0.0773  0.0518  0.0518  0.1142  0.1142  0.0402  0.0087
  0.0334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11781.36089390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.35601701
  PAW double counting   =     18945.44138512   -18622.56663439
  entropy T*S    EENTRO =         0.03999563
  eigenvalues    EBANDS =     -2228.86475053
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.95048440 eV

  energy without entropy =     -191.99048003  energy(sigma->0) =     -191.96381628


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0302
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1214: real time      3.1218
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1938: real time      3.2031

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.1566357E+00  (-0.1311718E+01)
 number of electron     251.9999944 magnetization 
 augmentation part      -28.6734110 magnetization 

 Broyden mixing:
  rms(total) = 0.33396E+01    rms(broyden)= 0.33392E+01
  rms(prec ) = 0.44858E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4679
  4.1741  2.5962  2.5962  0.9457  0.8715  0.8715  0.6753  0.5935  0.5935  0.4724
  0.3652  0.3652  0.3414  0.3414  0.3504  0.3504  0.2817  0.1487  0.1952  0.1952
  0.0662  0.1604  0.1604  0.1659  0.1659  0.1631  0.1453  0.1453  0.1096  0.1096
  0.1301  0.1323  0.1323  0.0766  0.0766  0.0773  0.0518  0.0518  0.0800  0.0800
  0.0402  0.0062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11781.02828519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.35090539
  PAW double counting   =     18945.60845731   -18622.84503624
  entropy T*S    EENTRO =         0.01833354
  eigenvalues    EBANDS =     -2229.21589152
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.10712007 eV

  energy without entropy =     -192.12545361  energy(sigma->0) =     -192.11323125


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0311
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1561: real time      3.1589
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0429: real time      0.0429
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.2282: real time      3.2405

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.1008998E-01  (-0.9611221E+00)
 number of electron     251.9999949 magnetization 
 augmentation part      -28.5663105 magnetization 

 Broyden mixing:
  rms(total) = 0.33394E+01    rms(broyden)= 0.33390E+01
  rms(prec ) = 0.44986E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4566
  4.1752  2.5955  2.5955  0.9357  0.8719  0.8719  0.6826  0.5940  0.5940  0.4150
  0.3577  0.3577  0.3414  0.3414  0.3500  0.3500  0.2814  0.1952  0.1952  0.1447
  0.1604  0.1604  0.1659  0.1659  0.1633  0.1467  0.1467  0.1096  0.1096  0.1301
  0.1339  0.1339  0.0766  0.0766  0.0773  0.0518  0.0518  0.0662  0.0533  0.0808
  0.0808  0.0402  0.0062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11780.63038292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.34774330
  PAW double counting   =     18946.81764270   -18623.93400857
  entropy T*S    EENTRO =         0.05028975
  eigenvalues    EBANDS =     -2229.75271099
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.09703008 eV

  energy without entropy =     -192.14731983  energy(sigma->0) =     -192.11379333


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0230: real time      0.0331
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      3.1071: real time      3.1117
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.1808: real time      3.1955

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.2265641E+00  (-0.1419539E+01)
 number of electron     251.9999946 magnetization 
 augmentation part      -28.4944784 magnetization 

 Broyden mixing:
  rms(total) = 0.34477E+01    rms(broyden)= 0.34473E+01
  rms(prec ) = 0.46347E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4486
  4.1784  2.5910  2.5910  0.9231  0.8670  0.8670  0.7082  0.5932  0.5932  0.3641
  0.3532  0.3532  0.3413  0.3413  0.3482  0.3482  0.2830  0.1444  0.1444  0.1952
  0.1952  0.1621  0.1621  0.1604  0.1604  0.1660  0.1660  0.1646  0.1096  0.1096
  0.1301  0.1401  0.1401  0.0766  0.0766  0.0773  0.0518  0.0518  0.0662  0.0906
  0.0906  0.0402  0.0143  0.0062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11780.62728163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.34681870
  PAW double counting   =     18946.92931136   -18624.19365993
  entropy T*S    EENTRO =         0.05377496
  eigenvalues    EBANDS =     -2229.83695427
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.32359416 eV

  energy without entropy =     -192.37736911  energy(sigma->0) =     -192.34151914


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0282
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1351: real time      3.1396
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.2073: real time      3.2191

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.2517943E-01  (-0.1130135E+01)
 number of electron     251.9999948 magnetization 
 augmentation part      -28.4296631 magnetization 

 Broyden mixing:
  rms(total) = 0.34805E+01    rms(broyden)= 0.34800E+01
  rms(prec ) = 0.46798E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3884
  4.0682  1.5731  1.5731  0.8334  0.8334  0.5356  0.5356  0.3237  0.3237  0.4209
  0.4209  0.3920  0.3920  0.3153  0.3153  0.1710  0.2268  0.2268  0.1701  0.1701
  0.1962  0.1962  0.0659  0.1629  0.1629  0.0943  0.0943  0.1439  0.0883  0.0883
  0.1069  0.0898  0.0110  0.0426  0.0426  0.0367  0.0367  0.0060  0.0152  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11780.59763358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.34677013
  PAW double counting   =     18947.24118742   -18624.46143245
  entropy T*S    EENTRO =         0.09747656
  eigenvalues    EBANDS =     -2229.92917947
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.29841473 eV

  energy without entropy =     -192.39589129  energy(sigma->0) =     -192.33090691


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0286
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7986: real time      2.8035
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8703: real time      2.8837

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.6344787E+01  (-0.2045244E+01)
 number of electron     251.9999957 magnetization 
 augmentation part      -22.1567895 magnetization 

 Broyden mixing:
  rms(total) = 0.70468E+01    rms(broyden)= 0.70465E+01
  rms(prec ) = 0.95270E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3929
  4.0584  1.7223  1.7223  0.8228  0.8228  0.4218  0.4218  0.5374  0.5374  0.4294
  0.4294  0.3397  0.3397  0.3865  0.3865  0.1763  0.1757  0.1757  0.1762  0.1762
  0.1967  0.1876  0.1876  0.1658  0.1658  0.0647  0.1411  0.0945  0.0945  0.0721
  0.0721  0.0781  0.0781  0.0108  0.0700  0.0414  0.0414  0.0446  0.0060  0.0134
  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11768.38531756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.14052995
  PAW double counting   =     18846.92343393   -18520.32098540
  entropy T*S    EENTRO =        -0.21425890
  eigenvalues    EBANDS =     -2251.79100079
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -198.64320212 eV

  energy without entropy =     -198.42894322  energy(sigma->0) =     -198.57178248


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8690: real time      2.8695
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9416: real time      2.9525

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.5040299E+01  (-0.2293657E+01)
 number of electron     251.9999946 magnetization 
 augmentation part      -27.0668148 magnetization 

 Broyden mixing:
  rms(total) = 0.42918E+01    rms(broyden)= 0.42911E+01
  rms(prec ) = 0.57388E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3870
  4.0590  1.7364  1.7364  0.8233  0.8233  0.4244  0.4244  0.5378  0.5378  0.4299
  0.4299  0.3478  0.3478  0.3873  0.3873  0.1762  0.1764  0.1764  0.1934  0.1934
  0.1930  0.1930  0.1873  0.0641  0.1426  0.1426  0.0911  0.0911  0.1369  0.0767
  0.0767  0.0940  0.0940  0.0820  0.0108  0.0530  0.0530  0.0408  0.0408  0.0061
  0.0120  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11774.08937449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.18882002
  PAW double counting   =     18880.17514430   -18556.07254804
  entropy T*S    EENTRO =         0.20682393
  eigenvalues    EBANDS =     -2239.01616578
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.60290340 eV

  energy without entropy =     -193.80972733  energy(sigma->0) =     -193.67184471


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0347: real time      3.0407
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1071: real time      3.1245

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.3976695E+00  (-0.1167485E+01)
 number of electron     251.9999955 magnetization 
 augmentation part      -27.3076656 magnetization 

 Broyden mixing:
  rms(total) = 0.40319E+01    rms(broyden)= 0.40312E+01
  rms(prec ) = 0.53827E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3880
  4.0542  1.7495  1.7495  0.8225  0.8225  0.4495  0.4495  0.5026  0.5026  0.4722
  0.4722  0.3820  0.3820  0.3870  0.3870  0.1775  0.2133  0.2133  0.1857  0.1857
  0.1637  0.1637  0.1944  0.1944  0.0644  0.1795  0.0946  0.0946  0.1466  0.1266
  0.1266  0.0854  0.0854  0.0109  0.0735  0.0735  0.0699  0.0425  0.0425  0.0471
  0.0060  0.0140  0.0239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11774.34226998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.18171415
  PAW double counting   =     18881.63208289   -18557.78752186
  entropy T*S    EENTRO =         0.17119192
  eigenvalues    EBANDS =     -2238.86016668
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.00057291 eV

  energy without entropy =     -194.17176483  energy(sigma->0) =     -194.05763688


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1031: real time      3.1549
       DOS:  cpu time      0.0074: real time      0.0073
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.1839: real time      3.2443

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.5215836E-01  (-0.1894896E+01)
 number of electron     251.9999946 magnetization 
 augmentation part      -27.1946878 magnetization 

 Broyden mixing:
  rms(total) = 0.41445E+01    rms(broyden)= 0.41439E+01
  rms(prec ) = 0.55369E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3936
  4.0286  1.7156  1.7156  0.8503  0.8503  0.6157  0.6157  0.4637  0.4637  0.5282
  0.5282  0.4166  0.4166  0.3846  0.3846  0.1792  0.2650  0.2650  0.2023  0.2023
  0.1248  0.1248  0.0658  0.1924  0.1924  0.1858  0.1858  0.1248  0.1248  0.1406
  0.0813  0.0813  0.0109  0.0846  0.0846  0.0060  0.0433  0.0433  0.0159  0.0242
  0.0471  0.0832  0.0832  0.0750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11773.51711146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.15951960
  PAW double counting   =     18883.62898478   -18559.67094990
  entropy T*S    EENTRO =         0.20339533
  eigenvalues    EBANDS =     -2239.75664956
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.94841455 eV

  energy without entropy =     -194.15180988  energy(sigma->0) =     -194.01621300


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0225: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0223: real time      3.0225
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0957: real time      3.1054

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.4787722E-02  (-0.1727838E+01)
 number of electron     251.9999954 magnetization 
 augmentation part      -26.9673347 magnetization 

 Broyden mixing:
  rms(total) = 0.39993E+01    rms(broyden)= 0.39986E+01
  rms(prec ) = 0.53267E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3832
  2.6853  2.6853  1.2496  1.2496  0.7248  0.7248  0.5973  0.5973  0.4390  0.4390
  0.1750  0.3327  0.3327  0.3054  0.2387  0.2387  0.2416  0.2301  0.2301  0.1724
  0.1724  0.0638  0.1438  0.1438  0.0895  0.0895  0.1044  0.1044  0.1047  0.1047
  0.0868  0.0103  0.0591  0.0489  0.0356  0.0054  0.0188  0.0188  0.0174  0.0158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11771.97681047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.13575969
  PAW double counting   =     18875.92358633   -18551.43811579
  entropy T*S    EENTRO =         0.12881549
  eigenvalues    EBANDS =     -2241.72125874
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.94362683 eV

  energy without entropy =     -194.07244232  energy(sigma->0) =     -193.98656533


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0226: real time      0.0317
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9518: real time      2.9520
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0265: real time      3.0358

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.9453433E+00  (-0.2000327E+01)
 number of electron     251.9999949 magnetization 
 augmentation part      -27.1401797 magnetization 

 Broyden mixing:
  rms(total) = 0.35886E+01    rms(broyden)= 0.35879E+01
  rms(prec ) = 0.47851E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3821
  2.6345  2.6345  1.2586  1.2586  0.7749  0.7749  0.5846  0.5846  0.4471  0.4471
  0.1691  0.3607  0.3607  0.2317  0.2317  0.2982  0.2665  0.2665  0.2400  0.1751
  0.1751  0.0638  0.1949  0.1053  0.1053  0.0941  0.0941  0.1419  0.1419  0.1016
  0.1016  0.0784  0.0784  0.0633  0.0103  0.0056  0.0165  0.0165  0.0178  0.0210
  0.0374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11771.70384578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.13208799
  PAW double counting   =     18880.53480712   -18555.71524677
  entropy T*S    EENTRO =         0.06412158
  eigenvalues    EBANDS =     -2241.31460434
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.99828355 eV

  energy without entropy =     -193.06240513  energy(sigma->0) =     -193.01965741


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0314
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1327: real time      3.1331
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2059: real time      3.2154

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.1036352E+01  (-0.1914258E+01)
 number of electron     251.9999953 magnetization 
 augmentation part      -27.4175776 magnetization 

 Broyden mixing:
  rms(total) = 0.30717E+01    rms(broyden)= 0.30710E+01
  rms(prec ) = 0.40873E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3840
  2.6984  2.6984  1.2882  1.2882  0.7562  0.7562  0.4937  0.4937  0.5868  0.5868
  0.1682  0.3596  0.3596  0.2451  0.2451  0.2799  0.2799  0.2986  0.1755  0.1755
  0.2371  0.2241  0.0677  0.1168  0.1168  0.1507  0.1507  0.0849  0.0849  0.1362
  0.1103  0.0866  0.0866  0.0604  0.0604  0.0101  0.0328  0.0052  0.0205  0.0205
  0.0203  0.0128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11772.30152299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.14305481
  PAW double counting   =     18885.42609150   -18560.29808961
  entropy T*S    EENTRO =        -0.04830924
  eigenvalues    EBANDS =     -2239.88755248
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.96193135 eV

  energy without entropy =     -191.91362211  energy(sigma->0) =     -191.94582827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0304
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0415: real time      3.0416
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0430: real time      0.0431
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1141: real time      3.1224

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.9719946E+00  (-0.1719494E+01)
 number of electron     251.9999948 magnetization 
 augmentation part      -28.0516199 magnetization 

 Broyden mixing:
  rms(total) = 0.24434E+01    rms(broyden)= 0.24428E+01
  rms(prec ) = 0.32597E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3885
  2.6811  2.6811  1.4064  1.4064  0.7334  0.7334  0.5087  0.5087  0.6058  0.6058
  0.3732  0.3732  0.3225  0.3225  0.1686  0.2481  0.2481  0.1948  0.1948  0.2862
  0.2576  0.2103  0.1889  0.1889  0.0668  0.1452  0.1379  0.1379  0.0912  0.0912
  0.1031  0.1031  0.0908  0.0685  0.0685  0.0102  0.0391  0.0391  0.0087  0.0087
  0.0195  0.0195  0.0093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11774.00283607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.17221267
  PAW double counting   =     18889.47787996   -18564.55935236
  entropy T*S    EENTRO =        -0.12350058
  eigenvalues    EBANDS =     -2236.95873702
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.98993675 eV

  energy without entropy =     -190.86643617  energy(sigma->0) =     -190.94876989


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0236: real time      0.0329
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0836: real time      3.0839
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1598: real time      3.1695

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.8076236E+00  (-0.1120163E+01)
 number of electron     251.9999947 magnetization 
 augmentation part      -28.4624581 magnetization 

 Broyden mixing:
  rms(total) = 0.18361E+01    rms(broyden)= 0.18357E+01
  rms(prec ) = 0.24442E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3889
  2.7215  2.7215  1.4107  1.4107  0.7735  0.7735  0.5151  0.5151  0.5920  0.5920
  0.3858  0.3858  0.2941  0.2941  0.3062  0.3062  0.3304  0.1648  0.2389  0.2389
  0.1794  0.1794  0.0644  0.2032  0.1700  0.1700  0.1520  0.0895  0.0895  0.1029
  0.1029  0.1107  0.1107  0.1049  0.0716  0.0716  0.0511  0.0103  0.0377  0.0122
  0.0122  0.0066  0.0194  0.0194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11774.64932043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.18328053
  PAW double counting   =     18891.09215824   -18566.02965794
  entropy T*S    EENTRO =        -0.25982478
  eigenvalues    EBANDS =     -2235.52334544
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.18231316 eV

  energy without entropy =     -189.92248838  energy(sigma->0) =     -190.09570490


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0249: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1070: real time      3.1377
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1371: real time      3.1750

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.5093646E+00  (-0.3299132E+00)
 number of electron     251.9999947 magnetization 
 augmentation part      -28.4624581 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5043.16849456
  -Hartree energ DENC   =    -11774.80346019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.19052460
  PAW double counting   =     18892.29714123   -18566.88643520
  entropy T*S    EENTRO =        -0.26235097
  eigenvalues    EBANDS =     -2235.21276466
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.67294854 eV

  energy without entropy =     -189.41059757  energy(sigma->0) =     -189.58549822


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8413       2 -82.0267       3 -82.0782       4 -81.6387       5 -81.9516
       6 -81.9087       7 -81.9876       8 -81.9363       9 -80.2785      10 -81.3624
      11 -81.8734      12 -81.6877      13 -88.1386      14 -88.2000      15 -89.7353
      16 -88.0571      17 -88.2122      18 -89.7191      19 -88.2579      20 -88.3530
      21 -89.4788      22 -88.2997      23 -88.3353      24 -89.5329      25 -88.9800
      26 -88.9973      27 -89.0515      28 -88.9006      29 -88.9546      30 -89.0165
 
 
 
 E-fermi :   2.4773     XC(G=0):  -6.9044     alpha+bet : -7.7536

 Fermi energy:         2.4772873660

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.8885      2.00000
      2     -32.8755      2.00000
      3     -32.8482      2.00000
      4     -32.6944      2.00000
      5     -32.6398      2.00000
      6     -32.5517      2.00000
      7     -32.5028      2.00000
      8     -32.4138      2.00000
      9     -32.3055      2.00000
     10     -32.2025      2.00000
     11     -31.9280      2.00000
     12     -31.1080      2.00000
     13     -16.1986      2.00000
     14     -16.1053      2.00000
     15     -16.0016      2.00000
     16     -15.9385      2.00000
     17     -15.9061      2.00000
     18     -15.8891      2.00000
     19     -15.8401      2.00000
     20     -15.7992      2.00000
     21     -15.7779      2.00000
     22     -15.7379      2.00000
     23     -15.6242      2.00000
     24     -15.6069      2.00000
     25     -15.5919      2.00000
     26     -15.5612      2.00000
     27     -15.5439      2.00000
     28     -15.5156      2.00000
     29     -15.5022      2.00000
     30     -15.4714      2.00000
     31     -15.4574      2.00000
     32     -15.4200      2.00000
     33     -15.3977      2.00000
     34     -15.3799      2.00000
     35     -15.3281      2.00000
     36     -15.2828      2.00000
     37     -15.2310      2.00000
     38     -15.1942      2.00000
     39     -15.1866      2.00000
     40     -15.1735      2.00000
     41     -15.1361      2.00000
     42     -15.0753      2.00000
     43     -14.9061      2.00000
     44     -14.8000      2.00000
     45     -14.7669      2.00000
     46     -14.1828      2.00000
     47     -14.1723      2.00000
     48     -14.0764      2.00000
     49     -10.6694      2.00000
     50     -10.5129      2.00000
     51     -10.2407      2.00000
     52     -10.2010      2.00000
     53      -9.8827      2.00000
     54      -9.7697      2.00000
     55      -9.7305      2.00000
     56      -9.7085      2.00000
     57      -9.6253      2.00000
     58      -9.6043      2.00000
     59      -9.2111      2.00000
     60      -9.1391      2.00000
     61      -8.9911      2.00000
     62      -8.9178      2.00000
     63      -8.7824      2.00000
     64      -8.6627      2.00000
     65      -8.5905      2.00000
     66      -8.5087      2.00000
     67      -2.5461      2.00000
     68      -2.3838      2.00000
     69      -2.2002      2.00000
     70      -2.1816      2.00000
     71      -1.8864      2.00000
     72      -1.8151      2.00000
     73      -1.7651      2.00000
     74      -1.6642      2.00000
     75      -1.6473      2.00000
     76      -1.5607      2.00000
     77      -1.2688      2.00000
     78      -1.2277      2.00000
     79      -1.1655      2.00000
     80      -1.0757      2.00000
     81      -1.0268      2.00000
     82      -0.9341      2.00000
     83      -0.9028      2.00000
     84      -0.8959      2.00000
     85      -0.7984      2.00000
     86      -0.7869      2.00000
     87      -0.7602      2.00000
     88      -0.7228      2.00000
     89      -0.6844      2.00000
     90      -0.6532      2.00000
     91      -0.4829      2.00000
     92      -0.3928      2.00000
     93      -0.3794      2.00000
     94      -0.3577      2.00000
     95      -0.3483      2.00000
     96      -0.1342      2.00000
     97       0.0111      2.00000
     98       0.0494      2.00000
     99       0.0953      2.00000
    100       0.1615      2.00000
    101       0.2122      2.00000
    102       0.2484      2.00000
    103       0.2544      2.00000
    104       0.2724      2.00000
    105       0.3441      2.00000
    106       0.3868      2.00000
    107       0.5119      2.00000
    108       0.5296      2.00000
    109       0.5423      2.00000
    110       0.5806      2.00000
    111       0.6558      2.00000
    112       0.8503      2.00000
    113       0.8751      2.00000
    114       0.9389      2.00000
    115       0.9803      2.00000
    116       1.1010      2.00000
    117       1.4820      2.00000
    118       1.5775      2.00000
    119       1.7230      2.00000
    120       1.7597      2.00000
    121       1.9537      2.00135
    122       2.3048      2.00869
    123       2.4139      1.50743
    124       2.4586      1.15725
    125       2.4603      1.14306
    126       2.4686      1.07365
    127       2.4977      0.82845
    128       2.5144      0.69150
    129       2.5357      0.52804
    130       2.5532      0.40581
    131       2.5629      0.34384
    132       2.5719      0.29024
    133       2.5881      0.20357
    134       2.5898      0.19510
    135       2.6051      0.12634
    136       2.6125      0.09762
    137       2.6152      0.08760
    138       2.6194      0.07307
    139       2.6283      0.04470
    140       2.6396      0.01400
    141       2.6563     -0.02110
    142       2.6583     -0.02453
    143       2.6705     -0.04252
    144       2.6786     -0.05155
    145       2.6876     -0.05937
    146       2.6925     -0.06268
    147       2.7000     -0.06652
    148       2.7122     -0.07009
    149       2.7327     -0.07013
    150       2.7418     -0.06835
    151       2.7530     -0.06507
    152       2.7784     -0.05479

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.8862      2.00000
      2     -32.8738      2.00000
      3     -32.8521      2.00000
      4     -32.6945      2.00000
      5     -32.6398      2.00000
      6     -32.5518      2.00000
      7     -32.5032      2.00000
      8     -32.4138      2.00000
      9     -32.3056      2.00000
     10     -32.2027      2.00000
     11     -31.9280      2.00000
     12     -31.1083      2.00000
     13     -16.1831      2.00000
     14     -16.0985      2.00000
     15     -16.0073      2.00000
     16     -15.9403      2.00000
     17     -15.8952      2.00000
     18     -15.8680      2.00000
     19     -15.8248      2.00000
     20     -15.7979      2.00000
     21     -15.7768      2.00000
     22     -15.7411      2.00000
     23     -15.6431      2.00000
     24     -15.6150      2.00000
     25     -15.5916      2.00000
     26     -15.5574      2.00000
     27     -15.5473      2.00000
     28     -15.5229      2.00000
     29     -15.5015      2.00000
     30     -15.4737      2.00000
     31     -15.4680      2.00000
     32     -15.4398      2.00000
     33     -15.4005      2.00000
     34     -15.3940      2.00000
     35     -15.3392      2.00000
     36     -15.2824      2.00000
     37     -15.2290      2.00000
     38     -15.1900      2.00000
     39     -15.1840      2.00000
     40     -15.1726      2.00000
     41     -15.1141      2.00000
     42     -15.0855      2.00000
     43     -14.8749      2.00000
     44     -14.7968      2.00000
     45     -14.7691      2.00000
     46     -14.1907      2.00000
     47     -14.1805      2.00000
     48     -14.1061      2.00000
     49     -10.6205      2.00000
     50     -10.5121      2.00000
     51     -10.2237      2.00000
     52     -10.1885      2.00000
     53      -9.8409      2.00000
     54      -9.7664      2.00000
     55      -9.7391      2.00000
     56      -9.7104      2.00000
     57      -9.6601      2.00000
     58      -9.6238      2.00000
     59      -9.2007      2.00000
     60      -9.0864      2.00000
     61      -9.0045      2.00000
     62      -8.9673      2.00000
     63      -8.7656      2.00000
     64      -8.6707      2.00000
     65      -8.6107      2.00000
     66      -8.5288      2.00000
     67      -2.5241      2.00000
     68      -2.4605      2.00000
     69      -2.1736      2.00000
     70      -2.1134      2.00000
     71      -1.9678      2.00000
     72      -1.8287      2.00000
     73      -1.7255      2.00000
     74      -1.7113      2.00000
     75      -1.6670      2.00000
     76      -1.4956      2.00000
     77      -1.3765      2.00000
     78      -1.2608      2.00000
     79      -1.2430      2.00000
     80      -1.1625      2.00000
     81      -1.0821      2.00000
     82      -1.0401      2.00000
     83      -0.9808      2.00000
     84      -0.9040      2.00000
     85      -0.8518      2.00000
     86      -0.8141      2.00000
     87      -0.7250      2.00000
     88      -0.6411      2.00000
     89      -0.6232      2.00000
     90      -0.5820      2.00000
     91      -0.5169      2.00000
     92      -0.4123      2.00000
     93      -0.3630      2.00000
     94      -0.2542      2.00000
     95      -0.2495      2.00000
     96      -0.1959      2.00000
     97      -0.0878      2.00000
     98       0.0175      2.00000
     99       0.0995      2.00000
    100       0.1061      2.00000
    101       0.1751      2.00000
    102       0.1935      2.00000
    103       0.2054      2.00000
    104       0.3377      2.00000
    105       0.4055      2.00000
    106       0.4143      2.00000
    107       0.5221      2.00000
    108       0.5320      2.00000
    109       0.6676      2.00000
    110       0.6835      2.00000
    111       0.7171      2.00000
    112       0.7879      2.00000
    113       0.9840      2.00000
    114       1.0144      2.00000
    115       1.0251      2.00000
    116       1.1497      2.00000
    117       1.5519      2.00000
    118       1.5679      2.00000
    119       1.6194      2.00000
    120       1.6721      2.00000
    121       2.1598      2.04729
    122       2.3723      1.76677
    123       2.4293      1.39346
    124       2.4483      1.24255
    125       2.4660      1.09526
    126       2.4879      0.91000
    127       2.5034      0.78097
    128       2.5202      0.64620
    129       2.5362      0.52448
    130       2.5448      0.46318
    131       2.5580      0.37497
    132       2.5713      0.29350
    133       2.5795      0.24757
    134       2.5875      0.20644
    135       2.5940      0.17510
    136       2.6037      0.13221
    137       2.6126      0.09706
    138       2.6206      0.06884
    139       2.6277      0.04660
    140       2.6326      0.03242
    141       2.6455      0.00044
    142       2.6534     -0.01578
    143       2.6604     -0.02801
    144       2.6706     -0.04256
    145       2.6848     -0.05717
    146       2.6916     -0.06211
    147       2.6965     -0.06489
    148       2.7106     -0.06979
    149       2.7237     -0.07090
    150       2.7408     -0.06859
    151       2.7501     -0.06599
    152       2.7741     -0.05672

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.8841      2.00000
      2     -32.8701      2.00000
      3     -32.8576      2.00000
      4     -32.6944      2.00000
      5     -32.6397      2.00000
      6     -32.5517      2.00000
      7     -32.5035      2.00000
      8     -32.4137      2.00000
      9     -32.3057      2.00000
     10     -32.2027      2.00000
     11     -31.9278      2.00000
     12     -31.1085      2.00000
     13     -16.1612      2.00000
     14     -16.1037      2.00000
     15     -16.0036      2.00000
     16     -15.9537      2.00000
     17     -15.8814      2.00000
     18     -15.8325      2.00000
     19     -15.8075      2.00000
     20     -15.7798      2.00000
     21     -15.7680      2.00000
     22     -15.7444      2.00000
     23     -15.7187      2.00000
     24     -15.5945      2.00000
     25     -15.5821      2.00000
     26     -15.5582      2.00000
     27     -15.5508      2.00000
     28     -15.5298      2.00000
     29     -15.5076      2.00000
     30     -15.4990      2.00000
     31     -15.4745      2.00000
     32     -15.4568      2.00000
     33     -15.4080      2.00000
     34     -15.3923      2.00000
     35     -15.3458      2.00000
     36     -15.2840      2.00000
     37     -15.2180      2.00000
     38     -15.2066      2.00000
     39     -15.1806      2.00000
     40     -15.1597      2.00000
     41     -15.1030      2.00000
     42     -15.0891      2.00000
     43     -14.8329      2.00000
     44     -14.7942      2.00000
     45     -14.7790      2.00000
     46     -14.2036      2.00000
     47     -14.1887      2.00000
     48     -14.1330      2.00000
     49     -10.5519      2.00000
     50     -10.5320      2.00000
     51     -10.2055      2.00000
     52     -10.1731      2.00000
     53      -9.7857      2.00000
     54      -9.7619      2.00000
     55      -9.7377      2.00000
     56      -9.7180      2.00000
     57      -9.6929      2.00000
     58      -9.6556      2.00000
     59      -9.1499      2.00000
     60      -9.1471      2.00000
     61      -8.9913      2.00000
     62      -8.9748      2.00000
     63      -8.7334      2.00000
     64      -8.7111      2.00000
     65      -8.6046      2.00000
     66      -8.5653      2.00000
     67      -2.5152      2.00000
     68      -2.4994      2.00000
     69      -2.1004      2.00000
     70      -2.0857      2.00000
     71      -1.9747      2.00000
     72      -1.9673      2.00000
     73      -1.7268      2.00000
     74      -1.7010      2.00000
     75      -1.5982      2.00000
     76      -1.5870      2.00000
     77      -1.3557      2.00000
     78      -1.3359      2.00000
     79      -1.2778      2.00000
     80      -1.2555      2.00000
     81      -1.1735      2.00000
     82      -1.1596      2.00000
     83      -0.9182      2.00000
     84      -0.9072      2.00000
     85      -0.8183      2.00000
     86      -0.7972      2.00000
     87      -0.7220      2.00000
     88      -0.6817      2.00000
     89      -0.6634      2.00000
     90      -0.6426      2.00000
     91      -0.4764      2.00000
     92      -0.4641      2.00000
     93      -0.3713      2.00000
     94      -0.3476      2.00000
     95      -0.2413      2.00000
     96      -0.2327      2.00000
     97       0.1019      2.00000
     98       0.1236      2.00000
     99       0.1524      2.00000
    100       0.1604      2.00000
    101       0.2034      2.00000
    102       0.2175      2.00000
    103       0.2589      2.00000
    104       0.2655      2.00000
    105       0.4353      2.00000
    106       0.4380      2.00000
    107       0.5292      2.00000
    108       0.5443      2.00000
    109       0.6729      2.00000
    110       0.6765      2.00000
    111       0.7130      2.00000
    112       0.7214      2.00000
    113       1.0089      2.00000
    114       1.0396      2.00000
    115       1.1556      2.00000
    116       1.1714      2.00000
    117       1.5407      2.00000
    118       1.5614      2.00000
    119       1.6056      2.00000
    120       1.6591      2.00000
    121       2.3672      1.79313
    122       2.4178      1.47947
    123       2.4323      1.36986
    124       2.4445      1.27306
    125       2.4566      1.17417
    126       2.4749      1.02006
    127       2.4835      0.94767
    128       2.5242      0.61509
    129       2.5370      0.51843
    130       2.5427      0.47758
    131       2.5472      0.44678
    132       2.5611      0.35485
    133       2.5700      0.30086
    134       2.5912      0.18835
    135       2.6021      0.13916
    136       2.6036      0.13247
    137       2.6145      0.09021
    138       2.6261      0.05122
    139       2.6267      0.04965
    140       2.6372      0.02011
    141       2.6442      0.00335
    142       2.6503     -0.00968
    143       2.6553     -0.01928
    144       2.6648     -0.03473
    145       2.6763     -0.04922
    146       2.6846     -0.05701
    147       2.6904     -0.06134
    148       2.6958     -0.06451
    149       2.7110     -0.06986
    150       2.7390     -0.06899
    151       2.7673     -0.05961
    152       2.7915     -0.04880

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8884      2.00000
      2     -32.8755      2.00000
      3     -32.8483      2.00000
      4     -32.6944      2.00000
      5     -32.6398      2.00000
      6     -32.5517      2.00000
      7     -32.5028      2.00000
      8     -32.4138      2.00000
      9     -32.3055      2.00000
     10     -32.2025      2.00000
     11     -31.9280      2.00000
     12     -31.1080      2.00000
     13     -16.1986      2.00000
     14     -16.1052      2.00000
     15     -16.0017      2.00000
     16     -15.9380      2.00000
     17     -15.9060      2.00000
     18     -15.8888      2.00000
     19     -15.8402      2.00000
     20     -15.7982      2.00000
     21     -15.7777      2.00000
     22     -15.7380      2.00000
     23     -15.6222      2.00000
     24     -15.6107      2.00000
     25     -15.5938      2.00000
     26     -15.5621      2.00000
     27     -15.5453      2.00000
     28     -15.5136      2.00000
     29     -15.5030      2.00000
     30     -15.4739      2.00000
     31     -15.4552      2.00000
     32     -15.4180      2.00000
     33     -15.3978      2.00000
     34     -15.3816      2.00000
     35     -15.3287      2.00000
     36     -15.2867      2.00000
     37     -15.2279      2.00000
     38     -15.1919      2.00000
     39     -15.1828      2.00000
     40     -15.1739      2.00000
     41     -15.1352      2.00000
     42     -15.0753      2.00000
     43     -14.9059      2.00000
     44     -14.8003      2.00000
     45     -14.7686      2.00000
     46     -14.1833      2.00000
     47     -14.1724      2.00000
     48     -14.0764      2.00000
     49     -10.6531      2.00000
     50     -10.5278      2.00000
     51     -10.2463      2.00000
     52     -10.1979      2.00000
     53      -9.9066      2.00000
     54      -9.7747      2.00000
     55      -9.7224      2.00000
     56      -9.6808      2.00000
     57      -9.6221      2.00000
     58      -9.6098      2.00000
     59      -9.2031      2.00000
     60      -9.1385      2.00000
     61      -8.9920      2.00000
     62      -8.9333      2.00000
     63      -8.7834      2.00000
     64      -8.6585      2.00000
     65      -8.5899      2.00000
     66      -8.5083      2.00000
     67      -2.5467      2.00000
     68      -2.3856      2.00000
     69      -2.1962      2.00000
     70      -2.1824      2.00000
     71      -1.8742      2.00000
     72      -1.8601      2.00000
     73      -1.7639      2.00000
     74      -1.6742      2.00000
     75      -1.6640      2.00000
     76      -1.3595      2.00000
     77      -1.3485      2.00000
     78      -1.1934      2.00000
     79      -1.1369      2.00000
     80      -1.0625      2.00000
     81      -1.0552      2.00000
     82      -1.0103      2.00000
     83      -0.9139      2.00000
     84      -0.9048      2.00000
     85      -0.8951      2.00000
     86      -0.8106      2.00000
     87      -0.7570      2.00000
     88      -0.7118      2.00000
     89      -0.6250      2.00000
     90      -0.6062      2.00000
     91      -0.5997      2.00000
     92      -0.5378      2.00000
     93      -0.3496      2.00000
     94      -0.3168      2.00000
     95      -0.1122      2.00000
     96      -0.0698      2.00000
     97      -0.0160      2.00000
     98       0.0178      2.00000
     99       0.0592      2.00000
    100       0.1081      2.00000
    101       0.2017      2.00000
    102       0.2384      2.00000
    103       0.2444      2.00000
    104       0.2720      2.00000
    105       0.3524      2.00000
    106       0.3631      2.00000
    107       0.5262      2.00000
    108       0.5449      2.00000
    109       0.5732      2.00000
    110       0.6124      2.00000
    111       0.6353      2.00000
    112       0.8505      2.00000
    113       0.8726      2.00000
    114       0.9702      2.00000
    115       1.0017      2.00000
    116       1.1169      2.00000
    117       1.4564      2.00000
    118       1.5064      2.00000
    119       1.7089      2.00000
    120       1.7542      2.00000
    121       1.9961      2.00349
    122       2.3182      1.97786
    123       2.4135      1.51053
    124       2.4581      1.16188
    125       2.4593      1.15152
    126       2.4710      1.05343
    127       2.5010      0.80109
    128       2.5137      0.69716
    129       2.5365      0.52233
    130       2.5491      0.43341
    131       2.5650      0.33090
    132       2.5738      0.27944
    133       2.5873      0.20743
    134       2.5928      0.18069
    135       2.6043      0.12989
    136       2.6097      0.10815
    137       2.6173      0.08038
    138       2.6218      0.06493
    139       2.6276      0.04675
    140       2.6377      0.01894
    141       2.6550     -0.01882
    142       2.6644     -0.03416
    143       2.6762     -0.04914
    144       2.6817     -0.05457
    145       2.6874     -0.05925
    146       2.6922     -0.06244
    147       2.7051     -0.06839
    148       2.7122     -0.07008
    149       2.7265     -0.07078
    150       2.7597     -0.06264
    151       2.7745     -0.05652
    152       2.7950     -0.04720

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8862      2.00000
      2     -32.8737      2.00000
      3     -32.8521      2.00000
      4     -32.6944      2.00000
      5     -32.6398      2.00000
      6     -32.5517      2.00000
      7     -32.5032      2.00000
      8     -32.4138      2.00000
      9     -32.3056      2.00000
     10     -32.2026      2.00000
     11     -31.9279      2.00000
     12     -31.1083      2.00000
     13     -16.1831      2.00000
     14     -16.0984      2.00000
     15     -16.0073      2.00000
     16     -15.9400      2.00000
     17     -15.8952      2.00000
     18     -15.8678      2.00000
     19     -15.8248      2.00000
     20     -15.7970      2.00000
     21     -15.7768      2.00000
     22     -15.7408      2.00000
     23     -15.6439      2.00000
     24     -15.6134      2.00000
     25     -15.5941      2.00000
     26     -15.5595      2.00000
     27     -15.5468      2.00000
     28     -15.5236      2.00000
     29     -15.5023      2.00000
     30     -15.4772      2.00000
     31     -15.4663      2.00000
     32     -15.4388      2.00000
     33     -15.4009      2.00000
     34     -15.3932      2.00000
     35     -15.3385      2.00000
     36     -15.2860      2.00000
     37     -15.2250      2.00000
     38     -15.1901      2.00000
     39     -15.1815      2.00000
     40     -15.1708      2.00000
     41     -15.1137      2.00000
     42     -15.0855      2.00000
     43     -14.8751      2.00000
     44     -14.7972      2.00000
     45     -14.7705      2.00000
     46     -14.1910      2.00000
     47     -14.1806      2.00000
     48     -14.1061      2.00000
     49     -10.6109      2.00000
     50     -10.5202      2.00000
     51     -10.2262      2.00000
     52     -10.1874      2.00000
     53      -9.8574      2.00000
     54      -9.7748      2.00000
     55      -9.7306      2.00000
     56      -9.6986      2.00000
     57      -9.6533      2.00000
     58      -9.6236      2.00000
     59      -9.1950      2.00000
     60      -9.0906      2.00000
     61      -9.0107      2.00000
     62      -8.9651      2.00000
     63      -8.7661      2.00000
     64      -8.6695      2.00000
     65      -8.6100      2.00000
     66      -8.5302      2.00000
     67      -2.5306      2.00000
     68      -2.4580      2.00000
     69      -2.1757      2.00000
     70      -2.1000      2.00000
     71      -1.9656      2.00000
     72      -1.8510      2.00000
     73      -1.7464      2.00000
     74      -1.7225      2.00000
     75      -1.6691      2.00000
     76      -1.4510      2.00000
     77      -1.3486      2.00000
     78      -1.2319      2.00000
     79      -1.2005      2.00000
     80      -1.1470      2.00000
     81      -1.0948      2.00000
     82      -1.0727      2.00000
     83      -0.9645      2.00000
     84      -0.9472      2.00000
     85      -0.7916      2.00000
     86      -0.7862      2.00000
     87      -0.7171      2.00000
     88      -0.7004      2.00000
     89      -0.6830      2.00000
     90      -0.5765      2.00000
     91      -0.5563      2.00000
     92      -0.5020      2.00000
     93      -0.4049      2.00000
     94      -0.3328      2.00000
     95      -0.2450      2.00000
     96      -0.1304      2.00000
     97      -0.0202      2.00000
     98       0.0503      2.00000
     99       0.0963      2.00000
    100       0.1596      2.00000
    101       0.1817      2.00000
    102       0.2323      2.00000
    103       0.2820      2.00000
    104       0.3433      2.00000
    105       0.3824      2.00000
    106       0.4030      2.00000
    107       0.4889      2.00000
    108       0.5521      2.00000
    109       0.6634      2.00000
    110       0.6774      2.00000
    111       0.7052      2.00000
    112       0.7657      2.00000
    113       0.9302      2.00000
    114       1.0052      2.00000
    115       1.0144      2.00000
    116       1.1783      2.00000
    117       1.5545      2.00000
    118       1.5659      2.00000
    119       1.6304      2.00000
    120       1.6724      2.00000
    121       2.1630      2.04879
    122       2.3711      1.77312
    123       2.4283      1.40129
    124       2.4499      1.22902
    125       2.4638      1.11376
    126       2.4886      0.90481
    127       2.5034      0.78115
    128       2.5195      0.65111
    129       2.5343      0.53855
    130       2.5398      0.49837
    131       2.5544      0.39815
    132       2.5710      0.29535
    133       2.5808      0.24072
    134       2.5868      0.20986
    135       2.5945      0.17279
    136       2.6005      0.14594
    137       2.6153      0.08722
    138       2.6181      0.07733
    139       2.6262      0.05108
    140       2.6344      0.02754
    141       2.6439      0.00392
    142       2.6490     -0.00719
    143       2.6587     -0.02520
    144       2.6721     -0.04439
    145       2.6785     -0.05152
    146       2.6835     -0.05610
    147       2.6946     -0.06389
    148       2.7035     -0.06786
    149       2.7185     -0.07081
    150       2.7307     -0.07040
    151       2.7423     -0.06821
    152       2.7742     -0.05668

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8841      2.00000
      2     -32.8701      2.00000
      3     -32.8575      2.00000
      4     -32.6944      2.00000
      5     -32.6397      2.00000
      6     -32.5517      2.00000
      7     -32.5035      2.00000
      8     -32.4137      2.00000
      9     -32.3056      2.00000
     10     -32.2027      2.00000
     11     -31.9277      2.00000
     12     -31.1084      2.00000
     13     -16.1611      2.00000
     14     -16.1037      2.00000
     15     -16.0035      2.00000
     16     -15.9538      2.00000
     17     -15.8812      2.00000
     18     -15.8325      2.00000
     19     -15.8067      2.00000
     20     -15.7796      2.00000
     21     -15.7673      2.00000
     22     -15.7455      2.00000
     23     -15.7185      2.00000
     24     -15.5940      2.00000
     25     -15.5823      2.00000
     26     -15.5587      2.00000
     27     -15.5525      2.00000
     28     -15.5315      2.00000
     29     -15.5075      2.00000
     30     -15.4990      2.00000
     31     -15.4768      2.00000
     32     -15.4551      2.00000
     33     -15.4074      2.00000
     34     -15.3931      2.00000
     35     -15.3451      2.00000
     36     -15.2885      2.00000
     37     -15.2130      2.00000
     38     -15.2055      2.00000
     39     -15.1780      2.00000
     40     -15.1590      2.00000
     41     -15.1032      2.00000
     42     -15.0890      2.00000
     43     -14.8332      2.00000
     44     -14.7946      2.00000
     45     -14.7801      2.00000
     46     -14.2037      2.00000
     47     -14.1888      2.00000
     48     -14.1332      2.00000
     49     -10.5516      2.00000
     50     -10.5319      2.00000
     51     -10.2057      2.00000
     52     -10.1732      2.00000
     53      -9.7865      2.00000
     54      -9.7601      2.00000
     55      -9.7384      2.00000
     56      -9.7122      2.00000
     57      -9.7000      2.00000
     58      -9.6559      2.00000
     59      -9.1486      2.00000
     60      -9.1456      2.00000
     61      -8.9916      2.00000
     62      -8.9752      2.00000
     63      -8.7331      2.00000
     64      -8.7109      2.00000
     65      -8.6054      2.00000
     66      -8.5660      2.00000
     67      -2.5184      2.00000
     68      -2.5024      2.00000
     69      -2.1032      2.00000
     70      -2.0883      2.00000
     71      -1.9705      2.00000
     72      -1.9640      2.00000
     73      -1.7281      2.00000
     74      -1.7033      2.00000
     75      -1.6247      2.00000
     76      -1.6097      2.00000
     77      -1.3324      2.00000
     78      -1.3294      2.00000
     79      -1.2519      2.00000
     80      -1.2271      2.00000
     81      -1.1364      2.00000
     82      -1.1298      2.00000
     83      -0.8876      2.00000
     84      -0.8716      2.00000
     85      -0.8662      2.00000
     86      -0.8546      2.00000
     87      -0.7155      2.00000
     88      -0.6841      2.00000
     89      -0.6434      2.00000
     90      -0.6257      2.00000
     91      -0.5318      2.00000
     92      -0.5258      2.00000
     93      -0.3454      2.00000
     94      -0.3286      2.00000
     95      -0.2807      2.00000
     96      -0.2610      2.00000
     97       0.0586      2.00000
     98       0.0669      2.00000
     99       0.0816      2.00000
    100       0.0994      2.00000
    101       0.2759      2.00000
    102       0.2889      2.00000
    103       0.2911      2.00000
    104       0.3023      2.00000
    105       0.5181      2.00000
    106       0.5324      2.00000
    107       0.5336      2.00000
    108       0.5446      2.00000
    109       0.6583      2.00000
    110       0.6683      2.00000
    111       0.6977      2.00000
    112       0.7086      2.00000
    113       0.9640      2.00000
    114       0.9983      2.00000
    115       1.1562      2.00000
    116       1.1718      2.00000
    117       1.5404      2.00000
    118       1.5625      2.00000
    119       1.6096      2.00000
    120       1.6636      2.00000
    121       2.3723      1.76683
    122       2.4207      1.45793
    123       2.4376      1.32894
    124       2.4422      1.29174
    125       2.4595      1.14970
    126       2.4749      1.02022
    127       2.4836      0.94625
    128       2.5277      0.58823
    129       2.5366      0.52184
    130       2.5398      0.49875
    131       2.5481      0.44022
    132       2.5617      0.35136
    133       2.5628      0.34474
    134       2.5917      0.18584
    135       2.6027      0.13652
    136       2.6051      0.12661
    137       2.6131      0.09515
    138       2.6267      0.04952
    139       2.6319      0.03427
    140       2.6380      0.01809
    141       2.6452      0.00107
    142       2.6521     -0.01320
    143       2.6565     -0.02144
    144       2.6630     -0.03204
    145       2.6697     -0.04140
    146       2.6860     -0.05819
    147       2.6913     -0.06188
    148       2.6996     -0.06635
    149       2.7075     -0.06908
    150       2.7296     -0.07052
    151       2.7566     -0.06379
    152       2.7887     -0.05010


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.374 -18.247  -0.000  -0.091   0.047  -0.004   0.053  -0.026
-18.247   9.381   0.001   0.044  -0.023  -0.000  -0.034   0.017
 -0.000   0.001  13.392   0.001   0.001  -6.388   0.004   0.003
 -0.091   0.044   0.001  13.388   0.001   0.004  -6.374  -0.005
  0.047  -0.023   0.001   0.001  13.384   0.003  -0.005  -6.378
 -0.004  -0.000  -6.388   0.004   0.003  14.262  -0.006  -0.003
  0.053  -0.034   0.004  -6.374  -0.005  -0.006  14.251   0.005
 -0.026   0.017   0.003  -0.005  -6.378  -0.003   0.005  14.251
  0.001  -0.000   0.017  -0.001  -0.001  -0.007  -0.000  -0.001
 -0.001  -0.001  -0.028   0.000  -0.001   0.012  -0.002  -0.000
  0.001   0.000   0.001  -0.035  -0.011   0.001   0.014   0.004
  0.001   0.000  -0.001   0.013  -0.030  -0.000  -0.006   0.012
 -0.003   0.001   0.001  -0.001   0.015   0.002   0.000  -0.006
 -0.000   0.000  -0.031   0.002   0.002   0.015  -0.000   0.002
  0.003   0.001   0.054  -0.001   0.002  -0.025   0.003  -0.000
 -0.000  -0.000  -0.002   0.065   0.020  -0.001  -0.030  -0.009
 -0.003  -0.000   0.002  -0.025   0.056  -0.000   0.012  -0.026
  0.007  -0.002  -0.000   0.001  -0.028  -0.003  -0.000   0.013
  0.000  -0.000  -0.003   0.001  -0.006   0.003  -0.000   0.002
  0.002   0.000   0.005  -0.001  -0.001  -0.003  -0.001   0.003
 -0.000  -0.000  -0.011  -0.005   0.004   0.003   0.006  -0.002
  0.000  -0.000   0.001  -0.011  -0.004  -0.002   0.001   0.002
  0.002   0.000   0.004   0.007  -0.010  -0.002  -0.004   0.002
  0.001  -0.000   0.004  -0.000   0.006  -0.004  -0.000  -0.004
  0.001  -0.001   0.008   0.001   0.001  -0.002  -0.000  -0.001
  0.000  -0.000  -0.004   0.001  -0.006   0.003  -0.000   0.002
  0.002   0.000   0.004  -0.001  -0.001  -0.003  -0.001   0.003
 -0.000  -0.000  -0.011  -0.005   0.004   0.003   0.006  -0.002
  0.000  -0.000   0.001  -0.011  -0.004  -0.002   0.001   0.002
  0.002   0.000   0.004   0.007  -0.010  -0.002  -0.004   0.002
  0.001  -0.000   0.004  -0.000   0.006  -0.004  -0.000  -0.004
  0.001  -0.000   0.008   0.001   0.001  -0.002  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.984  -0.042  -0.001  -0.007   0.004  -0.001  -0.005   0.001   0.007   0.002   0.013  -0.005   0.001   0.001  -0.001   0.001
 -0.042   0.580  -0.024  -0.123   0.039   0.003   0.022  -0.007  -0.035   0.006  -0.089   0.065  -0.037  -0.006  -0.002  -0.012
 -0.001  -0.024   2.021  -0.003  -0.007  -0.008   0.001   0.004   0.009  -0.069   0.022  -0.032   0.032  -0.002  -0.006   0.002
 -0.007  -0.123  -0.003   2.006   0.002   0.001   0.004  -0.002  -0.031  -0.005  -0.077  -0.001  -0.001  -0.004  -0.001  -0.006
  0.004   0.039  -0.007   0.002   2.021   0.004  -0.002  -0.007  -0.009  -0.032  -0.034  -0.072   0.039  -0.001  -0.004  -0.002
 -0.001   0.003  -0.008   0.001   0.004   0.007  -0.000  -0.001  -0.003   0.016  -0.006   0.012  -0.007  -0.000   0.003  -0.001
 -0.005   0.022   0.001   0.004  -0.002  -0.000   0.004   0.001   0.011  -0.002   0.018   0.003   0.001   0.002  -0.001   0.003
  0.001  -0.007   0.004  -0.002  -0.007  -0.001   0.001   0.006   0.000   0.012   0.012   0.018  -0.010  -0.000   0.002   0.001
  0.007  -0.035   0.009  -0.031  -0.009  -0.003   0.011   0.000   0.343  -0.007   0.124   0.049   0.038   0.050  -0.002   0.020
  0.002   0.006  -0.069  -0.005  -0.032   0.016  -0.002   0.012  -0.007   0.312  -0.026   0.098   0.033  -0.002   0.045  -0.004
  0.013  -0.089   0.022  -0.077  -0.034  -0.006   0.018   0.012   0.124  -0.026   0.319   0.026   0.033   0.020  -0.004   0.043
 -0.005   0.065  -0.032  -0.001  -0.072   0.012   0.003   0.018   0.049   0.098   0.026   0.303   0.050   0.006   0.016   0.003
  0.001  -0.037   0.032  -0.001   0.039  -0.007   0.001  -0.010   0.038   0.033   0.033   0.050   0.486   0.006   0.007   0.004
  0.001  -0.006  -0.002  -0.004  -0.001  -0.000   0.002  -0.000   0.050  -0.002   0.020   0.006   0.006   0.008  -0.000   0.003
 -0.001  -0.002  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.002   0.045  -0.004   0.016   0.007  -0.000   0.007  -0.001
  0.001  -0.012   0.002  -0.006  -0.002  -0.001   0.003   0.001   0.020  -0.004   0.043   0.003   0.004   0.003  -0.001   0.006
  0.001   0.009  -0.004  -0.001  -0.006   0.002   0.001   0.003   0.006   0.016   0.004   0.043   0.009   0.001   0.003   0.001
 -0.001  -0.005   0.004   0.000   0.003  -0.001   0.000  -0.001   0.006   0.007   0.004   0.009   0.065   0.001   0.001   0.001
 -0.013   0.062  -0.007   0.027  -0.070   0.009  -0.014   0.007  -0.122  -0.026  -0.154  -0.138  -0.278  -0.019  -0.005  -0.021
  0.035  -0.368   0.011  -0.014  -0.008   0.009  -0.029  -0.009  -0.280   0.030  -0.150  -0.054   0.022  -0.044   0.008  -0.022
 -0.010   0.150  -0.146  -0.044   0.080   0.025   0.010  -0.038   0.007  -0.313   0.024  -0.221  -0.217   0.004  -0.052   0.006
 -0.001   0.059   0.025  -0.158  -0.032  -0.003   0.017   0.005   0.131   0.033  -0.092  -0.012   0.001   0.020   0.002  -0.014
  0.018  -0.208   0.081   0.059  -0.138  -0.038  -0.008   0.018  -0.053  -0.219   0.029  -0.307  -0.243  -0.008  -0.035   0.003
  0.001  -0.020   0.062  -0.003   0.080  -0.021   0.002  -0.023   0.014  -0.160   0.015  -0.167  -0.161   0.003  -0.027   0.002
 -0.022   0.041   0.138   0.030  -0.004  -0.035  -0.014   0.001  -0.113   0.143  -0.138   0.028   0.421  -0.021   0.026  -0.021
  0.013  -0.062   0.024  -0.032   0.077  -0.016   0.016  -0.008   0.172   0.040   0.170   0.163   0.320   0.024   0.007   0.024
 -0.038   0.409  -0.011   0.008   0.001  -0.010   0.032   0.012   0.318  -0.037   0.176   0.069  -0.019   0.050  -0.008   0.025
  0.011  -0.173   0.177   0.051  -0.099  -0.034  -0.012   0.045   0.022   0.361  -0.041   0.255   0.243  -0.002   0.059  -0.008
  0.001  -0.051  -0.026   0.176   0.040   0.003  -0.021  -0.008  -0.156  -0.036   0.118   0.009  -0.007  -0.023  -0.002   0.017
 -0.020   0.249  -0.100  -0.066   0.158   0.045   0.009  -0.023   0.069   0.246  -0.058   0.352   0.287   0.010   0.039  -0.006
 -0.001   0.035  -0.072   0.005  -0.094   0.024  -0.002   0.028  -0.005   0.194  -0.015   0.199   0.170  -0.002   0.032  -0.002
  0.023  -0.042  -0.161  -0.035  -0.000   0.042   0.016   0.001   0.138  -0.150   0.144  -0.016  -0.544   0.025  -0.028   0.022


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0445: real time      0.0445
    FORLOC:  cpu time      0.0022: real time      0.0023
    FORNL :  cpu time      0.7575: real time      0.7578
    STRESS:  cpu time      1.0791: real time      1.0794
    FORCOR:  cpu time      0.0207: real time      0.0207
    FORHAR:  cpu time      0.0064: real time      0.0065
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0002: real time      0.0005

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5042.66079  5285.46883-15371.34375    -0.00724    -0.00000    -0.00752
  Hartree 10004.57456 10032.99110 -8207.21641    15.65134    -0.77314     0.13871
  E(xc)   -1028.87019 -1028.65534 -1032.57953     0.07166    -0.02632    -0.14190
  Local  -19989.03466-20281.65991 18662.96829   -19.96253    -1.16761    -2.65428
  n-local  2122.10350  2121.18108  2137.24302    -1.39339    -0.17599    -0.53661
  augment  -548.52303  -544.54300  -544.90865    -0.68468     0.32959     1.30883
  Kinetic  3900.35487  3896.93012  3866.45849     0.05397     0.35444     0.04880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      16.97649    -4.57647    24.33210    -6.27086    -1.45903    -1.84396
  in kB      21.67986    -5.84440    31.07336    -8.00821    -1.86326    -2.35483
  external pressure =       15.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.455E+02 -.681E+02 0.648E+03   0.423E+02 0.466E+02 -.629E+03   0.230E+01 0.286E+00 -.472E+01   0.219E+00 0.225E+02 -.134E+02
   -.458E+02 -.783E+02 -.635E+03   0.423E+02 0.466E+02 0.629E+03   0.253E+01 0.304E+01 0.409E+01   0.363E+00 0.295E+02 0.130E+01
   0.281E+02 -.436E+02 0.125E+02   -.231E+02 0.344E+02 -.315E-02   -.165E+01 0.127E+00 -.226E+00   -.319E+01 0.960E+01 -.122E+02
   -.438E+02 0.374E+02 0.629E+03   0.423E+02 -.466E+02 -.629E+03   0.219E+01 0.173E+01 -.431E+01   -.134E+01 0.577E+01 0.486E+01
   -.460E+02 0.495E+02 -.620E+03   0.423E+02 -.466E+02 0.629E+03   0.261E+01 -.918E+00 0.391E+01   0.415E+00 -.340E+01 -.131E+02
   0.226E+02 0.496E+02 0.103E+02   -.231E+02 -.343E+02 -.315E-02   -.192E+01 0.132E+01 -.512E-01   0.275E+01 -.176E+02 -.102E+02
   0.102E+02 0.676E+01 0.667E+03   -.151E+02 0.196E+02 -.648E+03   0.262E+00 -.139E+00 -.284E+01   0.483E+01 -.265E+02 -.139E+02
   0.992E+01 0.117E+02 -.648E+03   -.151E+02 0.196E+02 0.648E+03   0.629E+00 -.130E+01 -.355E+00   0.468E+01 -.302E+02 -.578E+00
   0.428E+01 -.403E+02 0.791E+01   -.654E+01 0.409E+01 -.534E-02   0.375E+00 -.420E+00 0.592E-01   0.191E+01 0.363E+02 -.800E+01
   0.168E+02 0.611E+02 0.664E+03   -.151E+02 -.196E+02 -.648E+03   -.477E+00 -.241E+01 -.479E+01   -.861E+00 -.380E+02 -.902E+01
   0.178E+02 0.581E+02 -.647E+03   -.151E+02 -.196E+02 0.648E+03   -.605E+00 -.167E+01 0.308E+01   -.162E+01 -.358E+02 -.594E+01
   0.469E+01 -.156E+02 0.728E+01   -.653E+01 -.410E+01 -.534E-02   0.394E+00 0.409E+00 0.170E+00   0.153E+01 0.191E+02 -.752E+01
   0.812E+01 -.588E+02 0.356E+03   -.586E+01 0.506E+02 -.361E+03   0.632E+00 -.110E+01 0.476E+00   -.205E+01 0.874E+01 0.452E+01
   0.991E+01 -.656E+02 -.353E+03   -.586E+01 0.506E+02 0.361E+03   0.680E+00 -.120E+01 -.407E+00   -.383E+01 0.155E+02 -.744E+01
   0.651E+01 0.315E+02 0.109E+02   0.312E+01 -.792E+00 -.468E-02   0.377E+00 -.289E-01 0.460E-01   -.984E+01 -.305E+02 -.108E+02
   0.210E+01 0.369E+02 0.355E+03   -.586E+01 -.506E+02 -.361E+03   0.439E-01 0.129E+01 0.481E+00   0.401E+01 0.130E+02 0.611E+01
   0.264E+01 0.395E+02 -.352E+03   -.586E+01 -.506E+02 0.361E+03   0.646E-01 0.133E+01 -.424E+00   0.351E+01 0.106E+02 -.860E+01
   -.162E+02 0.205E+02 0.102E+02   0.311E+01 0.778E+00 -.468E-02   0.218E+00 0.345E+00 0.936E-01   0.126E+02 -.213E+02 -.101E+02
   0.437E+02 0.110E+02 0.356E+03   -.504E+02 -.134E+02 -.360E+03   0.118E+01 0.110E+01 0.837E+00   0.582E+01 0.224E+01 0.335E+01
   0.473E+02 0.132E+02 -.354E+03   -.504E+02 -.134E+02 0.360E+03   0.123E+01 0.114E+01 -.754E+00   0.229E+01 0.257E-01 -.609E+01
   -.858E+01 0.246E+02 0.113E+02   0.573E+01 -.160E+02 -.469E-02   0.479E-01 0.413E+00 0.199E+00   0.279E+01 -.895E+01 -.111E+02
   0.424E+02 -.351E+02 0.369E+03   -.504E+02 0.134E+02 -.360E+03   0.118E+01 -.147E+01 0.633E+00   0.710E+01 0.218E+02 -.951E+01
   0.481E+02 -.376E+02 -.366E+03   -.504E+02 0.134E+02 0.360E+03   0.130E+01 -.149E+01 -.570E+00   0.147E+01 0.243E+02 0.597E+01
   -.167E+02 -.215E+02 0.119E+02   0.574E+01 0.160E+02 -.469E-02   -.230E-01 -.456E+00 0.100E+00   0.108E+02 0.573E+01 -.118E+02
   -.277E+02 -.521E+02 0.884E+01   0.324E+02 0.264E+02 -.235E-02   -.198E+00 -.348E+00 0.759E-01   -.507E+01 0.253E+02 -.878E+01
   -.163E+02 -.176E+02 0.336E+03   0.233E+02 0.294E+02 -.321E+03   -.170E+01 -.146E+01 -.118E+01   -.590E+01 -.109E+02 -.151E+02
   -.204E+02 -.186E+02 -.331E+03   0.233E+02 0.294E+02 0.321E+03   -.173E+01 -.150E+01 0.115E+01   -.183E+01 -.987E+01 0.102E+02
   -.266E+02 0.253E+02 0.585E+01   0.324E+02 -.264E+02 -.235E-02   0.498E-01 0.411E+00 0.441E-01   -.626E+01 0.151E+01 -.574E+01
   -.124E+02 0.443E+02 0.321E+03   0.233E+02 -.294E+02 -.321E+03   -.153E+01 0.163E+01 -.130E+01   -.975E+01 -.157E+02 -.300E+00
   -.176E+02 0.467E+02 -.317E+03   0.233E+02 -.293E+02 0.321E+03   -.171E+01 0.172E+01 0.127E+01   -.467E+01 -.181E+02 -.407E+01
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.149E+02 0.175E+03   0.142E-13 0.782E-13 0.227E-12   0.674E+01 0.388E+00 -.519E+01   0.109E+02 -.153E+02 -.167E+03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.704737      1.202340      0.922324
      1.87545      4.48189      4.44144        -0.548830      0.835726     -0.545786
      5.48272      3.18471      2.43983         0.217579      0.488238     -0.005445
      5.59290     10.85131      0.43811        -0.672875     -1.720555      0.710210
      5.59290     10.85131      4.44144        -0.649059     -1.400191     -0.745639
      1.76527     12.14834      2.43983         0.387706     -0.993427     -0.076889
      0.94817      0.63679      0.43811         0.141438     -0.282445      1.473397
      0.94817      0.63679      4.44144         0.121378     -0.154975     -1.137072
      6.40992      7.02981      2.43983         0.061979     -0.290184     -0.135433
      4.66562     14.69641      0.43811         0.318842      1.034634      1.593705
      4.66562     14.69641      4.44144         0.448980      0.983873     -1.621875
      2.69247      8.30339      2.43983         0.109936     -0.142702     -0.159324
      1.06958      7.21918      0.43811         0.866744     -0.493116      0.301629
      1.06958      7.21918      4.44144         0.927161     -0.652335     -0.422524
      6.28859      0.44742      2.43983         0.191053      0.195339      0.085897
      4.78703      8.11402      0.43811         0.326999      0.626810      0.238530
      4.78703      8.11402      4.44144         0.386696      0.773093     -0.341149
      2.57114     14.88578      2.43983        -0.224626      0.303578      0.009169
      2.71433     10.43072      0.43811         0.327016      1.004119      0.376680
      2.71433     10.43072      4.44144         0.490680      1.005348     -0.481969
      4.64384     12.56908      2.43983         0.025618      0.092111      0.223743
      6.43178      4.90248      0.43811         0.365411     -1.386131      0.332150
      6.43178      4.90248      4.44144         0.507152     -1.363001     -0.477342
      0.92639      2.76412      2.43983        -0.085186     -0.202917      0.086577
      3.59909      5.47135      2.43983        -0.529295     -0.872898      0.044033
      3.75909      2.19525      0.43811        -0.616483     -0.622445     -0.731448
      3.75909      2.19525      4.44144        -0.672341     -0.608881      0.554411
      7.31654      9.86185      2.43983        -0.378226      0.814223      0.062410
      0.04164     13.13795      0.43811        -0.428997      0.945322     -0.943015
      0.04164     13.13795      4.44144        -0.711714      0.881450      0.810044
 -----------------------------------------------------------------------------------
    total drift:                               -0.873410      0.001529      2.736359


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.67294854 eV

  energy  without entropy=     -189.41059757  energy(sigma->0) =     -189.58549822
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0242: real time      0.0242


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     16.97649     -6.27086     -1.84396
     -6.27086     -4.57647     -1.45903
     -1.84396     -1.45903     24.33210
  FORCES: max atom, RMS     1.949376    0.863669
  FORCE total and by dimension    4.730507    1.621875
  Stress total and by dimension   31.478590   24.332102


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0173: real time      0.0315
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1963: real time      0.1963
     LOOP+:  cpu time    179.7440: real time    180.7708


--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5510: real time      2.5513
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6206: real time      2.6209

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.6849306E+01  (-0.2154047E+02)
 number of electron     252.0000038 magnetization 
 augmentation part      -19.3883530 magnetization 

 Broyden mixing:
  rms(total) = 0.76327E+01    rms(broyden)= 0.76325E+01
  rms(prec ) = 0.96604E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11908.75366867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.71474772
  PAW double counting   =     18768.39135583   -18436.93883626
  entropy T*S    EENTRO =        -0.09613150
  eigenvalues    EBANDS =     -2266.31618625
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -197.03161912 eV

  energy without entropy =     -196.93548763  energy(sigma->0) =     -196.99957529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0327
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.5598: real time      2.5601
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.6309: real time      2.6426

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.2414531E+03  (-0.4951953E+03)
 number of electron     252.0000021 magnetization 
 augmentation part       15.4315730 magnetization 

 Broyden mixing:
  rms(total) = 0.28695E+02    rms(broyden)= 0.28695E+02
  rms(prec ) = 0.33248E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1017
  0.1017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -12158.26212360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.89152934
  PAW double counting   =     19102.04247878   -18788.75511078
  entropy T*S    EENTRO =         0.02052502
  eigenvalues    EBANDS =     -2242.38912131
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -438.48472254 eV

  energy without entropy =     -438.50524756  energy(sigma->0) =     -438.49156421


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5925: real time      2.5925
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.6624: real time      2.6726

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.1738040E+03  (-0.1076425E+03)
 number of electron     252.0000035 magnetization 
 augmentation part       -8.4716942 magnetization 

 Broyden mixing:
  rms(total) = 0.12552E+02    rms(broyden)= 0.12552E+02
  rms(prec ) = 0.15661E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1921
  0.1921  0.1921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -12202.43554027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.13738882
  PAW double counting   =     19254.46337334   -18949.43586981
  entropy T*S    EENTRO =        -0.00961286
  eigenvalues    EBANDS =     -2016.36755331
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -264.68071410 eV

  energy without entropy =     -264.67110123  energy(sigma->0) =     -264.67750981


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0231: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6868: real time      2.6870
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.7596: real time      2.7676

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.1483832E+02  (-0.2305933E+03)
 number of electron     251.9999994 magnetization 
 augmentation part      -13.3306878 magnetization 

 Broyden mixing:
  rms(total) = 0.10171E+02    rms(broyden)= 0.10171E+02
  rms(prec ) = 0.13856E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2372
  0.2972  0.2972  0.1170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -12201.41017525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.88779018
  PAW double counting   =     19534.36952958   -19234.57287015
  entropy T*S    EENTRO =         0.01446841
  eigenvalues    EBANDS =     -1997.09823776
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -249.84239500 eV

  energy without entropy =     -249.85686341  energy(sigma->0) =     -249.84721780


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7672: real time      2.7675
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8399: real time      2.8493

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.2986736E+02  (-0.1971054E+03)
 number of electron     252.0000007 magnetization 
 augmentation part      -18.3734658 magnetization 

 Broyden mixing:
  rms(total) = 0.10566E+02    rms(broyden)= 0.10566E+02
  rms(prec ) = 0.13542E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2583
  0.3872  0.3872  0.1294  0.1294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -12162.14360316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.48816260
  PAW double counting   =     19693.73135307   -19394.83367659
  entropy T*S    EENTRO =        -0.04184738
  eigenvalues    EBANDS =     -2064.87724288
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -279.70975433 eV

  energy without entropy =     -279.66790695  energy(sigma->0) =     -279.69580521


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0225: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5364: real time      2.5368
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0431: real time      0.0431
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.6078: real time      2.6180

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4762776E+01  (-0.6877089E+02)
 number of electron     252.0000027 magnetization 
 augmentation part      -23.0731288 magnetization 

 Broyden mixing:
  rms(total) = 0.11963E+02    rms(broyden)= 0.11963E+02
  rms(prec ) = 0.14422E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2508
  0.4320  0.4320  0.1365  0.1365  0.1172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -12110.07294155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.02767255
  PAW double counting   =     19743.51961854   -19443.44039101
  entropy T*S    EENTRO =         0.02863499
  eigenvalues    EBANDS =     -2122.50222428
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -284.47253076 eV

  energy without entropy =     -284.50116575  energy(sigma->0) =     -284.48207575


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0230: real time      0.0321
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6070: real time      2.6072
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.6794: real time      2.6886

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.2818819E+02  (-0.2126050E+02)
 number of electron     251.9999995 magnetization 
 augmentation part      -27.2769594 magnetization 

 Broyden mixing:
  rms(total) = 0.71317E+01    rms(broyden)= 0.71316E+01
  rms(prec ) = 0.93981E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2322
  0.4163  0.4163  0.1652  0.1455  0.1455  0.1045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -12097.95702545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.78327012
  PAW double counting   =     19750.41050345   -19448.80012993
  entropy T*S    EENTRO =        -0.00111535
  eigenvalues    EBANDS =     -2107.68694308
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -256.28434023 eV

  energy without entropy =     -256.28322488  energy(sigma->0) =     -256.28396845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0300
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.9027: real time      2.9194
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9742: real time      2.9995

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.1064239E+02  (-0.4132489E+02)
 number of electron     251.9999994 magnetization 
 augmentation part      -29.8022816 magnetization 

 Broyden mixing:
  rms(total) = 0.48400E+01    rms(broyden)= 0.48398E+01
  rms(prec ) = 0.63011E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2278
  0.4039  0.4039  0.2520  0.1500  0.1500  0.1175  0.1175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -12087.95682943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.77137954
  PAW double counting   =     19732.43915612   -19430.54242821
  entropy T*S    EENTRO =        -0.07478025
  eigenvalues    EBANDS =     -2107.24554833
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -245.64195055 eV

  energy without entropy =     -245.56717030  energy(sigma->0) =     -245.61702380


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0313
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.8284: real time      2.8291
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8994: real time      2.9101

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.7358404E+01  (-0.2320869E+02)
 number of electron     252.0000016 magnetization 
 augmentation part      -31.8096034 magnetization 

 Broyden mixing:
  rms(total) = 0.38830E+01    rms(broyden)= 0.38829E+01
  rms(prec ) = 0.51185E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2265
  0.4240  0.4240  0.2271  0.2271  0.1299  0.1299  0.1413  0.1086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -12068.39089449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.66912341
  PAW double counting   =     19643.11758564   -19339.96559385
  entropy T*S    EENTRO =        -0.25760650
  eigenvalues    EBANDS =     -2120.42326082
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.28354660 eV

  energy without entropy =     -238.02594011  energy(sigma->0) =     -238.19767777


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0227: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8324: real time      2.8427
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9045: real time      2.9231

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.9207022E+01  (-0.8378708E+01)
 number of electron     252.0000008 magnetization 
 augmentation part      -34.8209008 magnetization 

 Broyden mixing:
  rms(total) = 0.30070E+01    rms(broyden)= 0.30069E+01
  rms(prec ) = 0.38589E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2381
  0.4521  0.4521  0.2848  0.2848  0.1446  0.1446  0.1346  0.1346  0.1104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -12050.47019256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.47446661
  PAW double counting   =     19561.11215539   -19256.17632438
  entropy T*S    EENTRO =         0.01401833
  eigenvalues    EBANDS =     -2130.99774769
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -229.07652429 eV

  energy without entropy =     -229.09054262  energy(sigma->0) =     -229.08119707


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0329
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7611: real time      2.7662
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8343: real time      2.8501

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.8783920E+01  (-0.1834572E+01)
 number of electron     252.0000003 magnetization 
 augmentation part      -31.8007492 magnetization 

 Broyden mixing:
  rms(total) = 0.33551E+01    rms(broyden)= 0.33550E+01
  rms(prec ) = 0.43716E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2313
  0.4692  0.4692  0.2720  0.2720  0.1712  0.1712  0.1279  0.1279  0.1162  0.1162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -12006.58554582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.96342080
  PAW double counting   =     19450.87262347   -19142.31473444
  entropy T*S    EENTRO =        -0.21394856
  eigenvalues    EBANDS =     -2168.98151995
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -220.29260448 eV

  energy without entropy =     -220.07865592  energy(sigma->0) =     -220.22128830


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0643: real time      3.0699
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1367: real time      3.1524

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.2514230E+01  (-0.1796086E+01)
 number of electron     252.0000001 magnetization 
 augmentation part      -32.9590359 magnetization 

 Broyden mixing:
  rms(total) = 0.26087E+01    rms(broyden)= 0.26085E+01
  rms(prec ) = 0.33490E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2555
  0.5692  0.5692  0.3136  0.3136  0.2408  0.1489  0.1489  0.1513  0.1513  0.1017
  0.1017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -12002.16423648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.96193402
  PAW double counting   =     19420.00220518   -19110.68526176
  entropy T*S    EENTRO =        -0.07618637
  eigenvalues    EBANDS =     -2171.78392859
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -217.77837399 eV

  energy without entropy =     -217.70218762  energy(sigma->0) =     -217.75297854


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0231: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7615: real time      2.7768
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8353: real time      2.8600

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4011552E+01  (-0.2357571E+01)
 number of electron     252.0000017 magnetization 
 augmentation part      -29.1624904 magnetization 

 Broyden mixing:
  rms(total) = 0.40565E+01    rms(broyden)= 0.40563E+01
  rms(prec ) = 0.53645E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2687
  0.6964  0.6964  0.3406  0.3406  0.2654  0.1519  0.1519  0.1365  0.1365  0.1087
  0.0998  0.0998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11979.05545656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.81598293
  PAW double counting   =     19327.24185637   -19014.92833247
  entropy T*S    EENTRO =        -0.24822908
  eigenvalues    EBANDS =     -2193.55974354
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -213.76682236 eV

  energy without entropy =     -213.51859328  energy(sigma->0) =     -213.68407933


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9336: real time      2.9859
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0064: real time      3.0684

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.5352581E+01  (-0.4881435E+01)
 number of electron     252.0000020 magnetization 
 augmentation part      -29.3235999 magnetization 

 Broyden mixing:
  rms(total) = 0.40677E+01    rms(broyden)= 0.40675E+01
  rms(prec ) = 0.53786E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2761
  0.7849  0.7849  0.3415  0.3415  0.1844  0.1844  0.1939  0.1939  0.1413  0.1413
  0.1072  0.0948  0.0948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11975.97707572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.85885613
  PAW double counting   =     19252.81079745   -18938.30774118
  entropy T*S    EENTRO =        -0.32965238
  eigenvalues    EBANDS =     -2193.43652601
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -208.41424169 eV

  energy without entropy =     -208.08458932  energy(sigma->0) =     -208.30435757


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9783: real time      2.9785
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0492: real time      3.0578

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.2730640E+01  (-0.2296497E+01)
 number of electron     251.9999990 magnetization 
 augmentation part      -29.0033449 magnetization 

 Broyden mixing:
  rms(total) = 0.30407E+01    rms(broyden)= 0.30405E+01
  rms(prec ) = 0.39339E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2863
  0.8282  0.8282  0.3352  0.3352  0.3008  0.3008  0.1736  0.1736  0.1551  0.1408
  0.1408  0.1089  0.0932  0.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11961.07975231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.70895675
  PAW double counting   =     19197.96989292   -18881.47656441
  entropy T*S    EENTRO =        -0.20903595
  eigenvalues    EBANDS =     -2207.56419893
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -205.68360193 eV

  energy without entropy =     -205.47456598  energy(sigma->0) =     -205.61392328


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8933: real time      2.8935
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9661: real time      2.9762

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.2569774E+00  (-0.3581806E+01)
 number of electron     252.0000008 magnetization 
 augmentation part      -27.0031994 magnetization 

 Broyden mixing:
  rms(total) = 0.53158E+01    rms(broyden)= 0.53156E+01
  rms(prec ) = 0.71112E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2724
  0.8293  0.8293  0.3671  0.3671  0.2794  0.2794  0.1753  0.1753  0.1582  0.1420
  0.1420  0.1098  0.0937  0.0937  0.0449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11954.30866883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.79044519
  PAW double counting   =     19150.83488481   -18833.11038610
  entropy T*S    EENTRO =        -0.15102282
  eigenvalues    EBANDS =     -2215.44897682
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -205.42662457 eV

  energy without entropy =     -205.27560175  energy(sigma->0) =     -205.37628363


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0301: real time      0.0442
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0225: real time      3.0227
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.1030: real time      3.1173

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.3310070E+00  (-0.2706738E+01)
 number of electron     251.9999991 magnetization 
 augmentation part      -27.3309248 magnetization 

 Broyden mixing:
  rms(total) = 0.40695E+01    rms(broyden)= 0.40692E+01
  rms(prec ) = 0.53956E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2799
  0.9233  0.9233  0.4292  0.4292  0.2489  0.2489  0.1636  0.1636  0.1751  0.1751
  0.1390  0.1390  0.1060  0.0942  0.0942  0.0257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11957.24702330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.87701180
  PAW double counting   =     19152.03306791   -18834.52104244
  entropy T*S    EENTRO =        -0.28537679
  eigenvalues    EBANDS =     -2211.91935478
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -205.09561760 eV

  energy without entropy =     -204.81024081  energy(sigma->0) =     -205.00049200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0226: real time      0.0324
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7315: real time      2.7316
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8045: real time      2.8144

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.3011294E+01  (-0.2291358E+01)
 number of electron     252.0000001 magnetization 
 augmentation part      -26.9344262 magnetization 

 Broyden mixing:
  rms(total) = 0.40214E+01    rms(broyden)= 0.40210E+01
  rms(prec ) = 0.53659E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2659
  0.8808  0.8808  0.4347  0.4347  0.2661  0.2661  0.1724  0.1724  0.1703  0.1703
  0.1402  0.1402  0.1075  0.0917  0.0917  0.0727  0.0267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11949.92488911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.02199408
  PAW double counting   =     19073.58413454   -18754.28180085
  entropy T*S    EENTRO =        -0.17628146
  eigenvalues    EBANDS =     -2218.27458054
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -202.08432334 eV

  energy without entropy =     -201.90804188  energy(sigma->0) =     -202.02556285


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8531: real time      2.8535
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9249: real time      2.9357

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.4546070E+00  (-0.1234140E+01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.0149487 magnetization 

 Broyden mixing:
  rms(total) = 0.35335E+01    rms(broyden)= 0.35334E+01
  rms(prec ) = 0.46986E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2609
  0.8860  0.8860  0.4608  0.4608  0.2781  0.2781  0.1896  0.1896  0.1678  0.1678
  0.1413  0.1413  0.1099  0.0917  0.0917  0.0931  0.0367  0.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11954.64637825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.06896194
  PAW double counting   =     19091.30458841   -18772.63972019
  entropy T*S    EENTRO =        -0.30906946
  eigenvalues    EBANDS =     -2212.37519880
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -201.62971635 eV

  energy without entropy =     -201.32064689  energy(sigma->0) =     -201.52669320


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0302
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0353: real time      3.0371
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.1076: real time      3.1173

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1882925E+01  (-0.8199613E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -30.1882916 magnetization 

 Broyden mixing:
  rms(total) = 0.18635E+01    rms(broyden)= 0.18633E+01
  rms(prec ) = 0.24920E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2767
  0.9837  0.9837  0.4683  0.4683  0.2941  0.2941  0.2586  0.2586  0.1629  0.1629
  0.1758  0.1359  0.1359  0.1152  0.0973  0.0924  0.0924  0.0504  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11962.10259749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.23062066
  PAW double counting   =     19089.29745008   -18771.18260312
  entropy T*S    EENTRO =        -0.09203449
  eigenvalues    EBANDS =     -2202.86472677
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -199.74679113 eV

  energy without entropy =     -199.65475663  energy(sigma->0) =     -199.71611296


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8134: real time      2.8136
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8866: real time      2.8970

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.1881676E+01  (-0.4037552E+00)
 number of electron     251.9999996 magnetization 
 augmentation part      -30.0583585 magnetization 

 Broyden mixing:
  rms(total) = 0.17105E+01    rms(broyden)= 0.17103E+01
  rms(prec ) = 0.22874E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2915
  1.0855  1.0855  0.5180  0.5180  0.3158  0.3158  0.2546  0.2546  0.2044  0.2044
  0.1663  0.1663  0.1363  0.1363  0.1124  0.0923  0.0923  0.0949  0.0505  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11954.82919866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.18327691
  PAW double counting   =     19082.62358944   -18763.10972418
  entropy T*S    EENTRO =        -0.10207313
  eigenvalues    EBANDS =     -2209.59808544
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -197.86511507 eV

  energy without entropy =     -197.76304194  energy(sigma->0) =     -197.83109069


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7730: real time      2.7733
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8434: real time      2.8550

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.1506397E+01  (-0.5642532E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.1991335 magnetization 

 Broyden mixing:
  rms(total) = 0.25578E+01    rms(broyden)= 0.25577E+01
  rms(prec ) = 0.33439E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2806
  1.0929  1.0929  0.5252  0.5252  0.3179  0.3179  0.2518  0.2518  0.1665  0.1665
  0.2176  0.1904  0.1364  0.1364  0.1114  0.0922  0.0922  0.0930  0.0514  0.0264
  0.0357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11943.68444663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.11912821
  PAW double counting   =     19040.01624371   -18718.61603961
  entropy T*S    EENTRO =        -0.36379836
  eigenvalues    EBANDS =     -2220.79690518
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.35871786 eV

  energy without entropy =     -195.99491950  energy(sigma->0) =     -196.23745174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9214: real time      2.9218
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9937: real time      3.0023

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.3914441E+00  (-0.1260524E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.6075826 magnetization 

 Broyden mixing:
  rms(total) = 0.26287E+01    rms(broyden)= 0.26286E+01
  rms(prec ) = 0.34816E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2802
  1.1073  1.1073  0.5317  0.5317  0.3227  0.3227  0.2623  0.2623  0.2000  0.2000
  0.1656  0.1656  0.1368  0.1368  0.1199  0.1199  0.1133  0.0923  0.0923  0.0966
  0.0502  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11944.41512217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.14491119
  PAW double counting   =     19042.83493606   -18721.33613295
  entropy T*S    EENTRO =        -0.29429752
  eigenvalues    EBANDS =     -2219.86866838
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.96727377 eV

  energy without entropy =     -195.67297624  energy(sigma->0) =     -195.86917459


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0291
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1630: real time      3.1631
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2342: real time      3.2420

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.4209847E+00  (-0.1041206E+00)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.7651470 magnetization 

 Broyden mixing:
  rms(total) = 0.21285E+01    rms(broyden)= 0.21284E+01
  rms(prec ) = 0.27899E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2838
  1.1261  1.1261  0.5414  0.5414  0.3446  0.3446  0.2735  0.2735  0.2098  0.2098
  0.1648  0.1648  0.1789  0.1789  0.1347  0.1347  0.0922  0.0922  0.1098  0.1098
  0.0996  0.0501  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11944.61022122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.14792948
  PAW double counting   =     19048.67388013   -18726.97926183
  entropy T*S    EENTRO =        -0.36008655
  eigenvalues    EBANDS =     -2219.38562908
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.54628906 eV

  energy without entropy =     -195.18620251  energy(sigma->0) =     -195.42626021


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0232: real time      0.0340
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0330: real time      3.0331
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1062: real time      3.1172

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.4096274E+00  (-0.1136380E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.9519329 magnetization 

 Broyden mixing:
  rms(total) = 0.17792E+01    rms(broyden)= 0.17791E+01
  rms(prec ) = 0.23203E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2927
  1.1479  1.1479  0.5744  0.5744  0.4198  0.4198  0.2926  0.2926  0.2319  0.2319
  0.1688  0.1688  0.1836  0.1779  0.1311  0.1311  0.1297  0.1297  0.1122  0.0924
  0.0924  0.0971  0.0501  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11944.22468168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.14517663
  PAW double counting   =     19052.85958441   -18730.81807024
  entropy T*S    EENTRO =        -0.34231950
  eigenvalues    EBANDS =     -2219.72345126
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.13666164 eV

  energy without entropy =     -194.79434214  energy(sigma->0) =     -195.02255514


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1407: real time      3.1409
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2140: real time      3.2239

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.4112353E+00  (-0.1142228E+00)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.9006770 magnetization 

 Broyden mixing:
  rms(total) = 0.18804E+01    rms(broyden)= 0.18802E+01
  rms(prec ) = 0.24699E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3257
  1.3236  1.3236  0.7071  0.7071  0.4867  0.4867  0.3498  0.3498  0.2387  0.2387
  0.2328  0.2328  0.1724  0.1724  0.1447  0.1447  0.1315  0.1315  0.1144  0.0923
  0.0923  0.0966  0.0966  0.0501  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11943.38056164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.13113702
  PAW double counting   =     19052.28506405   -18729.85329243
  entropy T*S    EENTRO =        -0.34197482
  eigenvalues    EBANDS =     -2220.53289854
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.72542636 eV

  energy without entropy =     -194.38345154  energy(sigma->0) =     -194.61143475


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7665: real time      2.7670
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8395: real time      2.8492

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.1230866E+01  (-0.4173126E+00)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.4278717 magnetization 

 Broyden mixing:
  rms(total) = 0.23920E+01    rms(broyden)= 0.23919E+01
  rms(prec ) = 0.31446E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3474
  1.5213  1.5213  0.7828  0.7828  0.5299  0.5299  0.3560  0.3560  0.2703  0.2703
  0.2307  0.2307  0.1711  0.1711  0.1890  0.1462  0.1462  0.1308  0.1308  0.1136
  0.0923  0.0923  0.0968  0.0932  0.0501  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11937.79867656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.06686342
  PAW double counting   =     19042.44906723   -18718.44562013
  entropy T*S    EENTRO =        -0.32606960
  eigenvalues    EBANDS =     -2226.40722514
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.49456077 eV

  energy without entropy =     -193.16849117  energy(sigma->0) =     -193.38587091


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0228: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7614: real time      2.7641
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8343: real time      2.8460

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.1809606E+01  (-0.2006513E+00)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3680644 magnetization 

 Broyden mixing:
  rms(total) = 0.15320E+01    rms(broyden)= 0.15319E+01
  rms(prec ) = 0.19723E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3669
  1.7165  1.7165  0.8089  0.8089  0.5650  0.5650  0.3790  0.3790  0.3040  0.3040
  0.2289  0.2289  0.2416  0.2065  0.1708  0.1708  0.1436  0.1436  0.1301  0.1301
  0.1137  0.0923  0.0923  0.0968  0.0928  0.0501  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11931.80059080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.03031617
  PAW double counting   =     19030.92626698   -18705.11322913
  entropy T*S    EENTRO =        -0.42496762
  eigenvalues    EBANDS =     -2232.26985042
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.68495481 eV

  energy without entropy =     -191.25998720  energy(sigma->0) =     -191.54329894


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0235: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0379: real time      3.0460
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0440
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1121: real time      3.1291

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.1078529E+01  (-0.2033111E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.6420856 magnetization 

 Broyden mixing:
  rms(total) = 0.10438E+01    rms(broyden)= 0.10437E+01
  rms(prec ) = 0.13507E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3865
  1.8990  1.8990  0.8512  0.8512  0.5935  0.5935  0.4286  0.4286  0.3235  0.3235
  0.2284  0.2284  0.2611  0.2611  0.1707  0.1707  0.1962  0.1439  0.1439  0.1301
  0.1301  0.1137  0.0923  0.0923  0.0968  0.0928  0.0501  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11930.78372052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.05077073
  PAW double counting   =     19028.06156787   -18701.25761895
  entropy T*S    EENTRO =        -0.39318844
  eigenvalues    EBANDS =     -2233.25133643
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.60642574 eV

  energy without entropy =     -190.21323730  energy(sigma->0) =     -190.47536292


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0234: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7474: real time      2.7477
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0437
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8215: real time      2.8289

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.8677138E+00  (-0.1146124E+00)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.5133778 magnetization 

 Broyden mixing:
  rms(total) = 0.12324E+01    rms(broyden)= 0.12323E+01
  rms(prec ) = 0.16039E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4022
  1.9876  1.9876  0.9197  0.9197  0.6168  0.6168  0.4877  0.4877  0.3470  0.3470
  0.2979  0.2979  0.2290  0.2290  0.2340  0.2049  0.1707  0.1707  0.1437  0.1437
  0.1301  0.1301  0.1137  0.0923  0.0923  0.0968  0.0928  0.0501  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11927.68716714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.02347773
  PAW double counting   =     19022.60963355   -18694.63861097
  entropy T*S    EENTRO =        -0.43466416
  eigenvalues    EBANDS =     -2236.57848099
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.73871198 eV

  energy without entropy =     -189.30404782  energy(sigma->0) =     -189.59382392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0237: real time      0.0309
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9708: real time      2.9760
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0603: real time      0.0604
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0617: real time      3.0741

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.2751077E+00  (-0.6033245E-01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3626477 magnetization 

 Broyden mixing:
  rms(total) = 0.16898E+01    rms(broyden)= 0.16897E+01
  rms(prec ) = 0.22087E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4047
  2.0519  2.0519  0.9546  0.9546  0.6323  0.6323  0.5035  0.5035  0.3526  0.3526
  0.2959  0.2959  0.2287  0.2287  0.2302  0.2302  0.1707  0.1707  0.1878  0.1438
  0.1438  0.1301  0.1301  0.1137  0.0923  0.0923  0.0968  0.0928  0.0501  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11926.18150345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.02140340
  PAW double counting   =     19013.83357539   -18685.29358396
  entropy T*S    EENTRO =        -0.41357787
  eigenvalues    EBANDS =     -2238.39701778
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.46360426 eV

  energy without entropy =     -189.05002639  energy(sigma->0) =     -189.32574497


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0228: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9927: real time      2.9951
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0673: real time      3.0783

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.2001784E+00  (-0.7644683E-01)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.4163578 magnetization 

 Broyden mixing:
  rms(total) = 0.14428E+01    rms(broyden)= 0.14428E+01
  rms(prec ) = 0.18785E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4101
  2.1054  2.1054  0.9867  0.9867  0.6559  0.6559  0.5209  0.5209  0.3784  0.3784
  0.3218  0.3218  0.2285  0.2285  0.2669  0.2669  0.1707  0.1707  0.1971  0.1438
  0.1438  0.1301  0.1301  0.0923  0.0923  0.1137  0.1335  0.0968  0.0928  0.0501
  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11926.01092306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.03175577
  PAW double counting   =     19013.68738859   -18684.94015901
  entropy T*S    EENTRO =        -0.42446360
  eigenvalues    EBANDS =     -2238.57412454
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.26342585 eV

  energy without entropy =     -188.83896225  energy(sigma->0) =     -189.12193799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.2082: real time      3.2600
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.2821: real time      3.3440

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.9552483E-01  (-0.8756118E-01)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.4140172 magnetization 

 Broyden mixing:
  rms(total) = 0.13640E+01    rms(broyden)= 0.13637E+01
  rms(prec ) = 0.17725E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4170
  2.1418  2.1418  1.0202  1.0202  0.6922  0.6922  0.5484  0.5484  0.4135  0.4135
  0.3347  0.3347  0.2960  0.2960  0.2287  0.2287  0.2435  0.1707  0.1707  0.2009
  0.1437  0.1437  0.1301  0.1301  0.1137  0.0923  0.0923  0.0501  0.0927  0.0968
  0.0962  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11925.47462079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.03009758
  PAW double counting   =     19014.14700551   -18685.20822609
  entropy T*S    EENTRO =        -0.40288420
  eigenvalues    EBANDS =     -2239.22637305
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.16790102 eV

  energy without entropy =     -188.76501683  energy(sigma->0) =     -189.03360629


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0234: real time      0.0320
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1475: real time      3.1600
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.2213: real time      3.2424

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.7112676E-01  (-0.2036052E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3470799 magnetization 

 Broyden mixing:
  rms(total) = 0.14255E+01    rms(broyden)= 0.14252E+01
  rms(prec ) = 0.18538E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4110
  2.1479  2.1479  1.0220  1.0220  0.7076  0.7076  0.5528  0.5528  0.4253  0.4253
  0.3374  0.3374  0.2941  0.2941  0.2288  0.2288  0.2354  0.1707  0.1707  0.2052
  0.1437  0.1437  0.1301  0.1301  0.1569  0.1137  0.0923  0.0923  0.0968  0.0928
  0.0501  0.0264  0.0816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11925.20790229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.02746428
  PAW double counting   =     19011.94848561   -18682.98845380
  entropy T*S    EENTRO =        -0.39798302
  eigenvalues    EBANDS =     -2239.58773856
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.23902778 eV

  energy without entropy =     -188.84104476  energy(sigma->0) =     -189.10636678


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1020: real time      3.1024
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1749: real time      3.1854

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.5266015E-02  (-0.2463980E+00)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.3540260 magnetization 

 Broyden mixing:
  rms(total) = 0.13635E+01    rms(broyden)= 0.13632E+01
  rms(prec ) = 0.17632E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4072
  2.1523  2.1523  1.0218  1.0218  0.7315  0.7315  0.5601  0.5601  0.4359  0.4359
  0.3401  0.3401  0.2868  0.2868  0.2288  0.2288  0.1707  0.1707  0.2076  0.2076
  0.1916  0.1916  0.1438  0.1438  0.1301  0.1301  0.1137  0.0923  0.0923  0.0968
  0.0928  0.0501  0.0264  0.0769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11925.10650697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.02864304
  PAW double counting   =     19012.01945742   -18683.02904186
  entropy T*S    EENTRO =        -0.37483615
  eigenvalues    EBANDS =     -2239.74910928
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.24429380 eV

  energy without entropy =     -188.86945765  energy(sigma->0) =     -189.11934841


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0313
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0768: real time      3.0777
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1505: real time      3.1617

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.1371397E-01  (-0.3540509E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3122679 magnetization 

 Broyden mixing:
  rms(total) = 0.13605E+01    rms(broyden)= 0.13601E+01
  rms(prec ) = 0.17645E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4009
  2.1551  2.1551  1.0280  1.0280  0.7327  0.7327  0.5649  0.5649  0.4420  0.4420
  0.3419  0.3419  0.2992  0.2992  0.2287  0.2287  0.2404  0.2404  0.1119  0.1707
  0.1707  0.1969  0.1438  0.1438  0.1301  0.1301  0.0923  0.0923  0.1137  0.1306
  0.0968  0.0928  0.0501  0.0264  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11924.77661291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.02197286
  PAW double counting   =     19011.90649669   -18682.87387407
  entropy T*S    EENTRO =        -0.39639981
  eigenvalues    EBANDS =     -2240.10669053
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.25800777 eV

  energy without entropy =     -188.86160796  energy(sigma->0) =     -189.12587450


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0302
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1245: real time      3.1247
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1955: real time      3.2057

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.5266611E-01  (-0.2801555E+00)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.3464578 magnetization 

 Broyden mixing:
  rms(total) = 0.12602E+01    rms(broyden)= 0.12599E+01
  rms(prec ) = 0.16260E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4057
  2.1617  2.1617  1.0308  1.0308  0.7428  0.7428  0.5507  0.5507  0.3988  0.3988
  0.4209  0.4209  0.3369  0.3369  0.3056  0.3056  0.2287  0.2287  0.2351  0.2351
  0.1707  0.1707  0.1971  0.1437  0.1437  0.1301  0.1301  0.1137  0.0923  0.0923
  0.0968  0.0928  0.0501  0.0264  0.0855  0.0434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11924.79936533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.02525311
  PAW double counting   =     19011.98479735   -18682.91933747
  entropy T*S    EENTRO =        -0.38778055
  eigenvalues    EBANDS =     -2240.07600876
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.20534166 eV

  energy without entropy =     -188.81756110  energy(sigma->0) =     -189.07608147


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0243: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1186: real time      3.1187
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1937: real time      3.2023

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.1651090E-01  (-0.2864981E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3460356 magnetization 

 Broyden mixing:
  rms(total) = 0.12178E+01    rms(broyden)= 0.12175E+01
  rms(prec ) = 0.15730E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4400
  2.2836  2.2836  1.2023  1.2023  0.7761  0.7761  0.6333  0.6333  0.5918  0.5918
  0.4704  0.4704  0.3451  0.3451  0.3456  0.3456  0.2287  0.2287  0.2837  0.2837
  0.1707  0.1707  0.2004  0.1824  0.1437  0.1437  0.1301  0.1301  0.1137  0.0923
  0.0923  0.0968  0.0928  0.0501  0.0264  0.0825  0.0391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11924.91694164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.01972879
  PAW double counting   =     19012.84238884   -18683.76648140
  entropy T*S    EENTRO =        -0.42230640
  eigenvalues    EBANDS =     -2239.91231894
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.18883075 eV

  energy without entropy =     -188.76652435  energy(sigma->0) =     -189.04806195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0227: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8986: real time      2.8990
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0431: real time      0.0431
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9714: real time      2.9813

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.2001202E+00  (-0.1954765E+00)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.3374943 magnetization 

 Broyden mixing:
  rms(total) = 0.11840E+01    rms(broyden)= 0.11837E+01
  rms(prec ) = 0.15386E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4455
  2.3537  2.3537  1.2891  1.2891  0.7930  0.7930  0.6728  0.6728  0.5973  0.5973
  0.4794  0.4794  0.3462  0.3462  0.3430  0.3430  0.2287  0.2287  0.2746  0.2746
  0.1707  0.1707  0.2041  0.2041  0.1907  0.1437  0.1437  0.1301  0.1301  0.1137
  0.0923  0.0923  0.0968  0.0928  0.0501  0.0264  0.0826  0.0392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11924.45616257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.01500965
  PAW double counting   =     19013.77400585   -18684.30227166
  entropy T*S    EENTRO =        -0.40161794
  eigenvalues    EBANDS =     -2240.58477386
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.98871053 eV

  energy without entropy =     -188.58709259  energy(sigma->0) =     -188.85483789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0313
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      3.0849: real time      3.1168
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1592: real time      3.2005

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.1646086E-01  (-0.2016963E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3638455 magnetization 

 Broyden mixing:
  rms(total) = 0.11390E+01    rms(broyden)= 0.11387E+01
  rms(prec ) = 0.14783E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4411
  2.3766  2.3766  1.3133  1.3133  0.8001  0.8001  0.6836  0.6836  0.5980  0.5980
  0.4800  0.4800  0.3464  0.3464  0.3378  0.3378  0.2287  0.2287  0.2712  0.2712
  0.1707  0.1707  0.1994  0.1942  0.1942  0.1437  0.1437  0.1301  0.1301  0.1667
  0.1137  0.0923  0.0923  0.0968  0.0928  0.0501  0.0264  0.0391  0.0825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11924.78313811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.01068810
  PAW double counting   =     19016.29376230   -18686.79404697
  entropy T*S    EENTRO =        -0.42567999
  eigenvalues    EBANDS =     -2240.24093501
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.97224967 eV

  energy without entropy =     -188.54656968  energy(sigma->0) =     -188.83035634


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0577: real time      3.0578
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1309: real time      3.1413

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.1734407E-01  (-0.1796665E+00)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3823687 magnetization 

 Broyden mixing:
  rms(total) = 0.10704E+01    rms(broyden)= 0.10700E+01
  rms(prec ) = 0.13811E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4850
  2.7267  2.7267  1.5430  1.5430  0.8858  0.8858  0.6982  0.6982  0.6137  0.6137
  0.5307  0.5307  0.4323  0.4323  0.3453  0.3453  0.3526  0.3526  0.3090  0.2287
  0.2287  0.2782  0.1707  0.1707  0.2014  0.1887  0.1437  0.1437  0.1301  0.1301
  0.1137  0.0923  0.0923  0.1352  0.0968  0.0928  0.0501  0.0264  0.0392  0.0826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11924.70213548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.00890529
  PAW double counting   =     19017.08827843   -18687.51320174
  entropy T*S    EENTRO =        -0.40844731
  eigenvalues    EBANDS =     -2240.39540478
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.95490560 eV

  energy without entropy =     -188.54645828  energy(sigma->0) =     -188.81875649


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0298
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8038: real time      2.8044
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8767: real time      2.8852

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.2149327E+00  (-0.2342540E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.2927283 magnetization 

 Broyden mixing:
  rms(total) = 0.97434E+00    rms(broyden)= 0.97398E+00
  rms(prec ) = 0.12485E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5130
  3.1295  3.1295  1.6625  1.6625  0.9233  0.9233  0.6985  0.6985  0.6307  0.6307
  0.5706  0.5706  0.4647  0.4647  0.3458  0.3458  0.3615  0.3615  0.3181  0.3181
  0.2287  0.2287  0.2720  0.1707  0.1707  0.2014  0.1883  0.1437  0.1437  0.1301
  0.1301  0.1137  0.0923  0.0923  0.1287  0.0968  0.0928  0.0501  0.0264  0.0392
  0.0825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11923.62053480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.97915607
  PAW double counting   =     19023.01720406   -18692.82957009
  entropy T*S    EENTRO =        -0.44986478
  eigenvalues    EBANDS =     -2241.80346334
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.73997288 eV

  energy without entropy =     -188.29010810  energy(sigma->0) =     -188.59001795


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0467: real time      3.0474
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0431: real time      0.0432
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1187: real time      3.1286

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.1024124E+00  (-0.1641035E+00)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.4528061 magnetization 

 Broyden mixing:
  rms(total) = 0.70916E+00    rms(broyden)= 0.70880E+00
  rms(prec ) = 0.90813E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5454
  3.5357  3.5357  1.7478  1.7478  0.9740  0.9740  0.7007  0.7007  0.6606  0.6606
  0.6323  0.6323  0.5075  0.5075  0.4056  0.4056  0.3464  0.3464  0.3642  0.3642
  0.3304  0.2287  0.2287  0.2748  0.1707  0.1707  0.2013  0.1880  0.1437  0.1437
  0.1301  0.1301  0.1137  0.0923  0.0923  0.1285  0.0968  0.0928  0.0501  0.0264
  0.0392  0.0825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11924.21375285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.97365796
  PAW double counting   =     19031.78180321   -18701.33906580
  entropy T*S    EENTRO =        -0.44282333
  eigenvalues    EBANDS =     -2241.36447969
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.63756049 eV

  energy without entropy =     -188.19473716  energy(sigma->0) =     -188.48995272


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0327
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.5703: real time      2.5704
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.6446: real time      2.6551

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2204047E+00  (-0.2174219E+00)
 number of electron     252.0000005 magnetization 
 augmentation part      -27.9782992 magnetization 

 Broyden mixing:
  rms(total) = 0.81343E+00    rms(broyden)= 0.81324E+00
  rms(prec ) = 0.10765E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5333
  3.4789  3.4789  1.7691  1.7691  0.9843  0.9843  0.6962  0.6962  0.6610  0.6610
  0.6358  0.6358  0.5082  0.5082  0.4057  0.4057  0.3464  0.3464  0.3607  0.3607
  0.3272  0.2287  0.2287  0.2751  0.0862  0.1707  0.1707  0.2013  0.1879  0.1437
  0.1437  0.1301  0.1301  0.1137  0.0923  0.0923  0.1284  0.0968  0.0928  0.0501
  0.0264  0.0392  0.0825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11922.37967948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.94742690
  PAW double counting   =     19035.60091852   -18703.93205991
  entropy T*S    EENTRO =        -0.47833303
  eigenvalues    EBANDS =     -2244.14252880
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.41715581 eV

  energy without entropy =     -187.93882277  energy(sigma->0) =     -188.25771146


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0288
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8253: real time      2.8255
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8988: real time      2.9063

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.8555236E+00  (-0.4470668E+00)
 number of electron     252.0000021 magnetization 
 augmentation part      -27.3809009 magnetization 

 Broyden mixing:
  rms(total) = 0.37126E+01    rms(broyden)= 0.37125E+01
  rms(prec ) = 0.49685E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5213
  3.4830  3.4830  1.7716  1.7716  0.9852  0.9852  0.6962  0.6962  0.6620  0.6620
  0.6356  0.6356  0.5081  0.5081  0.4055  0.4055  0.3464  0.3464  0.3603  0.3603
  0.3269  0.2287  0.2287  0.2751  0.0747  0.1707  0.1707  0.2013  0.1879  0.1437
  0.1437  0.1301  0.1301  0.0024  0.0923  0.0923  0.1137  0.1284  0.0968  0.0928
  0.0501  0.0264  0.0392  0.0825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11921.81877613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.94328906
  PAW double counting   =     19035.34138366   -18703.37470050
  entropy T*S    EENTRO =        -0.11446322
  eigenvalues    EBANDS =     -2246.21651226
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.27267938 eV

  energy without entropy =     -189.15821616  energy(sigma->0) =     -189.23452497


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1623: real time      3.1624
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.2370: real time      3.2464

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.4624129E-01  (-0.3346967E+00)
 number of electron     252.0000017 magnetization 
 augmentation part      -27.3485412 magnetization 

 Broyden mixing:
  rms(total) = 0.38294E+01    rms(broyden)= 0.38294E+01
  rms(prec ) = 0.51446E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5213
  3.4947  2.6958  2.6958  1.0953  1.0953  0.7790  0.7790  0.7021  0.7021  0.5897
  0.5897  0.5333  0.5333  0.4345  0.4345  0.1667  0.3672  0.3672  0.3728  0.2579
  0.2579  0.1725  0.1725  0.1925  0.1925  0.1896  0.1896  0.1235  0.1235  0.0979
  0.0979  0.0106  0.0898  0.0734  0.0734  0.0047  0.0195  0.0195  0.0265  0.0405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11921.76244373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.95283998
  PAW double counting   =     19034.71256060   -18702.84612020
  entropy T*S    EENTRO =        -0.15300601
  eigenvalues    EBANDS =     -2246.18985130
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.31892067 eV

  energy without entropy =     -189.16591465  energy(sigma->0) =     -189.26791866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0330
    SETDIJ:  cpu time      0.0045: real time      0.0044
     EDDAV:  cpu time      2.8583: real time      2.8615
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9323: real time      2.9463

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.1025531E+02  (-0.2188100E+01)
 number of electron     252.0000042 magnetization 
 augmentation part      -24.7521354 magnetization 

 Broyden mixing:
  rms(total) = 0.81753E+01    rms(broyden)= 0.81752E+01
  rms(prec ) = 0.10899E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5049
  3.1292  2.7842  2.7842  1.0622  1.0622  0.7957  0.7957  0.7025  0.7025  0.6243
  0.6243  0.5394  0.5394  0.4384  0.4384  0.3648  0.3648  0.3741  0.0913  0.2585
  0.2585  0.1711  0.1711  0.1892  0.1892  0.1880  0.1880  0.0378  0.1299  0.1299
  0.0964  0.0964  0.0029  0.0863  0.0734  0.0734  0.0195  0.0195  0.0267  0.0398
  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11918.71415255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.91982882
  PAW double counting   =     19049.01600211   -18715.30037863
  entropy T*S    EENTRO =        -0.07134201
  eigenvalues    EBANDS =     -2261.39128824
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -199.57423051 eV

  energy without entropy =     -199.50288850  energy(sigma->0) =     -199.55044984


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8762: real time      2.8768
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9496: real time      2.9604

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4993851E+01  (-0.2459509E+00)
 number of electron     252.0000038 magnetization 
 augmentation part      -25.3612104 magnetization 

 Broyden mixing:
  rms(total) = 0.75573E+01    rms(broyden)= 0.75573E+01
  rms(prec ) = 0.10125E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4845
  3.0207  2.4869  2.4869  0.9718  0.9718  0.6976  0.6976  0.7946  0.7946  0.7096
  0.7096  0.3336  0.5386  0.5386  0.4414  0.4414  0.3630  0.3630  0.3734  0.2535
  0.2535  0.1719  0.1719  0.1889  0.1889  0.1981  0.1981  0.1428  0.1428  0.1053
  0.1053  0.0269  0.0269  0.0872  0.0872  0.0768  0.0768  0.0040  0.0196  0.0196
  0.0260  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11919.79491023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.94050915
  PAW double counting   =     19048.46804906   -18715.29377904
  entropy T*S    EENTRO =        -0.03109293
  eigenvalues    EBANDS =     -2254.83625556
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.58037955 eV

  energy without entropy =     -194.54928662  energy(sigma->0) =     -194.57001524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0307
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8067: real time      2.8069
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8792: real time      2.8889

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4745041E+00  (-0.7447489E-01)
 number of electron     252.0000040 magnetization 
 augmentation part      -25.4142877 magnetization 

 Broyden mixing:
  rms(total) = 0.76404E+01    rms(broyden)= 0.76404E+01
  rms(prec ) = 0.10238E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4712
  2.2247  2.2247  2.2412  2.2412  0.9157  0.9157  0.6952  0.6952  0.6494  0.6494
  0.5462  0.5462  0.5278  0.2522  0.2522  0.4431  0.4431  0.3587  0.3587  0.3785
  0.2472  0.2472  0.2016  0.2016  0.1720  0.1720  0.2271  0.1891  0.1891  0.0353
  0.0353  0.1193  0.1193  0.0997  0.0997  0.0034  0.0919  0.0728  0.0728  0.0196
  0.0196  0.0266  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11920.14035966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.94406860
  PAW double counting   =     19045.74169124   -18712.69766238
  entropy T*S    EENTRO =        -0.02764992
  eigenvalues    EBANDS =     -2254.84207155
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.05488367 eV

  energy without entropy =     -195.02723374  energy(sigma->0) =     -195.04566703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0310
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9686: real time      2.9884
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0402: real time      3.0705

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1896254E+01  (-0.1426288E+00)
 number of electron     252.0000035 magnetization 
 augmentation part      -25.9755112 magnetization 

 Broyden mixing:
  rms(total) = 0.72713E+01    rms(broyden)= 0.72712E+01
  rms(prec ) = 0.97558E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4641
  2.6996  2.2560  2.2560  1.6651  0.9177  0.9177  0.6954  0.6954  0.6707  0.6707
  0.6162  0.5354  0.5354  0.4384  0.4384  0.2048  0.2048  0.3644  0.3644  0.3709
  0.1779  0.1779  0.2610  0.2610  0.1753  0.1753  0.1985  0.1985  0.1948  0.1604
  0.1604  0.0245  0.1216  0.1216  0.0824  0.0824  0.0809  0.0694  0.0694  0.0017
  0.0402  0.0196  0.0196  0.0277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11921.45427424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.95096501
  PAW double counting   =     19051.05696786   -18718.47993680
  entropy T*S    EENTRO =         0.08329525
  eigenvalues    EBANDS =     -2251.28274628
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.15862920 eV

  energy without entropy =     -193.24192445  energy(sigma->0) =     -193.18639428


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0361: real time      3.0446
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0448
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.1101: real time      3.1279

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.4532785E-01  (-0.2301005E+00)
 number of electron     252.0000042 magnetization 
 augmentation part      -26.0235466 magnetization 

 Broyden mixing:
  rms(total) = 0.73291E+01    rms(broyden)= 0.73291E+01
  rms(prec ) = 0.98277E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4561
  2.8383  2.1430  2.1430  1.7270  0.9023  0.9023  0.6963  0.6963  0.7093  0.5720
  0.5720  0.4685  0.4685  0.2415  0.2415  0.3677  0.3677  0.3362  0.3118  0.1924
  0.1426  0.1426  0.1284  0.1284  0.0773  0.0773  0.1119  0.0222  0.0912  0.0833
  0.0833  0.0589  0.0589  0.0022  0.0022  0.0392  0.0304  0.0268  0.0192  0.0192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11921.46659995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.94995522
  PAW double counting   =     19051.16222205   -18718.55397987
  entropy T*S    EENTRO =         0.20651846
  eigenvalues    EBANDS =     -2251.46917296
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.20395705 eV

  energy without entropy =     -193.41047551  energy(sigma->0) =     -193.27279654


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0306
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9808: real time      3.0075
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0445
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0535: real time      3.0900

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1939025E+00  (-0.4560254E+00)
 number of electron     252.0000032 magnetization 
 augmentation part      -26.2480001 magnetization 

 Broyden mixing:
  rms(total) = 0.71852E+01    rms(broyden)= 0.71851E+01
  rms(prec ) = 0.96391E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4452
  2.3166  2.3166  2.0869  2.0869  0.9086  0.9086  0.6952  0.6952  0.6368  0.5711
  0.5711  0.4778  0.4778  0.2548  0.2548  0.3676  0.3676  0.3395  0.3106  0.1688
  0.1688  0.1927  0.0521  0.1149  0.1149  0.0676  0.0676  0.1118  0.0993  0.0807
  0.0807  0.0687  0.0072  0.0050  0.0409  0.0409  0.0327  0.0327  0.0199  0.0199
  0.0212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11921.60822824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.94499827
  PAW double counting   =     19054.22880008   -18721.76342882
  entropy T*S    EENTRO =         0.23909256
  eigenvalues    EBANDS =     -2251.01838844
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.01005459 eV

  energy without entropy =     -193.24914715  energy(sigma->0) =     -193.08975211


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1763: real time      3.1883
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2502: real time      3.2724

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4086853E-01  (-0.6585490E+00)
 number of electron     252.0000041 magnetization 
 augmentation part      -26.3446314 magnetization 

 Broyden mixing:
  rms(total) = 0.71416E+01    rms(broyden)= 0.71416E+01
  rms(prec ) = 0.95686E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4395
  2.4967  2.1792  2.0802  2.0802  0.9092  0.9092  0.6952  0.6952  0.6460  0.5713
  0.5713  0.4777  0.4777  0.3005  0.3005  0.3673  0.3673  0.3371  0.3145  0.1887
  0.0917  0.0917  0.1466  0.1466  0.1263  0.1263  0.0482  0.0482  0.1106  0.0162
  0.0953  0.0762  0.0762  0.0691  0.0030  0.0391  0.0391  0.0206  0.0229  0.0229
  0.0389  0.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11921.79159468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.94562990
  PAW double counting   =     19054.45623265   -18721.98308162
  entropy T*S    EENTRO =         0.33105944
  eigenvalues    EBANDS =     -2250.97626882
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.05092312 eV

  energy without entropy =     -193.38198256  energy(sigma->0) =     -193.16127627


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0247: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8101: real time      2.8119
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8874: real time      2.8961

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.2179740E+00  (-0.6861271E+00)
 number of electron     252.0000029 magnetization 
 augmentation part      -26.4740234 magnetization 

 Broyden mixing:
  rms(total) = 0.70489E+01    rms(broyden)= 0.70489E+01
  rms(prec ) = 0.94511E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4349
  2.8932  2.1420  2.1420  1.6386  0.9270  0.9270  0.6944  0.6944  0.6472  0.5721
  0.5721  0.4842  0.4842  0.2827  0.2827  0.3671  0.3671  0.3391  0.3124  0.1532
  0.1532  0.1887  0.1706  0.1706  0.1268  0.1268  0.0444  0.0598  0.0598  0.1104
  0.0817  0.0817  0.0705  0.0705  0.0574  0.0574  0.0109  0.0037  0.0333  0.0333
  0.0194  0.0232  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11921.98626475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.94869354
  PAW double counting   =     19055.28460326   -18723.02683871
  entropy T*S    EENTRO =         0.34284400
  eigenvalues    EBANDS =     -2250.36308650
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.83294915 eV

  energy without entropy =     -193.17579315  energy(sigma->0) =     -192.94723049


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8533: real time      2.8535
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9273: real time      2.9367

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.3015013E+00  (-0.8865676E+00)
 number of electron     252.0000041 magnetization 
 augmentation part      -26.4170309 magnetization 

 Broyden mixing:
  rms(total) = 0.70560E+01    rms(broyden)= 0.70560E+01
  rms(prec ) = 0.94506E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4393
  3.0326  2.2065  2.2065  1.4049  0.9629  0.9629  0.6882  0.6882  0.5743  0.5743
  0.5686  0.4250  0.4250  0.5079  0.5079  0.3675  0.3675  0.3413  0.1760  0.1760
  0.3111  0.1927  0.1927  0.1848  0.1848  0.0666  0.0666  0.1271  0.1271  0.0376
  0.1100  0.0582  0.0582  0.0816  0.0816  0.0683  0.0683  0.0134  0.0035  0.0324
  0.0324  0.0191  0.0242  0.0242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11921.82591774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.94520649
  PAW double counting   =     19054.78741111   -18722.36585122
  entropy T*S    EENTRO =         0.35422539
  eigenvalues    EBANDS =     -2250.99662446
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.13445042 eV

  energy without entropy =     -193.48867581  energy(sigma->0) =     -193.25252555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8016: real time      2.8024
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8738: real time      2.8855

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.3068389E+00  (-0.4752958E+00)
 number of electron     252.0000028 magnetization 
 augmentation part      -26.3516723 magnetization 

 Broyden mixing:
  rms(total) = 0.71604E+01    rms(broyden)= 0.71604E+01
  rms(prec ) = 0.95972E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3808
  2.4437  2.4437  0.9645  0.9645  0.7239  0.7239  0.6766  0.6766  0.5448  0.5448
  0.4340  0.4039  0.4039  0.2059  0.2059  0.2928  0.2928  0.2951  0.2512  0.2512
  0.1885  0.1792  0.1792  0.1312  0.1312  0.1189  0.0371  0.0508  0.0508  0.0974
  0.0605  0.0605  0.0095  0.0595  0.0360  0.0360  0.0042  0.0141  0.0209  0.0209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11921.60697797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.95464908
  PAW double counting   =     19053.39806225   -18721.10259349
  entropy T*S    EENTRO =         0.32976631
  eigenvalues    EBANDS =     -2251.38129550
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.44128932 eV

  energy without entropy =     -193.77105563  energy(sigma->0) =     -193.55121142


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9715: real time      2.9716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0458: real time      3.0551

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1443821E+01  (-0.7705247E+00)
 number of electron     252.0000041 magnetization 
 augmentation part      -26.6132463 magnetization 

 Broyden mixing:
  rms(total) = 0.64747E+01    rms(broyden)= 0.64746E+01
  rms(prec ) = 0.86627E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3836
  2.4841  2.4841  0.9463  0.9463  0.7431  0.7431  0.6457  0.6457  0.6746  0.6746
  0.4347  0.4046  0.4046  0.2109  0.2109  0.2996  0.2996  0.2844  0.2792  0.2792
  0.1877  0.1877  0.1678  0.1678  0.1292  0.1292  0.0328  0.0499  0.0499  0.0962
  0.0962  0.0735  0.0735  0.0112  0.0359  0.0359  0.0453  0.0234  0.0171  0.0171
  0.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11921.77678611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.95313966
  PAW double counting   =     19054.54722656   -18722.15522589
  entropy T*S    EENTRO =         0.31499022
  eigenvalues    EBANDS =     -2249.84791297
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.99746852 eV

  energy without entropy =     -192.31245875  energy(sigma->0) =     -192.10246527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9511: real time      2.9513
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0259: real time      3.0340

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.6056393E+00  (-0.8682161E+00)
 number of electron     252.0000017 magnetization 
 augmentation part      -27.0707709 magnetization 

 Broyden mixing:
  rms(total) = 0.52792E+01    rms(broyden)= 0.52791E+01
  rms(prec ) = 0.70519E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3838
  2.4541  2.4541  0.9315  0.9315  0.7053  0.7053  0.7850  0.7850  0.6543  0.6543
  0.4339  0.4104  0.4104  0.2056  0.2056  0.3028  0.3028  0.2992  0.2992  0.3081
  0.2261  0.1942  0.1942  0.1700  0.1700  0.1284  0.1284  0.0333  0.1153  0.0480
  0.0480  0.0994  0.0717  0.0717  0.0105  0.0453  0.0341  0.0341  0.0222  0.0170
  0.0170  0.0035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11921.81742125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.96083968
  PAW double counting   =     19052.96799602   -18720.99380952
  entropy T*S    EENTRO =         0.13248933
  eigenvalues    EBANDS =     -2248.60902345
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.39182920 eV

  energy without entropy =     -191.52431853  energy(sigma->0) =     -191.43599231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0259: real time      3.0261
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0988: real time      3.1097

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.9337238E-01  (-0.1354064E+01)
 number of electron     252.0000041 magnetization 
 augmentation part      -26.9604951 magnetization 

 Broyden mixing:
  rms(total) = 0.50793E+01    rms(broyden)= 0.50790E+01
  rms(prec ) = 0.67550E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3782
  2.4231  2.4231  0.9311  0.9311  0.7209  0.7209  0.7960  0.7960  0.6600  0.6600
  0.4339  0.4115  0.4115  0.3169  0.3169  0.3081  0.3081  0.1775  0.1775  0.3069
  0.2430  0.2430  0.2272  0.1667  0.1667  0.1198  0.1198  0.0324  0.0573  0.0573
  0.1087  0.1010  0.1010  0.0705  0.0705  0.0144  0.0455  0.0095  0.0095  0.0074
  0.0199  0.0199  0.0186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11922.49005155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.96525727
  PAW double counting   =     19053.98539329   -18722.15494198
  entropy T*S    EENTRO =         0.19666011
  eigenvalues    EBANDS =     -2247.76787397
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.29845682 eV

  energy without entropy =     -191.49511693  energy(sigma->0) =     -191.36401019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0306
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9445: real time      2.9469
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9707: real time      2.9829

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.6040963E+00  (-0.1003385E+01)
 number of electron     252.0000041 magnetization 
 augmentation part      -26.9604951 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4892.20579121
  -Hartree energ DENC   =    -11922.38872263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.97020326
  PAW double counting   =     19053.93951381   -18722.48153734
  entropy T*S    EENTRO =         0.12003414
  eigenvalues    EBANDS =     -2248.02914439
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.90255314 eV

  energy without entropy =     -192.02258728  energy(sigma->0) =     -191.94256452


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8536       2 -82.0290       3 -81.8346       4 -81.9224       5 -81.9223
       6 -81.8958       7 -81.8253       8 -81.9589       9 -82.3770      10 -81.9696
      11 -81.9842      12 -81.9552      13 -88.1907      14 -88.3113      15 -89.6971
      16 -88.2011      17 -88.3037      18 -89.6604      19 -88.2892      20 -88.3602
      21 -89.4626      22 -88.2577      23 -88.3651      24 -89.4494      25 -89.0532
      26 -88.9213      27 -88.9496      28 -89.0455      29 -88.9223      30 -88.8968
 
 
 
 E-fermi :   2.4170     XC(G=0):  -6.8739     alpha+bet : -7.7536

 Fermi energy:         2.4170224565

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.8097      2.00000
      2     -32.7792      2.00000
      3     -32.7456      2.00000
      4     -32.6998      2.00000
      5     -32.6166      2.00000
      6     -32.5959      2.00000
      7     -32.5700      2.00000
      8     -32.5473      2.00000
      9     -32.3812      2.00000
     10     -32.1842      2.00000
     11     -32.1368      2.00000
     12     -32.0804      2.00000
     13     -16.1487      2.00000
     14     -16.0587      2.00000
     15     -15.9404      2.00000
     16     -15.8603      2.00000
     17     -15.8503      2.00000
     18     -15.8205      2.00000
     19     -15.7640      2.00000
     20     -15.7497      2.00000
     21     -15.7417      2.00000
     22     -15.7020      2.00000
     23     -15.6608      2.00000
     24     -15.5990      2.00000
     25     -15.5817      2.00000
     26     -15.5560      2.00000
     27     -15.5298      2.00000
     28     -15.5134      2.00000
     29     -15.4831      2.00000
     30     -15.4668      2.00000
     31     -15.4573      2.00000
     32     -15.4319      2.00000
     33     -15.4210      2.00000
     34     -15.4138      2.00000
     35     -15.3986      2.00000
     36     -15.3692      2.00000
     37     -15.3497      2.00000
     38     -15.2409      2.00000
     39     -15.1846      2.00000
     40     -15.1535      2.00000
     41     -15.1087      2.00000
     42     -15.0720      2.00000
     43     -15.0458      2.00000
     44     -15.0319      2.00000
     45     -14.9813      2.00000
     46     -14.8849      2.00000
     47     -14.8352      2.00000
     48     -14.7846      2.00000
     49     -10.5977      2.00000
     50     -10.4467      2.00000
     51     -10.1600      2.00000
     52     -10.1389      2.00000
     53      -9.9171      2.00000
     54      -9.7358      2.00000
     55      -9.6787      2.00000
     56      -9.6543      2.00000
     57      -9.6187      2.00000
     58      -9.5308      2.00000
     59      -9.2637      2.00000
     60      -9.1934      2.00000
     61      -9.0290      2.00000
     62      -8.9394      2.00000
     63      -8.8385      2.00000
     64      -8.7619      2.00000
     65      -8.6638      2.00000
     66      -8.6294      2.00000
     67      -2.4543      2.00000
     68      -2.3433      2.00000
     69      -2.1553      2.00000
     70      -2.1022      2.00000
     71      -1.8292      2.00000
     72      -1.7655      2.00000
     73      -1.6624      2.00000
     74      -1.6071      2.00000
     75      -1.6024      2.00000
     76      -1.5889      2.00000
     77      -1.3379      2.00000
     78      -1.2993      2.00000
     79      -1.1963      2.00000
     80      -1.1131      2.00000
     81      -1.0810      2.00000
     82      -1.0150      2.00000
     83      -0.9269      2.00000
     84      -0.8368      2.00000
     85      -0.7637      2.00000
     86      -0.7346      2.00000
     87      -0.7289      2.00000
     88      -0.6521      2.00000
     89      -0.6127      2.00000
     90      -0.5947      2.00000
     91      -0.4444      2.00000
     92      -0.3957      2.00000
     93      -0.3806      2.00000
     94      -0.3585      2.00000
     95      -0.3249      2.00000
     96      -0.1663      2.00000
     97      -0.0909      2.00000
     98      -0.0474      2.00000
     99      -0.0175      2.00000
    100       0.0809      2.00000
    101       0.1148      2.00000
    102       0.2061      2.00000
    103       0.2111      2.00000
    104       0.2515      2.00000
    105       0.3287      2.00000
    106       0.4134      2.00000
    107       0.4471      2.00000
    108       0.4701      2.00000
    109       0.4772      2.00000
    110       0.5231      2.00000
    111       0.5944      2.00000
    112       0.6956      2.00000
    113       0.7582      2.00000
    114       0.8365      2.00000
    115       0.8684      2.00000
    116       0.9921      2.00000
    117       1.3073      2.00000
    118       1.3991      2.00000
    119       1.5221      2.00000
    120       1.5579      2.00000
    121       2.0188      2.01645
    122       2.0427      2.02368
    123       2.1302      2.06091
    124       2.2332      2.02921
    125       2.3474      1.55168
    126       2.3785      1.31967
    127       2.4601      0.64490
    128       2.4746      0.53466
    129       2.4930      0.40580
    130       2.5133      0.28046
    131       2.5424      0.13647
    132       2.5446      0.12732
    133       2.5556      0.08517
    134       2.5686      0.04306
    135       2.5710      0.03603
    136       2.5782      0.01695
    137       2.5872     -0.00382
    138       2.5876     -0.00466
    139       2.5960     -0.02101
    140       2.6021     -0.03116
    141       2.6112     -0.04366
    142       2.6236     -0.05640
    143       2.6263     -0.05858
    144       2.6328     -0.06301
    145       2.6417     -0.06728
    146       2.6553     -0.07056
    147       2.6559     -0.07062
    148       2.6658     -0.07081
    149       2.6757     -0.06960
    150       2.6828     -0.06804
    151       2.6922     -0.06522
    152       2.7772     -0.02879

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.8084      2.00000
      2     -32.7753      2.00000
      3     -32.7499      2.00000
      4     -32.7011      2.00000
      5     -32.6166      2.00000
      6     -32.5958      2.00000
      7     -32.5701      2.00000
      8     -32.5473      2.00000
      9     -32.3809      2.00000
     10     -32.1843      2.00000
     11     -32.1369      2.00000
     12     -32.0808      2.00000
     13     -16.1301      2.00000
     14     -16.0519      2.00000
     15     -15.9440      2.00000
     16     -15.8784      2.00000
     17     -15.8320      2.00000
     18     -15.7943      2.00000
     19     -15.7583      2.00000
     20     -15.7459      2.00000
     21     -15.7367      2.00000
     22     -15.6837      2.00000
     23     -15.6584      2.00000
     24     -15.6051      2.00000
     25     -15.5813      2.00000
     26     -15.5622      2.00000
     27     -15.5362      2.00000
     28     -15.5103      2.00000
     29     -15.4985      2.00000
     30     -15.4755      2.00000
     31     -15.4643      2.00000
     32     -15.4433      2.00000
     33     -15.4370      2.00000
     34     -15.4318      2.00000
     35     -15.4092      2.00000
     36     -15.3795      2.00000
     37     -15.3172      2.00000
     38     -15.2343      2.00000
     39     -15.1782      2.00000
     40     -15.1300      2.00000
     41     -15.0980      2.00000
     42     -15.0790      2.00000
     43     -15.0495      2.00000
     44     -15.0353      2.00000
     45     -14.9862      2.00000
     46     -14.9000      2.00000
     47     -14.8571      2.00000
     48     -14.8014      2.00000
     49     -10.5462      2.00000
     50     -10.4421      2.00000
     51     -10.1441      2.00000
     52     -10.1278      2.00000
     53      -9.8822      2.00000
     54      -9.7462      2.00000
     55      -9.6773      2.00000
     56      -9.6523      2.00000
     57      -9.6293      2.00000
     58      -9.5740      2.00000
     59      -9.2534      2.00000
     60      -9.1329      2.00000
     61      -9.0345      2.00000
     62      -9.0083      2.00000
     63      -8.8311      2.00000
     64      -8.7822      2.00000
     65      -8.6740      2.00000
     66      -8.6334      2.00000
     67      -2.4491      2.00000
     68      -2.4110      2.00000
     69      -2.0922      2.00000
     70      -2.0657      2.00000
     71      -1.8939      2.00000
     72      -1.7824      2.00000
     73      -1.6909      2.00000
     74      -1.6376      2.00000
     75      -1.6072      2.00000
     76      -1.5308      2.00000
     77      -1.3819      2.00000
     78      -1.3198      2.00000
     79      -1.2656      2.00000
     80      -1.2048      2.00000
     81      -1.1079      2.00000
     82      -1.0259      2.00000
     83      -1.0126      2.00000
     84      -0.8771      2.00000
     85      -0.8405      2.00000
     86      -0.8002      2.00000
     87      -0.7248      2.00000
     88      -0.5697      2.00000
     89      -0.5576      2.00000
     90      -0.5446      2.00000
     91      -0.4971      2.00000
     92      -0.4585      2.00000
     93      -0.3777      2.00000
     94      -0.3024      2.00000
     95      -0.2558      2.00000
     96      -0.2308      2.00000
     97      -0.1121      2.00000
     98      -0.0963      2.00000
     99       0.0584      2.00000
    100       0.1226      2.00000
    101       0.1353      2.00000
    102       0.1506      2.00000
    103       0.1748      2.00000
    104       0.2769      2.00000
    105       0.3447      2.00000
    106       0.3585      2.00000
    107       0.4297      2.00000
    108       0.4422      2.00000
    109       0.5855      2.00000
    110       0.6119      2.00000
    111       0.6471      2.00000
    112       0.7453      2.00000
    113       0.8677      2.00000
    114       0.9113      2.00000
    115       0.9385      2.00000
    116       1.0520      2.00000
    117       1.3168      2.00000
    118       1.3656      2.00000
    119       1.4564      2.00000
    120       1.5240      2.00000
    121       2.0363      2.02157
    122       2.0999      2.04746
    123       2.1923      2.06731
    124       2.2272      2.03796
    125       2.3582      1.47441
    126       2.4156      1.01223
    127       2.4524      0.70591
    128       2.4910      0.41905
    129       2.5106      0.29598
    130       2.5208      0.23960
    131       2.5313      0.18661
    132       2.5384      0.15373
    133       2.5505      0.10412
    134       2.5583      0.07582
    135       2.5703      0.03813
    136       2.5766      0.02100
    137       2.5816      0.00872
    138       2.5912     -0.01201
    139       2.5984     -0.02520
    140       2.6019     -0.03085
    141       2.6117     -0.04434
    142       2.6172     -0.05041
    143       2.6245     -0.05714
    144       2.6352     -0.06435
    145       2.6370     -0.06527
    146       2.6460     -0.06873
    147       2.6610     -0.07091
    148       2.6711     -0.07031
    149       2.6791     -0.06891
    150       2.6898     -0.06602
    151       2.6919     -0.06534
    152       2.7842     -0.02619

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.8070      2.00000
      2     -32.7689      2.00000
      3     -32.7564      2.00000
      4     -32.7022      2.00000
      5     -32.6166      2.00000
      6     -32.5958      2.00000
      7     -32.5700      2.00000
      8     -32.5473      2.00000
      9     -32.3805      2.00000
     10     -32.1843      2.00000
     11     -32.1369      2.00000
     12     -32.0812      2.00000
     13     -16.0986      2.00000
     14     -16.0654      2.00000
     15     -15.9271      2.00000
     16     -15.9093      2.00000
     17     -15.7960      2.00000
     18     -15.7700      2.00000
     19     -15.7658      2.00000
     20     -15.7613      2.00000
     21     -15.6790      2.00000
     22     -15.6645      2.00000
     23     -15.6555      2.00000
     24     -15.6207      2.00000
     25     -15.5934      2.00000
     26     -15.5685      2.00000
     27     -15.5541      2.00000
     28     -15.5423      2.00000
     29     -15.4980      2.00000
     30     -15.4873      2.00000
     31     -15.4748      2.00000
     32     -15.4593      2.00000
     33     -15.4421      2.00000
     34     -15.4379      2.00000
     35     -15.4151      2.00000
     36     -15.3839      2.00000
     37     -15.2882      2.00000
     38     -15.2275      2.00000
     39     -15.1570      2.00000
     40     -15.1046      2.00000
     41     -15.1034      2.00000
     42     -15.0749      2.00000
     43     -15.0551      2.00000
     44     -15.0371      2.00000
     45     -15.0042      2.00000
     46     -14.9165      2.00000
     47     -14.8886      2.00000
     48     -14.8085      2.00000
     49     -10.4772      2.00000
     50     -10.4562      2.00000
     51     -10.1276      2.00000
     52     -10.1141      2.00000
     53      -9.8005      2.00000
     54      -9.7967      2.00000
     55      -9.6595      2.00000
     56      -9.6527      2.00000
     57      -9.6496      2.00000
     58      -9.6141      2.00000
     59      -9.2048      2.00000
     60      -9.1855      2.00000
     61      -9.0331      2.00000
     62      -9.0168      2.00000
     63      -8.8185      2.00000
     64      -8.8125      2.00000
     65      -8.6707      2.00000
     66      -8.6543      2.00000
     67      -2.4655      2.00000
     68      -2.4339      2.00000
     69      -2.0250      2.00000
     70      -1.9998      2.00000
     71      -1.9305      2.00000
     72      -1.9113      2.00000
     73      -1.6640      2.00000
     74      -1.6592      2.00000
     75      -1.5734      2.00000
     76      -1.5544      2.00000
     77      -1.4009      2.00000
     78      -1.3913      2.00000
     79      -1.2962      2.00000
     80      -1.2890      2.00000
     81      -1.1737      2.00000
     82      -1.1664      2.00000
     83      -0.8839      2.00000
     84      -0.8688      2.00000
     85      -0.7985      2.00000
     86      -0.7962      2.00000
     87      -0.7284      2.00000
     88      -0.7259      2.00000
     89      -0.6043      2.00000
     90      -0.5943      2.00000
     91      -0.5094      2.00000
     92      -0.4939      2.00000
     93      -0.3911      2.00000
     94      -0.3816      2.00000
     95      -0.2298      2.00000
     96      -0.2193      2.00000
     97       0.0656      2.00000
     98       0.0716      2.00000
     99       0.0947      2.00000
    100       0.1042      2.00000
    101       0.1428      2.00000
    102       0.1588      2.00000
    103       0.1895      2.00000
    104       0.2192      2.00000
    105       0.3882      2.00000
    106       0.3957      2.00000
    107       0.4497      2.00000
    108       0.4581      2.00000
    109       0.6225      2.00000
    110       0.6246      2.00000
    111       0.6522      2.00000
    112       0.6656      2.00000
    113       0.9336      2.00000
    114       0.9454      2.00000
    115       1.0408      2.00000
    116       1.0551      2.00000
    117       1.3327      2.00000
    118       1.3515      2.00000
    119       1.4627      2.00000
    120       1.5062      2.00000
    121       2.0197      2.01669
    122       2.0817      2.03917
    123       2.1980      2.06480
    124       2.3641      1.43083
    125       2.4146      1.02037
    126       2.4217      0.96002
    127       2.4667      0.59393
    128       2.4699      0.56910
    129       2.4890      0.43222
    130       2.4956      0.38837
    131       2.5363      0.16321
    132       2.5371      0.15966
    133       2.5505      0.10419
    134       2.5616      0.06462
    135       2.5720      0.03339
    136       2.5746      0.02617
    137       2.5800      0.01241
    138       2.5876     -0.00474
    139       2.5974     -0.02348
    140       2.6020     -0.03097
    141       2.6061     -0.03702
    142       2.6095     -0.04158
    143       2.6331     -0.06317
    144       2.6397     -0.06650
    145       2.6432     -0.06783
    146       2.6534     -0.07031
    147       2.6707     -0.07036
    148       2.6763     -0.06948
    149       2.6793     -0.06886
    150       2.6829     -0.06800
    151       2.6957     -0.06402
    152       2.7891     -0.02443

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8097      2.00000
      2     -32.7791      2.00000
      3     -32.7456      2.00000
      4     -32.6999      2.00000
      5     -32.6166      2.00000
      6     -32.5959      2.00000
      7     -32.5700      2.00000
      8     -32.5473      2.00000
      9     -32.3812      2.00000
     10     -32.1842      2.00000
     11     -32.1368      2.00000
     12     -32.0804      2.00000
     13     -16.1488      2.00000
     14     -16.0585      2.00000
     15     -15.9406      2.00000
     16     -15.8596      2.00000
     17     -15.8504      2.00000
     18     -15.8196      2.00000
     19     -15.7573      2.00000
     20     -15.7488      2.00000
     21     -15.7444      2.00000
     22     -15.7019      2.00000
     23     -15.6601      2.00000
     24     -15.5991      2.00000
     25     -15.5860      2.00000
     26     -15.5829      2.00000
     27     -15.5350      2.00000
     28     -15.4934      2.00000
     29     -15.4661      2.00000
     30     -15.4588      2.00000
     31     -15.4541      2.00000
     32     -15.4341      2.00000
     33     -15.4284      2.00000
     34     -15.4231      2.00000
     35     -15.4091      2.00000
     36     -15.3642      2.00000
     37     -15.3555      2.00000
     38     -15.2356      2.00000
     39     -15.1760      2.00000
     40     -15.1436      2.00000
     41     -15.1116      2.00000
     42     -15.0721      2.00000
     43     -15.0473      2.00000
     44     -15.0325      2.00000
     45     -14.9854      2.00000
     46     -14.8856      2.00000
     47     -14.8384      2.00000
     48     -14.7847      2.00000
     49     -10.5773      2.00000
     50     -10.4662      2.00000
     51     -10.1703      2.00000
     52     -10.1326      2.00000
     53      -9.9295      2.00000
     54      -9.7290      2.00000
     55      -9.6823      2.00000
     56      -9.6491      2.00000
     57      -9.6156      2.00000
     58      -9.5263      2.00000
     59      -9.2483      2.00000
     60      -9.1942      2.00000
     61      -9.0292      2.00000
     62      -8.9590      2.00000
     63      -8.8416      2.00000
     64      -8.7576      2.00000
     65      -8.6609      2.00000
     66      -8.6290      2.00000
     67      -2.4559      2.00000
     68      -2.3429      2.00000
     69      -2.1531      2.00000
     70      -2.1029      2.00000
     71      -1.8167      2.00000
     72      -1.8105      2.00000
     73      -1.6671      2.00000
     74      -1.6423      2.00000
     75      -1.6060      2.00000
     76      -1.4307      2.00000
     77      -1.3765      2.00000
     78      -1.2166      2.00000
     79      -1.1908      2.00000
     80      -1.1474      2.00000
     81      -1.0704      2.00000
     82      -1.0689      2.00000
     83      -0.9187      2.00000
     84      -0.8355      2.00000
     85      -0.8206      2.00000
     86      -0.7913      2.00000
     87      -0.7722      2.00000
     88      -0.6492      2.00000
     89      -0.6163      2.00000
     90      -0.5875      2.00000
     91      -0.5360      2.00000
     92      -0.5054      2.00000
     93      -0.3163      2.00000
     94      -0.2994      2.00000
     95      -0.1253      2.00000
     96      -0.1032      2.00000
     97      -0.0687      2.00000
     98      -0.0649      2.00000
     99       0.0104      2.00000
    100       0.0257      2.00000
    101       0.0890      2.00000
    102       0.1288      2.00000
    103       0.2056      2.00000
    104       0.2677      2.00000
    105       0.3265      2.00000
    106       0.3670      2.00000
    107       0.4657      2.00000
    108       0.4798      2.00000
    109       0.4997      2.00000
    110       0.5433      2.00000
    111       0.5817      2.00000
    112       0.6793      2.00000
    113       0.7509      2.00000
    114       0.8835      2.00000
    115       0.8948      2.00000
    116       1.0214      2.00000
    117       1.3041      2.00000
    118       1.3346      2.00000
    119       1.5170      2.00000
    120       1.5312      2.00000
    121       2.0369      2.02175
    122       2.0462      2.02487
    123       2.1222      2.05758
    124       2.2341      2.02777
    125       2.3467      1.55633
    126       2.3908      1.21969
    127       2.4632      0.62058
    128       2.4680      0.58352
    129       2.4926      0.40855
    130       2.5228      0.22899
    131       2.5413      0.14116
    132       2.5440      0.12997
    133       2.5572      0.07980
    134       2.5671      0.04745
    135       2.5707      0.03689
    136       2.5757      0.02320
    137       2.5833      0.00481
    138       2.5914     -0.01238
    139       2.5972     -0.02316
    140       2.5987     -0.02573
    141       2.6123     -0.04506
    142       2.6199     -0.05313
    143       2.6284     -0.06012
    144       2.6355     -0.06451
    145       2.6421     -0.06744
    146       2.6573     -0.07074
    147       2.6616     -0.07091
    148       2.6687     -0.07059
    149       2.6756     -0.06961
    150       2.6847     -0.06751
    151       2.6934     -0.06484
    152       2.7738     -0.03012

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8084      2.00000
      2     -32.7752      2.00000
      3     -32.7499      2.00000
      4     -32.7011      2.00000
      5     -32.6166      2.00000
      6     -32.5958      2.00000
      7     -32.5700      2.00000
      8     -32.5473      2.00000
      9     -32.3809      2.00000
     10     -32.1843      2.00000
     11     -32.1369      2.00000
     12     -32.0808      2.00000
     13     -16.1300      2.00000
     14     -16.0516      2.00000
     15     -15.9442      2.00000
     16     -15.8784      2.00000
     17     -15.8320      2.00000
     18     -15.7935      2.00000
     19     -15.7566      2.00000
     20     -15.7444      2.00000
     21     -15.7342      2.00000
     22     -15.6843      2.00000
     23     -15.6580      2.00000
     24     -15.6052      2.00000
     25     -15.5839      2.00000
     26     -15.5696      2.00000
     27     -15.5548      2.00000
     28     -15.4984      2.00000
     29     -15.4953      2.00000
     30     -15.4673      2.00000
     31     -15.4611      2.00000
     32     -15.4541      2.00000
     33     -15.4380      2.00000
     34     -15.4312      2.00000
     35     -15.4119      2.00000
     36     -15.3767      2.00000
     37     -15.3164      2.00000
     38     -15.2294      2.00000
     39     -15.1725      2.00000
     40     -15.1241      2.00000
     41     -15.0993      2.00000
     42     -15.0794      2.00000
     43     -15.0506      2.00000
     44     -15.0370      2.00000
     45     -14.9896      2.00000
     46     -14.9007      2.00000
     47     -14.8584      2.00000
     48     -14.8023      2.00000
     49     -10.5340      2.00000
     50     -10.4526      2.00000
     51     -10.1490      2.00000
     52     -10.1249      2.00000
     53      -9.8893      2.00000
     54      -9.7518      2.00000
     55      -9.6809      2.00000
     56      -9.6427      2.00000
     57      -9.6262      2.00000
     58      -9.5691      2.00000
     59      -9.2426      2.00000
     60      -9.1399      2.00000
     61      -9.0433      2.00000
     62      -9.0032      2.00000
     63      -8.8327      2.00000
     64      -8.7808      2.00000
     65      -8.6723      2.00000
     66      -8.6360      2.00000
     67      -2.4555      2.00000
     68      -2.4091      2.00000
     69      -2.0952      2.00000
     70      -2.0486      2.00000
     71      -1.8901      2.00000
     72      -1.8072      2.00000
     73      -1.7407      2.00000
     74      -1.6398      2.00000
     75      -1.6141      2.00000
     76      -1.4637      2.00000
     77      -1.3609      2.00000
     78      -1.2660      2.00000
     79      -1.2011      2.00000
     80      -1.1778      2.00000
     81      -1.1272      2.00000
     82      -1.1159      2.00000
     83      -1.0069      2.00000
     84      -0.9181      2.00000
     85      -0.7912      2.00000
     86      -0.7544      2.00000
     87      -0.7178      2.00000
     88      -0.7060      2.00000
     89      -0.6621      2.00000
     90      -0.5205      2.00000
     91      -0.4987      2.00000
     92      -0.4800      2.00000
     93      -0.3891      2.00000
     94      -0.3175      2.00000
     95      -0.3086      2.00000
     96      -0.1567      2.00000
     97      -0.1034      2.00000
     98      -0.0076      2.00000
     99       0.0090      2.00000
    100       0.1364      2.00000
    101       0.1516      2.00000
    102       0.2128      2.00000
    103       0.2677      2.00000
    104       0.3172      2.00000
    105       0.3230      2.00000
    106       0.3463      2.00000
    107       0.4371      2.00000
    108       0.4641      2.00000
    109       0.5602      2.00000
    110       0.5682      2.00000
    111       0.6272      2.00000
    112       0.7055      2.00000
    113       0.8390      2.00000
    114       0.8835      2.00000
    115       0.9241      2.00000
    116       1.0793      2.00000
    117       1.3287      2.00000
    118       1.3670      2.00000
    119       1.4767      2.00000
    120       1.5170      2.00000
    121       2.0358      2.02139
    122       2.0955      2.04541
    123       2.1901      2.06808
    124       2.2316      2.03165
    125       2.3529      1.51324
    126       2.4171      0.99958
    127       2.4620      0.62980
    128       2.4916      0.41480
    129       2.5078      0.31265
    130       2.5181      0.25373
    131       2.5318      0.18416
    132       2.5381      0.15513
    133       2.5497      0.10722
    134       2.5555      0.08562
    135       2.5677      0.04570
    136       2.5767      0.02076
    137       2.5843      0.00255
    138       2.5860     -0.00138
    139       2.5992     -0.02643
    140       2.6036     -0.03332
    141       2.6134     -0.04624
    142       2.6167     -0.04992
    143       2.6257     -0.05814
    144       2.6313     -0.06205
    145       2.6409     -0.06700
    146       2.6477     -0.06918
    147       2.6540     -0.07040
    148       2.6653     -0.07083
    149       2.6732     -0.07002
    150       2.6900     -0.06595
    151       2.6993     -0.06270
    152       2.7840     -0.02624

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.8070      2.00000
      2     -32.7689      2.00000
      3     -32.7564      2.00000
      4     -32.7022      2.00000
      5     -32.6165      2.00000
      6     -32.5957      2.00000
      7     -32.5700      2.00000
      8     -32.5472      2.00000
      9     -32.3805      2.00000
     10     -32.1843      2.00000
     11     -32.1369      2.00000
     12     -32.0812      2.00000
     13     -16.0984      2.00000
     14     -16.0652      2.00000
     15     -15.9273      2.00000
     16     -15.9097      2.00000
     17     -15.7955      2.00000
     18     -15.7693      2.00000
     19     -15.7641      2.00000
     20     -15.7594      2.00000
     21     -15.6789      2.00000
     22     -15.6657      2.00000
     23     -15.6551      2.00000
     24     -15.6208      2.00000
     25     -15.5938      2.00000
     26     -15.5731      2.00000
     27     -15.5523      2.00000
     28     -15.5443      2.00000
     29     -15.5009      2.00000
     30     -15.4899      2.00000
     31     -15.4799      2.00000
     32     -15.4595      2.00000
     33     -15.4430      2.00000
     34     -15.4389      2.00000
     35     -15.4111      2.00000
     36     -15.3841      2.00000
     37     -15.2794      2.00000
     38     -15.2170      2.00000
     39     -15.1596      2.00000
     40     -15.1070      2.00000
     41     -15.1012      2.00000
     42     -15.0745      2.00000
     43     -15.0560      2.00000
     44     -15.0383      2.00000
     45     -15.0062      2.00000
     46     -14.9176      2.00000
     47     -14.8885      2.00000
     48     -14.8100      2.00000
     49     -10.4770      2.00000
     50     -10.4558      2.00000
     51     -10.1278      2.00000
     52     -10.1143      2.00000
     53      -9.8009      2.00000
     54      -9.7954      2.00000
     55      -9.6584      2.00000
     56      -9.6546      2.00000
     57      -9.6519      2.00000
     58      -9.6145      2.00000
     59      -9.2021      2.00000
     60      -9.1831      2.00000
     61      -9.0339      2.00000
     62      -9.0172      2.00000
     63      -8.8184      2.00000
     64      -8.8124      2.00000
     65      -8.6716      2.00000
     66      -8.6553      2.00000
     67      -2.4686      2.00000
     68      -2.4375      2.00000
     69      -2.0288      2.00000
     70      -2.0036      2.00000
     71      -1.9211      2.00000
     72      -1.9031      2.00000
     73      -1.6654      2.00000
     74      -1.6596      2.00000
     75      -1.6240      2.00000
     76      -1.6134      2.00000
     77      -1.3260      2.00000
     78      -1.3154      2.00000
     79      -1.2669      2.00000
     80      -1.2651      2.00000
     81      -1.1695      2.00000
     82      -1.1643      2.00000
     83      -0.8863      2.00000
     84      -0.8745      2.00000
     85      -0.8520      2.00000
     86      -0.8371      2.00000
     87      -0.7132      2.00000
     88      -0.7001      2.00000
     89      -0.5996      2.00000
     90      -0.5925      2.00000
     91      -0.5347      2.00000
     92      -0.5235      2.00000
     93      -0.3429      2.00000
     94      -0.3394      2.00000
     95      -0.3194      2.00000
     96      -0.3068      2.00000
     97       0.0477      2.00000
     98       0.0564      2.00000
     99       0.0810      2.00000
    100       0.0952      2.00000
    101       0.1559      2.00000
    102       0.1719      2.00000
    103       0.2262      2.00000
    104       0.2454      2.00000
    105       0.4357      2.00000
    106       0.4452      2.00000
    107       0.4778      2.00000
    108       0.4833      2.00000
    109       0.6184      2.00000
    110       0.6297      2.00000
    111       0.6488      2.00000
    112       0.6596      2.00000
    113       0.8856      2.00000
    114       0.8955      2.00000
    115       1.0449      2.00000
    116       1.0578      2.00000
    117       1.3333      2.00000
    118       1.3480      2.00000
    119       1.4647      2.00000
    120       1.5097      2.00000
    121       2.0162      2.01579
    122       2.0834      2.03990
    123       2.1965      2.06554
    124       2.3692      1.39179
    125       2.4186      0.98651
    126       2.4222      0.95616
    127       2.4675      0.58728
    128       2.4687      0.57843
    129       2.4846      0.46282
    130       2.4943      0.39672
    131       2.5338      0.17474
    132       2.5387      0.15230
    133       2.5538      0.09180
    134       2.5625      0.06171
    135       2.5663      0.05002
    136       2.5726      0.03165
    137       2.5810      0.01009
    138       2.5879     -0.00540
    139       2.5941     -0.01754
    140       2.5973     -0.02319
    141       2.6114     -0.04387
    142       2.6221     -0.05516
    143       2.6250     -0.05754
    144       2.6392     -0.06626
    145       2.6468     -0.06895
    146       2.6537     -0.07036
    147       2.6559     -0.07062
    148       2.6700     -0.07044
    149       2.6747     -0.06977
    150       2.6932     -0.06491
    151       2.7031     -0.06122
    152       2.7924     -0.02332


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.347 -18.234   0.015  -0.112   0.047  -0.011   0.066  -0.027
-18.234   9.374  -0.007   0.054  -0.023   0.006  -0.041   0.017
  0.015  -0.007  13.374   0.003   0.001  -6.376  -0.003   0.000
 -0.112   0.054   0.003  13.365   0.002  -0.003  -6.355  -0.004
  0.047  -0.023   0.001   0.002  13.362   0.000  -0.004  -6.361
 -0.011   0.006  -6.376  -0.003   0.000  14.253   0.004   0.002
  0.066  -0.041  -0.003  -6.355  -0.004   0.004  14.233   0.004
 -0.027   0.017   0.000  -0.004  -6.361   0.002   0.004  14.237
  0.002   0.000   0.016  -0.002   0.004  -0.007  -0.000  -0.004
  0.003  -0.000  -0.035   0.006  -0.002   0.015  -0.004  -0.000
 -0.001   0.000  -0.001  -0.042  -0.011   0.002   0.017   0.004
  0.001  -0.000  -0.002   0.013  -0.036  -0.000  -0.006   0.015
 -0.004   0.001  -0.004  -0.000   0.016   0.003  -0.000  -0.007
 -0.003  -0.000  -0.031   0.003  -0.009   0.014  -0.000   0.007
 -0.006   0.001   0.067  -0.011   0.003  -0.033   0.007  -0.000
  0.003  -0.001   0.003   0.079   0.021  -0.003  -0.037  -0.009
 -0.003   0.001   0.003  -0.025   0.068  -0.000   0.012  -0.033
  0.009  -0.002   0.008   0.001  -0.030  -0.006  -0.000   0.014
  0.002  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.002
  0.002   0.000   0.003   0.001   0.002  -0.001  -0.004  -0.002
 -0.000  -0.000  -0.012  -0.001   0.004   0.004  -0.001  -0.001
  0.002  -0.000  -0.001  -0.010  -0.003   0.002   0.002   0.001
  0.001   0.000   0.004   0.006  -0.010  -0.001  -0.003   0.002
  0.001  -0.000   0.001   0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.005   0.001   0.002   0.001  -0.000  -0.001
  0.002  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.002
  0.002   0.000   0.003   0.001   0.002  -0.001  -0.004  -0.002
 -0.000  -0.000  -0.011  -0.000   0.004   0.004  -0.001  -0.001
  0.002  -0.000  -0.001  -0.010  -0.003   0.002   0.002   0.001
  0.001   0.000   0.004   0.006  -0.010  -0.001  -0.003   0.002
  0.001  -0.000   0.001   0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.005   0.001   0.002   0.001  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.983  -0.045   0.000  -0.008   0.004  -0.001  -0.005   0.001   0.008   0.003   0.013  -0.005   0.000   0.002   0.001   0.001
 -0.045   0.575  -0.020  -0.131   0.036   0.004   0.023  -0.006  -0.040   0.001  -0.079   0.071  -0.025  -0.006  -0.003  -0.011
  0.000  -0.020   2.020  -0.003  -0.008  -0.008   0.002   0.005   0.005  -0.072   0.021  -0.033   0.033  -0.002  -0.006   0.003
 -0.008  -0.131  -0.003   2.005   0.002   0.002   0.003  -0.002  -0.032  -0.005  -0.080  -0.003  -0.001  -0.004  -0.002  -0.006
  0.004   0.036  -0.008   0.002   2.020   0.005  -0.002  -0.008  -0.007  -0.034  -0.034  -0.075   0.040  -0.001  -0.004  -0.002
 -0.001   0.004  -0.008   0.002   0.005   0.007  -0.000  -0.001  -0.001   0.017  -0.006   0.012  -0.009  -0.000   0.003  -0.001
 -0.005   0.023   0.002   0.003  -0.002  -0.000   0.004   0.001   0.012  -0.001   0.018   0.004   0.001   0.002  -0.000   0.003
  0.001  -0.006   0.005  -0.002  -0.008  -0.001   0.001   0.006   0.000   0.012   0.012   0.019  -0.010  -0.000   0.002   0.001
  0.008  -0.040   0.005  -0.032  -0.007  -0.001   0.012   0.000   0.328  -0.013   0.130   0.049   0.048   0.049  -0.002   0.020
  0.003   0.001  -0.072  -0.005  -0.034   0.017  -0.001   0.012  -0.013   0.303  -0.018   0.096   0.042  -0.002   0.044  -0.003
  0.013  -0.079   0.021  -0.080  -0.034  -0.006   0.018   0.012   0.130  -0.018   0.318   0.028   0.026   0.021  -0.003   0.043
 -0.005   0.071  -0.033  -0.003  -0.075   0.012   0.004   0.019   0.049   0.096   0.028   0.311   0.053   0.006   0.016   0.004
  0.000  -0.025   0.033  -0.001   0.040  -0.009   0.001  -0.010   0.048   0.042   0.026   0.053   0.471   0.007   0.008   0.004
  0.002  -0.006  -0.002  -0.004  -0.001  -0.000   0.002  -0.000   0.049  -0.002   0.021   0.006   0.007   0.008  -0.000   0.003
  0.001  -0.003  -0.006  -0.002  -0.004   0.003  -0.000   0.002  -0.002   0.044  -0.003   0.016   0.008  -0.000   0.007  -0.001
  0.001  -0.011   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.020  -0.003   0.043   0.004   0.004   0.003  -0.001   0.006
  0.000   0.010  -0.004  -0.001  -0.006   0.002   0.001   0.003   0.006   0.016   0.004   0.044   0.010   0.001   0.003   0.001
 -0.001  -0.004   0.005   0.000   0.003  -0.001   0.000  -0.001   0.007   0.008   0.004   0.010   0.064   0.001   0.001   0.001
 -0.013   0.053  -0.012   0.027  -0.067   0.009  -0.014   0.007  -0.129  -0.036  -0.155  -0.144  -0.282  -0.020  -0.006  -0.021
  0.036  -0.374   0.009  -0.012   0.003   0.007  -0.029  -0.010  -0.278   0.019  -0.151  -0.072   0.011  -0.044   0.005  -0.022
 -0.011   0.134  -0.152  -0.028   0.078   0.025   0.008  -0.038   0.002  -0.311   0.009  -0.223  -0.218   0.002  -0.052   0.003
  0.000   0.058   0.015  -0.164  -0.030  -0.003   0.017   0.006   0.129   0.032  -0.093  -0.008   0.006   0.020   0.002  -0.014
  0.018  -0.221   0.079   0.057  -0.139  -0.038  -0.011   0.016  -0.060  -0.221   0.011  -0.324  -0.249  -0.009  -0.035   0.000
  0.001  -0.035   0.050  -0.004   0.076  -0.020  -0.000  -0.024   0.009  -0.161   0.006  -0.183  -0.159   0.002  -0.027   0.001
 -0.021   0.042   0.136   0.030  -0.006  -0.036  -0.014   0.000  -0.112   0.143  -0.135   0.024   0.413  -0.021   0.025  -0.020
  0.013  -0.067   0.022  -0.035   0.073  -0.013   0.017  -0.008   0.158   0.037   0.186   0.165   0.354   0.023   0.007   0.025
 -0.040   0.423  -0.006   0.006  -0.012  -0.009   0.032   0.013   0.325  -0.019   0.176   0.092  -0.015   0.050  -0.005   0.025
  0.013  -0.163   0.179   0.031  -0.098  -0.032  -0.009   0.045   0.009   0.351  -0.005   0.256   0.263  -0.002   0.058  -0.003
 -0.001  -0.054  -0.018   0.182   0.037   0.003  -0.021  -0.008  -0.159  -0.044   0.117   0.008  -0.005  -0.023  -0.004   0.017
 -0.020   0.266  -0.097  -0.063   0.160   0.045   0.012  -0.021   0.075   0.249  -0.033   0.370   0.299   0.011   0.039  -0.002
 -0.001   0.044  -0.060   0.004  -0.092   0.024   0.000   0.029  -0.010   0.184  -0.004   0.213   0.175  -0.002   0.030  -0.001
  0.021  -0.047  -0.161  -0.036   0.001   0.044   0.016   0.002   0.123  -0.155   0.151  -0.014  -0.533   0.023  -0.028   0.022


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0451: real time      0.0451
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7609: real time      0.7610
    STRESS:  cpu time      1.1017: real time      1.1017
    FORCOR:  cpu time      0.0202: real time      0.0202
    FORHAR:  cpu time      0.0063: real time      0.0063
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5203.52165  5432.67216-15528.44547     4.32252    -3.19937     9.91989
  Hartree 10627.93446 10732.04109 -8663.21941   -37.83133    -3.71137     7.23011
  E(xc)   -1028.77027 -1028.23315 -1031.63741    -0.44993     0.07980     0.00584
  Local  -20560.38115-21034.72607 19536.94449    39.60281     5.46065   -16.36445
  n-local  2374.77996  2367.58159  2356.93131    22.87325    -2.15904     0.62404
  augment  -516.56168  -517.05119  -524.01091     6.09376    -1.03261     0.05896
  Kinetic  3900.28137  3895.25337  3866.03143     5.93079    -0.77893    -0.72898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     514.51498   361.24846   526.30468    40.54187    -5.34087     0.74541
  in kB     657.06248   461.33313   672.11855    51.77409    -6.82057     0.95193
  external pressure =      596.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.577E+02 0.302E+02 0.663E+03   0.424E+02 0.454E+02 -.637E+03   0.245E+01 -.173E+01 -.468E+01   0.120E+02 -.723E+02 -.210E+02
   -.687E+02 0.348E+02 -.658E+03   0.511E+02 0.360E+02 0.635E+03   0.312E+01 -.154E+01 0.484E+01   0.137E+02 -.680E+02 0.172E+02
   0.441E+02 0.696E+02 0.599E+01   -.328E+02 0.281E+02 -.332E+00   -.235E+01 -.225E+01 0.830E-01   -.848E+01 -.938E+02 -.579E+01
   -.394E+02 -.355E+02 0.653E+03   0.429E+02 -.438E+02 -.635E+03   0.245E+01 0.138E+01 -.468E+01   -.659E+01 0.762E+02 -.128E+02
   -.506E+02 -.513E+02 -.649E+03   0.540E+02 -.261E+02 0.634E+03   0.277E+01 0.251E+01 0.434E+01   -.669E+01 0.737E+02 0.101E+02
   0.331E+02 -.366E+02 0.701E+00   -.336E+02 -.185E+02 0.366E+01   -.257E+01 0.252E+01 0.183E+00   0.325E+01 0.521E+02 -.453E+01
   0.137E+02 -.383E+01 0.662E+03   -.150E+02 0.156E+02 -.656E+03   -.218E+00 0.239E+01 -.550E+01   0.186E+01 -.149E+02 0.202E+01
   0.119E+02 -.200E+01 -.651E+03   -.123E+02 0.151E+02 0.654E+03   -.289E+00 0.219E+01 0.530E+01   0.101E+01 -.159E+02 -.976E+01
   0.764E+01 -.726E+01 -.311E-01   -.891E+01 0.925E+01 0.329E+01   0.362E+00 0.552E+00 0.596E+00   0.118E+01 -.279E+01 -.342E+01
   0.164E+02 0.221E+02 0.658E+03   -.155E+02 -.221E+02 -.653E+03   -.276E+00 -.178E+01 -.531E+01   -.295E+00 0.250E+01 0.282E+01
   0.181E+02 0.317E+02 -.646E+03   -.175E+02 -.294E+02 0.650E+03   -.378E+00 -.232E+01 0.495E+01   -.407E-01 0.363E+00 -.102E+02
   0.729E+01 -.487E+02 0.247E+01   -.924E+01 -.397E+01 -.856E+00   0.388E+00 0.806E+00 0.624E+00   0.159E+01 0.511E+02 -.242E+01
   -.291E+02 -.509E+02 0.405E+03   -.634E+01 0.527E+02 -.363E+03   0.925E-03 -.990E+00 0.999E+00   0.357E+02 -.119E+01 -.425E+02
   -.241E+02 -.602E+02 -.402E+03   -.997E+01 0.600E+02 0.362E+03   -.362E+00 -.469E+00 -.734E+00   0.346E+02 0.349E+00 0.403E+02
   -.653E+01 0.892E+01 0.133E+02   0.312E+01 0.308E+00 -.656E+01   0.452E+00 -.216E+00 -.607E+00   0.287E+01 -.916E+01 -.633E+01
   0.356E+02 0.148E+02 0.408E+03   -.497E+01 -.509E+02 -.362E+03   0.594E+00 0.891E+00 0.109E+01   -.305E+02 0.355E+02 -.456E+02
   0.368E+02 0.251E+02 -.406E+03   -.646E+01 -.620E+02 0.362E+03   0.332E+00 0.167E-01 -.891E+00   -.300E+02 0.369E+02 0.446E+02
   -.103E+01 0.693E+01 0.980E+01   0.310E+01 -.900E+01 -.298E+01   0.557E+00 -.389E-01 -.393E+00   -.247E+01 0.201E+01 -.650E+01
   0.455E+02 -.170E+02 0.368E+03   -.502E+02 -.141E+02 -.365E+03   0.132E+01 0.584E+00 0.649E+00   0.385E+01 0.312E+02 -.382E+01
   0.526E+02 -.143E+02 -.368E+03   -.566E+02 -.153E+02 0.365E+03   0.991E+00 0.201E+00 -.344E+00   0.341E+01 0.300E+02 0.249E+01
   -.818E+01 -.521E+01 0.103E+01   0.762E+01 -.145E+02 0.315E+01   0.125E+00 0.401E+00 -.264E+00   0.455E+00 0.195E+02 -.405E+01
   0.451E+02 0.460E+02 0.402E+03   -.508E+02 0.141E+02 -.364E+03   0.113E+01 -.600E+00 0.841E+00   0.502E+01 -.600E+02 -.379E+02
   0.515E+02 0.381E+02 -.399E+03   -.556E+02 0.199E+02 0.365E+03   0.987E+00 -.127E+00 -.448E+00   0.353E+01 -.581E+02 0.343E+02
   -.144E+02 0.175E+02 0.770E+01   0.831E+01 0.170E+02 -.121E+01   0.202E+00 -.232E+00 -.184E+00   0.601E+01 -.343E+02 -.635E+01
   -.849E+01 0.112E+02 0.243E+01   0.388E+02 0.317E+02 0.913E+00   0.361E+00 0.444E+00 -.841E-01   -.307E+02 -.434E+02 -.324E+01
   -.166E+02 -.400E+01 0.322E+03   0.243E+02 0.287E+02 -.322E+03   -.159E+01 -.154E+01 -.133E+01   -.676E+01 -.239E+02 0.114E+00
   -.184E+02 -.150E+02 -.323E+03   0.234E+02 0.369E+02 0.325E+03   -.153E+01 -.100E+01 0.102E+01   -.401E+01 -.216E+02 -.284E+01
   -.466E+02 -.404E+02 0.503E+00   0.375E+02 -.315E+02 0.966E+00   0.270E+00 -.756E+00 -.271E+00   0.845E+01 0.725E+02 -.128E+01
   -.217E+02 0.101E+02 0.317E+03   0.249E+02 -.296E+02 -.319E+03   -.160E+01 0.149E+01 -.127E+01   -.223E+01 0.187E+02 0.226E+01
   -.225E+02 0.251E+02 -.320E+03   0.246E+02 -.401E+02 0.324E+03   -.148E+01 0.101E+01 0.920E+00   -.122E+01 0.146E+02 -.461E+01
 -----------------------------------------------------------------------------------------------
   -.149E+02 0.671E-01 0.811E+02   0.355E-13 0.568E-13 0.341E-12   0.623E+01 0.180E+01 -.547E+00   0.852E+01 -.243E+01 -.787E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.909195      1.665847      0.939690
      1.84898      4.52221      4.41511        -0.784127      1.308619     -0.755244
      5.49321      3.20826      2.43957         0.426969      1.684239     -0.103968
      5.59290     10.85131      0.43811        -0.602838     -1.662596      0.864988
      5.56159     10.78376      4.40547        -0.472882     -1.275679     -0.771373
      1.78397     12.10042      2.43612         0.151203     -0.504299     -0.041110
      0.94817      0.63679      0.43811         0.283443     -0.742819      1.757333
      0.95403      0.62931      4.38658         0.313249     -0.573895     -1.364547
      6.41291      7.01581      2.43330         0.289318     -0.226302      0.378390
      4.66562     14.69641      0.43811         0.286875      0.701051      1.788231
      4.68728     14.74388      4.36319         0.185765      0.431432     -1.253756
      2.69778      8.29650      2.43214         0.036228     -0.766792     -0.245249
      1.06958      7.21918      0.43811         0.279308     -0.382302      0.980930
      1.11431      7.18771      4.42105         0.151958     -0.305833     -0.903747
      6.29780      0.45685      2.44397        -0.082893     -0.125499     -0.247243
      4.78703      8.11402      0.43811         0.762577      0.294177      1.043798
      4.80569      8.15132      4.42498         0.684746     -0.008199     -1.041272
      2.56030     14.90042      2.44027         0.163919     -0.084207     -0.135889
      2.71433     10.43072      0.43811         0.474942      0.779224      0.293789
      2.73800     10.47922      4.41819         0.333157      0.577592     -0.273424
      4.64507     12.57353      2.45062         0.026987      0.216858     -0.192451
      6.43178      4.90248      0.43811         0.426407     -0.503629      0.634156
      6.45625      4.83673      4.41841         0.387874     -0.254623     -0.518832
      0.92228      2.75433      2.44401         0.088499      0.007583     -0.105231
      3.57355      5.42924      2.44195        -0.068940     -0.100993     -0.044111
      3.75909      2.19525      0.43811        -0.612829     -0.755527     -0.970041
      3.72665      2.16588      4.46818        -0.581466     -0.638713      0.711828
      7.29829      9.90113      2.44284        -0.376487     -0.122289     -0.143944
      0.04164     13.13795      0.43811        -0.681486      0.720996     -0.935414
      0.00730     13.18047      4.48052        -0.580284      0.646581      0.653711
 -----------------------------------------------------------------------------------
    total drift:                               -0.151883     -0.559940      1.831308


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.90255314 eV

  energy  without entropy=     -192.02258728  energy(sigma->0) =     -191.94256452
 
 d Force = 0.9297906E+00[ 0.780E+00, 0.108E+01]  d Energy = 0.2229605E+01-0.130E+01
 d Force =-0.1509451E+03[-0.155E+03,-0.147E+03]  d Ewald  =-0.1509627E+03 0.176E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0247: real time      0.0247


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    514.51498     40.54187      0.74541
     40.54187    361.24846     -5.34087
      0.74541     -5.34087    526.30468
  FORCES: max atom, RMS     1.740624    0.816934
  FORCE total and by dimension    4.474534    1.684239
  Stress total and by dimension  821.929546  526.304682
 Steepest descent step on ions:
 trial-energy change:   -2.229605  1 .order   -0.929791   -1.079560   -0.780022
  (g-gl).g = 0.108E+01      g.g   = 0.108E+01  gl.gl    = 0.000E+00
 g(Force)  = 0.108E+01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   3.60408  (harmonic =   3.60408) maximal distance =0.17480022
 next E    =  -191.618359   (d E  =  -1.94541)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0059: real time      0.0174
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1965: real time      0.1965
     LOOP+:  cpu time    180.8350: real time    181.7235


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.3108: real time      2.3114
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.3819: real time      2.3824

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.5913568E+01  (-0.9062317E+02)
 number of electron     252.0000001 magnetization 
 augmentation part      -26.8846420 magnetization 

 Broyden mixing:
  rms(total) = 0.56316E+01    rms(broyden)= 0.56313E+01
  rms(prec ) = 0.68525E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12332.65373891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.99866978
  PAW double counting   =     19056.02488177   -18724.79712124
  entropy T*S    EENTRO =         0.13855429
  eigenvalues    EBANDS =     -2263.73470874
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -185.38488903 eV

  energy without entropy =     -185.52344331  energy(sigma->0) =     -185.43107379


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6825: real time      2.6829
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.7543: real time      2.7644

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.2039422E+03  (-0.2896354E+03)
 number of electron     252.0000000 magnetization 
 augmentation part       16.6206366 magnetization 

 Broyden mixing:
  rms(total) = 0.18201E+02    rms(broyden)= 0.18201E+02
  rms(prec ) = 0.25299E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1210
  0.1210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12410.22480904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.77225270
  PAW double counting   =     19951.21185636   -19623.75759894
  entropy T*S    EENTRO =        -0.00738388
  eigenvalues    EBANDS =     -2386.96000848
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -389.32711725 eV

  energy without entropy =     -389.31973337  energy(sigma->0) =     -389.32465595


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0288
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8214: real time      2.8216
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8919: real time      2.8999

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.1641188E+03  (-0.1913752E+03)
 number of electron     251.9999993 magnetization 
 augmentation part        0.3256397 magnetization 

 Broyden mixing:
  rms(total) = 0.13596E+02    rms(broyden)= 0.13596E+02
  rms(prec ) = 0.16779E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1408
  0.1408  0.1408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12471.56099803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.18440743
  PAW double counting   =     20053.34854886   -19733.26376457
  entropy T*S    EENTRO =         0.01471562
  eigenvalues    EBANDS =     -2154.56984853
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -225.20836519 eV

  energy without entropy =     -225.22308082  energy(sigma->0) =     -225.21327040


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0319
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9967: real time      2.9972
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0684: real time      3.0797

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.1324352E+02  (-0.1244934E+03)
 number of electron     251.9999982 magnetization 
 augmentation part      -19.2643125 magnetization 

 Broyden mixing:
  rms(total) = 0.81822E+01    rms(broyden)= 0.81821E+01
  rms(prec ) = 0.10281E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1749
  0.1948  0.1948  0.1350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12500.06429344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35893617
  PAW double counting   =     20241.78130487   -19927.28266437
  entropy T*S    EENTRO =         0.08639951
  eigenvalues    EBANDS =     -2107.48309755
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -211.96484078 eV

  energy without entropy =     -212.05124030  energy(sigma->0) =     -211.99364062


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0302
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7470: real time      2.7472
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0575: real time      0.0575
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8317: real time      2.8407

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.9865693E+01  (-0.1044647E+03)
 number of electron     251.9999974 magnetization 
 augmentation part      -30.1593456 magnetization 

 Broyden mixing:
  rms(total) = 0.28653E+01    rms(broyden)= 0.28650E+01
  rms(prec ) = 0.38434E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2675
  0.4615  0.3381  0.1352  0.1352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12520.24804234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.18601020
  PAW double counting   =     20425.27619320   -20112.56269684
  entropy T*S    EENTRO =        -0.01105098
  eigenvalues    EBANDS =     -2095.10952102
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -221.83053376 eV

  energy without entropy =     -221.81948278  energy(sigma->0) =     -221.82685010


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8205: real time      2.8209
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8917: real time      2.9031

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.3040084E+01  (-0.2776863E+02)
 number of electron     251.9999984 magnetization 
 augmentation part      -27.0126313 magnetization 

 Broyden mixing:
  rms(total) = 0.47687E+01    rms(broyden)= 0.47685E+01
  rms(prec ) = 0.63808E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2545
  0.4229  0.4229  0.1420  0.1420  0.1428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12395.54508513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.97855973
  PAW double counting   =     20317.26471908   -19998.76154582
  entropy T*S    EENTRO =        -0.08548854
  eigenvalues    EBANDS =     -2221.28018304
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -218.79044968 eV

  energy without entropy =     -218.70496115  energy(sigma->0) =     -218.76195350


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0323
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9355: real time      2.9386
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0071: real time      3.0205

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.6379965E+01  (-0.1334025E+02)
 number of electron     251.9999976 magnetization 
 augmentation part      -27.4427143 magnetization 

 Broyden mixing:
  rms(total) = 0.52690E+01    rms(broyden)= 0.52688E+01
  rms(prec ) = 0.68937E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2338
  0.4402  0.4402  0.1449  0.1449  0.1516  0.0807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12387.14965190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.07816025
  PAW double counting   =     20278.42264959   -19959.16020341
  entropy T*S    EENTRO =        -0.18461816
  eigenvalues    EBANDS =     -2224.05539511
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.41048471 eV

  energy without entropy =     -212.22586655  energy(sigma->0) =     -212.34894533


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0316: real time      3.0686
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0447: real time      0.0448
    MIXING:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1039: real time      3.1518

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) : 0.1608574E+01  (-0.1418084E+02)
 number of electron     251.9999977 magnetization 
 augmentation part      -27.6553727 magnetization 

 Broyden mixing:
  rms(total) = 0.45610E+01    rms(broyden)= 0.45608E+01
  rms(prec ) = 0.60368E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2425
  0.5215  0.5215  0.1885  0.1499  0.1499  0.0830  0.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12388.68797137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.16274375
  PAW double counting   =     20248.46043608   -19929.09898445
  entropy T*S    EENTRO =        -0.17061250
  eigenvalues    EBANDS =     -2221.10609647
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.80191094 eV

  energy without entropy =     -210.63129844  energy(sigma->0) =     -210.74504011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.8467: real time      2.8925
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9179: real time      2.9729

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.2872564E+01  (-0.8576638E+01)
 number of electron     251.9999976 magnetization 
 augmentation part      -27.7586201 magnetization 

 Broyden mixing:
  rms(total) = 0.60908E+01    rms(broyden)= 0.60907E+01
  rms(prec ) = 0.79981E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2228
  0.5412  0.5412  0.1982  0.1483  0.1483  0.0771  0.0771  0.0510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12385.18629273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34933193
  PAW double counting   =     20210.03534212   -19890.05965071
  entropy T*S    EENTRO =         0.04103752
  eigenvalues    EBANDS =     -2222.74768885
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.92934670 eV

  energy without entropy =     -207.97038422  energy(sigma->0) =     -207.94302587


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0299
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      3.0813: real time      3.0889
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0453
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1534: real time      3.1706

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.2848022E+01  (-0.4407672E+01)
 number of electron     251.9999969 magnetization 
 augmentation part      -28.8785037 magnetization 

 Broyden mixing:
  rms(total) = 0.36150E+01    rms(broyden)= 0.36147E+01
  rms(prec ) = 0.46908E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2200
  0.5905  0.5905  0.2172  0.1445  0.1445  0.0746  0.0746  0.0870  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12385.55285079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.42510580
  PAW double counting   =     20197.73156100   -19877.74859533
  entropy T*S    EENTRO =        -0.28774172
  eigenvalues    EBANDS =     -2219.28737814
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -205.08132517 eV

  energy without entropy =     -204.79358345  energy(sigma->0) =     -204.98541126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0174: real time      3.0207
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0891: real time      3.1020

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.6805224E+00  (-0.4345145E+01)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.3732491 magnetization 

 Broyden mixing:
  rms(total) = 0.52577E+01    rms(broyden)= 0.52575E+01
  rms(prec ) = 0.69779E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2326
  0.7232  0.7232  0.2411  0.1408  0.1408  0.0841  0.0841  0.0714  0.0714  0.0457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12388.33705565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.52553552
  PAW double counting   =     20166.30734695   -19846.16308963
  entropy T*S    EENTRO =        -0.07457694
  eigenvalues    EBANDS =     -2216.29753706
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -204.40080278 eV

  energy without entropy =     -204.32622584  energy(sigma->0) =     -204.37594380


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0292
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7884: real time      2.8002
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0459: real time      0.0867
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8618: real time      2.9224

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.1789509E+01  (-0.8248524E+01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.8193205 magnetization 

 Broyden mixing:
  rms(total) = 0.48845E+01    rms(broyden)= 0.48843E+01
  rms(prec ) = 0.65175E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2193
  0.7433  0.7433  0.2326  0.1459  0.1459  0.0846  0.0753  0.0753  0.0587  0.0587
  0.0483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12387.70719658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.77989010
  PAW double counting   =     20111.71105809   -19791.13254018
  entropy T*S    EENTRO =        -0.06983286
  eigenvalues    EBANDS =     -2215.83124610
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -202.61129351 eV

  energy without entropy =     -202.54146065  energy(sigma->0) =     -202.58801589


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0298
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8288: real time      2.8421
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9014: real time      2.9224

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.3507151E+00  (-0.4660592E+01)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.0671192 magnetization 

 Broyden mixing:
  rms(total) = 0.58693E+01    rms(broyden)= 0.58691E+01
  rms(prec ) = 0.77899E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2127
  0.7729  0.7729  0.2132  0.1559  0.1559  0.1345  0.0785  0.0785  0.0542  0.0542
  0.0497  0.0319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12384.82581990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.80689258
  PAW double counting   =     20084.94631077   -19763.94543452
  entropy T*S    EENTRO =         0.08352091
  eigenvalues    EBANDS =     -2219.66605245
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -202.96200859 eV

  energy without entropy =     -203.04552950  energy(sigma->0) =     -202.98984889


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0301
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8937: real time      2.8943
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9649: real time      2.9742

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.5717871E+00  (-0.3975456E+01)
 number of electron     251.9999969 magnetization 
 augmentation part      -27.8091423 magnetization 

 Broyden mixing:
  rms(total) = 0.61194E+01    rms(broyden)= 0.61192E+01
  rms(prec ) = 0.81441E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2025
  0.7841  0.7841  0.1979  0.1979  0.1208  0.1208  0.1172  0.0738  0.0738  0.0446
  0.0446  0.0473  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12381.74663424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.86491724
  PAW double counting   =     20045.54678763   -19724.08714428
  entropy T*S    EENTRO =         0.06559538
  eigenvalues    EBANDS =     -2222.67231729
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -202.39022153 eV

  energy without entropy =     -202.45581692  energy(sigma->0) =     -202.41208666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0303
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8618: real time      2.8627
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9314: real time      2.9426

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.3446516E+01  (-0.2984892E+01)
 number of electron     251.9999989 magnetization 
 augmentation part      -29.9786146 magnetization 

 Broyden mixing:
  rms(total) = 0.24200E+01    rms(broyden)= 0.24197E+01
  rms(prec ) = 0.34159E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2238
  0.8830  0.8830  0.2779  0.2779  0.1488  0.1488  0.1101  0.1101  0.0643  0.0643
  0.0465  0.0465  0.0414  0.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12376.49679903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.87525187
  PAW double counting   =     20023.80979080   -19701.91327933
  entropy T*S    EENTRO =        -0.17664809
  eigenvalues    EBANDS =     -2224.68059528
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -198.94370503 eV

  energy without entropy =     -198.76705694  energy(sigma->0) =     -198.88482234


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0226: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9307: real time      2.9313
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0027: real time      3.0110

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.1223772E+01  (-0.5167663E+01)
 number of electron     251.9999973 magnetization 
 augmentation part      -26.7016911 magnetization 

 Broyden mixing:
  rms(total) = 0.62573E+01    rms(broyden)= 0.62572E+01
  rms(prec ) = 0.82951E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2414
  1.0368  1.0368  0.3365  0.3365  0.1449  0.1449  0.1227  0.1227  0.0649  0.0649
  0.0478  0.0478  0.0418  0.0418  0.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12364.47446189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.88015224
  PAW double counting   =     19961.64134889   -19637.70958820
  entropy T*S    EENTRO =        -0.06435354
  eigenvalues    EBANDS =     -2240.07914813
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -200.16747660 eV

  energy without entropy =     -200.10312306  energy(sigma->0) =     -200.14602542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0228: real time      0.0321
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9002: real time      2.9004
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9725: real time      2.9821

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.6493978E+01  (-0.4872381E+01)
 number of electron     251.9999980 magnetization 
 augmentation part      -26.7649022 magnetization 

 Broyden mixing:
  rms(total) = 0.36182E+01    rms(broyden)= 0.36179E+01
  rms(prec ) = 0.47023E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2334
  1.0443  1.0443  0.3332  0.3332  0.1375  0.1375  0.1280  0.1280  0.1071  0.0649
  0.0649  0.0496  0.0496  0.0413  0.0413  0.0297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12355.42505319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97449423
  PAW double counting   =     19889.59008141   -19563.81006456
  entropy T*S    EENTRO =        -0.05459026
  eigenvalues    EBANDS =     -2244.58694032
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.67349866 eV

  energy without entropy =     -193.61890840  energy(sigma->0) =     -193.65530191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8959: real time      2.8969
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9693: real time      2.9795

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.1620232E+01  (-0.1378040E+01)
 number of electron     251.9999986 magnetization 
 augmentation part      -27.5954950 magnetization 

 Broyden mixing:
  rms(total) = 0.20845E+01    rms(broyden)= 0.20842E+01
  rms(prec ) = 0.27671E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2596
  1.1338  1.1338  0.4251  0.4251  0.2565  0.1766  0.1392  0.1392  0.1208  0.1208
  0.0645  0.0645  0.0497  0.0497  0.0417  0.0417  0.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12353.96758707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.95913537
  PAW double counting   =     19857.95362756   -19531.97302996
  entropy T*S    EENTRO =        -0.30690805
  eigenvalues    EBANDS =     -2244.35707894
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.05326706 eV

  energy without entropy =     -191.74635901  energy(sigma->0) =     -191.95096438


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9832: real time      2.9858
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0565: real time      3.0698

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.1258783E+01  (-0.3589904E+00)
 number of electron     251.9999983 magnetization 
 augmentation part      -27.8439809 magnetization 

 Broyden mixing:
  rms(total) = 0.24549E+01    rms(broyden)= 0.24548E+01
  rms(prec ) = 0.32335E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2684
  1.1703  1.1703  0.4468  0.4468  0.3007  0.3007  0.1406  0.1406  0.1274  0.1274
  0.1174  0.0646  0.0646  0.0498  0.0498  0.0417  0.0417  0.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12352.04995559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.87646118
  PAW double counting   =     19867.28864276   -19540.21081250
  entropy T*S    EENTRO =        -0.28306232
  eigenvalues    EBANDS =     -2246.05433166
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.79448411 eV

  energy without entropy =     -190.51142179  energy(sigma->0) =     -190.70013001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0255: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9197: real time      2.9204
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9953: real time      3.0012

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.7277280E+00  (-0.2980735E+00)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.2611699 magnetization 

 Broyden mixing:
  rms(total) = 0.13537E+01    rms(broyden)= 0.13536E+01
  rms(prec ) = 0.17440E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3222
  1.3932  1.3932  0.6239  0.6239  0.4165  0.4165  0.2554  0.1389  0.1389  0.1277
  0.1277  0.1243  0.0646  0.0646  0.0498  0.0498  0.0417  0.0417  0.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12351.27796411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.84078625
  PAW double counting   =     19864.61555701   -19536.85162704
  entropy T*S    EENTRO =        -0.38686847
  eigenvalues    EBANDS =     -2246.64521379
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.06675611 eV

  energy without entropy =     -189.67988765  energy(sigma->0) =     -189.93779996


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6123: real time      2.6124
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.6844: real time      2.6949

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1101075E+01  (-0.9537631E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -26.2130440 magnetization 

 Broyden mixing:
  rms(total) = 0.62913E+01    rms(broyden)= 0.62913E+01
  rms(prec ) = 0.83642E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3164
  1.4045  1.4045  0.6665  0.6665  0.4213  0.4213  0.2572  0.1390  0.1390  0.1327
  0.1262  0.1262  0.0646  0.0646  0.0806  0.0498  0.0498  0.0417  0.0417  0.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12344.44844555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82792917
  PAW double counting   =     19818.51194473   -19488.35060662
  entropy T*S    EENTRO =         0.23553084
  eigenvalues    EBANDS =     -2257.58275758
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16783099 eV

  energy without entropy =     -191.40336182  energy(sigma->0) =     -191.24634127


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0232: real time      0.0327
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9148: real time      2.9157
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9878: real time      2.9982

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.1421294E+01  (-0.9057303E+00)
 number of electron     251.9999987 magnetization 
 augmentation part      -27.1270074 magnetization 

 Broyden mixing:
  rms(total) = 0.32542E+01    rms(broyden)= 0.32541E+01
  rms(prec ) = 0.43189E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3084
  1.4009  1.4009  0.6738  0.6738  0.4102  0.4102  0.2532  0.1393  0.1393  0.1295
  0.1295  0.1234  0.1256  0.1256  0.0646  0.0646  0.0498  0.0498  0.0417  0.0417
  0.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12344.72444581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.84220603
  PAW double counting   =     19804.20638674   -19474.05515293
  entropy T*S    EENTRO =        -0.18822842
  eigenvalues    EBANDS =     -2255.46587659
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.74653696 eV

  energy without entropy =     -189.55830853  energy(sigma->0) =     -189.68379415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0319
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      3.1792: real time      3.1793
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.2509: real time      3.2625

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.1242152E+00  (-0.8357516E+00)
 number of electron     251.9999984 magnetization 
 augmentation part      -27.3644466 magnetization 

 Broyden mixing:
  rms(total) = 0.31364E+01    rms(broyden)= 0.31362E+01
  rms(prec ) = 0.41180E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3301
  1.5026  1.5026  0.7583  0.7583  0.4275  0.4275  0.2764  0.2764  0.2457  0.1392
  0.1392  0.1274  0.1274  0.1237  0.0646  0.0646  0.0879  0.0498  0.0498  0.0417
  0.0417  0.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12347.03504981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.83422821
  PAW double counting   =     19811.59250643   -19481.78614919
  entropy T*S    EENTRO =        -0.13399690
  eigenvalues    EBANDS =     -2252.98086491
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.87075215 eV

  energy without entropy =     -189.73675525  energy(sigma->0) =     -189.82608651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0322
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0545: real time      3.0551
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.1281: real time      3.1392

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.5541809E-01  (-0.1666944E+01)
 number of electron     251.9999984 magnetization 
 augmentation part      -27.6949245 magnetization 

 Broyden mixing:
  rms(total) = 0.21923E+01    rms(broyden)= 0.21919E+01
  rms(prec ) = 0.28594E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3657
  1.6560  1.6560  0.8814  0.8814  0.5412  0.5412  0.3658  0.3658  0.2528  0.1854
  0.1392  0.1392  0.1271  0.1271  0.1204  0.0646  0.0646  0.0888  0.0498  0.0498
  0.0417  0.0417  0.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.12517654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82454424
  PAW double counting   =     19807.47653173   -19477.47153509
  entropy T*S    EENTRO =        -0.27642114
  eigenvalues    EBANDS =     -2249.88185127
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.81533406 eV

  energy without entropy =     -189.53891292  energy(sigma->0) =     -189.72319368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8470: real time      2.8474
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9209: real time      2.9303

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.9125504E-02  (-0.1330476E+01)
 number of electron     251.9999995 magnetization 
 augmentation part      -27.0398857 magnetization 

 Broyden mixing:
  rms(total) = 0.35732E+01    rms(broyden)= 0.35729E+01
  rms(prec ) = 0.47986E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3428
  1.5406  1.5406  0.8566  0.8566  0.5301  0.5301  0.3947  0.3947  0.2648  0.1798
  0.1392  0.1392  0.1271  0.1271  0.1202  0.0646  0.0646  0.0897  0.0498  0.0498
  0.0417  0.0417  0.0296  0.0538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.61465298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82271852
  PAW double counting   =     19776.94379477   -19445.48842025
  entropy T*S    EENTRO =        -0.10879481
  eigenvalues    EBANDS =     -2251.01767883
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.82445956 eV

  energy without entropy =     -189.71566475  energy(sigma->0) =     -189.78819462


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8218: real time      2.8224
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0431: real time      0.0431
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8935: real time      2.9026

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.1039236E+01  (-0.1964871E+01)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.1434582 magnetization 

 Broyden mixing:
  rms(total) = 0.92524E+00    rms(broyden)= 0.92439E+00
  rms(prec ) = 0.12190E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3620
  1.5502  1.5502  1.0052  1.0052  0.6083  0.6083  0.4139  0.4139  0.2883  0.2883
  0.1845  0.1392  0.1392  0.1271  0.1271  0.1208  0.0646  0.0646  0.0894  0.0498
  0.0498  0.0417  0.0417  0.0296  0.0496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12353.45199837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.84183332
  PAW double counting   =     19797.86423008   -19467.14829190
  entropy T*S    EENTRO =        -0.36099512
  eigenvalues    EBANDS =     -2246.16857565
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.78522362 eV

  energy without entropy =     -188.42422850  energy(sigma->0) =     -188.66489191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8405: real time      2.8475
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9133: real time      2.9308

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.2484595E+00  (-0.1865423E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -27.6995708 magnetization 

 Broyden mixing:
  rms(total) = 0.21089E+01    rms(broyden)= 0.21086E+01
  rms(prec ) = 0.28456E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3502
  1.5464  1.5464  1.0194  1.0194  0.6073  0.6073  0.4139  0.4139  0.2838  0.2838
  0.1855  0.1392  0.1392  0.1271  0.1271  0.1208  0.0646  0.0646  0.0894  0.0498
  0.0498  0.0417  0.0417  0.0296  0.0560  0.0384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12351.71098512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.89075424
  PAW double counting   =     19767.57966573   -19436.07527772
  entropy T*S    EENTRO =        -0.31560987
  eigenvalues    EBANDS =     -2249.04080441
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.03368313 eV

  energy without entropy =     -188.71807326  energy(sigma->0) =     -188.92847984


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7602: real time      2.7606
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8316: real time      2.8416

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.2378214E+00  (-0.1807177E+00)
 number of electron     251.9999991 magnetization 
 augmentation part      -27.5958931 magnetization 

 Broyden mixing:
  rms(total) = 0.27800E+01    rms(broyden)= 0.27799E+01
  rms(prec ) = 0.37845E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3490
  1.5687  1.5687  1.0073  1.0073  0.6165  0.6165  0.4124  0.4124  0.2844  0.2844
  0.1682  0.1392  0.1392  0.1855  0.1583  0.1271  0.1271  0.1206  0.0646  0.0646
  0.0895  0.0498  0.0498  0.0417  0.0417  0.0296  0.0482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12351.62297535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.90042516
  PAW double counting   =     19764.83028557   -19433.27808948
  entropy T*S    EENTRO =        -0.31156435
  eigenvalues    EBANDS =     -2249.42816014
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.27150456 eV

  energy without entropy =     -188.95994021  energy(sigma->0) =     -189.16764977


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1301: real time      3.1438
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.2022: real time      3.2260

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.1496743E+01  (-0.3876062E+00)
 number of electron     252.0000005 magnetization 
 augmentation part      -26.7394824 magnetization 

 Broyden mixing:
  rms(total) = 0.59610E+01    rms(broyden)= 0.59610E+01
  rms(prec ) = 0.79960E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3380
  1.5538  1.5538  1.0088  1.0088  0.6165  0.6165  0.4133  0.4133  0.2816  0.2816
  0.1930  0.1392  0.1392  0.1810  0.1760  0.1271  0.1271  0.1206  0.0646  0.0646
  0.0894  0.0498  0.0498  0.0417  0.0417  0.0296  0.0467  0.0359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.90830278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.90203977
  PAW double counting   =     19758.35728767   -19426.58631382
  entropy T*S    EENTRO =         0.15983926
  eigenvalues    EBANDS =     -2252.33137213
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76824800 eV

  energy without entropy =     -190.92808727  energy(sigma->0) =     -190.82152776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0696: real time      3.0789
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1415: real time      3.1594

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.1075095E+00  (-0.4502802E+00)
 number of electron     251.9999997 magnetization 
 augmentation part      -27.0215850 magnetization 

 Broyden mixing:
  rms(total) = 0.54249E+01    rms(broyden)= 0.54249E+01
  rms(prec ) = 0.72877E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3320
  1.5515  1.5515  1.0075  1.0075  0.6188  0.6188  0.4125  0.4125  0.2592  0.2791
  0.2791  0.1969  0.1917  0.1392  0.1392  0.1271  0.1271  0.1206  0.0894  0.0646
  0.0646  0.0498  0.0498  0.0417  0.0417  0.0296  0.0483  0.0542  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12351.00734426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.90745727
  PAW double counting   =     19759.93524904   -19428.35109398
  entropy T*S    EENTRO =         0.10225116
  eigenvalues    EBANDS =     -2251.88583178
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.66073852 eV

  energy without entropy =     -190.76298968  energy(sigma->0) =     -190.69482224


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1926: real time      3.1927
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2641: real time      3.2739

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.1276931E+01  (-0.1111005E+01)
 number of electron     252.0000008 magnetization 
 augmentation part      -26.8803944 magnetization 

 Broyden mixing:
  rms(total) = 0.57308E+01    rms(broyden)= 0.57307E+01
  rms(prec ) = 0.76770E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3217
  1.5540  1.5540  1.0080  1.0080  0.6189  0.6189  0.4129  0.4129  0.2368  0.2797
  0.2797  0.2033  0.1896  0.1392  0.1392  0.1271  0.1271  0.1206  0.0369  0.0894
  0.0646  0.0646  0.0498  0.0498  0.0417  0.0417  0.0296  0.0482  0.0522  0.0522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.62597285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.90907715
  PAW double counting   =     19757.87835618   -19426.41728918
  entropy T*S    EENTRO =         0.25471115
  eigenvalues    EBANDS =     -2253.57512615
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.93766968 eV

  energy without entropy =     -192.19238083  energy(sigma->0) =     -192.02257340


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.2706: real time      3.3227
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.3439: real time      3.4057

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.5609131E+00  (-0.1285833E+01)
 number of electron     251.9999992 magnetization 
 augmentation part      -27.1320342 magnetization 

 Broyden mixing:
  rms(total) = 0.50586E+01    rms(broyden)= 0.50585E+01
  rms(prec ) = 0.67811E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3173
  1.5643  1.5643  1.0115  1.0115  0.6172  0.6172  0.4117  0.4117  0.2913  0.2731
  0.2731  0.1864  0.1864  0.1392  0.1392  0.1271  0.1271  0.1205  0.0984  0.0984
  0.0646  0.0646  0.0891  0.0801  0.0498  0.0498  0.0417  0.0417  0.0296  0.0063
  0.0489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.61120792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91499160
  PAW double counting   =     19757.95113485   -19426.92158167
  entropy T*S    EENTRO =         0.14599226
  eigenvalues    EBANDS =     -2253.61648589
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.49858275 eV

  energy without entropy =     -192.64457501  energy(sigma->0) =     -192.54724683


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0296
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      5.7600: real time      6.3249
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      5.8570: real time      6.4299

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.1273077E+01  (-0.1576608E+01)
 number of electron     252.0000010 magnetization 
 augmentation part      -26.8461348 magnetization 

 Broyden mixing:
  rms(total) = 0.54645E+01    rms(broyden)= 0.54643E+01
  rms(prec ) = 0.73193E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3292
  1.6479  1.6479  1.0008  1.0008  0.6129  0.6129  0.3137  0.4224  0.4224  0.2658
  0.2658  0.2945  0.2945  0.2467  0.1867  0.1392  0.1392  0.1271  0.1271  0.1207
  0.0646  0.0646  0.0894  0.0806  0.0806  0.0498  0.0498  0.0417  0.0417  0.0296
  0.0055  0.0487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.30453586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91138316
  PAW double counting   =     19754.79282408   -19423.71329669
  entropy T*S    EENTRO =         0.19678384
  eigenvalues    EBANDS =     -2255.29339240
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.77165985 eV

  energy without entropy =     -193.96844369  energy(sigma->0) =     -193.83725446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0377: real time      0.0482
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time      6.2773: real time      6.5702
       DOS:  cpu time      0.0011: real time      0.0014
    CHARGE:  cpu time      0.0579: real time      0.0584
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      6.3822: real time      6.6862

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.1203685E+01  (-0.7157125E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -26.6362919 magnetization 

 Broyden mixing:
  rms(total) = 0.67296E+01    rms(broyden)= 0.67294E+01
  rms(prec ) = 0.89939E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3276
  1.6495  1.6495  0.9949  0.9949  0.5879  0.5879  0.3337  0.4190  0.4190  0.3605
  0.3605  0.2807  0.2807  0.2080  0.2080  0.1392  0.1392  0.1708  0.1271  0.1271
  0.1207  0.0646  0.0646  0.0894  0.0838  0.0838  0.0498  0.0498  0.0417  0.0417
  0.0296  0.0487  0.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.69853136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91216443
  PAW double counting   =     19749.11450319   -19417.85181879
  entropy T*S    EENTRO =         0.32114113
  eigenvalues    EBANDS =     -2256.41137771
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.97534509 eV

  energy without entropy =     -195.29648622  energy(sigma->0) =     -195.08239213


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0340: real time      0.0732
    SETDIJ:  cpu time      0.0039: real time      0.0045
     EDDAV:  cpu time      3.2025: real time      3.2110
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.2879: real time      3.3362

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.6134373E+00  (-0.1209038E+01)
 number of electron     252.0000011 magnetization 
 augmentation part      -26.4448538 magnetization 

 Broyden mixing:
  rms(total) = 0.69449E+01    rms(broyden)= 0.69449E+01
  rms(prec ) = 0.92866E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3235
  1.6512  1.6512  0.9993  0.9993  0.5720  0.5720  0.4229  0.4229  0.3404  0.4130
  0.4130  0.2796  0.2796  0.2265  0.1875  0.1392  0.1392  0.1271  0.1271  0.1308
  0.1308  0.1206  0.0646  0.0646  0.0894  0.0846  0.0846  0.0498  0.0498  0.0417
  0.0417  0.0296  0.0055  0.0487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.71312127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91351014
  PAW double counting   =     19748.89879257   -19417.05407697
  entropy T*S    EENTRO =         0.28597076
  eigenvalues    EBANDS =     -2256.33155701
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.36190776 eV

  energy without entropy =     -194.64787851  energy(sigma->0) =     -194.45723134


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8764: real time      2.8783
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9474: real time      2.9605

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.9886165E-01  (-0.9505342E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -26.3543562 magnetization 

 Broyden mixing:
  rms(total) = 0.69076E+01    rms(broyden)= 0.69075E+01
  rms(prec ) = 0.92499E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3255
  1.6518  1.6518  0.9924  0.9924  0.5604  0.5604  0.5084  0.5084  0.3541  0.4101
  0.4101  0.2917  0.2917  0.2475  0.2031  0.2031  0.1862  0.1392  0.1392  0.1271
  0.1271  0.1207  0.0646  0.0646  0.0894  0.0830  0.0830  0.0498  0.0498  0.0417
  0.0417  0.0296  0.0055  0.0487  0.0639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.66818607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.92209897
  PAW double counting   =     19748.22664200   -19416.39110679
  entropy T*S    EENTRO =         0.10100790
  eigenvalues    EBANDS =     -2256.09207614
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.26304611 eV

  energy without entropy =     -194.36405400  energy(sigma->0) =     -194.29671541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0316: real time      0.0320
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      3.0778: real time      3.0779
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1615: real time      3.1620

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.1300125E+00  (-0.1027823E+01)
 number of electron     252.0000012 magnetization 
 augmentation part      -26.3946840 magnetization 

 Broyden mixing:
  rms(total) = 0.69768E+01    rms(broyden)= 0.69768E+01
  rms(prec ) = 0.93287E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3300
  1.6464  1.6464  0.9918  0.9918  0.5677  0.5677  0.5724  0.5724  0.3641  0.4218
  0.4218  0.2923  0.2923  0.2573  0.2573  0.2356  0.2356  0.1847  0.1392  0.1392
  0.1271  0.1271  0.1207  0.0646  0.0646  0.0894  0.0834  0.0834  0.0498  0.0498
  0.0417  0.0417  0.0296  0.0055  0.0487  0.0571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.34741551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.92784571
  PAW double counting   =     19747.89156697   -19415.99767550
  entropy T*S    EENTRO =         0.25093688
  eigenvalues    EBANDS =     -2256.75689122
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.39305864 eV

  energy without entropy =     -194.64399552  energy(sigma->0) =     -194.47670427


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0319
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0194: real time      3.0202
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0907: real time      3.1035

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.2088394E+00  (-0.1131647E+01)
 number of electron     251.9999999 magnetization 
 augmentation part      -26.3694418 magnetization 

 Broyden mixing:
  rms(total) = 0.68862E+01    rms(broyden)= 0.68861E+01
  rms(prec ) = 0.92161E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3418
  1.6471  1.6471  0.9863  0.9863  0.7444  0.7444  0.5820  0.5820  0.3728  0.4131
  0.4131  0.3297  0.3297  0.2746  0.2746  0.2663  0.2663  0.2389  0.1853  0.1392
  0.1392  0.1271  0.1271  0.1207  0.0646  0.0646  0.0894  0.0834  0.0834  0.0498
  0.0498  0.0417  0.0417  0.0296  0.0055  0.0487  0.0560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.16838915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.94627685
  PAW double counting   =     19747.29514241   -19415.59390400
  entropy T*S    EENTRO =         0.07754818
  eigenvalues    EBANDS =     -2256.79714635
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.60189805 eV

  energy without entropy =     -194.67944622  energy(sigma->0) =     -194.62774744


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0317
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0535: real time      3.0542
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1255: real time      3.1372

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.6025813E+00  (-0.1041330E+01)
 number of electron     252.0000012 magnetization 
 augmentation part      -26.2565753 magnetization 

 Broyden mixing:
  rms(total) = 0.70048E+01    rms(broyden)= 0.70047E+01
  rms(prec ) = 0.93670E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3667
  1.6651  1.6651  1.0577  1.0577  0.9888  0.9888  0.6430  0.6430  0.3768  0.4428
  0.4428  0.3671  0.3671  0.3383  0.3383  0.2724  0.2724  0.2589  0.2025  0.1841
  0.1392  0.1392  0.1271  0.1271  0.1207  0.0646  0.0646  0.0894  0.0834  0.0834
  0.0498  0.0498  0.0417  0.0417  0.0296  0.0055  0.0487  0.0559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.29566792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.95651617
  PAW double counting   =     19746.92671022   -19415.08309395
  entropy T*S    EENTRO =         0.13032076
  eigenvalues    EBANDS =     -2257.47783867
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.20447937 eV

  energy without entropy =     -195.33480013  energy(sigma->0) =     -195.24791962


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9875: real time      2.9881
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0583: real time      3.0701

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.5445412E+00  (-0.1226769E+01)
 number of electron     251.9999999 magnetization 
 augmentation part      -26.2852876 magnetization 

 Broyden mixing:
  rms(total) = 0.69844E+01    rms(broyden)= 0.69844E+01
  rms(prec ) = 0.93415E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4121
  1.5731  1.5731  1.5872  1.5872  1.1739  1.1739  0.7804  0.7804  0.3777  0.4918
  0.4918  0.4554  0.4554  0.3352  0.3352  0.3397  0.2749  0.2749  0.2677  0.1966
  0.1836  0.1392  0.1392  0.1271  0.1271  0.1207  0.0646  0.0646  0.0894  0.0834
  0.0834  0.0498  0.0498  0.0417  0.0417  0.0296  0.0055  0.0487  0.0559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.75872367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.99708116
  PAW double counting   =     19748.82594923   -19417.31020963
  entropy T*S    EENTRO =        -0.01250805
  eigenvalues    EBANDS =     -2257.12918361
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.74902055 eV

  energy without entropy =     -195.73651250  energy(sigma->0) =     -195.74485120


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0319
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7817: real time      2.7819
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8539: real time      2.8658

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.4405004E+01  (-0.1331593E+01)
 number of electron     252.0000008 magnetization 
 augmentation part      -25.5661530 magnetization 

 Broyden mixing:
  rms(total) = 0.77182E+01    rms(broyden)= 0.77181E+01
  rms(prec ) = 0.10298E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4144
  1.6509  1.6509  1.6171  1.6171  1.1864  1.1864  0.7937  0.7937  0.5191  0.5191
  0.3777  0.4366  0.4366  0.3341  0.3341  0.2759  0.2759  0.3123  0.2788  0.2461
  0.1392  0.1392  0.1907  0.1825  0.1271  0.1271  0.1207  0.0646  0.0646  0.0894
  0.0834  0.0834  0.0498  0.0498  0.0417  0.0417  0.0296  0.0055  0.0487  0.0559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.91505715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12533604
  PAW double counting   =     19745.02171882   -19413.55481975
  entropy T*S    EENTRO =        -0.03640773
  eigenvalues    EBANDS =     -2261.43336847
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -200.15402421 eV

  energy without entropy =     -200.11761648  energy(sigma->0) =     -200.14188830


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0311
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8810: real time      2.8816
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9519: real time      2.9636

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.2167188E+00  (-0.4838672E+00)
 number of electron     252.0000004 magnetization 
 augmentation part      -25.2836492 magnetization 

 Broyden mixing:
  rms(total) = 0.80461E+01    rms(broyden)= 0.80460E+01
  rms(prec ) = 0.10720E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4098
  1.6588  1.6588  1.6223  1.6223  1.1943  1.1943  0.7942  0.7942  0.5251  0.5251
  0.3777  0.4382  0.4382  0.3364  0.3364  0.2760  0.2760  0.3111  0.3111  0.2644
  0.1109  0.1392  0.1392  0.1928  0.1830  0.1271  0.1271  0.1207  0.0646  0.0646
  0.0894  0.0834  0.0834  0.0498  0.0498  0.0417  0.0417  0.0296  0.0055  0.0487
  0.0559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12351.42760154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.15120308
  PAW double counting   =     19745.92235186   -19414.58723817
  entropy T*S    EENTRO =        -0.04224429
  eigenvalues    EBANDS =     -2261.02578799
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -200.37074302 eV

  energy without entropy =     -200.32849873  energy(sigma->0) =     -200.35666159


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0306: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0907: real time      3.0913
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.1739: real time      3.1749

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.4733183E+00  (-0.1535895E+00)
 number of electron     252.0000006 magnetization 
 augmentation part      -25.0711314 magnetization 

 Broyden mixing:
  rms(total) = 0.82046E+01    rms(broyden)= 0.82046E+01
  rms(prec ) = 0.10920E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4126
  1.6673  1.6673  1.6391  1.6391  1.2009  1.2009  0.7952  0.7952  0.3777  0.5336
  0.5336  0.4402  0.4402  0.3510  0.3510  0.3409  0.3409  0.2754  0.2754  0.2663
  0.2303  0.2303  0.1944  0.1833  0.1392  0.1392  0.1271  0.1271  0.1207  0.0646
  0.0646  0.0894  0.0834  0.0834  0.0498  0.0498  0.0417  0.0417  0.0296  0.0055
  0.0487  0.0559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12351.18088131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.15630670
  PAW double counting   =     19744.06268258   -19412.51445239
  entropy T*S    EENTRO =        -0.01931229
  eigenvalues    EBANDS =     -2261.98697867
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -200.84406135 eV

  energy without entropy =     -200.82474905  energy(sigma->0) =     -200.83762392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9835: real time      2.9879
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0551: real time      3.0707

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.5081026E-01  (-0.5226532E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -24.8875271 magnetization 

 Broyden mixing:
  rms(total) = 0.83506E+01    rms(broyden)= 0.83506E+01
  rms(prec ) = 0.11102E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4265
  1.6917  1.6917  1.6279  1.6279  1.2321  1.2321  0.8085  0.8085  0.4921  0.3777
  0.5097  0.5097  0.4689  0.4689  0.3930  0.3930  0.3856  0.3856  0.3398  0.3398
  0.2747  0.2747  0.2665  0.1948  0.1833  0.1392  0.1392  0.1271  0.1271  0.1207
  0.0646  0.0646  0.0894  0.0834  0.0834  0.0498  0.0498  0.0417  0.0417  0.0296
  0.0055  0.0487  0.0559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.99032477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.16831472
  PAW double counting   =     19743.32818781   -19411.81999010
  entropy T*S    EENTRO =        -0.00942605
  eigenvalues    EBANDS =     -2262.10858671
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -200.79325109 eV

  energy without entropy =     -200.78382503  energy(sigma->0) =     -200.79010907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7887: real time      2.7891
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8599: real time      2.8720

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1275025E+01  (-0.1520539E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -24.7716198 magnetization 

 Broyden mixing:
  rms(total) = 0.84647E+01    rms(broyden)= 0.84647E+01
  rms(prec ) = 0.11248E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4177
  1.6920  1.6920  1.6284  1.6284  1.2322  1.2322  0.8080  0.8080  0.5033  0.3777
  0.5099  0.5099  0.4681  0.4681  0.3975  0.3975  0.3850  0.3850  0.3399  0.3399
  0.2747  0.2747  0.2665  0.1948  0.1833  0.1392  0.1392  0.1271  0.1271  0.1207
  0.0646  0.0646  0.0894  0.0834  0.0834  0.0498  0.0498  0.0417  0.0417  0.0296
  0.0055  0.0206  0.0487  0.0559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.66819479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17313756
  PAW double counting   =     19743.92443232   -19412.37528517
  entropy T*S    EENTRO =        -0.01371042
  eigenvalues    EBANDS =     -2263.74723006
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -202.06827653 eV

  energy without entropy =     -202.05456611  energy(sigma->0) =     -202.06370639


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0280
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8754: real time      2.8761
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9474: real time      2.9563

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.1208708E+00  (-0.1855942E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -24.7438407 magnetization 

 Broyden mixing:
  rms(total) = 0.84874E+01    rms(broyden)= 0.84874E+01
  rms(prec ) = 0.11277E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4191
  2.4346  1.6929  1.6929  1.0951  1.0951  0.8548  0.8548  0.4554  0.4554  0.3701
  0.4433  0.4433  0.4487  0.4487  0.4088  0.4088  0.3106  0.3106  0.3619  0.3619
  0.3204  0.2254  0.2058  0.2058  0.0877  0.0877  0.1067  0.0833  0.0833  0.0592
  0.0592  0.0052  0.0586  0.0375  0.0375  0.0164  0.0412  0.0412  0.0273  0.0273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12350.63080761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17208223
  PAW double counting   =     19743.85007180   -19412.29377106
  entropy T*S    EENTRO =        -0.01613676
  eigenvalues    EBANDS =     -2263.90915999
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -202.18914737 eV

  energy without entropy =     -202.17301061  energy(sigma->0) =     -202.18376845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0192: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8075: real time      2.8206
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8777: real time      2.9032

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.9143066E+01  (-0.7834515E+00)
 number of electron     252.0000004 magnetization 
 augmentation part      -26.7099771 magnetization 

 Broyden mixing:
  rms(total) = 0.67799E+01    rms(broyden)= 0.67798E+01
  rms(prec ) = 0.90505E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4332
  2.7578  1.7702  1.7702  1.1367  1.1367  0.8786  0.8786  0.6820  0.6093  0.6093
  0.3751  0.4657  0.4657  0.3944  0.3944  0.3745  0.3745  0.3003  0.3003  0.1203
  0.3061  0.2205  0.2126  0.2126  0.1113  0.1113  0.1036  0.0895  0.0895  0.0621
  0.0621  0.0646  0.0646  0.0057  0.0325  0.0325  0.0590  0.0463  0.0265  0.0265
  0.0280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12356.19033884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17323568
  PAW double counting   =     19774.79210830   -19444.30922260
  entropy T*S    EENTRO =         0.06119916
  eigenvalues    EBANDS =     -2248.21163739
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.04608167 eV

  energy without entropy =     -193.10728083  energy(sigma->0) =     -193.06648139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0319
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8683: real time      2.8758
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9406: real time      2.9589

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.9887632E+00  (-0.8779467E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -26.8238652 magnetization 

 Broyden mixing:
  rms(total) = 0.68375E+01    rms(broyden)= 0.68375E+01
  rms(prec ) = 0.91326E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4537
  3.0470  1.8444  1.8444  1.2380  1.2380  0.8053  0.9004  0.9004  0.6288  0.6288
  0.3650  0.4761  0.4761  0.3768  0.3768  0.2869  0.2869  0.3880  0.3880  0.3025
  0.3025  0.3323  0.1300  0.2192  0.2248  0.1774  0.0908  0.0908  0.1061  0.0818
  0.0818  0.0602  0.0602  0.0055  0.0347  0.0347  0.0217  0.0217  0.0283  0.0468
  0.0468  0.0588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12357.77374727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22991140
  PAW double counting   =     19790.48390445   -19460.45000676
  entropy T*S    EENTRO =         0.02170872
  eigenvalues    EBANDS =     -2247.18518942
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.03484485 eV

  energy without entropy =     -194.05655357  energy(sigma->0) =     -194.04208109


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0307: real time      0.0311
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9912: real time      3.0028
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0742: real time      3.0862

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.1990730E+01  (-0.1234369E+00)
 number of electron     252.0000004 magnetization 
 augmentation part      -26.6463718 magnetization 

 Broyden mixing:
  rms(total) = 0.69869E+01    rms(broyden)= 0.69869E+01
  rms(prec ) = 0.93321E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4695
  3.0723  1.8730  1.8730  1.3605  1.3605  0.9265  0.9224  0.9224  0.7068  0.7068
  0.3316  0.4286  0.4286  0.3914  0.3914  0.3460  0.3460  0.3893  0.3893  0.3856
  0.3856  0.1987  0.2790  0.2790  0.2356  0.2312  0.1683  0.0903  0.0903  0.1054
  0.0824  0.0824  0.0597  0.0597  0.0051  0.0118  0.0367  0.0367  0.0590  0.0428
  0.0428  0.0291  0.0257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12358.31486163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32151956
  PAW double counting   =     19803.85017035   -19474.44166875
  entropy T*S    EENTRO =        -0.07823878
  eigenvalues    EBANDS =     -2248.00106945
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.02557468 eV

  energy without entropy =     -195.94733590  energy(sigma->0) =     -195.99949509


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8835: real time      2.9386
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9560: real time      3.0224

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.9982754E+00  (-0.2253584E+00)
 number of electron     252.0000000 magnetization 
 augmentation part      -26.6140596 magnetization 

 Broyden mixing:
  rms(total) = 0.70350E+01    rms(broyden)= 0.70349E+01
  rms(prec ) = 0.93961E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4742
  2.9026  1.9332  1.9332  1.5070  1.5070  0.9024  0.9266  0.9266  0.7531  0.7531
  0.3531  0.5009  0.5009  0.4446  0.4446  0.4027  0.4027  0.3329  0.3329  0.3789
  0.3483  0.3091  0.3091  0.1479  0.2223  0.2223  0.1642  0.1332  0.0924  0.0924
  0.1058  0.0599  0.0599  0.0753  0.0753  0.0646  0.0054  0.0479  0.0479  0.0330
  0.0330  0.0311  0.0221  0.0221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12358.59200066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38661407
  PAW double counting   =     19816.15285639   -19487.35642412
  entropy T*S    EENTRO =        -0.05804359
  eigenvalues    EBANDS =     -2248.19542615
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -197.02385004 eV

  energy without entropy =     -196.96580645  energy(sigma->0) =     -197.00450218


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9869: real time      2.9873
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0588: real time      3.0712

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.8868610E+00  (-0.3497171E+00)
 number of electron     252.0000006 magnetization 
 augmentation part      -26.9383659 magnetization 

 Broyden mixing:
  rms(total) = 0.68463E+01    rms(broyden)= 0.68463E+01
  rms(prec ) = 0.91468E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4473
  2.4670  1.4575  1.4575  1.4828  1.4828  1.0566  0.9186  0.9186  0.6025  0.6025
  0.5083  0.4074  0.4074  0.2081  0.2081  0.3381  0.3381  0.3626  0.3430  0.3430
  0.2522  0.2522  0.2798  0.1778  0.1778  0.1412  0.0796  0.0796  0.0982  0.0982
  0.0676  0.0547  0.0547  0.0057  0.0318  0.0318  0.0148  0.0245  0.0245  0.0349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12359.88230699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43300583
  PAW double counting   =     19831.58890865   -19503.46045034
  entropy T*S    EENTRO =         0.06609297
  eigenvalues    EBANDS =     -2245.52081320
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.13698905 eV

  energy without entropy =     -196.20308202  energy(sigma->0) =     -196.15902004


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9447: real time      2.9456
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0181: real time      3.0303

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.2228469E+01  (-0.7685285E+00)
 number of electron     251.9999996 magnetization 
 augmentation part      -27.3468623 magnetization 

 Broyden mixing:
  rms(total) = 0.61588E+01    rms(broyden)= 0.61587E+01
  rms(prec ) = 0.82115E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4524
  2.3269  1.5269  1.5269  1.4633  1.4633  1.1865  0.9598  0.9598  0.5990  0.5990
  0.5535  0.3952  0.3952  0.2120  0.2120  0.4135  0.4135  0.3493  0.3493  0.3706
  0.3281  0.2410  0.2410  0.2371  0.2371  0.1553  0.1321  0.0807  0.0807  0.0952
  0.0952  0.0661  0.0661  0.0321  0.0321  0.0057  0.0131  0.0458  0.0253  0.0253
  0.0364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12360.68681194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33424959
  PAW double counting   =     19826.79911980   -19498.34303769
  entropy T*S    EENTRO =         0.20767339
  eigenvalues    EBANDS =     -2242.85828681
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.90851964 eV

  energy without entropy =     -194.11619303  energy(sigma->0) =     -193.97774410


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0299: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8434: real time      2.8436
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9258: real time      2.9265

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.4906863E+00  (-0.6059018E+00)
 number of electron     252.0000008 magnetization 
 augmentation part      -27.4654443 magnetization 

 Broyden mixing:
  rms(total) = 0.59751E+01    rms(broyden)= 0.59749E+01
  rms(prec ) = 0.79658E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4449
  2.3219  1.4555  1.4555  1.4180  1.4180  1.1961  1.0605  1.0605  0.6072  0.6072
  0.5136  0.4013  0.4013  0.2203  0.2203  0.3840  0.3840  0.3693  0.3693  0.3684
  0.3232  0.2411  0.2411  0.2375  0.2375  0.1747  0.1747  0.1140  0.1140  0.0965
  0.0690  0.0690  0.0789  0.0058  0.0109  0.0335  0.0335  0.0272  0.0272  0.0578
  0.0497  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12360.77795012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36563709
  PAW double counting   =     19836.44656723   -19508.56707318
  entropy T*S    EENTRO =         0.20885063
  eigenvalues    EBANDS =     -2242.71381163
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.39920595 eV

  energy without entropy =     -194.60805658  energy(sigma->0) =     -194.46882283


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0326
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0507: real time      3.0514
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1239: real time      3.1362

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.2649840E+00  (-0.1178243E+01)
 number of electron     251.9999997 magnetization 
 augmentation part      -27.5095117 magnetization 

 Broyden mixing:
  rms(total) = 0.60992E+01    rms(broyden)= 0.60991E+01
  rms(prec ) = 0.81346E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4619
  2.2848  1.3851  1.4860  1.4860  1.4209  1.4209  1.0758  1.0758  0.7039  0.7039
  0.5635  0.5635  0.5814  0.4162  0.4162  0.2285  0.2285  0.3482  0.3482  0.3670
  0.3423  0.3423  0.2448  0.2448  0.2692  0.2044  0.1600  0.1600  0.0814  0.0814
  0.0971  0.0894  0.0894  0.0747  0.0545  0.0545  0.0058  0.0116  0.0318  0.0318
  0.0267  0.0267  0.0333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12360.10254921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33825657
  PAW double counting   =     19832.92596191   -19505.22485155
  entropy T*S    EENTRO =         0.26900423
  eigenvalues    EBANDS =     -2243.50858592
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.66418994 eV

  energy without entropy =     -194.93319417  energy(sigma->0) =     -194.75385802


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0288: real time      3.0294
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.1009: real time      3.1115

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.5716593E-01  (-0.4851926E+00)
 number of electron     252.0000007 magnetization 
 augmentation part      -27.4818155 magnetization 

 Broyden mixing:
  rms(total) = 0.59684E+01    rms(broyden)= 0.59683E+01
  rms(prec ) = 0.79572E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4725
  2.3041  1.5958  1.4850  1.4850  1.3987  1.3987  1.1153  1.1153  0.8327  0.8327
  0.5827  0.5827  0.5580  0.4456  0.4456  0.2389  0.2389  0.3570  0.3570  0.2611
  0.2611  0.3772  0.3499  0.3499  0.3325  0.2176  0.2176  0.1633  0.0925  0.0925
  0.0998  0.0998  0.0836  0.0058  0.0097  0.0344  0.0344  0.0265  0.0265  0.0696
  0.0696  0.0562  0.0562  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12359.64620972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38976411
  PAW double counting   =     19843.49470398   -19516.08380092
  entropy T*S    EENTRO =         0.24990425
  eigenvalues    EBANDS =     -2243.76429159
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.72135587 eV

  energy without entropy =     -194.97126012  energy(sigma->0) =     -194.80465729


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0294
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0599: real time      3.0920
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.1327: real time      3.1744

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.5033652E+00  (-0.1198162E+01)
 number of electron     251.9999996 magnetization 
 augmentation part      -27.5574455 magnetization 

 Broyden mixing:
  rms(total) = 0.59831E+01    rms(broyden)= 0.59830E+01
  rms(prec ) = 0.79805E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4534
  2.4100  2.4100  1.9277  1.2289  1.2289  0.6982  0.6982  0.6841  0.6841  0.5617
  0.5617  0.3478  0.4982  0.3066  0.3066  0.3659  0.3659  0.2885  0.2885  0.2971
  0.2971  0.0913  0.1884  0.1884  0.2051  0.0323  0.0851  0.0851  0.1207  0.1207
  0.1303  0.1202  0.0838  0.0760  0.0046  0.0159  0.0159  0.0402  0.0402  0.0380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12358.96638827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37978358
  PAW double counting   =     19843.57477300   -19516.56674874
  entropy T*S    EENTRO =         0.24603009
  eigenvalues    EBANDS =     -2244.53074474
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.22472105 eV

  energy without entropy =     -195.47075114  energy(sigma->0) =     -195.30673108


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0324
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0568: real time      3.0573
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.1305: real time      3.1428

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.9536445E+00  (-0.7550146E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -26.9400061 magnetization 

 Broyden mixing:
  rms(total) = 0.44207E+01    rms(broyden)= 0.44205E+01
  rms(prec ) = 0.59410E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4435
  2.5227  2.5227  1.3020  1.2418  1.2418  0.7855  0.7855  0.6879  0.6879  0.5749
  0.5749  0.3000  0.4706  0.4706  0.2916  0.2916  0.3781  0.3781  0.2926  0.2926
  0.2856  0.0843  0.0843  0.2194  0.1971  0.1971  0.1532  0.1018  0.1018  0.1158
  0.1158  0.1165  0.0507  0.0507  0.0029  0.0136  0.0155  0.0611  0.0399  0.0399
  0.0432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12358.84191856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.26704020
  PAW double counting   =     19823.42225354   -19495.49914100
  entropy T*S    EENTRO =        -0.14025327
  eigenvalues    EBANDS =     -2244.11763149
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.27107657 eV

  energy without entropy =     -194.13082330  energy(sigma->0) =     -194.22432548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0302
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0394: real time      3.0402
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1124: real time      3.1230

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.2230627E+01  (-0.5766776E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -27.1218044 magnetization 

 Broyden mixing:
  rms(total) = 0.66520E+01    rms(broyden)= 0.66518E+01
  rms(prec ) = 0.88851E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4433
  2.5177  2.5177  1.2483  1.2288  1.2288  0.7759  0.7759  0.6872  0.6872  0.5677
  0.5677  0.5783  0.2857  0.4710  0.4710  0.3371  0.3371  0.2919  0.2919  0.3145
  0.3145  0.2848  0.0932  0.0932  0.2083  0.2083  0.2159  0.1552  0.1430  0.0943
  0.0943  0.1171  0.1019  0.0025  0.0518  0.0518  0.0660  0.0098  0.0140  0.0380
  0.0380  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12360.18990436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32626244
  PAW double counting   =     19828.59316589   -19500.67394089
  entropy T*S    EENTRO =         0.22806582
  eigenvalues    EBANDS =     -2245.42392613
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.50170321 eV

  energy without entropy =     -196.72976903  energy(sigma->0) =     -196.57772515


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8859: real time      2.8863
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9578: real time      2.9704

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.1416900E+01  (-0.4577251E+00)
 number of electron     252.0000008 magnetization 
 augmentation part      -27.6191599 magnetization 

 Broyden mixing:
  rms(total) = 0.59947E+01    rms(broyden)= 0.59945E+01
  rms(prec ) = 0.79828E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4651
  2.6241  2.6241  1.4820  1.2141  1.2141  0.9259  0.9259  0.6897  0.6897  0.6247
  0.6247  0.5450  0.5450  0.5011  0.5011  0.2749  0.3490  0.3490  0.3432  0.3432
  0.3045  0.2640  0.2640  0.0781  0.0781  0.1810  0.1810  0.1878  0.1878  0.1550
  0.1025  0.1025  0.1186  0.0937  0.0032  0.0501  0.0501  0.0098  0.0134  0.0615
  0.0404  0.0404  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12363.34496953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37421509
  PAW double counting   =     19836.21270162   -19508.54954295
  entropy T*S    EENTRO =         0.22267930
  eigenvalues    EBANDS =     -2240.63846039
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.08480284 eV

  energy without entropy =     -195.30748214  energy(sigma->0) =     -195.15902928


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0282
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0473: real time      3.0478
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0728: real time      3.0813

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.7509829E+00  (-0.1231677E+01)
 number of electron     252.0000008 magnetization 
 augmentation part      -27.6191599 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.53431719
  -Hartree energ DENC   =    -12362.35235443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36503566
  PAW double counting   =     19835.67551718   -19508.50976528
  entropy T*S    EENTRO =         0.26532441
  eigenvalues    EBANDS =     -2241.91811735
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.83578579 eV

  energy without entropy =     -196.10111019  energy(sigma->0) =     -195.92422725


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.2158       2 -81.7703       3 -81.6939       4 -81.2841       5 -81.8148
       6 -81.6074       7 -81.7710       8 -81.7670       9 -82.4512      10 -81.3213
      11 -81.5292      12 -80.6518      13 -88.1027      14 -88.6106      15 -89.8111
      16 -87.8851      17 -88.6574      18 -89.7170      19 -88.0989      20 -88.4894
      21 -89.3121      22 -88.3728      23 -88.7998      24 -89.4246      25 -89.1245
      26 -88.8606      27 -88.8384      28 -89.1460      29 -88.7815      30 -88.6298
 
 
 
 E-fermi :   2.5476     XC(G=0):  -6.7946     alpha+bet : -7.7536

 Fermi energy:         2.5475660529

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7156      2.00000
      2     -32.6917      2.00000
      3     -32.5717      2.00000
      4     -32.4458      2.00000
      5     -32.4274      2.00000
      6     -32.4096      2.00000
      7     -32.3938      2.00000
      8     -32.1808      2.00000
      9     -32.1636      2.00000
     10     -32.0694      2.00000
     11     -31.9843      2.00000
     12     -31.3656      2.00000
     13     -16.1731      2.00000
     14     -16.1176      2.00000
     15     -15.8665      2.00000
     16     -15.8293      2.00000
     17     -15.7573      2.00000
     18     -15.7522      2.00000
     19     -15.7315      2.00000
     20     -15.6904      2.00000
     21     -15.6558      2.00000
     22     -15.6358      2.00000
     23     -15.6140      2.00000
     24     -15.5915      2.00000
     25     -15.5348      2.00000
     26     -15.4770      2.00000
     27     -15.4571      2.00000
     28     -15.4510      2.00000
     29     -15.4213      2.00000
     30     -15.3365      2.00000
     31     -15.2906      2.00000
     32     -15.2782      2.00000
     33     -15.2089      2.00000
     34     -15.1977      2.00000
     35     -15.1919      2.00000
     36     -15.1860      2.00000
     37     -15.1725      2.00000
     38     -15.1298      2.00000
     39     -15.1126      2.00000
     40     -15.0802      2.00000
     41     -15.0664      2.00000
     42     -14.9826      2.00000
     43     -14.9708      2.00000
     44     -14.9161      2.00000
     45     -14.8797      2.00000
     46     -14.5497      2.00000
     47     -14.4540      2.00000
     48     -14.0891      2.00000
     49     -10.5717      2.00000
     50     -10.4371      2.00000
     51     -10.1353      2.00000
     52     -10.1045      2.00000
     53      -9.9139      2.00000
     54      -9.8062      2.00000
     55      -9.6308      2.00000
     56      -9.5794      2.00000
     57      -9.5222      2.00000
     58      -9.3866      2.00000
     59      -9.3126      2.00000
     60      -9.2529      2.00000
     61      -9.1772      2.00000
     62      -9.0146      2.00000
     63      -8.9418      2.00000
     64      -8.7903      2.00000
     65      -8.6313      2.00000
     66      -8.5029      2.00000
     67      -2.5103      2.00000
     68      -2.3676      2.00000
     69      -2.2625      2.00000
     70      -2.2208      2.00000
     71      -1.8732      2.00000
     72      -1.8213      2.00000
     73      -1.7222      2.00000
     74      -1.6821      2.00000
     75      -1.6018      2.00000
     76      -1.5647      2.00000
     77      -1.5284      2.00000
     78      -1.4411      2.00000
     79      -1.2637      2.00000
     80      -1.2074      2.00000
     81      -1.1650      2.00000
     82      -1.1230      2.00000
     83      -1.0927      2.00000
     84      -0.9373      2.00000
     85      -0.8283      2.00000
     86      -0.7516      2.00000
     87      -0.7083      2.00000
     88      -0.7062      2.00000
     89      -0.6263      2.00000
     90      -0.5869      2.00000
     91      -0.5153      2.00000
     92      -0.4916      2.00000
     93      -0.4226      2.00000
     94      -0.3864      2.00000
     95      -0.3257      2.00000
     96      -0.2418      2.00000
     97      -0.2062      2.00000
     98      -0.1532      2.00000
     99      -0.1419      2.00000
    100      -0.0595      2.00000
    101       0.0611      2.00000
    102       0.1101      2.00000
    103       0.1374      2.00000
    104       0.1652      2.00000
    105       0.2872      2.00000
    106       0.3123      2.00000
    107       0.3642      2.00000
    108       0.4623      2.00000
    109       0.4687      2.00000
    110       0.4939      2.00000
    111       0.5672      2.00000
    112       0.6356      2.00000
    113       0.6775      2.00000
    114       0.7344      2.00000
    115       0.8424      2.00000
    116       0.9560      2.00000
    117       1.0048      2.00000
    118       1.0663      2.00000
    119       1.5321      2.00000
    120       1.6483      2.00000
    121       2.0448      2.00218
    122       2.0691      2.00369
    123       2.0934      2.00606
    124       2.1163      2.00935
    125       2.1231      2.01056
    126       2.5077      1.33033
    127       2.5534      0.95055
    128       2.5715      0.79908
    129       2.6660      0.16728
    130       2.6906      0.06998
    131       2.7100      0.01385
    132       2.7249     -0.01802
    133       2.7298     -0.02656
    134       2.7469     -0.04954
    135       2.7538     -0.05612
    136       2.7669     -0.06494
    137       2.7712     -0.06687
    138       2.7757     -0.06847
    139       2.7831     -0.07018
    140       2.7990     -0.07061
    141       2.8048     -0.06985
    142       2.8167     -0.06712
    143       2.8211     -0.06578
    144       2.8361     -0.06024
    145       2.8396     -0.05877
    146       2.8482     -0.05503
    147       2.8607     -0.04931
    148       2.8718     -0.04419
    149       2.8873     -0.03721
    150       2.8982     -0.03260
    151       2.9164     -0.02559
    152       2.9289     -0.02135

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7156      2.00000
      2     -32.6912      2.00000
      3     -32.5705      2.00000
      4     -32.4465      2.00000
      5     -32.4275      2.00000
      6     -32.4096      2.00000
      7     -32.3950      2.00000
      8     -32.1808      2.00000
      9     -32.1636      2.00000
     10     -32.0696      2.00000
     11     -31.9845      2.00000
     12     -31.3658      2.00000
     13     -16.1603      2.00000
     14     -16.0856      2.00000
     15     -15.8623      2.00000
     16     -15.8358      2.00000
     17     -15.7667      2.00000
     18     -15.7371      2.00000
     19     -15.7203      2.00000
     20     -15.6919      2.00000
     21     -15.6502      2.00000
     22     -15.6242      2.00000
     23     -15.6072      2.00000
     24     -15.5870      2.00000
     25     -15.5302      2.00000
     26     -15.4809      2.00000
     27     -15.4595      2.00000
     28     -15.4544      2.00000
     29     -15.4230      2.00000
     30     -15.3447      2.00000
     31     -15.3219      2.00000
     32     -15.2894      2.00000
     33     -15.2441      2.00000
     34     -15.2169      2.00000
     35     -15.1989      2.00000
     36     -15.1823      2.00000
     37     -15.1497      2.00000
     38     -15.1305      2.00000
     39     -15.1081      2.00000
     40     -15.0799      2.00000
     41     -15.0648      2.00000
     42     -14.9817      2.00000
     43     -14.9607      2.00000
     44     -14.9203      2.00000
     45     -14.8906      2.00000
     46     -14.5625      2.00000
     47     -14.4646      2.00000
     48     -14.0906      2.00000
     49     -10.5200      2.00000
     50     -10.4230      2.00000
     51     -10.1167      2.00000
     52     -10.0910      2.00000
     53      -9.9089      2.00000
     54      -9.8161      2.00000
     55      -9.6421      2.00000
     56      -9.5723      2.00000
     57      -9.5323      2.00000
     58      -9.3770      2.00000
     59      -9.3046      2.00000
     60      -9.2208      2.00000
     61      -9.1896      2.00000
     62      -9.0409      2.00000
     63      -8.9533      2.00000
     64      -8.8165      2.00000
     65      -8.6436      2.00000
     66      -8.5077      2.00000
     67      -2.5504      2.00000
     68      -2.4004      2.00000
     69      -2.2021      2.00000
     70      -2.1670      2.00000
     71      -1.9004      2.00000
     72      -1.8744      2.00000
     73      -1.7733      2.00000
     74      -1.6573      2.00000
     75      -1.6174      2.00000
     76      -1.5701      2.00000
     77      -1.5202      2.00000
     78      -1.4580      2.00000
     79      -1.3391      2.00000
     80      -1.2883      2.00000
     81      -1.1823      2.00000
     82      -1.1418      2.00000
     83      -1.1169      2.00000
     84      -0.9967      2.00000
     85      -0.8762      2.00000
     86      -0.8149      2.00000
     87      -0.7337      2.00000
     88      -0.6935      2.00000
     89      -0.6305      2.00000
     90      -0.6036      2.00000
     91      -0.5646      2.00000
     92      -0.4573      2.00000
     93      -0.4263      2.00000
     94      -0.3792      2.00000
     95      -0.2912      2.00000
     96      -0.2498      2.00000
     97      -0.1963      2.00000
     98      -0.1150      2.00000
     99      -0.0693      2.00000
    100      -0.0048      2.00000
    101       0.0267      2.00000
    102       0.0823      2.00000
    103       0.1629      2.00000
    104       0.2145      2.00000
    105       0.3099      2.00000
    106       0.3509      2.00000
    107       0.3799      2.00000
    108       0.4075      2.00000
    109       0.4690      2.00000
    110       0.5495      2.00000
    111       0.6104      2.00000
    112       0.6854      2.00000
    113       0.7367      2.00000
    114       0.7702      2.00000
    115       0.8592      2.00000
    116       0.9817      2.00000
    117       1.0333      2.00000
    118       1.0847      2.00000
    119       1.5047      2.00000
    120       1.6185      2.00000
    121       2.0445      2.00216
    122       2.0819      2.00482
    123       2.1056      2.00767
    124       2.1284      2.01160
    125       2.2577      2.05969
    126       2.5031      1.36646
    127       2.5592      0.90169
    128       2.6188      0.43735
    129       2.6594      0.19842
    130       2.6854      0.08778
    131       2.7001      0.04022
    132       2.7134      0.00581
    133       2.7317     -0.02969
    134       2.7470     -0.04968
    135       2.7562     -0.05811
    136       2.7659     -0.06443
    137       2.7756     -0.06845
    138       2.7791     -0.06941
    139       2.7860     -0.07058
    140       2.7985     -0.07065
    141       2.8061     -0.06962
    142       2.8143     -0.06778
    143       2.8211     -0.06577
    144       2.8287     -0.06311
    145       2.8432     -0.05721
    146       2.8553     -0.05180
    147       2.8631     -0.04821
    148       2.8725     -0.04384
    149       2.8755     -0.04250
    150       2.8829     -0.03917
    151       2.8979     -0.03273
    152       2.9315     -0.02054

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7155      2.00000
      2     -32.6907      2.00000
      3     -32.5692      2.00000
      4     -32.4472      2.00000
      5     -32.4274      2.00000
      6     -32.4096      2.00000
      7     -32.3962      2.00000
      8     -32.1807      2.00000
      9     -32.1634      2.00000
     10     -32.0697      2.00000
     11     -31.9845      2.00000
     12     -31.3658      2.00000
     13     -16.1456      2.00000
     14     -16.0548      2.00000
     15     -15.8586      2.00000
     16     -15.8341      2.00000
     17     -15.7757      2.00000
     18     -15.7400      2.00000
     19     -15.6870      2.00000
     20     -15.6764      2.00000
     21     -15.6518      2.00000
     22     -15.6334      2.00000
     23     -15.6054      2.00000
     24     -15.5718      2.00000
     25     -15.5244      2.00000
     26     -15.4891      2.00000
     27     -15.4768      2.00000
     28     -15.4374      2.00000
     29     -15.4169      2.00000
     30     -15.3708      2.00000
     31     -15.3332      2.00000
     32     -15.3266      2.00000
     33     -15.2801      2.00000
     34     -15.2219      2.00000
     35     -15.2019      2.00000
     36     -15.1803      2.00000
     37     -15.1391      2.00000
     38     -15.1295      2.00000
     39     -15.1024      2.00000
     40     -15.0836      2.00000
     41     -15.0562      2.00000
     42     -14.9810      2.00000
     43     -14.9556      2.00000
     44     -14.9250      2.00000
     45     -14.8980      2.00000
     46     -14.5761      2.00000
     47     -14.4746      2.00000
     48     -14.0921      2.00000
     49     -10.4687      2.00000
     50     -10.4121      2.00000
     51     -10.0982      2.00000
     52     -10.0788      2.00000
     53      -9.8594      2.00000
     54      -9.8410      2.00000
     55      -9.6633      2.00000
     56      -9.5672      2.00000
     57      -9.5411      2.00000
     58      -9.3690      2.00000
     59      -9.3049      2.00000
     60      -9.2465      2.00000
     61      -9.1614      2.00000
     62      -9.0650      2.00000
     63      -8.9591      2.00000
     64      -8.8358      2.00000
     65      -8.6568      2.00000
     66      -8.5136      2.00000
     67      -2.5714      2.00000
     68      -2.4409      2.00000
     69      -2.1105      2.00000
     70      -2.0721      2.00000
     71      -1.9918      2.00000
     72      -1.9722      2.00000
     73      -1.7408      2.00000
     74      -1.6984      2.00000
     75      -1.6432      2.00000
     76      -1.6082      2.00000
     77      -1.4903      2.00000
     78      -1.4725      2.00000
     79      -1.4020      2.00000
     80      -1.3799      2.00000
     81      -1.2442      2.00000
     82      -1.1972      2.00000
     83      -1.0120      2.00000
     84      -0.9802      2.00000
     85      -0.8536      2.00000
     86      -0.8400      2.00000
     87      -0.8179      2.00000
     88      -0.8002      2.00000
     89      -0.6548      2.00000
     90      -0.6175      2.00000
     91      -0.5502      2.00000
     92      -0.4940      2.00000
     93      -0.4710      2.00000
     94      -0.3530      2.00000
     95      -0.2644      2.00000
     96      -0.2254      2.00000
     97      -0.1591      2.00000
     98      -0.0778      2.00000
     99      -0.0576      2.00000
    100      -0.0162      2.00000
    101       0.0452      2.00000
    102       0.1186      2.00000
    103       0.1920      2.00000
    104       0.3005      2.00000
    105       0.3272      2.00000
    106       0.3563      2.00000
    107       0.4129      2.00000
    108       0.4429      2.00000
    109       0.5326      2.00000
    110       0.5525      2.00000
    111       0.5973      2.00000
    112       0.6493      2.00000
    113       0.7453      2.00000
    114       0.8023      2.00000
    115       0.8966      2.00000
    116       0.9909      2.00000
    117       1.0829      2.00000
    118       1.1237      2.00000
    119       1.5008      2.00000
    120       1.5885      2.00000
    121       2.0183      2.00118
    122       2.0701      2.00378
    123       2.1040      2.00743
    124       2.1335      2.01265
    125       2.4909      1.45900
    126       2.5052      1.35007
    127       2.5771      0.75301
    128       2.6047      0.53734
    129       2.6389      0.30935
    130       2.6645      0.17374
    131       2.6825      0.09848
    132       2.7050      0.02673
    133       2.7302     -0.02718
    134       2.7363     -0.03644
    135       2.7598     -0.06073
    136       2.7684     -0.06568
    137       2.7721     -0.06726
    138       2.7753     -0.06836
    139       2.7837     -0.07027
    140       2.7933     -0.07091
    141       2.8060     -0.06964
    142       2.8160     -0.06730
    143       2.8196     -0.06625
    144       2.8360     -0.06028
    145       2.8458     -0.05609
    146       2.8570     -0.05100
    147       2.8649     -0.04739
    148       2.8822     -0.03948
    149       2.8851     -0.03818
    150       2.8972     -0.03299
    151       2.9240     -0.02295
    152       2.9602     -0.01297

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7156      2.00000
      2     -32.6917      2.00000
      3     -32.5717      2.00000
      4     -32.4458      2.00000
      5     -32.4274      2.00000
      6     -32.4096      2.00000
      7     -32.3938      2.00000
      8     -32.1808      2.00000
      9     -32.1636      2.00000
     10     -32.0694      2.00000
     11     -31.9843      2.00000
     12     -31.3656      2.00000
     13     -16.1731      2.00000
     14     -16.1174      2.00000
     15     -15.8653      2.00000
     16     -15.8187      2.00000
     17     -15.7684      2.00000
     18     -15.7513      2.00000
     19     -15.7279      2.00000
     20     -15.7055      2.00000
     21     -15.6563      2.00000
     22     -15.6298      2.00000
     23     -15.6206      2.00000
     24     -15.5779      2.00000
     25     -15.5381      2.00000
     26     -15.4813      2.00000
     27     -15.4628      2.00000
     28     -15.4451      2.00000
     29     -15.4245      2.00000
     30     -15.3273      2.00000
     31     -15.2929      2.00000
     32     -15.2796      2.00000
     33     -15.2030      2.00000
     34     -15.1986      2.00000
     35     -15.1909      2.00000
     36     -15.1825      2.00000
     37     -15.1715      2.00000
     38     -15.1348      2.00000
     39     -15.1175      2.00000
     40     -15.0797      2.00000
     41     -15.0629      2.00000
     42     -14.9855      2.00000
     43     -14.9691      2.00000
     44     -14.9166      2.00000
     45     -14.8795      2.00000
     46     -14.5505      2.00000
     47     -14.4542      2.00000
     48     -14.0896      2.00000
     49     -10.5518      2.00000
     50     -10.4530      2.00000
     51     -10.1360      2.00000
     52     -10.1130      2.00000
     53      -9.9211      2.00000
     54      -9.8005      2.00000
     55      -9.6357      2.00000
     56      -9.5864      2.00000
     57      -9.5048      2.00000
     58      -9.4040      2.00000
     59      -9.3037      2.00000
     60      -9.2084      2.00000
     61      -9.1917      2.00000
     62      -9.0295      2.00000
     63      -8.9431      2.00000
     64      -8.7961      2.00000
     65      -8.6307      2.00000
     66      -8.5021      2.00000
     67      -2.5093      2.00000
     68      -2.3691      2.00000
     69      -2.2587      2.00000
     70      -2.2178      2.00000
     71      -1.9066      2.00000
     72      -1.7891      2.00000
     73      -1.7443      2.00000
     74      -1.7137      2.00000
     75      -1.6217      2.00000
     76      -1.5038      2.00000
     77      -1.4213      2.00000
     78      -1.3966      2.00000
     79      -1.3317      2.00000
     80      -1.2516      2.00000
     81      -1.1588      2.00000
     82      -1.1181      2.00000
     83      -1.0972      2.00000
     84      -0.9367      2.00000
     85      -0.8499      2.00000
     86      -0.8371      2.00000
     87      -0.7832      2.00000
     88      -0.6985      2.00000
     89      -0.6357      2.00000
     90      -0.5981      2.00000
     91      -0.5095      2.00000
     92      -0.4632      2.00000
     93      -0.3949      2.00000
     94      -0.3175      2.00000
     95      -0.2691      2.00000
     96      -0.2504      2.00000
     97      -0.2085      2.00000
     98      -0.1816      2.00000
     99      -0.1045      2.00000
    100      -0.0611      2.00000
    101       0.0410      2.00000
    102       0.0939      2.00000
    103       0.1552      2.00000
    104       0.1835      2.00000
    105       0.2681      2.00000
    106       0.3387      2.00000
    107       0.3752      2.00000
    108       0.3869      2.00000
    109       0.4972      2.00000
    110       0.5208      2.00000
    111       0.5636      2.00000
    112       0.6400      2.00000
    113       0.6756      2.00000
    114       0.7166      2.00000
    115       0.8766      2.00000
    116       0.8959      2.00000
    117       1.0328      2.00000
    118       1.0674      2.00000
    119       1.5351      2.00000
    120       1.6194      2.00000
    121       2.0491      2.00240
    122       2.0794      2.00457
    123       2.0943      2.00617
    124       2.1122      2.00867
    125       2.1232      2.01058
    126       2.5088      1.32107
    127       2.5603      0.89289
    128       2.5766      0.75690
    129       2.6640      0.17637
    130       2.6874      0.08080
    131       2.7033      0.03117
    132       2.7247     -0.01769
    133       2.7346     -0.03398
    134       2.7449     -0.04736
    135       2.7570     -0.05871
    136       2.7613     -0.06170
    137       2.7708     -0.06673
    138       2.7762     -0.06862
    139       2.7823     -0.07005
    140       2.7946     -0.07088
    141       2.7991     -0.07060
    142       2.8174     -0.06692
    143       2.8259     -0.06415
    144       2.8357     -0.06038
    145       2.8389     -0.05906
    146       2.8574     -0.05081
    147       2.8590     -0.05009
    148       2.8752     -0.04263
    149       2.8835     -0.03889
    150       2.9000     -0.03185
    151       2.9084     -0.02856
    152       2.9246     -0.02277

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7156      2.00000
      2     -32.6912      2.00000
      3     -32.5705      2.00000
      4     -32.4465      2.00000
      5     -32.4274      2.00000
      6     -32.4096      2.00000
      7     -32.3950      2.00000
      8     -32.1808      2.00000
      9     -32.1636      2.00000
     10     -32.0696      2.00000
     11     -31.9844      2.00000
     12     -31.3657      2.00000
     13     -16.1603      2.00000
     14     -16.0851      2.00000
     15     -15.8635      2.00000
     16     -15.8266      2.00000
     17     -15.7755      2.00000
     18     -15.7316      2.00000
     19     -15.7180      2.00000
     20     -15.7061      2.00000
     21     -15.6500      2.00000
     22     -15.6177      2.00000
     23     -15.6128      2.00000
     24     -15.5767      2.00000
     25     -15.5343      2.00000
     26     -15.4881      2.00000
     27     -15.4613      2.00000
     28     -15.4547      2.00000
     29     -15.4205      2.00000
     30     -15.3434      2.00000
     31     -15.3218      2.00000
     32     -15.2877      2.00000
     33     -15.2428      2.00000
     34     -15.2096      2.00000
     35     -15.1986      2.00000
     36     -15.1795      2.00000
     37     -15.1490      2.00000
     38     -15.1316      2.00000
     39     -15.1176      2.00000
     40     -15.0813      2.00000
     41     -15.0599      2.00000
     42     -14.9830      2.00000
     43     -14.9600      2.00000
     44     -14.9219      2.00000
     45     -14.8896      2.00000
     46     -14.5631      2.00000
     47     -14.4648      2.00000
     48     -14.0910      2.00000
     49     -10.5099      2.00000
     50     -10.4304      2.00000
     51     -10.1141      2.00000
     52     -10.0953      2.00000
     53      -9.9085      2.00000
     54      -9.8264      2.00000
     55      -9.6418      2.00000
     56      -9.5816      2.00000
     57      -9.5165      2.00000
     58      -9.3925      2.00000
     59      -9.2706      2.00000
     60      -9.2210      2.00000
     61      -9.1987      2.00000
     62      -9.0426      2.00000
     63      -8.9551      2.00000
     64      -8.8189      2.00000
     65      -8.6446      2.00000
     66      -8.5082      2.00000
     67      -2.5485      2.00000
     68      -2.4062      2.00000
     69      -2.2011      2.00000
     70      -2.1484      2.00000
     71      -1.9226      2.00000
     72      -1.8896      2.00000
     73      -1.7750      2.00000
     74      -1.7160      2.00000
     75      -1.6413      2.00000
     76      -1.5211      2.00000
     77      -1.4173      2.00000
     78      -1.3713      2.00000
     79      -1.3186      2.00000
     80      -1.2552      2.00000
     81      -1.2364      2.00000
     82      -1.2260      2.00000
     83      -1.0853      2.00000
     84      -1.0653      2.00000
     85      -0.8811      2.00000
     86      -0.8192      2.00000
     87      -0.7757      2.00000
     88      -0.7556      2.00000
     89      -0.6813      2.00000
     90      -0.5785      2.00000
     91      -0.5166      2.00000
     92      -0.4577      2.00000
     93      -0.4369      2.00000
     94      -0.3633      2.00000
     95      -0.2924      2.00000
     96      -0.2345      2.00000
     97      -0.2018      2.00000
     98      -0.1228      2.00000
     99      -0.0595      2.00000
    100       0.0362      2.00000
    101       0.0690      2.00000
    102       0.1418      2.00000
    103       0.2103      2.00000
    104       0.2562      2.00000
    105       0.2936      2.00000
    106       0.3154      2.00000
    107       0.3862      2.00000
    108       0.3976      2.00000
    109       0.4770      2.00000
    110       0.4943      2.00000
    111       0.5657      2.00000
    112       0.6309      2.00000
    113       0.7157      2.00000
    114       0.8063      2.00000
    115       0.8531      2.00000
    116       0.9713      2.00000
    117       1.0439      2.00000
    118       1.0980      2.00000
    119       1.5188      2.00000
    120       1.6128      2.00000
    121       2.0432      2.00210
    122       2.0801      2.00465
    123       2.1045      2.00750
    124       2.1294      2.01178
    125       2.2632      2.06188
    126       2.5029      1.36798
    127       2.5552      0.93541
    128       2.6279      0.37719
    129       2.6550      0.22015
    130       2.6830      0.09676
    131       2.7018      0.03544
    132       2.7184     -0.00526
    133       2.7309     -0.02839
    134       2.7486     -0.05130
    135       2.7581     -0.05950
    136       2.7631     -0.06283
    137       2.7669     -0.06496
    138       2.7809     -0.06980
    139       2.7883     -0.07078
    140       2.7929     -0.07091
    141       2.8069     -0.06948
    142       2.8128     -0.06815
    143       2.8227     -0.06526
    144       2.8280     -0.06339
    145       2.8451     -0.05638
    146       2.8546     -0.05211
    147       2.8623     -0.04858
    148       2.8723     -0.04393
    149       2.8819     -0.03958
    150       2.8953     -0.03377
    151       2.9055     -0.02966
    152       2.9356     -0.01930

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7155      2.00000
      2     -32.6907      2.00000
      3     -32.5692      2.00000
      4     -32.4472      2.00000
      5     -32.4274      2.00000
      6     -32.4096      2.00000
      7     -32.3961      2.00000
      8     -32.1807      2.00000
      9     -32.1634      2.00000
     10     -32.0697      2.00000
     11     -31.9845      2.00000
     12     -31.3658      2.00000
     13     -16.1456      2.00000
     14     -16.0540      2.00000
     15     -15.8596      2.00000
     16     -15.8279      2.00000
     17     -15.7899      2.00000
     18     -15.7244      2.00000
     19     -15.6921      2.00000
     20     -15.6798      2.00000
     21     -15.6456      2.00000
     22     -15.6345      2.00000
     23     -15.6134      2.00000
     24     -15.5653      2.00000
     25     -15.5276      2.00000
     26     -15.4963      2.00000
     27     -15.4744      2.00000
     28     -15.4408      2.00000
     29     -15.4141      2.00000
     30     -15.3725      2.00000
     31     -15.3310      2.00000
     32     -15.3264      2.00000
     33     -15.2794      2.00000
     34     -15.2115      2.00000
     35     -15.2021      2.00000
     36     -15.1767      2.00000
     37     -15.1380      2.00000
     38     -15.1268      2.00000
     39     -15.1151      2.00000
     40     -15.0867      2.00000
     41     -15.0518      2.00000
     42     -14.9816      2.00000
     43     -14.9566      2.00000
     44     -14.9249      2.00000
     45     -14.8973      2.00000
     46     -14.5766      2.00000
     47     -14.4748      2.00000
     48     -14.0924      2.00000
     49     -10.4686      2.00000
     50     -10.4118      2.00000
     51     -10.0988      2.00000
     52     -10.0775      2.00000
     53      -9.8567      2.00000
     54      -9.8390      2.00000
     55      -9.6689      2.00000
     56      -9.5668      2.00000
     57      -9.5505      2.00000
     58      -9.3751      2.00000
     59      -9.2922      2.00000
     60      -9.2352      2.00000
     61      -9.1639      2.00000
     62      -9.0689      2.00000
     63      -8.9609      2.00000
     64      -8.8349      2.00000
     65      -8.6581      2.00000
     66      -8.5141      2.00000
     67      -2.5724      2.00000
     68      -2.4426      2.00000
     69      -2.1159      2.00000
     70      -2.0560      2.00000
     71      -2.0024      2.00000
     72      -1.9599      2.00000
     73      -1.7724      2.00000
     74      -1.7328      2.00000
     75      -1.6835      2.00000
     76      -1.6194      2.00000
     77      -1.4125      2.00000
     78      -1.3888      2.00000
     79      -1.3748      2.00000
     80      -1.3331      2.00000
     81      -1.2336      2.00000
     82      -1.2112      2.00000
     83      -1.0533      2.00000
     84      -1.0033      2.00000
     85      -0.9339      2.00000
     86      -0.9061      2.00000
     87      -0.7702      2.00000
     88      -0.7683      2.00000
     89      -0.6793      2.00000
     90      -0.6357      2.00000
     91      -0.5637      2.00000
     92      -0.4711      2.00000
     93      -0.4275      2.00000
     94      -0.4108      2.00000
     95      -0.3013      2.00000
     96      -0.2783      2.00000
     97      -0.1074      2.00000
     98      -0.0832      2.00000
     99       0.0018      2.00000
    100       0.0291      2.00000
    101       0.0536      2.00000
    102       0.1210      2.00000
    103       0.2016      2.00000
    104       0.2904      2.00000
    105       0.3671      2.00000
    106       0.3910      2.00000
    107       0.4209      2.00000
    108       0.4639      2.00000
    109       0.4737      2.00000
    110       0.5449      2.00000
    111       0.6059      2.00000
    112       0.6609      2.00000
    113       0.7280      2.00000
    114       0.7535      2.00000
    115       0.8995      2.00000
    116       0.9826      2.00000
    117       1.0681      2.00000
    118       1.1225      2.00000
    119       1.5039      2.00000
    120       1.5879      2.00000
    121       2.0160      2.00111
    122       2.0708      2.00383
    123       2.1029      2.00728
    124       2.1341      2.01279
    125       2.4931      1.44285
    126       2.5105      1.30784
    127       2.5833      0.70250
    128       2.5940      0.61860
    129       2.6418      0.29209
    130       2.6637      0.17768
    131       2.6895      0.07361
    132       2.7030      0.03207
    133       2.7317     -0.02960
    134       2.7447     -0.04712
    135       2.7502     -0.05287
    136       2.7619     -0.06208
    137       2.7716     -0.06704
    138       2.7765     -0.06873
    139       2.7837     -0.07028
    140       2.7979     -0.07070
    141       2.8058     -0.06967
    142       2.8130     -0.06810
    143       2.8216     -0.06561
    144       2.8319     -0.06192
    145       2.8456     -0.05615
    146       2.8594     -0.04993
    147       2.8613     -0.04903
    148       2.8798     -0.04054
    149       2.8826     -0.03926
    150       2.9028     -0.03074
    151       2.9217     -0.02373
    152       2.9329     -0.02011


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.297 -18.141   0.027  -0.110   0.031  -0.016   0.066  -0.018
-18.141   9.294  -0.014   0.053  -0.015   0.010  -0.041   0.012
  0.027  -0.014  13.303   0.005   0.003  -6.375  -0.006  -0.006
 -0.110   0.053   0.005  13.294   0.001  -0.006  -6.354  -0.003
  0.031  -0.015   0.003   0.001  13.289  -0.006  -0.003  -6.356
 -0.016   0.010  -6.375  -0.006  -0.006  14.296   0.007   0.011
  0.066  -0.041  -0.006  -6.354  -0.003   0.007  14.276   0.002
 -0.018   0.012  -0.006  -0.003  -6.356   0.011   0.002  14.274
  0.005   0.000   0.011  -0.001   0.008  -0.004  -0.000  -0.005
  0.004  -0.001  -0.034   0.010  -0.001   0.015  -0.005  -0.000
 -0.000   0.000  -0.004  -0.041  -0.007   0.002   0.017   0.003
  0.000  -0.000  -0.001   0.009  -0.035  -0.000  -0.004   0.015
 -0.005   0.001  -0.008  -0.000   0.010   0.004   0.000  -0.004
 -0.011  -0.001  -0.021   0.002  -0.017   0.009  -0.000   0.009
 -0.009   0.001   0.065  -0.019   0.002  -0.033   0.010  -0.000
  0.002  -0.001   0.008   0.078   0.013  -0.005  -0.037  -0.006
 -0.001   0.001   0.002  -0.017   0.066  -0.000   0.008  -0.033
  0.012  -0.002   0.016   0.001  -0.019  -0.008  -0.000   0.010
  0.002  -0.000  -0.004   0.001  -0.000   0.004  -0.000  -0.007
  0.002   0.000   0.004   0.003   0.002  -0.000  -0.008  -0.003
 -0.000  -0.000  -0.012  -0.000   0.003   0.004  -0.002   0.000
  0.004  -0.001  -0.001  -0.010  -0.003   0.002   0.002   0.000
 -0.001   0.001   0.003   0.007  -0.009   0.000  -0.002   0.002
  0.000   0.000   0.000  -0.000   0.005   0.002   0.001  -0.001
  0.003  -0.001   0.002   0.001   0.001   0.006  -0.000   0.000
  0.002  -0.000  -0.005   0.001   0.000   0.004  -0.000  -0.007
  0.002   0.000   0.003   0.004   0.002  -0.000  -0.008  -0.003
 -0.000  -0.000  -0.012  -0.000   0.003   0.004  -0.002   0.000
  0.004  -0.001  -0.001  -0.010  -0.003   0.002   0.002   0.000
 -0.001   0.001   0.003   0.006  -0.009   0.000  -0.002   0.002
  0.000   0.000   0.000  -0.001   0.005   0.002   0.001  -0.001
  0.003  -0.001   0.002   0.001   0.000   0.006  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.996  -0.008   0.001  -0.007   0.003  -0.001  -0.005   0.001   0.010   0.003   0.013  -0.007   0.001   0.005   0.002   0.001
 -0.008   0.554  -0.020  -0.131   0.027   0.005   0.023  -0.003  -0.042   0.016  -0.064   0.086  -0.022  -0.007   0.001  -0.009
  0.001  -0.020   2.019  -0.003  -0.008  -0.001   0.002   0.006   0.005  -0.070   0.018  -0.033   0.034  -0.002  -0.006   0.003
 -0.007  -0.131  -0.003   2.004   0.003   0.002   0.010  -0.003  -0.033  -0.006  -0.081  -0.011  -0.002  -0.004  -0.002  -0.006
  0.003   0.027  -0.008   0.003   2.019   0.006  -0.003  -0.000  -0.005  -0.034  -0.036  -0.077   0.037  -0.002  -0.004  -0.003
 -0.001   0.005  -0.001   0.002   0.006   0.006  -0.000  -0.001  -0.001   0.016  -0.005   0.011  -0.009  -0.000   0.003  -0.001
 -0.005   0.023   0.002   0.010  -0.003  -0.000   0.004   0.001   0.012   0.001   0.019   0.007   0.001   0.002  -0.000   0.003
  0.001  -0.003   0.006  -0.003  -0.000  -0.001   0.001   0.006   0.001   0.012   0.012   0.020  -0.009   0.000   0.002   0.002
  0.010  -0.042   0.005  -0.033  -0.005  -0.001   0.012   0.001   0.325  -0.010   0.126   0.055   0.052   0.050  -0.001   0.021
  0.003   0.016  -0.070  -0.006  -0.034   0.016   0.001   0.012  -0.010   0.294  -0.008   0.095   0.040  -0.001   0.045  -0.001
  0.013  -0.064   0.018  -0.081  -0.036  -0.005   0.019   0.012   0.126  -0.008   0.326   0.042   0.030   0.022  -0.001   0.047
 -0.007   0.086  -0.033  -0.011  -0.077   0.011   0.007   0.020   0.055   0.095   0.042   0.329   0.060   0.008   0.017   0.007
  0.001  -0.022   0.034  -0.002   0.037  -0.009   0.001  -0.009   0.052   0.040   0.030   0.060   0.466   0.007   0.008   0.004
  0.005  -0.007  -0.002  -0.004  -0.002  -0.000   0.002   0.000   0.050  -0.001   0.022   0.008   0.007   0.008  -0.000   0.004
  0.002   0.001  -0.006  -0.002  -0.004   0.003  -0.000   0.002  -0.001   0.045  -0.001   0.017   0.008  -0.000   0.007  -0.000
  0.001  -0.009   0.003  -0.006  -0.003  -0.001   0.003   0.002   0.021  -0.001   0.047   0.007   0.004   0.004  -0.000   0.007
 -0.000   0.014  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.008   0.017   0.007   0.050   0.011   0.001   0.003   0.001
 -0.002  -0.003   0.006   0.000   0.004  -0.001   0.000  -0.001   0.008   0.007   0.004   0.011   0.066   0.001   0.001   0.001
 -0.015   0.050  -0.028   0.027  -0.061   0.010  -0.015   0.006  -0.141  -0.040  -0.162  -0.156  -0.315  -0.022  -0.008  -0.023
  0.038  -0.380   0.009  -0.001   0.002   0.006  -0.031  -0.014  -0.299  -0.009  -0.169  -0.119   0.002  -0.049  -0.001  -0.026
 -0.014   0.098  -0.165  -0.028   0.082   0.026   0.002  -0.041  -0.022  -0.324  -0.029  -0.245  -0.232  -0.002  -0.056  -0.004
  0.002   0.046   0.019  -0.168  -0.030  -0.003   0.015   0.006   0.137   0.029  -0.131  -0.008   0.013   0.021   0.002  -0.020
  0.020  -0.289   0.083   0.065  -0.139  -0.041  -0.019   0.011  -0.084  -0.243  -0.038  -0.406  -0.281  -0.013  -0.041  -0.009
  0.001  -0.081   0.052  -0.007   0.082  -0.019  -0.006  -0.028  -0.002  -0.156  -0.023  -0.239  -0.189  -0.001  -0.027  -0.004
 -0.020   0.031   0.136   0.033  -0.010  -0.039  -0.015  -0.003  -0.103   0.139  -0.137  -0.009   0.448  -0.020   0.025  -0.021
  0.016  -0.061   0.037  -0.033   0.065  -0.013   0.018  -0.007   0.165   0.041   0.189   0.177   0.374   0.026   0.009   0.027
 -0.042   0.422  -0.007  -0.006  -0.009  -0.007   0.034   0.017   0.337   0.010   0.194   0.138  -0.003   0.054   0.001   0.030
  0.015  -0.118   0.189   0.029  -0.099  -0.032  -0.002   0.047   0.029   0.360   0.037   0.274   0.272   0.003   0.062   0.005
 -0.002  -0.046  -0.021   0.184   0.036   0.003  -0.017  -0.007  -0.160  -0.038   0.153   0.007  -0.013  -0.024  -0.003   0.023
 -0.022   0.329  -0.099  -0.073   0.155   0.046   0.021  -0.015   0.099   0.270   0.029   0.454   0.320   0.015   0.045   0.009
 -0.002   0.094  -0.061   0.006  -0.096   0.022   0.006   0.032   0.001   0.174   0.026   0.271   0.204   0.001   0.030   0.004
  0.020  -0.032  -0.158  -0.039   0.006   0.046   0.017   0.005   0.111  -0.153   0.152   0.019  -0.542   0.022  -0.028   0.024


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0442: real time      0.0442
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7627: real time      0.7628
    STRESS:  cpu time      1.0843: real time      1.0844
    FORCOR:  cpu time      0.0204: real time      0.0204
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5642.53338  5798.87677-15902.99014    25.58822   -16.66464    22.84382
  Hartree 11210.64516 11262.78782 -8980.63247   -71.97767    -5.53886    16.27277
  E(xc)   -1035.59572 -1035.14089 -1037.21036    -0.39326     0.15381     0.05823
  Local  -21474.22230-21908.30446 20378.93209    66.86709    20.37884   -36.87708
  n-local  2633.97340  2653.06498  2518.02979    27.17437   -17.38452     1.52417
  augment  -519.58455  -516.72024  -543.29346     5.43757    -3.04161    -0.86786
  Kinetic  3917.83134  3918.47104  3880.40163     4.67003    -2.65139    -3.91822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     889.29135   686.74568   826.94773    57.36635   -24.74838    -0.96418
  in kB    1135.67147   877.01007  1056.05540    73.25983   -31.60497    -1.23131
  external pressure =     1022.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.655E+02 0.531E+02 0.690E+03   0.428E+02 0.430E+02 -.657E+03   0.166E+01 -.199E+01 -.437E+01   0.199E+02 -.926E+02 -.278E+02
   -.102E+03 0.870E+02 -.685E+03   0.719E+02 0.748E+01 0.652E+03   0.320E+01 -.484E+01 0.490E+01   0.264E+02 -.897E+02 0.275E+02
   0.768E+02 0.126E+03 0.737E+01   -.589E+02 0.137E+02 -.331E+01   -.334E+01 -.360E+01 0.452E-01   -.145E+02 -.135E+03 -.491E+01
   -.349E+02 -.695E+02 0.670E+03   0.452E+02 -.362E+02 -.650E+03   0.167E+01 0.223E+01 -.424E+01   -.126E+02 0.102E+03 -.146E+02
   -.728E+02 -.139E+03 -.662E+03   0.846E+02 0.297E+02 0.645E+03   0.350E+01 0.696E+01 0.397E+01   -.149E+02 0.103E+03 0.135E+02
   0.547E+02 -.906E+02 -.411E+01   -.611E+02 0.224E+02 0.934E+01   -.370E+01 0.476E+01 0.514E+00   0.982E+01 0.646E+02 -.638E+01
   0.112E+02 0.149E+02 0.681E+03   -.146E+02 0.508E+01 -.678E+03   0.273E+00 0.285E+01 -.654E+01   0.325E+01 -.235E+02 0.506E+01
   0.426E+01 0.211E+02 -.663E+03   -.489E+01 0.302E+00 0.668E+03   -.388E+00 0.262E+01 0.785E+01   0.125E+01 -.243E+02 -.127E+02
   0.127E+02 -.220E+02 -.227E+01   -.153E+02 0.229E+02 0.117E+02   -.107E+01 0.279E+01 0.929E+00   0.207E+01 -.107E+01 -.792E+01
   0.181E+02 0.377E+02 0.666E+03   -.171E+02 -.299E+02 -.667E+03   -.358E+00 -.254E+01 -.498E+01   -.372E+00 -.439E+01 0.827E+01
   0.298E+02 0.603E+02 -.637E+03   -.277E+02 -.535E+02 0.647E+03   -.185E+01 -.331E+01 0.692E+01   -.666E+00 -.403E+01 -.167E+02
   0.140E+02 -.733E+02 0.523E+01   -.165E+02 -.360E+01 -.343E+01   0.449E+00 0.104E+01 0.135E+01   0.200E+01 0.751E+02 -.407E+01
   -.463E+02 -.620E+02 0.422E+03   -.758E+01 0.582E+02 -.367E+03   -.472E+00 -.126E+01 0.992E+00   0.541E+02 0.465E+01 -.548E+02
   -.310E+02 -.900E+02 -.414E+03   -.195E+02 0.886E+02 0.366E+03   -.179E+01 0.183E+01 0.153E+00   0.514E+02 0.264E+00 0.476E+02
   -.446E+01 0.133E+02 0.286E+02   0.562E+01 0.389E+01 -.243E+02   0.146E+01 0.757E+00 -.278E+01   -.207E+01 -.176E+02 -.318E+01
   0.491E+02 -.106E+01 0.425E+03   -.251E+01 -.515E+02 -.366E+03   0.133E+01 0.445E+00 0.114E+01   -.465E+02 0.519E+02 -.583E+02
   0.553E+02 0.434E+02 -.421E+03   -.953E+01 -.992E+02 0.365E+03   -.443E+00 -.416E+01 -.372E+00   -.447E+02 0.575E+02 0.557E+02
   -.860E+01 0.359E+02 0.151E+02   0.606E+01 -.353E+02 -.982E+01   0.103E+01 -.898E+00 -.161E+01   0.196E+01 -.385E+00 -.452E+01
   0.432E+02 -.232E+02 0.377E+03   -.500E+02 -.156E+02 -.378E+03   0.128E+01 0.594E+00 -.105E+00   0.584E+01 0.391E+02 0.481E+00
   0.671E+02 -.195E+02 -.380E+03   -.714E+02 -.164E+02 0.383E+03   0.217E+00 -.124E+01 0.158E+01   0.394E+01 0.368E+02 -.337E+01
   -.118E+02 -.174E+02 -.740E+01   0.126E+02 -.109E+02 0.145E+02   0.196E+00 0.110E+00 -.784E+00   -.105E+01 0.283E+02 -.680E+01
   0.458E+02 0.657E+02 0.431E+03   -.521E+02 0.160E+02 -.376E+03   0.920E+00 -.627E+00 0.468E+00   0.556E+01 -.813E+02 -.543E+02
   0.607E+02 0.450E+02 -.423E+03   -.681E+02 0.334E+02 0.380E+03   0.218E+00 0.156E+01 0.107E+01   0.701E+01 -.790E+02 0.424E+02
   -.241E+02 0.254E+02 0.842E+01   0.154E+02 0.210E+02 -.342E+01   0.246E+00 0.244E+00 -.828E+00   0.867E+01 -.465E+02 -.468E+01
   -.164E+02 0.967E+01 -.287E+00   0.558E+02 0.425E+02 0.322E+01   0.146E+01 0.127E+01 -.338E+00   -.402E+02 -.530E+02 -.270E+01
   -.186E+02 0.781E+01 0.325E+03   0.269E+02 0.275E+02 -.325E+03   -.148E+01 -.162E+01 -.124E+01   -.735E+01 -.345E+02 0.105E+01
   -.179E+02 -.219E+02 -.336E+03   0.230E+02 0.539E+02 0.341E+03   -.127E+01 0.227E+00 0.524E+00   -.417E+01 -.324E+02 -.470E+01
   -.637E+02 -.524E+02 -.819E+00   0.513E+02 -.398E+02 0.429E+01   0.858E+00 -.210E+01 -.824E+00   0.117E+02 0.933E+02 -.289E+01
   -.230E+02 0.900E+01 0.312E+03   0.292E+02 -.311E+02 -.316E+03   -.142E+01 0.161E+01 -.114E+01   -.527E+01 0.214E+02 0.416E+01
   -.231E+02 0.464E+02 -.327E+03   0.263E+02 -.663E+02 0.335E+03   -.112E+01 0.251E+00 0.264E+00   -.237E+01 0.202E+02 -.785E+01
 -----------------------------------------------------------------------------------------------
   -.213E+02 0.198E+02 0.992E+02   -.117E-12 -.853E-13 0.171E-12   0.125E+01 0.398E+01 0.251E+01   0.183E+02 -.211E+02 -.975E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -1.058820      1.342567      0.565527
      1.78003      4.62720      4.34654        -0.441387     -0.106348     -0.348489
      5.52055      3.26960      2.43888         0.184314      1.102352     -0.943546
      5.59290     10.85131      0.43811        -0.572414     -1.690349      0.333842
      5.48005     10.60785      4.31179         0.412538      0.749384      0.137435
      1.83268     11.97561      2.42646        -0.247712      0.988241     -0.769063
      0.94817      0.63679      0.43811         0.228716     -0.826569      1.617190
      0.96928      0.60984      4.24374         0.287550     -0.437385     -0.332305
      6.42070      6.97936      2.41628        -1.508857      2.509979      2.348750
      4.66562     14.69641      0.43811         0.347364      0.729064      1.396944
      4.74369     14.86748      4.15944        -0.307745     -0.625107      0.497818
      2.71159      8.27858      2.41213        -0.031820     -0.853759     -1.062252
      1.06958      7.21918      0.43811        -0.169874     -0.534010      0.945992
      1.23079      7.10576      4.36797        -0.879944      0.622576     -0.356499
      6.32181      0.48139      2.45477         0.613198      0.268581     -1.812610
      4.78703      8.11402      0.43811         1.465140     -0.293228      1.199557
      4.85427      8.24844      4.38212         0.738205     -2.556910     -0.828510
      2.53208     14.93856      2.44142         0.507117     -0.752400     -1.026931
      2.71433     10.43072      0.43811         0.425899      0.695881     -0.173810
      2.79965     10.60552      4.35764        -0.022096     -0.399235      0.788654
      4.64829     12.58510      2.47873         0.087696      0.077373     -0.596216
      6.43178      4.90248      0.43811         0.250454     -0.264185      0.776654
      6.51996      4.66550      4.35844        -0.061435      0.837671      0.269537
      0.91158      2.72883      2.45488         0.225972      0.065926     -0.651345
      3.50706      5.31957      2.44749         0.853390      0.402772     -0.243906
      3.75909      2.19525      0.43811        -0.501120     -0.909388     -1.050255
      3.64218      2.08939      4.53783        -0.351547     -0.276905      0.410958
      7.25077     10.00342      2.45068         0.237081     -1.155095     -0.375085
      0.04164     13.13795      0.43811        -0.460015      0.846382     -1.008439
     -0.08211     13.29120      4.58228        -0.249847      0.442123      0.290401
 -----------------------------------------------------------------------------------
    total drift:                               -1.798510      2.687143      4.201855


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -195.83578579 eV

  energy  without entropy=     -196.10111019  energy(sigma->0) =     -195.92422725
 
 d Force = 0.4502726E+00[-0.113E+01, 0.203E+01]  d Energy = 0.3933233E+01-0.348E+01
 d Force =-0.4302789E+03[-0.457E+03,-0.404E+03]  d Ewald  =-0.4306715E+03 0.393E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0252: real time      0.0252


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    889.29135     57.36635     -0.96418
     57.36635    686.74568    -24.74838
     -0.96418    -24.74838    826.94773
  FORCES: max atom, RMS     3.754101    1.185852
  FORCE total and by dimension    6.495181    2.556910
  Stress total and by dimension 1397.894809  889.291353


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0099: real time      0.0172
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1948: real time      0.1948
     LOOP+:  cpu time    188.7116: real time    190.5622


--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0211
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.0699: real time      2.0701
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1402: real time      2.1404

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.4224242E+00  (-0.1163127E+02)
 number of electron     252.0000022 magnetization 
 augmentation part      -27.6063366 magnetization 

 Broyden mixing:
  rms(total) = 0.59118E+01    rms(broyden)= 0.59117E+01
  rms(prec ) = 0.78816E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12209.39892410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.44913523
  PAW double counting   =     19834.52533709   -19507.08621088
  entropy T*S    EENTRO =         0.23725423
  eigenvalues    EBANDS =     -2232.96592775
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.66237867 eV

  energy without entropy =     -194.89963290  energy(sigma->0) =     -194.74146341


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4829: real time      2.4835
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.5562: real time      2.5663

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.3581761E+03  (-0.5105599E+03)
 number of electron     251.9999974 magnetization 
 augmentation part       25.5333134 magnetization 

 Broyden mixing:
  rms(total) = 0.25694E+02    rms(broyden)= 0.25693E+02
  rms(prec ) = 0.33168E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0933
  0.0933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12301.41322136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32946527
  PAW double counting   =     19838.91739043   -19515.59834352
  entropy T*S    EENTRO =         0.00269743
  eigenvalues    EBANDS =     -2495.65338844
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -552.83844268 eV

  energy without entropy =     -552.84114012  energy(sigma->0) =     -552.83934183


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0230: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7942: real time      2.7947
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0463
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8666: real time      2.8793

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.2965905E+03  (-0.1920840E+03)
 number of electron     251.9999984 magnetization 
 augmentation part       11.5276410 magnetization 

 Broyden mixing:
  rms(total) = 0.17887E+02    rms(broyden)= 0.17887E+02
  rms(prec ) = 0.21651E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1227
  0.1227  0.1227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12359.45430508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.66215453
  PAW double counting   =     19938.96873625   -19624.57606184
  entropy T*S    EENTRO =         0.03837123
  eigenvalues    EBANDS =     -2132.46383648
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -256.24798388 eV

  energy without entropy =     -256.28635511  energy(sigma->0) =     -256.26077429


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0232: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9311: real time      2.9320
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0444
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0044: real time      3.0131

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3609124E+02  (-0.1658771E+03)
 number of electron     252.0000011 magnetization 
 augmentation part      -13.2788972 magnetization 

 Broyden mixing:
  rms(total) = 0.11313E+02    rms(broyden)= 0.11313E+02
  rms(prec ) = 0.13584E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1531
  0.1777  0.1777  0.1040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12392.17617929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.79460199
  PAW double counting   =     20169.82004739   -19862.23369815
  entropy T*S    EENTRO =        -0.03602454
  eigenvalues    EBANDS =     -2056.90244614
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -220.15674124 eV

  energy without entropy =     -220.12071670  energy(sigma->0) =     -220.14473306


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0235: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8386: real time      2.8647
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9138: real time      2.9481

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1000495E+02  (-0.1284522E+03)
 number of electron     251.9999987 magnetization 
 augmentation part      -26.7992787 magnetization 

 Broyden mixing:
  rms(total) = 0.34091E+01    rms(broyden)= 0.34089E+01
  rms(prec ) = 0.49730E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2368
  0.3622  0.3239  0.1306  0.1306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12411.97515076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34606772
  PAW double counting   =     20330.76922098   -20024.93751928
  entropy T*S    EENTRO =        -0.05103233
  eigenvalues    EBANDS =     -2044.89023928
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -230.16169545 eV

  energy without entropy =     -230.11066312  energy(sigma->0) =     -230.14468468


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0312
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7835: real time      2.7842
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8554: real time      2.8654

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1076827E+02  (-0.5146286E+02)
 number of electron     251.9999977 magnetization 
 augmentation part      -25.5133975 magnetization 

 Broyden mixing:
  rms(total) = 0.75560E+01    rms(broyden)= 0.75559E+01
  rms(prec ) = 0.98332E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2082
  0.3467  0.3467  0.1277  0.1277  0.0924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12273.30434410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.76233529
  PAW double counting   =     20295.26990276   -19983.16159588
  entropy T*S    EENTRO =         0.06891764
  eigenvalues    EBANDS =     -2199.14213658
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.92996337 eV

  energy without entropy =     -240.99888101  energy(sigma->0) =     -240.95293591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0298
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0009: real time      3.0093
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0733: real time      3.0895

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.4237485E+01  (-0.2322822E+02)
 number of electron     251.9999983 magnetization 
 augmentation part      -26.1070444 magnetization 

 Broyden mixing:
  rms(total) = 0.76019E+01    rms(broyden)= 0.76018E+01
  rms(prec ) = 0.99762E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1868
  0.3489  0.3489  0.1243  0.1243  0.0872  0.0872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12267.57563990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.80152098
  PAW double counting   =     20273.75479985   -19961.35408198
  entropy T*S    EENTRO =        -0.09261034
  eigenvalues    EBANDS =     -2200.80342427
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.69247817 eV

  energy without entropy =     -236.59986783  energy(sigma->0) =     -236.66160805


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0852: real time      3.1083
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0489: real time      0.0489
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1618: real time      3.1951

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.7545988E+01  (-0.9529343E+01)
 number of electron     251.9999988 magnetization 
 augmentation part      -26.9994119 magnetization 

 Broyden mixing:
  rms(total) = 0.76697E+01    rms(broyden)= 0.76696E+01
  rms(prec ) = 0.10168E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1673
  0.3477  0.3477  0.1181  0.1181  0.0966  0.0966  0.0461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12266.01002426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.85507190
  PAW double counting   =     20256.30854916   -19943.74149900
  entropy T*S    EENTRO =        -0.03453612
  eigenvalues    EBANDS =     -2195.10100980
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -229.14649062 eV

  energy without entropy =     -229.11195450  energy(sigma->0) =     -229.13497858


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0425: real time      0.0527
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time      2.9063: real time      2.9600
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      3.0046: real time      3.0685

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.8215378E+01  (-0.8327705E+01)
 number of electron     251.9999990 magnetization 
 augmentation part      -29.4542275 magnetization 

 Broyden mixing:
  rms(total) = 0.41662E+01    rms(broyden)= 0.41659E+01
  rms(prec ) = 0.57447E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1667
  0.3562  0.3562  0.1757  0.1238  0.1238  0.0903  0.0536  0.0536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12269.60344927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.90587146
  PAW double counting   =     20242.67500281   -19930.12030235
  entropy T*S    EENTRO =        -0.23345529
  eigenvalues    EBANDS =     -2183.13173776
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -220.93111289 eV

  energy without entropy =     -220.69765760  energy(sigma->0) =     -220.85329446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0225: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7712: real time      2.7785
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8450: real time      2.8607

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.9812056E+00  (-0.8635890E+01)
 number of electron     251.9999996 magnetization 
 augmentation part      -27.9495983 magnetization 

 Broyden mixing:
  rms(total) = 0.48332E+01    rms(broyden)= 0.48329E+01
  rms(prec ) = 0.66222E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1690
  0.4013  0.4013  0.1960  0.1327  0.1327  0.0791  0.0791  0.0492  0.0492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12264.07350437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.94454091
  PAW double counting   =     20194.62043893   -19881.42821967
  entropy T*S    EENTRO =        -0.22573512
  eigenvalues    EBANDS =     -2190.32679666
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -221.91231848 eV

  energy without entropy =     -221.68658336  energy(sigma->0) =     -221.83707344


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8752: real time      2.8755
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9469: real time      2.9558

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.6638039E+01  (-0.3181418E+01)
 number of electron     251.9999986 magnetization 
 augmentation part      -29.8096326 magnetization 

 Broyden mixing:
  rms(total) = 0.36846E+01    rms(broyden)= 0.36843E+01
  rms(prec ) = 0.48648E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1629
  0.4194  0.4194  0.1727  0.1317  0.1317  0.0969  0.0969  0.0664  0.0509  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12256.90435333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.03598905
  PAW double counting   =     20130.02120102   -19816.14748678
  entropy T*S    EENTRO =        -0.24862470
  eigenvalues    EBANDS =     -2191.60796260
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.27427983 eV

  energy without entropy =     -215.02565513  energy(sigma->0) =     -215.19140493


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8832: real time      2.8841
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9543: real time      2.9661

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.2179090E+01  (-0.3144162E+01)
 number of electron     251.9999986 magnetization 
 augmentation part      -30.5908364 magnetization 

 Broyden mixing:
  rms(total) = 0.27741E+01    rms(broyden)= 0.27738E+01
  rms(prec ) = 0.37072E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1826
  0.5270  0.5270  0.1686  0.1686  0.1307  0.1307  0.1290  0.0701  0.0701  0.0435
  0.0435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12252.99932008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05196060
  PAW double counting   =     20098.61745753   -19784.21599872
  entropy T*S    EENTRO =        -0.09842722
  eigenvalues    EBANDS =     -2194.02781900
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -213.09518938 eV

  energy without entropy =     -212.99676216  energy(sigma->0) =     -213.06238031


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8200: real time      2.8203
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8908: real time      2.9002

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.1372772E+01  (-0.3110065E+01)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.4844026 magnetization 

 Broyden mixing:
  rms(total) = 0.55416E+01    rms(broyden)= 0.55415E+01
  rms(prec ) = 0.73159E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1775
  0.5632  0.5632  0.1350  0.1350  0.1636  0.1636  0.1414  0.0700  0.0700  0.0443
  0.0443  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12245.80093619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.14603897
  PAW double counting   =     20023.22167048   -19707.59453775
  entropy T*S    EENTRO =        -0.08211578
  eigenvalues    EBANDS =     -2201.18949481
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -211.72241759 eV

  energy without entropy =     -211.64030181  energy(sigma->0) =     -211.69504566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8941: real time      2.8947
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9668: real time      2.9783

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.3914417E+01  (-0.1380336E+01)
 number of electron     251.9999984 magnetization 
 augmentation part      -31.0044094 magnetization 

 Broyden mixing:
  rms(total) = 0.21820E+01    rms(broyden)= 0.21818E+01
  rms(prec ) = 0.28698E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1865
  0.5995  0.5995  0.2235  0.2235  0.1321  0.1321  0.1282  0.1282  0.0665  0.0665
  0.0451  0.0451  0.0348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12245.55951744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.21607720
  PAW double counting   =     20002.05039438   -19686.14633326
  entropy T*S    EENTRO =        -0.05698362
  eigenvalues    EBANDS =     -2197.88859506
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.80800029 eV

  energy without entropy =     -207.75101667  energy(sigma->0) =     -207.78900575


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8278: real time      2.8280
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9003: real time      2.9106

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3350898E+01  (-0.4354781E+00)
 number of electron     251.9999985 magnetization 
 augmentation part      -30.9224185 magnetization 

 Broyden mixing:
  rms(total) = 0.17912E+01    rms(broyden)= 0.17911E+01
  rms(prec ) = 0.23253E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1991
  0.6516  0.6516  0.2688  0.2688  0.1341  0.1341  0.1532  0.1335  0.1335  0.0667
  0.0667  0.0451  0.0451  0.0348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12235.17242600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12318013
  PAW double counting   =     19947.36143099   -19629.95199723
  entropy T*S    EENTRO =        -0.00472163
  eigenvalues    EBANDS =     -2206.38952589
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -204.45710212 eV

  energy without entropy =     -204.45238049  energy(sigma->0) =     -204.45552825


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0299
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8945: real time      2.8970
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9670: real time      2.9781

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.1097152E+01  (-0.3625679E+00)
 number of electron     251.9999990 magnetization 
 augmentation part      -29.3099391 magnetization 

 Broyden mixing:
  rms(total) = 0.30187E+01    rms(broyden)= 0.30186E+01
  rms(prec ) = 0.40139E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2226
  0.7757  0.7757  0.3626  0.3626  0.2084  0.1312  0.1312  0.1352  0.1352  0.0667
  0.0667  0.0629  0.0451  0.0451  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12226.52729773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.99986606
  PAW double counting   =     19910.62243739   -19591.94746144
  entropy T*S    EENTRO =        -0.12276441
  eigenvalues    EBANDS =     -2214.96168752
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -203.35995014 eV

  energy without entropy =     -203.23718573  energy(sigma->0) =     -203.31902867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9164: real time      2.9171
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0445: real time      0.0446
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9883: real time      2.9993

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.7513530E-01  (-0.2347632E+01)
 number of electron     251.9999987 magnetization 
 augmentation part      -26.9681059 magnetization 

 Broyden mixing:
  rms(total) = 0.56189E+01    rms(broyden)= 0.56188E+01
  rms(prec ) = 0.74307E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2242
  0.8216  0.8216  0.4187  0.4187  0.2147  0.1314  0.1314  0.1349  0.1349  0.0668
  0.0668  0.0674  0.0450  0.0450  0.0348  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12218.96313937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.98463411
  PAW double counting   =     19843.90665550   -19523.54939758
  entropy T*S    EENTRO =         0.15850000
  eigenvalues    EBANDS =     -2224.54929562
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -203.43508544 eV

  energy without entropy =     -203.59358544  energy(sigma->0) =     -203.48791877


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0306
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      2.8329: real time      2.8334
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0440
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9048: real time      2.9149

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.2285768E+01  (-0.2825771E+01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.0144907 magnetization 

 Broyden mixing:
  rms(total) = 0.27797E+01    rms(broyden)= 0.27793E+01
  rms(prec ) = 0.36670E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2421
  0.9453  0.9453  0.4122  0.4122  0.2596  0.2596  0.1327  0.1327  0.1342  0.1342
  0.0665  0.0665  0.0494  0.0448  0.0448  0.0347  0.0412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12222.54605787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.01287829
  PAW double counting   =     19832.32750080   -19511.88430390
  entropy T*S    EENTRO =        -0.28393863
  eigenvalues    EBANDS =     -2218.35235328
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -201.14931710 eV

  energy without entropy =     -200.86537846  energy(sigma->0) =     -201.05467089


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0233: real time      0.0349
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8625: real time      2.8628
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9367: real time      2.9486

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.2889346E+01  (-0.6318578E+00)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.3664496 magnetization 

 Broyden mixing:
  rms(total) = 0.21180E+01    rms(broyden)= 0.21176E+01
  rms(prec ) = 0.28246E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2442
  0.9807  0.9807  0.4156  0.4156  0.2684  0.2684  0.1322  0.1322  0.1808  0.1363
  0.1363  0.0665  0.0665  0.0507  0.0448  0.0448  0.0347  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12219.06492260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.09132231
  PAW double counting   =     19778.90996633   -19456.97275700
  entropy T*S    EENTRO =        -0.15021623
  eigenvalues    EBANDS =     -2220.65032159
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -198.25997128 eV

  energy without entropy =     -198.10975505  energy(sigma->0) =     -198.20989920


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0307: real time      0.0310
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.7946: real time      2.7954
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8754: real time      2.8765

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.7729885E+00  (-0.3034015E+00)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.8120963 magnetization 

 Broyden mixing:
  rms(total) = 0.16434E+01    rms(broyden)= 0.16433E+01
  rms(prec ) = 0.21737E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2627
  1.0590  1.0590  0.4398  0.4398  0.3247  0.3247  0.2305  0.2305  0.1323  0.1323
  0.1353  0.1353  0.0665  0.0665  0.0504  0.0448  0.0448  0.0347  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12219.28626864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12040321
  PAW double counting   =     19764.34810117   -19442.15698225
  entropy T*S    EENTRO =        -0.27920261
  eigenvalues    EBANDS =     -2219.80999121
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -197.48698282 eV

  energy without entropy =     -197.20778021  energy(sigma->0) =     -197.39391528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0332
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0820: real time      3.0824
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1560: real time      3.1673

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.9953266E+00  (-0.1385617E+00)
 number of electron     251.9999986 magnetization 
 augmentation part      -29.1524400 magnetization 

 Broyden mixing:
  rms(total) = 0.14033E+01    rms(broyden)= 0.14032E+01
  rms(prec ) = 0.18617E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3118
  1.3408  1.3408  0.5486  0.5486  0.3839  0.3839  0.2914  0.2914  0.2238  0.1323
  0.1323  0.1354  0.1354  0.0665  0.0665  0.0505  0.0448  0.0448  0.0347  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12219.27151775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.13554455
  PAW double counting   =     19747.06945324   -19424.16197539
  entropy T*S    EENTRO =        -0.24562288
  eigenvalues    EBANDS =     -2219.59449546
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.49165619 eV

  energy without entropy =     -196.24603331  energy(sigma->0) =     -196.40978189


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0243: real time      0.0320
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7734: real time      2.7740
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0444: real time      0.0443
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8486: real time      2.8570

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.2059537E+01  (-0.1848065E+00)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.6321476 magnetization 

 Broyden mixing:
  rms(total) = 0.16871E+01    rms(broyden)= 0.16870E+01
  rms(prec ) = 0.22098E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3465
  1.6142  1.6142  0.6193  0.6193  0.3847  0.3847  0.3395  0.3395  0.2385  0.2385
  0.1323  0.1323  0.1354  0.1354  0.0665  0.0665  0.0505  0.0448  0.0448  0.0347
  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12214.10158211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12804508
  PAW double counting   =     19704.18354447   -19379.50745452
  entropy T*S    EENTRO =        -0.36323490
  eigenvalues    EBANDS =     -2224.34839520
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.43211967 eV

  energy without entropy =     -194.06888476  energy(sigma->0) =     -194.31104137


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9014: real time      2.9018
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9749: real time      2.9853

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.1485596E+01  (-0.1797724E+00)
 number of electron     251.9999986 magnetization 
 augmentation part      -29.2511793 magnetization 

 Broyden mixing:
  rms(total) = 0.12606E+01    rms(broyden)= 0.12606E+01
  rms(prec ) = 0.16541E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3835
  1.9045  1.9045  0.7083  0.7083  0.3918  0.3918  0.3937  0.3937  0.2656  0.2656
  0.2254  0.1323  0.1323  0.1354  0.1354  0.0665  0.0665  0.0505  0.0448  0.0448
  0.0347  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12214.55170455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.15812724
  PAW double counting   =     19676.92882149   -19351.16581616
  entropy T*S    EENTRO =        -0.29312304
  eigenvalues    EBANDS =     -2223.59978631
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.94652382 eV

  energy without entropy =     -192.65340078  energy(sigma->0) =     -192.84881614


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5628: real time      2.5709
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.6348: real time      2.6537

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.2791737E+01  (-0.3699666E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.1843524 magnetization 

 Broyden mixing:
  rms(total) = 0.17199E+01    rms(broyden)= 0.17199E+01
  rms(prec ) = 0.22502E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4047
  2.0587  2.0587  0.7564  0.7564  0.4440  0.4440  0.4139  0.4139  0.3090  0.3090
  0.2298  0.2298  0.1323  0.1323  0.1354  0.1354  0.0665  0.0665  0.0505  0.0448
  0.0448  0.0347  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12203.46497901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.13183616
  PAW double counting   =     19585.45819655   -19256.48064208
  entropy T*S    EENTRO =        -0.43006796
  eigenvalues    EBANDS =     -2234.94608810
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.15478693 eV

  energy without entropy =     -189.72471897  energy(sigma->0) =     -190.01143095


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0324
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7157: real time      2.7163
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7879: real time      2.7992

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.9458249E+00  (-0.2488730E+00)
 number of electron     251.9999984 magnetization 
 augmentation part      -28.4011007 magnetization 

 Broyden mixing:
  rms(total) = 0.11191E+01    rms(broyden)= 0.11190E+01
  rms(prec ) = 0.14834E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4075
  2.1117  2.1117  0.7775  0.7775  0.4836  0.4836  0.3949  0.3949  0.3287  0.3287
  0.2416  0.2416  0.2202  0.1323  0.1323  0.1354  0.1354  0.0665  0.0665  0.0505
  0.0448  0.0448  0.0347  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12199.61240807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12209691
  PAW double counting   =     19541.44736013   -19211.23477535
  entropy T*S    EENTRO =        -0.39515975
  eigenvalues    EBANDS =     -2239.11303337
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.20896200 eV

  energy without entropy =     -188.81380225  energy(sigma->0) =     -189.07724208


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0294
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9706: real time      2.9963
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0423: real time      3.0760

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.2166240E+00  (-0.1401363E+00)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.0203182 magnetization 

 Broyden mixing:
  rms(total) = 0.12103E+01    rms(broyden)= 0.12102E+01
  rms(prec ) = 0.15949E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3911
  2.1075  2.1075  0.7737  0.7737  0.4810  0.4810  0.3947  0.3947  0.3258  0.3258
  0.2412  0.2412  0.2215  0.1323  0.1323  0.1354  0.1354  0.0665  0.0665  0.0505
  0.0448  0.0448  0.0347  0.0403  0.0234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.05601084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.10866160
  PAW double counting   =     19517.56623838   -19186.63061467
  entropy T*S    EENTRO =        -0.44088878
  eigenvalues    EBANDS =     -2241.11668120
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.99233801 eV

  energy without entropy =     -188.55144923  energy(sigma->0) =     -188.84537509


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0225: real time      0.0316
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0560: real time      3.0580
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1302: real time      3.1414

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.1930752E-01  (-0.1145548E+00)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.2522948 magnetization 

 Broyden mixing:
  rms(total) = 0.96284E+00    rms(broyden)= 0.96279E+00
  rms(prec ) = 0.12546E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3819
  2.0953  2.0953  0.7593  0.7593  0.4550  0.4550  0.3967  0.3967  0.3001  0.3001
  0.2126  0.2126  0.2235  0.2235  0.1323  0.1323  0.1354  0.1354  0.1617  0.0665
  0.0665  0.0505  0.0448  0.0448  0.0347  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.66190744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.10416746
  PAW double counting   =     19521.16469213   -19190.39380754
  entropy T*S    EENTRO =        -0.45173452
  eigenvalues    EBANDS =     -2240.35001312
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.01164553 eV

  energy without entropy =     -188.55991101  energy(sigma->0) =     -188.86106736


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9211: real time      2.9218
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9922: real time      3.0049

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.3099654E-01  (-0.4915446E-01)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.3467877 magnetization 

 Broyden mixing:
  rms(total) = 0.12391E+01    rms(broyden)= 0.12390E+01
  rms(prec ) = 0.16230E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3991
  2.0949  2.0949  0.7767  0.7767  0.5704  0.5704  0.4140  0.4140  0.4220  0.4220
  0.3087  0.3087  0.2339  0.2339  0.1323  0.1323  0.1808  0.1354  0.1354  0.0665
  0.0665  0.0505  0.0448  0.0448  0.0347  0.0403  0.0692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12199.22509939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.09968014
  PAW double counting   =     19525.21499940   -19194.54404528
  entropy T*S    EENTRO =        -0.42669750
  eigenvalues    EBANDS =     -2239.73843694
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.04264207 eV

  energy without entropy =     -188.61594457  energy(sigma->0) =     -188.90040957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8767: real time      2.9263
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9491: real time      3.0080

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.1060327E-01  (-0.1144793E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.2039888 magnetization 

 Broyden mixing:
  rms(total) = 0.99873E+00    rms(broyden)= 0.99866E+00
  rms(prec ) = 0.13113E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4210
  2.0311  2.0311  0.9309  0.9309  0.7864  0.7864  0.4560  0.4560  0.4075  0.4075
  0.3333  0.3333  0.3173  0.2360  0.2360  0.1323  0.1323  0.1354  0.1354  0.1550
  0.0665  0.0665  0.0505  0.0448  0.0448  0.0347  0.0403  0.0690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.57801737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.07748756
  PAW double counting   =     19519.02680211   -19188.07346141
  entropy T*S    EENTRO =        -0.45792949
  eigenvalues    EBANDS =     -2240.62508426
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.05324534 eV

  energy without entropy =     -188.59531586  energy(sigma->0) =     -188.90060218


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0231: real time      0.0336
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0392: real time      3.0452
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1127: real time      3.1292

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.4911884E-01  (-0.5830663E-01)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.0218882 magnetization 

 Broyden mixing:
  rms(total) = 0.13716E+01    rms(broyden)= 0.13716E+01
  rms(prec ) = 0.18140E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4641
  1.9131  1.9131  1.6387  1.6387  0.7983  0.7983  0.4885  0.4885  0.4041  0.4041
  0.3957  0.3957  0.3006  0.3006  0.2321  0.2321  0.1323  0.1323  0.1354  0.1354
  0.1640  0.0665  0.0665  0.0505  0.0448  0.0448  0.0347  0.0403  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.13378030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05114786
  PAW double counting   =     19511.60317399   -19180.38881106
  entropy T*S    EENTRO =        -0.44232469
  eigenvalues    EBANDS =     -2241.36872749
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.10236418 eV

  energy without entropy =     -188.66003949  energy(sigma->0) =     -188.95492262


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0339
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      3.0383: real time      3.0386
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1127: real time      3.1246

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.4737668E-03  (-0.2438288E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.2160733 magnetization 

 Broyden mixing:
  rms(total) = 0.88550E+00    rms(broyden)= 0.88535E+00
  rms(prec ) = 0.11840E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5069
  2.2357  2.2357  1.7063  1.7063  0.7827  0.7827  0.7537  0.7537  0.4774  0.4774
  0.4048  0.4048  0.3200  0.3200  0.2741  0.2270  0.2270  0.1323  0.1323  0.1354
  0.1354  0.1643  0.0665  0.0665  0.0505  0.0448  0.0448  0.0347  0.0403  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.71610927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.98420684
  PAW double counting   =     19503.88575332   -19172.28322259
  entropy T*S    EENTRO =        -0.43721383
  eigenvalues    EBANDS =     -2241.11320991
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.10283795 eV

  energy without entropy =     -188.66562412  energy(sigma->0) =     -188.95710000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8190: real time      2.8198
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8938: real time      2.9025

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.8260114E-02  (-0.2052506E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.3888903 magnetization 

 Broyden mixing:
  rms(total) = 0.96141E+00    rms(broyden)= 0.96126E+00
  rms(prec ) = 0.12457E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5429
  2.9857  2.2470  2.2470  1.4974  0.8610  0.8610  0.7208  0.7208  0.4647  0.4647
  0.4721  0.4050  0.4050  0.3220  0.3220  0.2664  0.2251  0.2251  0.1323  0.1323
  0.1354  0.1354  0.1645  0.0665  0.0665  0.0505  0.0448  0.0448  0.0347  0.0403
  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12200.72765462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81395178
  PAW double counting   =     19480.36986589   -19147.88789832
  entropy T*S    EENTRO =        -0.42952388
  eigenvalues    EBANDS =     -2239.81027618
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.09457783 eV

  energy without entropy =     -188.66505396  energy(sigma->0) =     -188.95140321


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0304
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7344: real time      2.7347
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8078: real time      2.8166

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.9467971E-01  (-0.1550905E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3466767 magnetization 

 Broyden mixing:
  rms(total) = 0.74424E+00    rms(broyden)= 0.74410E+00
  rms(prec ) = 0.99261E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5565
  3.5938  2.2730  2.2730  1.1103  0.8211  0.8211  0.7893  0.7893  0.5616  0.5616
  0.4658  0.4658  0.4053  0.4053  0.3206  0.3206  0.2639  0.2249  0.2249  0.1323
  0.1323  0.1354  0.1354  0.1645  0.0665  0.0665  0.0505  0.0448  0.0448  0.0347
  0.0403  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12199.83148927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.74534084
  PAW double counting   =     19459.02627698   -19125.85757120
  entropy T*S    EENTRO =        -0.47424551
  eigenvalues    EBANDS =     -2241.18516746
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.99989813 eV

  energy without entropy =     -188.52565261  energy(sigma->0) =     -188.84181629


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0244: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7263: real time      2.7268
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8020: real time      2.8093

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.1665720E-01  (-0.7138898E-01)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.5738860 magnetization 

 Broyden mixing:
  rms(total) = 0.87947E+00    rms(broyden)= 0.87941E+00
  rms(prec ) = 0.11594E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5799
  4.0797  2.2236  2.2236  1.1656  1.0307  1.0307  0.7857  0.7857  0.5518  0.5518
  0.4727  0.4727  0.4808  0.4052  0.4052  0.3205  0.3205  0.1323  0.1323  0.2640
  0.2248  0.2248  0.1354  0.1354  0.1645  0.0665  0.0665  0.0505  0.0448  0.0448
  0.0347  0.0403  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12200.48137735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.72669031
  PAW double counting   =     19456.83466692   -19123.75095194
  entropy T*S    EENTRO =        -0.43295125
  eigenvalues    EBANDS =     -2240.48958951
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.01655533 eV

  energy without entropy =     -188.58360407  energy(sigma->0) =     -188.87223824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0228: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6691: real time      2.6695
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7424: real time      2.7515

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.9981762E-01  (-0.8470109E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.4193912 magnetization 

 Broyden mixing:
  rms(total) = 0.56851E+00    rms(broyden)= 0.56840E+00
  rms(prec ) = 0.76055E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6049
  4.5012  2.1525  2.1525  1.3760  1.3760  0.9339  0.8068  0.8068  0.7082  0.7082
  0.4697  0.4697  0.4052  0.4052  0.4843  0.3211  0.3211  0.3400  0.1323  0.1323
  0.2632  0.2248  0.2248  0.1354  0.1354  0.1645  0.0665  0.0665  0.0505  0.0448
  0.0448  0.0347  0.0403  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12199.10187612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.72299215
  PAW double counting   =     19441.39854475   -19108.04708733
  entropy T*S    EENTRO =        -0.48300514
  eigenvalues    EBANDS =     -2241.98326352
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.91673771 eV

  energy without entropy =     -188.43373257  energy(sigma->0) =     -188.75573600


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0317
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.8300: real time      2.8616
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9036: real time      2.9452

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1979646E-01  (-0.6131236E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.3343221 magnetization 

 Broyden mixing:
  rms(total) = 0.64643E+00    rms(broyden)= 0.64632E+00
  rms(prec ) = 0.87737E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5891
  4.5097  2.1496  2.1496  1.3632  1.3632  0.9968  0.8048  0.8048  0.6977  0.6977
  0.4695  0.4695  0.4052  0.4052  0.4739  0.3489  0.3211  0.3211  0.2633  0.2248
  0.2248  0.1323  0.1323  0.1354  0.1354  0.1645  0.0386  0.0665  0.0665  0.0505
  0.0448  0.0448  0.0347  0.0403  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.48275903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.74333438
  PAW double counting   =     19429.40877543   -19096.03675251
  entropy T*S    EENTRO =        -0.48177289
  eigenvalues    EBANDS =     -2242.62472414
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.89694125 eV

  energy without entropy =     -188.41516836  energy(sigma->0) =     -188.73635029


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0226: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9589: real time      2.9594
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0336: real time      3.0425

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.8626775E-02  (-0.3042704E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3511369 magnetization 

 Broyden mixing:
  rms(total) = 0.55460E+00    rms(broyden)= 0.55456E+00
  rms(prec ) = 0.75880E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5742
  4.4936  2.1560  2.1560  1.3643  1.3643  0.9574  0.8061  0.8061  0.7024  0.7024
  0.4697  0.4697  0.4847  0.4052  0.4052  0.3211  0.3211  0.3355  0.2631  0.2248
  0.2248  0.1323  0.1323  0.1354  0.1354  0.1645  0.0665  0.0665  0.0505  0.0448
  0.0448  0.0347  0.0403  0.0600  0.0600  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.53831046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.74492641
  PAW double counting   =     19429.81484530   -19096.47602041
  entropy T*S    EENTRO =        -0.50222497
  eigenvalues    EBANDS =     -2242.50848785
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.88831448 eV

  energy without entropy =     -188.38608951  energy(sigma->0) =     -188.72090616


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0594: real time      3.0602
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1311: real time      3.1440

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.2268864E-01  (-0.7501425E-02)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3986078 magnetization 

 Broyden mixing:
  rms(total) = 0.48936E+00    rms(broyden)= 0.48934E+00
  rms(prec ) = 0.66487E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5648
  4.5141  2.1557  2.1557  1.3679  1.3679  0.9731  0.8073  0.8073  0.6935  0.6935
  0.4696  0.4696  0.4762  0.4052  0.4052  0.3490  0.3211  0.3211  0.2633  0.2248
  0.2248  0.1323  0.1323  0.1354  0.1354  0.1645  0.1285  0.1285  0.0665  0.0665
  0.0505  0.0448  0.0448  0.0347  0.0403  0.0684  0.0577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.61218256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.74671331
  PAW double counting   =     19430.77472804   -19097.46814275
  entropy T*S    EENTRO =        -0.50307808
  eigenvalues    EBANDS =     -2242.38062130
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.86562583 eV

  energy without entropy =     -188.36254776  energy(sigma->0) =     -188.69793314


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9190: real time      2.9193
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9913: real time      3.0010

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.1693505E-01  (-0.4894334E-02)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3519216 magnetization 

 Broyden mixing:
  rms(total) = 0.59305E+00    rms(broyden)= 0.59305E+00
  rms(prec ) = 0.81096E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5555
  4.4944  2.1542  2.1542  1.3699  1.3699  1.0011  0.8076  0.8076  0.6867  0.6867
  0.4694  0.4694  0.4052  0.4052  0.4722  0.3520  0.3212  0.3212  0.1699  0.2634
  0.2248  0.2248  0.1323  0.1323  0.1354  0.1354  0.1645  0.1371  0.1371  0.0665
  0.0665  0.0347  0.0448  0.0448  0.0403  0.0505  0.0866  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.55536993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.74846268
  PAW double counting   =     19429.13242326   -19095.80272128
  entropy T*S    EENTRO =        -0.51058454
  eigenvalues    EBANDS =     -2242.47172858
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.88256089 eV

  energy without entropy =     -188.37197635  energy(sigma->0) =     -188.71236604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0299: real time      0.0313
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.6697: real time      2.6702
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7501: real time      2.7521

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.5436062E-03  (-0.2371153E-02)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3524804 magnetization 

 Broyden mixing:
  rms(total) = 0.60877E+00    rms(broyden)= 0.60876E+00
  rms(prec ) = 0.83096E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5395
  4.4525  2.1516  2.1516  1.3816  1.3816  1.0457  0.8146  0.8146  0.6600  0.6600
  0.4682  0.4682  0.4052  0.4052  0.4501  0.3414  0.3214  0.3214  0.2630  0.2249
  0.2249  0.1323  0.1323  0.1817  0.1817  0.1354  0.1354  0.1645  0.0401  0.0665
  0.0665  0.0505  0.0448  0.0448  0.0347  0.0403  0.0022  0.1098  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.55540474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.74879720
  PAW double counting   =     19429.13145518   -19095.80033673
  entropy T*S    EENTRO =        -0.51206048
  eigenvalues    EBANDS =     -2242.47142521
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.88201728 eV

  energy without entropy =     -188.36995680  energy(sigma->0) =     -188.71133046


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0302
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9075: real time      2.9078
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9805: real time      2.9895

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.8534308E-01  (-0.1991204E-01)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.1862824 magnetization 

 Broyden mixing:
  rms(total) = 0.12499E+01    rms(broyden)= 0.12498E+01
  rms(prec ) = 0.16913E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5328
  4.4044  2.1530  2.1530  1.3884  1.3884  0.9845  0.8172  0.8172  0.6640  0.6640
  0.4681  0.4681  0.4052  0.4052  0.4410  0.4410  0.2281  0.3208  0.3208  0.2641
  0.2249  0.2249  0.1323  0.1323  0.1984  0.1984  0.1354  0.1354  0.1645  0.0438
  0.0665  0.0665  0.0505  0.0448  0.0448  0.0347  0.0403  0.0020  0.1047  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.34554285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.75535885
  PAW double counting   =     19427.24096720   -19093.88393236
  entropy T*S    EENTRO =        -0.49908088
  eigenvalues    EBANDS =     -2242.81208784
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.96736037 eV

  energy without entropy =     -188.46827948  energy(sigma->0) =     -188.80100007


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0226: real time      0.0310
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8406: real time      2.8411
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9145: real time      2.9234

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.1624100E-01  (-0.7861722E-02)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.2123795 magnetization 

 Broyden mixing:
  rms(total) = 0.11163E+01    rms(broyden)= 0.11163E+01
  rms(prec ) = 0.15169E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5230
  4.3955  2.1528  2.1528  1.3890  1.3890  0.9858  0.8179  0.8179  0.6622  0.6622
  0.4679  0.4679  0.4052  0.4052  0.4374  0.4374  0.2873  0.3208  0.3208  0.2640
  0.2249  0.2249  0.1323  0.1323  0.2060  0.2060  0.1354  0.1354  0.1645  0.0504
  0.0665  0.0665  0.0019  0.0505  0.0448  0.0448  0.0347  0.0403  0.1054  0.0684
  0.0698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.31588509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.75677594
  PAW double counting   =     19428.44679242   -19095.12737381
  entropy T*S    EENTRO =        -0.51304706
  eigenvalues    EBANDS =     -2242.77533927
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.95111937 eV

  energy without entropy =     -188.43807230  energy(sigma->0) =     -188.78010368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0237: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7679: real time      2.7683
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8440: real time      2.8522

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.1662252E-01  (-0.3589358E-02)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.1769876 magnetization 

 Broyden mixing:
  rms(total) = 0.12765E+01    rms(broyden)= 0.12765E+01
  rms(prec ) = 0.17309E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5201
  4.4357  2.1523  2.1523  1.3874  1.3874  0.9775  0.8189  0.8189  0.6607  0.6607
  0.4680  0.4680  0.4052  0.4052  0.4508  0.4508  0.2914  0.2914  0.3207  0.3207
  0.2642  0.2249  0.2249  0.2189  0.2189  0.1323  0.1323  0.1645  0.1354  0.1354
  0.0521  0.0665  0.0665  0.0019  0.0505  0.0448  0.0448  0.0347  0.0403  0.0684
  0.0994  0.0994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.25692785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.75707022
  PAW double counting   =     19428.34981928   -19095.02381951
  entropy T*S    EENTRO =        -0.50759076
  eigenvalues    EBANDS =     -2242.86325076
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.96774188 eV

  energy without entropy =     -188.46015112  energy(sigma->0) =     -188.79854496


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6491: real time      2.6566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.7213: real time      2.7386

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.2551382E-01  (-0.5763581E-02)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.1499711 magnetization 

 Broyden mixing:
  rms(total) = 0.13840E+01    rms(broyden)= 0.13840E+01
  rms(prec ) = 0.18748E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5175
  4.4684  2.1554  2.1554  1.3824  1.3824  0.8629  0.8200  0.8200  0.6961  0.6961
  0.3985  0.3985  0.4690  0.4690  0.4675  0.4675  0.4052  0.4052  0.3206  0.3206
  0.2646  0.2249  0.2249  0.1323  0.1323  0.2005  0.2005  0.1354  0.1354  0.1645
  0.1483  0.1483  0.0519  0.0665  0.0665  0.0505  0.0448  0.0448  0.0347  0.0403
  0.0019  0.1076  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.22621429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.75730159
  PAW double counting   =     19427.86537451   -19094.52942961
  entropy T*S    EENTRO =        -0.50376732
  eigenvalues    EBANDS =     -2242.93347807
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.99325570 eV

  energy without entropy =     -188.48948838  energy(sigma->0) =     -188.82533326


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6702: real time      2.6739
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.7443: real time      2.7569

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.6094974E-02  (-0.1030278E-01)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.1557498 magnetization 

 Broyden mixing:
  rms(total) = 0.14119E+01    rms(broyden)= 0.14119E+01
  rms(prec ) = 0.19090E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5210
  4.4663  2.1637  2.1637  1.3776  1.3776  0.8262  0.8262  0.7154  0.7154  0.7088
  0.6515  0.6515  0.4694  0.4694  0.5093  0.4900  0.4052  0.4052  0.3205  0.3205
  0.2641  0.2378  0.2378  0.2248  0.2248  0.1323  0.1323  0.1354  0.1354  0.1645
  0.1810  0.1214  0.1214  0.0520  0.0665  0.0665  0.0505  0.0448  0.0448  0.0347
  0.0403  0.0019  0.1081  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.27111213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.75677561
  PAW double counting   =     19428.48276791   -19095.15520674
  entropy T*S    EENTRO =        -0.50307147
  eigenvalues    EBANDS =     -2242.87427141
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.98716072 eV

  energy without entropy =     -188.48408925  energy(sigma->0) =     -188.81947023


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0288
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9897: real time      3.0131
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0436
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0609: real time      3.0930

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1682015E-01  (-0.3318236E-01)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.2284247 magnetization 

 Broyden mixing:
  rms(total) = 0.10970E+01    rms(broyden)= 0.10969E+01
  rms(prec ) = 0.14897E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5376
  4.4567  2.3552  2.3552  1.4251  1.4251  0.6695  0.6695  0.7245  0.7245  0.6807
  0.6807  0.4752  0.4752  0.4496  0.4496  0.3965  0.3965  0.1691  0.1691  0.3289
  0.2601  0.2601  0.2774  0.2371  0.0506  0.1327  0.1327  0.0876  0.0876  0.0008
  0.0564  0.0564  0.0623  0.0623  0.0583  0.0583  0.0445  0.0380  0.0326  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.37329357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.75898980
  PAW double counting   =     19428.99513678   -19095.71421912
  entropy T*S    EENTRO =        -0.50149881
  eigenvalues    EBANDS =     -2242.71241316
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.97034057 eV

  energy without entropy =     -188.46884176  energy(sigma->0) =     -188.80317430


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0235: real time      0.0302
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7550: real time      2.7923
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0438
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8296: real time      2.8738

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.6922539E-01  (-0.7593137E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.4829841 magnetization 

 Broyden mixing:
  rms(total) = 0.55865E+00    rms(broyden)= 0.55858E+00
  rms(prec ) = 0.74762E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5459
  4.4146  2.3308  2.3308  1.5526  1.5526  0.7280  0.7280  0.6869  0.6869  0.5966
  0.5966  0.6252  0.5726  0.5726  0.4741  0.4017  0.3744  0.3744  0.3458  0.3458
  0.1658  0.1658  0.2782  0.2174  0.2174  0.0583  0.1657  0.1372  0.0849  0.0849
  0.0008  0.0571  0.0571  0.0666  0.0666  0.0604  0.0604  0.0421  0.0421  0.0320
  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12199.12607327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.75925835
  PAW double counting   =     19435.99021288   -19102.87002773
  entropy T*S    EENTRO =        -0.49031983
  eigenvalues    EBANDS =     -2241.74112308
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.90111518 eV

  energy without entropy =     -188.41079535  energy(sigma->0) =     -188.73767524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0306
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      2.9748: real time      2.9759
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0485: real time      3.0592

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.9297315E-02  (-0.3110908E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.4809968 magnetization 

 Broyden mixing:
  rms(total) = 0.61692E+00    rms(broyden)= 0.61688E+00
  rms(prec ) = 0.82816E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5668
  4.5183  2.3501  2.3501  1.7165  1.7165  0.7767  0.7767  0.8038  0.8038  0.5873
  0.5873  0.6885  0.6885  0.4914  0.4914  0.4058  0.4058  0.4557  0.4218  0.3424
  0.3424  0.1657  0.1657  0.2792  0.2298  0.2298  0.0583  0.1400  0.1400  0.0852
  0.0852  0.0008  0.0576  0.0576  0.0680  0.0680  0.0526  0.0526  0.0419  0.0419
  0.0337  0.0337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12199.14781682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.77648027
  PAW double counting   =     19435.01151465   -19101.96278168
  entropy T*S    EENTRO =        -0.48316919
  eigenvalues    EBANDS =     -2241.68159722
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.91041250 eV

  energy without entropy =     -188.42724330  energy(sigma->0) =     -188.74935610


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0320
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      3.0731: real time      3.0944
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0439
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1464: real time      3.1779

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.6980807E-01  (-0.2441672E-01)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.3132886 magnetization 

 Broyden mixing:
  rms(total) = 0.12327E+01    rms(broyden)= 0.12327E+01
  rms(prec ) = 0.16511E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5803
  4.6090  2.2852  2.2852  1.8549  1.8549  1.0568  1.0568  0.7815  0.7815  0.5481
  0.5481  0.6975  0.6975  0.5212  0.5212  0.5023  0.3662  0.3662  0.4091  0.4091
  0.3973  0.3435  0.1606  0.1606  0.2768  0.2307  0.2307  0.0622  0.1380  0.1380
  0.0790  0.0790  0.0009  0.0572  0.0572  0.0688  0.0688  0.0491  0.0491  0.0461
  0.0381  0.0381  0.0312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.74359700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.78231688
  PAW double counting   =     19429.84228506   -19096.74275841
  entropy T*S    EENTRO =        -0.47838538
  eigenvalues    EBANDS =     -2242.21703922
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.98022057 eV

  energy without entropy =     -188.50183519  energy(sigma->0) =     -188.82075878


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0229: real time      0.0314
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1489: real time      3.1980
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.2227: real time      3.2803

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.1224365E+00  (-0.7743874E-01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.2145787 magnetization 

 Broyden mixing:
  rms(total) = 0.16424E+01    rms(broyden)= 0.16424E+01
  rms(prec ) = 0.21989E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5788
  4.6108  2.2791  2.2791  1.8284  1.8284  1.0305  1.0305  0.6180  0.6180  0.7852
  0.7852  0.6948  0.6948  0.5347  0.5347  0.5145  0.5145  0.4249  0.4249  0.3699
  0.3699  0.1511  0.1511  0.3315  0.3110  0.2760  0.2327  0.2327  0.0730  0.1444
  0.1444  0.0737  0.0737  0.0007  0.0596  0.0596  0.0670  0.0670  0.0526  0.0526
  0.0440  0.0396  0.0356  0.0215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.47144618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.78898314
  PAW double counting   =     19424.51075451   -19091.40537498
  entropy T*S    EENTRO =        -0.42605235
  eigenvalues    EBANDS =     -2242.67647872
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.10265707 eV

  energy without entropy =     -188.67660472  energy(sigma->0) =     -188.96063962


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1086: real time      3.1091
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.1814: real time      3.1923

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.1843627E+00  (-0.1719074E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.0989520 magnetization 

 Broyden mixing:
  rms(total) = 0.21615E+01    rms(broyden)= 0.21614E+01
  rms(prec ) = 0.28708E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5756
  4.4640  2.4132  2.4132  1.5980  1.5980  0.9549  0.7134  0.7134  0.7716  0.6814
  0.6814  0.6971  0.6971  0.4464  0.4464  0.4387  0.4211  0.3691  0.3691  0.2853
  0.2457  0.2457  0.1402  0.1402  0.1045  0.1305  0.1305  0.1146  0.1146  0.0870
  0.0870  0.0758  0.0479  0.0479  0.0007  0.0462  0.0243  0.0243  0.0181  0.0252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.37017850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.79758492
  PAW double counting   =     19422.91498277   -19089.91491045
  entropy T*S    EENTRO =        -0.33848774
  eigenvalues    EBANDS =     -2242.95296824
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.28701976 eV

  energy without entropy =     -188.94853202  energy(sigma->0) =     -189.17419051


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0310
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      3.0549: real time      3.0556
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1270: real time      3.1372

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.6134746E+00  (-0.7050433E+00)
 number of electron     252.0000004 magnetization 
 augmentation part      -27.9074464 magnetization 

 Broyden mixing:
  rms(total) = 0.28099E+01    rms(broyden)= 0.28097E+01
  rms(prec ) = 0.37421E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5658
  4.4774  2.4184  2.4184  1.6141  1.6141  0.7833  0.7833  0.8155  0.8155  0.6946
  0.6946  0.6506  0.6506  0.3917  0.3917  0.4455  0.4455  0.4038  0.4038  0.1457
  0.2892  0.2331  0.2331  0.0917  0.0917  0.2063  0.1467  0.1467  0.1207  0.1207
  0.0697  0.0697  0.0717  0.0717  0.0694  0.0284  0.0284  0.0239  0.0239  0.0010
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.09077615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.80479904
  PAW double counting   =     19421.15701384   -19088.39131036
  entropy T*S    EENTRO =        -0.17419255
  eigenvalues    EBANDS =     -2243.78298567
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90049434 eV

  energy without entropy =     -189.72630179  energy(sigma->0) =     -189.84243015


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0242: real time      0.0331
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.2216: real time      3.2219
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.2965: real time      3.3057

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.3508657E+00  (-0.9725611E+00)
 number of electron     252.0000000 magnetization 
 augmentation part      -27.8565037 magnetization 

 Broyden mixing:
  rms(total) = 0.28479E+01    rms(broyden)= 0.28476E+01
  rms(prec ) = 0.37612E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5660
  4.5346  2.5314  2.5314  1.5507  1.5507  1.0608  0.7650  0.7650  0.8026  0.8026
  0.7313  0.7313  0.6287  0.4481  0.4481  0.4020  0.4020  0.3711  0.3711  0.1888
  0.2810  0.2086  0.2086  0.2082  0.2082  0.0830  0.0830  0.1570  0.1219  0.1219
  0.0260  0.0743  0.0743  0.0734  0.0734  0.0535  0.0007  0.0112  0.0112  0.0267
  0.0267  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.10866237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.80726169
  PAW double counting   =     19421.40153835   -19088.82473532
  entropy T*S    EENTRO =        -0.13420385
  eigenvalues    EBANDS =     -2243.96951602
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25136002 eV

  energy without entropy =     -190.11715617  energy(sigma->0) =     -190.20662540


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1087: real time      3.1097
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1823: real time      3.1937

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.4351272E+00  (-0.1888662E+01)
 number of electron     252.0000008 magnetization 
 augmentation part      -27.7067691 magnetization 

 Broyden mixing:
  rms(total) = 0.34470E+01    rms(broyden)= 0.34467E+01
  rms(prec ) = 0.45783E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5543
  4.5417  2.5162  2.5162  1.5498  1.5498  1.0458  0.7730  0.7730  0.8225  0.8225
  0.7394  0.7394  0.6247  0.4506  0.4506  0.4053  0.4053  0.3661  0.3661  0.1911
  0.2137  0.2137  0.2627  0.2063  0.2063  0.1662  0.0830  0.0830  0.1209  0.1209
  0.0378  0.0796  0.0796  0.0645  0.0645  0.0587  0.0505  0.0007  0.0101  0.0101
  0.0085  0.0224  0.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12197.97377272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.80744046
  PAW double counting   =     19420.26265184   -19087.89171690
  entropy T*S    EENTRO =        -0.02288710
  eigenvalues    EBANDS =     -2244.44516028
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.68648719 eV

  energy without entropy =     -190.66360009  energy(sigma->0) =     -190.67885816


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9347: real time      2.9351
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0066: real time      3.0159

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.1375749E+00  (-0.2072796E+01)
 number of electron     252.0000000 magnetization 
 augmentation part      -27.7017044 magnetization 

 Broyden mixing:
  rms(total) = 0.33379E+01    rms(broyden)= 0.33374E+01
  rms(prec ) = 0.44074E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5467
  4.5903  2.4989  2.4989  1.5598  1.5598  1.1467  0.7701  0.7701  0.8337  0.8337
  0.7303  0.7303  0.6204  0.2267  0.4431  0.4431  0.4127  0.4127  0.3742  0.3742
  0.2765  0.1938  0.1938  0.2167  0.2167  0.1575  0.0932  0.0932  0.1185  0.1185
  0.0481  0.0773  0.0773  0.0671  0.0671  0.0585  0.0007  0.0100  0.0100  0.0245
  0.0245  0.0312  0.0312  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12197.97057118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.80935344
  PAW double counting   =     19420.36795494   -19088.02243231
  entropy T*S    EENTRO =        -0.04487272
  eigenvalues    EBANDS =     -2244.54045176
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.82406209 eV

  energy without entropy =     -190.77918936  energy(sigma->0) =     -190.80910451


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0227: real time      0.0326
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      2.9999: real time      3.0319
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0738: real time      3.1157

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.2838493E+00  (-0.2469860E+01)
 number of electron     252.0000010 magnetization 
 augmentation part      -27.6327643 magnetization 

 Broyden mixing:
  rms(total) = 0.36668E+01    rms(broyden)= 0.36664E+01
  rms(prec ) = 0.48580E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4842
  4.5122  2.2001  1.3623  1.3623  1.2423  1.0209  0.6293  0.6293  0.6899  0.6899
  0.5558  0.4113  0.4113  0.2788  0.4459  0.4070  0.3357  0.3357  0.2814  0.2372
  0.2372  0.1311  0.1311  0.1101  0.1101  0.0609  0.0609  0.0984  0.0646  0.0646
  0.0549  0.0549  0.0329  0.0329  0.0051  0.0051  0.0003  0.0353  0.0276  0.0114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12198.02560506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.80429687
  PAW double counting   =     19419.47310438   -19087.24704483
  entropy T*S    EENTRO =         0.05024738
  eigenvalues    EBANDS =     -2244.73986768
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10791143 eV

  energy without entropy =     -191.15815882  energy(sigma->0) =     -191.12466056


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0320
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      3.0792: real time      3.0795
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.1532: real time      3.1651

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.2221603E+00  (-0.2525057E+01)
 number of electron     252.0000000 magnetization 
 augmentation part      -27.5907403 magnetization 

 Broyden mixing:
  rms(total) = 0.37930E+01    rms(broyden)= 0.37925E+01
  rms(prec ) = 0.50078E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4739
  4.4914  2.2266  1.3672  1.3672  1.2642  1.0198  0.6254  0.6254  0.6850  0.6850
  0.5795  0.2808  0.3600  0.3600  0.4443  0.4021  0.3443  0.3443  0.2605  0.2569
  0.2569  0.1292  0.1292  0.1306  0.1306  0.0559  0.0559  0.0810  0.0810  0.0778
  0.0632  0.0632  0.0390  0.0390  0.0474  0.0276  0.0004  0.0028  0.0042  0.0104
  0.0148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12197.71632437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81002211
  PAW double counting   =     19420.72600831   -19088.59237859
  entropy T*S    EENTRO =         0.03953806
  eigenvalues    EBANDS =     -2245.17389477
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.33007175 eV

  energy without entropy =     -191.36960981  energy(sigma->0) =     -191.34325110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0234: real time      0.0308
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0873: real time      3.0881
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1624: real time      3.1706

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.2324603E+00  (-0.2919032E+01)
 number of electron     252.0000012 magnetization 
 augmentation part      -27.6398148 magnetization 

 Broyden mixing:
  rms(total) = 0.38430E+01    rms(broyden)= 0.38426E+01
  rms(prec ) = 0.50827E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4672
  4.4825  2.2119  1.4220  1.4220  1.3826  1.0082  0.6866  0.6866  0.4993  0.4993
  0.4520  0.4520  0.4904  0.4904  0.3953  0.3413  0.3413  0.2087  0.2087  0.2889
  0.2889  0.1496  0.2287  0.1249  0.1249  0.1225  0.0628  0.0476  0.0476  0.0651
  0.0651  0.0727  0.0568  0.0568  0.0286  0.0286  0.0357  0.0010  0.0010  0.0107
  0.0107  0.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12197.77087985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.80616744
  PAW double counting   =     19420.55303864   -19088.42781715
  entropy T*S    EENTRO =         0.05539027
  eigenvalues    EBANDS =     -2245.35538894
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.56253208 eV

  energy without entropy =     -191.61792236  energy(sigma->0) =     -191.58099551


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0335
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0905: real time      3.0908
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0445: real time      0.0447
    MIXING:  cpu time      0.0024: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1646: real time      3.1765

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.4778460E-01  (-0.3115670E+01)
 number of electron     252.0000001 magnetization 
 augmentation part      -27.5569173 magnetization 

 Broyden mixing:
  rms(total) = 0.39326E+01    rms(broyden)= 0.39323E+01
  rms(prec ) = 0.51940E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4592
  4.4875  2.2084  1.4291  1.4291  1.3977  1.0134  0.6851  0.6851  0.5257  0.5257
  0.4203  0.4203  0.4891  0.4891  0.3929  0.3422  0.3422  0.2839  0.2839  0.1963
  0.1963  0.2195  0.1244  0.1244  0.1515  0.1219  0.1219  0.0699  0.0761  0.0761
  0.0378  0.0805  0.0588  0.0588  0.0428  0.0428  0.0360  0.0245  0.0038  0.0122
  0.0122  0.0002  0.0048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12197.83203845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81113129
  PAW double counting   =     19421.16917557   -19089.14465464
  entropy T*S    EENTRO =         0.04554427
  eigenvalues    EBANDS =     -2245.14086303
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.51474748 eV

  energy without entropy =     -191.56029175  energy(sigma->0) =     -191.52992890


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0239: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8082: real time      2.8088
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8374: real time      2.8452

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4290913E-01  (-0.3239085E+01)
 number of electron     252.0000001 magnetization 
 augmentation part      -27.5569173 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4621.59593371
  -Hartree energ DENC   =    -12197.89881297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.80724043
  PAW double counting   =     19421.04738653   -19088.98753228
  entropy T*S    EENTRO =         0.05494251
  eigenvalues    EBANDS =     -2245.15783834
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.55765661 eV

  energy without entropy =     -191.61259912  energy(sigma->0) =     -191.57597078


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8609       2 -81.8448       3 -81.8236       4 -81.8649       5 -81.8495
       6 -81.8176       7 -81.8058       8 -81.8079       9 -82.1161      10 -81.8163
      11 -81.7707      12 -81.8803      13 -88.2632      14 -88.4747      15 -89.7184
      16 -88.2709      17 -88.5343      18 -89.6340      19 -88.3491      20 -88.4987
      21 -89.3715      22 -88.3353      23 -88.5144      24 -89.4054      25 -89.1076
      26 -88.8704      27 -88.8384      28 -89.1078      29 -88.8572      30 -88.7151
 
 
 
 E-fermi :   2.5360     XC(G=0):  -6.8242     alpha+bet : -7.7536

 Fermi energy:         2.5359656783

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6876      2.00000
      2     -32.6507      2.00000
      3     -32.5851      2.00000
      4     -32.5527      2.00000
      5     -32.5402      2.00000
      6     -32.5212      2.00000
      7     -32.4502      2.00000
      8     -32.4435      2.00000
      9     -32.2608      2.00000
     10     -32.1299      2.00000
     11     -32.1165      2.00000
     12     -32.0887      2.00000
     13     -16.1118      2.00000
     14     -16.0256      2.00000
     15     -15.8560      2.00000
     16     -15.7775      2.00000
     17     -15.7521      2.00000
     18     -15.7376      2.00000
     19     -15.7368      2.00000
     20     -15.7218      2.00000
     21     -15.6328      2.00000
     22     -15.6111      2.00000
     23     -15.5780      2.00000
     24     -15.5471      2.00000
     25     -15.5283      2.00000
     26     -15.4876      2.00000
     27     -15.4734      2.00000
     28     -15.4425      2.00000
     29     -15.4314      2.00000
     30     -15.4124      2.00000
     31     -15.3929      2.00000
     32     -15.3608      2.00000
     33     -15.3544      2.00000
     34     -15.3494      2.00000
     35     -15.3256      2.00000
     36     -15.2900      2.00000
     37     -15.2271      2.00000
     38     -15.2123      2.00000
     39     -15.1631      2.00000
     40     -15.1377      2.00000
     41     -15.1021      2.00000
     42     -15.0383      2.00000
     43     -15.0151      2.00000
     44     -15.0014      2.00000
     45     -14.9104      2.00000
     46     -14.9001      2.00000
     47     -14.8290      2.00000
     48     -14.7620      2.00000
     49     -10.5407      2.00000
     50     -10.3918      2.00000
     51     -10.0971      2.00000
     52     -10.0939      2.00000
     53      -9.9154      2.00000
     54      -9.7800      2.00000
     55      -9.6248      2.00000
     56      -9.5892      2.00000
     57      -9.5579      2.00000
     58      -9.4042      2.00000
     59      -9.3151      2.00000
     60      -9.2581      2.00000
     61      -9.1057      2.00000
     62      -9.0294      2.00000
     63      -8.9170      2.00000
     64      -8.9036      2.00000
     65      -8.7231      2.00000
     66      -8.7086      2.00000
     67      -2.4198      2.00000
     68      -2.3189      2.00000
     69      -2.1594      2.00000
     70      -2.1047      2.00000
     71      -1.8029      2.00000
     72      -1.7748      2.00000
     73      -1.6489      2.00000
     74      -1.6267      2.00000
     75      -1.5591      2.00000
     76      -1.5382      2.00000
     77      -1.4616      2.00000
     78      -1.3884      2.00000
     79      -1.2252      2.00000
     80      -1.1580      2.00000
     81      -1.1352      2.00000
     82      -1.0877      2.00000
     83      -1.0103      2.00000
     84      -0.8640      2.00000
     85      -0.7792      2.00000
     86      -0.7378      2.00000
     87      -0.6946      2.00000
     88      -0.6422      2.00000
     89      -0.5820      2.00000
     90      -0.5373      2.00000
     91      -0.5077      2.00000
     92      -0.4798      2.00000
     93      -0.3907      2.00000
     94      -0.3239      2.00000
     95      -0.2672      2.00000
     96      -0.2277      2.00000
     97      -0.2020      2.00000
     98      -0.1688      2.00000
     99      -0.0960      2.00000
    100      -0.0754      2.00000
    101       0.0469      2.00000
    102       0.1425      2.00000
    103       0.1799      2.00000
    104       0.1988      2.00000
    105       0.2855      2.00000
    106       0.3434      2.00000
    107       0.3899      2.00000
    108       0.4238      2.00000
    109       0.4538      2.00000
    110       0.4714      2.00000
    111       0.5714      2.00000
    112       0.6371      2.00000
    113       0.6641      2.00000
    114       0.7324      2.00000
    115       0.7862      2.00000
    116       0.9221      2.00000
    117       1.1067      2.00000
    118       1.1541      2.00000
    119       1.4445      2.00000
    120       1.5618      2.00000
    121       2.0832      2.00623
    122       2.2142      2.04533
    123       2.2312      2.05314
    124       2.3837      1.95889
    125       2.4924      1.35933
    126       2.5654      0.75409
    127       2.5773      0.65825
    128       2.5959      0.51711
    129       2.6229      0.33549
    130       2.6276      0.30751
    131       2.6411      0.23244
    132       2.6489      0.19314
    133       2.6597      0.14341
    134       2.6678      0.11024
    135       2.6765      0.07831
    136       2.6822      0.05948
    137       2.6915      0.03178
    138       2.6974      0.01622
    139       2.7043      0.00013
    140       2.7174     -0.02531
    141       2.7190     -0.02793
    142       2.7274     -0.04025
    143       2.7323     -0.04627
    144       2.7371     -0.05143
    145       2.7413     -0.05538
    146       2.7474     -0.06015
    147       2.7606     -0.06728
    148       2.7633     -0.06823
    149       2.7720     -0.07026
    150       2.7750     -0.07064
    151       2.8166     -0.06332
    152       2.8484     -0.04963

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6840      2.00000
      2     -32.6544      2.00000
      3     -32.5822      2.00000
      4     -32.5527      2.00000
      5     -32.5402      2.00000
      6     -32.5243      2.00000
      7     -32.4502      2.00000
      8     -32.4435      2.00000
      9     -32.2602      2.00000
     10     -32.1302      2.00000
     11     -32.1166      2.00000
     12     -32.0894      2.00000
     13     -16.0931      2.00000
     14     -16.0129      2.00000
     15     -15.8600      2.00000
     16     -15.8012      2.00000
     17     -15.7397      2.00000
     18     -15.7334      2.00000
     19     -15.7177      2.00000
     20     -15.6968      2.00000
     21     -15.6240      2.00000
     22     -15.6029      2.00000
     23     -15.5584      2.00000
     24     -15.5458      2.00000
     25     -15.5316      2.00000
     26     -15.4936      2.00000
     27     -15.4709      2.00000
     28     -15.4583      2.00000
     29     -15.4431      2.00000
     30     -15.4255      2.00000
     31     -15.4105      2.00000
     32     -15.3616      2.00000
     33     -15.3532      2.00000
     34     -15.3511      2.00000
     35     -15.3473      2.00000
     36     -15.2755      2.00000
     37     -15.2589      2.00000
     38     -15.2052      2.00000
     39     -15.1489      2.00000
     40     -15.1118      2.00000
     41     -15.0829      2.00000
     42     -15.0441      2.00000
     43     -15.0254      2.00000
     44     -15.0091      2.00000
     45     -14.9276      2.00000
     46     -14.9140      2.00000
     47     -14.8442      2.00000
     48     -14.7811      2.00000
     49     -10.4867      2.00000
     50     -10.3792      2.00000
     51     -10.0855      2.00000
     52     -10.0794      2.00000
     53      -9.8968      2.00000
     54      -9.7902      2.00000
     55      -9.6280      2.00000
     56      -9.5920      2.00000
     57      -9.5619      2.00000
     58      -9.4276      2.00000
     59      -9.3074      2.00000
     60      -9.1971      2.00000
     61      -9.1079      2.00000
     62      -9.0739      2.00000
     63      -8.9403      2.00000
     64      -8.9302      2.00000
     65      -8.7322      2.00000
     66      -8.7087      2.00000
     67      -2.4592      2.00000
     68      -2.3527      2.00000
     69      -2.0842      2.00000
     70      -2.0713      2.00000
     71      -1.8545      2.00000
     72      -1.7927      2.00000
     73      -1.7165      2.00000
     74      -1.5971      2.00000
     75      -1.5730      2.00000
     76      -1.5442      2.00000
     77      -1.4441      2.00000
     78      -1.4047      2.00000
     79      -1.3031      2.00000
     80      -1.2542      2.00000
     81      -1.1416      2.00000
     82      -1.0894      2.00000
     83      -1.0482      2.00000
     84      -0.9188      2.00000
     85      -0.8493      2.00000
     86      -0.8135      2.00000
     87      -0.7005      2.00000
     88      -0.6241      2.00000
     89      -0.5721      2.00000
     90      -0.5564      2.00000
     91      -0.5229      2.00000
     92      -0.4451      2.00000
     93      -0.4061      2.00000
     94      -0.3297      2.00000
     95      -0.3032      2.00000
     96      -0.2462      2.00000
     97      -0.1869      2.00000
     98      -0.1241      2.00000
     99      -0.0662      2.00000
    100       0.0482      2.00000
    101       0.0811      2.00000
    102       0.0926      2.00000
    103       0.1540      2.00000
    104       0.2396      2.00000
    105       0.2928      2.00000
    106       0.3335      2.00000
    107       0.3614      2.00000
    108       0.3918      2.00000
    109       0.4926      2.00000
    110       0.5595      2.00000
    111       0.6212      2.00000
    112       0.6955      2.00000
    113       0.7451      2.00000
    114       0.7704      2.00000
    115       0.8844      2.00000
    116       0.9712      2.00000
    117       1.0856      2.00000
    118       1.1260      2.00000
    119       1.4172      2.00000
    120       1.5080      2.00000
    121       2.2077      2.04234
    122       2.2272      2.05134
    123       2.2752      2.06920
    124       2.3492      2.03372
    125       2.5261      1.08297
    126       2.5484      0.89506
    127       2.5978      0.50363
    128       2.6022      0.47187
    129       2.6091      0.42482
    130       2.6315      0.28474
    131       2.6401      0.23767
    132       2.6531      0.17315
    133       2.6622      0.13284
    134       2.6702      0.10124
    135       2.6770      0.07672
    136       2.6808      0.06406
    137       2.6893      0.03792
    138       2.6991      0.01222
    139       2.7054     -0.00222
    140       2.7088     -0.00938
    141       2.7142     -0.01973
    142       2.7207     -0.03056
    143       2.7274     -0.04023
    144       2.7305     -0.04414
    145       2.7414     -0.05542
    146       2.7474     -0.06021
    147       2.7519     -0.06310
    148       2.7583     -0.06633
    149       2.7646     -0.06862
    150       2.7667     -0.06921
    151       2.7946     -0.06960
    152       2.8382     -0.05428

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6793      2.00000
      2     -32.6591      2.00000
      3     -32.5789      2.00000
      4     -32.5526      2.00000
      5     -32.5401      2.00000
      6     -32.5276      2.00000
      7     -32.4501      2.00000
      8     -32.4435      2.00000
      9     -32.2595      2.00000
     10     -32.1303      2.00000
     11     -32.1166      2.00000
     12     -32.0900      2.00000
     13     -16.0664      2.00000
     14     -16.0143      2.00000
     15     -15.8407      2.00000
     16     -15.8361      2.00000
     17     -15.7332      2.00000
     18     -15.7271      2.00000
     19     -15.6794      2.00000
     20     -15.6673      2.00000
     21     -15.6229      2.00000
     22     -15.5999      2.00000
     23     -15.5587      2.00000
     24     -15.5337      2.00000
     25     -15.5144      2.00000
     26     -15.5123      2.00000
     27     -15.4822      2.00000
     28     -15.4654      2.00000
     29     -15.4466      2.00000
     30     -15.4354      2.00000
     31     -15.4129      2.00000
     32     -15.3910      2.00000
     33     -15.3593      2.00000
     34     -15.3561      2.00000
     35     -15.3452      2.00000
     36     -15.3379      2.00000
     37     -15.2326      2.00000
     38     -15.1960      2.00000
     39     -15.1025      2.00000
     40     -15.0880      2.00000
     41     -15.0740      2.00000
     42     -15.0513      2.00000
     43     -15.0311      2.00000
     44     -15.0122      2.00000
     45     -14.9765      2.00000
     46     -14.9350      2.00000
     47     -14.8571      2.00000
     48     -14.7916      2.00000
     49     -10.4292      2.00000
     50     -10.3726      2.00000
     51     -10.0738      2.00000
     52     -10.0646      2.00000
     53      -9.8308      2.00000
     54      -9.8285      2.00000
     55      -9.6274      2.00000
     56      -9.6121      2.00000
     57      -9.5560      2.00000
     58      -9.4383      2.00000
     59      -9.2796      2.00000
     60      -9.2451      2.00000
     61      -9.0962      2.00000
     62      -9.0768      2.00000
     63      -8.9570      2.00000
     64      -8.9503      2.00000
     65      -8.7338      2.00000
     66      -8.7224      2.00000
     67      -2.4830      2.00000
     68      -2.3852      2.00000
     69      -2.0157      2.00000
     70      -1.9661      2.00000
     71      -1.9305      2.00000
     72      -1.9035      2.00000
     73      -1.6703      2.00000
     74      -1.6320      2.00000
     75      -1.6061      2.00000
     76      -1.5548      2.00000
     77      -1.4507      2.00000
     78      -1.4325      2.00000
     79      -1.3538      2.00000
     80      -1.3370      2.00000
     81      -1.1939      2.00000
     82      -1.1677      2.00000
     83      -0.9332      2.00000
     84      -0.8989      2.00000
     85      -0.8344      2.00000
     86      -0.8225      2.00000
     87      -0.7757      2.00000
     88      -0.7499      2.00000
     89      -0.6081      2.00000
     90      -0.5979      2.00000
     91      -0.5191      2.00000
     92      -0.4807      2.00000
     93      -0.4308      2.00000
     94      -0.3748      2.00000
     95      -0.2641      2.00000
     96      -0.2272      2.00000
     97      -0.0793      2.00000
     98      -0.0442      2.00000
     99      -0.0284      2.00000
    100       0.0197      2.00000
    101       0.0753      2.00000
    102       0.0944      2.00000
    103       0.2151      2.00000
    104       0.2633      2.00000
    105       0.3213      2.00000
    106       0.3477      2.00000
    107       0.3935      2.00000
    108       0.4099      2.00000
    109       0.5751      2.00000
    110       0.5869      2.00000
    111       0.6011      2.00000
    112       0.6297      2.00000
    113       0.8110      2.00000
    114       0.8384      2.00000
    115       0.9253      2.00000
    116       0.9552      2.00000
    117       1.1039      2.00000
    118       1.1389      2.00000
    119       1.4320      2.00000
    120       1.4612      2.00000
    121       2.2176      2.04691
    122       2.2412      2.05760
    123       2.3322      2.05394
    124       2.4896      1.38105
    125       2.5050      1.25852
    126       2.5600      0.79791
    127       2.5701      0.71572
    128       2.6022      0.47240
    129       2.6113      0.41013
    130       2.6149      0.38618
    131       2.6427      0.22394
    132       2.6537      0.17049
    133       2.6590      0.14659
    134       2.6695      0.10391
    135       2.6840      0.05389
    136       2.6893      0.03804
    137       2.6939      0.02524
    138       2.6962      0.01924
    139       2.7032      0.00264
    140       2.7124     -0.01647
    141       2.7155     -0.02193
    142       2.7215     -0.03181
    143       2.7287     -0.04184
    144       2.7327     -0.04668
    145       2.7356     -0.04988
    146       2.7436     -0.05729
    147       2.7486     -0.06099
    148       2.7561     -0.06533
    149       2.7619     -0.06776
    150       2.7672     -0.06933
    151       2.7957     -0.06939
    152       2.8360     -0.05529

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6875      2.00000
      2     -32.6508      2.00000
      3     -32.5851      2.00000
      4     -32.5527      2.00000
      5     -32.5402      2.00000
      6     -32.5213      2.00000
      7     -32.4502      2.00000
      8     -32.4435      2.00000
      9     -32.2608      2.00000
     10     -32.1300      2.00000
     11     -32.1165      2.00000
     12     -32.0887      2.00000
     13     -16.1119      2.00000
     14     -16.0254      2.00000
     15     -15.8564      2.00000
     16     -15.7787      2.00000
     17     -15.7521      2.00000
     18     -15.7355      2.00000
     19     -15.7265      2.00000
     20     -15.7195      2.00000
     21     -15.6382      2.00000
     22     -15.6159      2.00000
     23     -15.5852      2.00000
     24     -15.5612      2.00000
     25     -15.5279      2.00000
     26     -15.4858      2.00000
     27     -15.4714      2.00000
     28     -15.4319      2.00000
     29     -15.4209      2.00000
     30     -15.4070      2.00000
     31     -15.3957      2.00000
     32     -15.3758      2.00000
     33     -15.3557      2.00000
     34     -15.3490      2.00000
     35     -15.3277      2.00000
     36     -15.2975      2.00000
     37     -15.2250      2.00000
     38     -15.2082      2.00000
     39     -15.1535      2.00000
     40     -15.1248      2.00000
     41     -15.1032      2.00000
     42     -15.0413      2.00000
     43     -15.0141      2.00000
     44     -15.0025      2.00000
     45     -14.9130      2.00000
     46     -14.9025      2.00000
     47     -14.8329      2.00000
     48     -14.7622      2.00000
     49     -10.5168      2.00000
     50     -10.4137      2.00000
     51     -10.1148      2.00000
     52     -10.0832      2.00000
     53      -9.9228      2.00000
     54      -9.7770      2.00000
     55      -9.6298      2.00000
     56      -9.5917      2.00000
     57      -9.5450      2.00000
     58      -9.4146      2.00000
     59      -9.2773      2.00000
     60      -9.2594      2.00000
     61      -9.1024      2.00000
     62      -9.0482      2.00000
     63      -8.9326      2.00000
     64      -8.8982      2.00000
     65      -8.7188      2.00000
     66      -8.7088      2.00000
     67      -2.4204      2.00000
     68      -2.3182      2.00000
     69      -2.1569      2.00000
     70      -2.1039      2.00000
     71      -1.8212      2.00000
     72      -1.7788      2.00000
     73      -1.6793      2.00000
     74      -1.6170      2.00000
     75      -1.5636      2.00000
     76      -1.5049      2.00000
     77      -1.3880      2.00000
     78      -1.2928      2.00000
     79      -1.2772      2.00000
     80      -1.2236      2.00000
     81      -1.1151      2.00000
     82      -1.0976      2.00000
     83      -0.9978      2.00000
     84      -0.8477      2.00000
     85      -0.8186      2.00000
     86      -0.8074      2.00000
     87      -0.7617      2.00000
     88      -0.6449      2.00000
     89      -0.6421      2.00000
     90      -0.6002      2.00000
     91      -0.5033      2.00000
     92      -0.4426      2.00000
     93      -0.3253      2.00000
     94      -0.2690      2.00000
     95      -0.2356      2.00000
     96      -0.1975      2.00000
     97      -0.1887      2.00000
     98      -0.1365      2.00000
     99      -0.0838      2.00000
    100      -0.0693      2.00000
    101       0.0393      2.00000
    102       0.0848      2.00000
    103       0.1627      2.00000
    104       0.2460      2.00000
    105       0.3026      2.00000
    106       0.3274      2.00000
    107       0.3609      2.00000
    108       0.3899      2.00000
    109       0.4661      2.00000
    110       0.5180      2.00000
    111       0.5488      2.00000
    112       0.6228      2.00000
    113       0.6397      2.00000
    114       0.7654      2.00000
    115       0.8264      2.00000
    116       0.9647      2.00000
    117       1.0462      2.00000
    118       1.1389      2.00000
    119       1.4511      2.00000
    120       1.5325      2.00000
    121       2.0887      2.00692
    122       2.2197      2.04787
    123       2.2359      2.05529
    124       2.3509      2.03115
    125       2.4989      1.30753
    126       2.5669      0.74146
    127       2.5720      0.70073
    128       2.5982      0.50088
    129       2.6190      0.36013
    130       2.6285      0.30225
    131       2.6431      0.22176
    132       2.6503      0.18600
    133       2.6610      0.13812
    134       2.6655      0.11937
    135       2.6737      0.08827
    136       2.6858      0.04831
    137       2.6930      0.02777
    138       2.6993      0.01153
    139       2.7076     -0.00687
    140       2.7126     -0.01673
    141       2.7154     -0.02180
    142       2.7187     -0.02740
    143       2.7325     -0.04647
    144       2.7386     -0.05287
    145       2.7437     -0.05736
    146       2.7534     -0.06393
    147       2.7554     -0.06499
    148       2.7609     -0.06738
    149       2.7687     -0.06967
    150       2.7749     -0.07063
    151       2.8430     -0.05213
    152       2.8662     -0.04142

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6840      2.00000
      2     -32.6543      2.00000
      3     -32.5822      2.00000
      4     -32.5527      2.00000
      5     -32.5401      2.00000
      6     -32.5243      2.00000
      7     -32.4502      2.00000
      8     -32.4435      2.00000
      9     -32.2602      2.00000
     10     -32.1302      2.00000
     11     -32.1166      2.00000
     12     -32.0894      2.00000
     13     -16.0931      2.00000
     14     -16.0124      2.00000
     15     -15.8606      2.00000
     16     -15.8020      2.00000
     17     -15.7354      2.00000
     18     -15.7301      2.00000
     19     -15.7234      2.00000
     20     -15.6864      2.00000
     21     -15.6215      2.00000
     22     -15.6078      2.00000
     23     -15.5733      2.00000
     24     -15.5508      2.00000
     25     -15.5287      2.00000
     26     -15.4978      2.00000
     27     -15.4768      2.00000
     28     -15.4592      2.00000
     29     -15.4377      2.00000
     30     -15.4178      2.00000
     31     -15.4045      2.00000
     32     -15.3706      2.00000
     33     -15.3576      2.00000
     34     -15.3509      2.00000
     35     -15.3435      2.00000
     36     -15.2731      2.00000
     37     -15.2581      2.00000
     38     -15.1991      2.00000
     39     -15.1453      2.00000
     40     -15.1037      2.00000
     41     -15.0836      2.00000
     42     -15.0460      2.00000
     43     -15.0261      2.00000
     44     -15.0101      2.00000
     45     -14.9293      2.00000
     46     -14.9168      2.00000
     47     -14.8465      2.00000
     48     -14.7818      2.00000
     49     -10.4739      2.00000
     50     -10.3897      2.00000
     51     -10.0919      2.00000
     52     -10.0753      2.00000
     53      -9.8989      2.00000
     54      -9.7987      2.00000
     55      -9.6283      2.00000
     56      -9.5989      2.00000
     57      -9.5462      2.00000
     58      -9.4346      2.00000
     59      -9.2726      2.00000
     60      -9.2154      2.00000
     61      -9.1208      2.00000
     62      -9.0625      2.00000
     63      -8.9448      2.00000
     64      -8.9297      2.00000
     65      -8.7303      2.00000
     66      -8.7124      2.00000
     67      -2.4583      2.00000
     68      -2.3580      2.00000
     69      -2.0849      2.00000
     70      -2.0530      2.00000
     71      -1.8570      2.00000
     72      -1.8214      2.00000
     73      -1.7473      2.00000
     74      -1.6356      2.00000
     75      -1.5813      2.00000
     76      -1.4980      2.00000
     77      -1.3713      2.00000
     78      -1.3166      2.00000
     79      -1.2411      2.00000
     80      -1.2223      2.00000
     81      -1.1971      2.00000
     82      -1.1763      2.00000
     83      -1.0312      2.00000
     84      -0.9848      2.00000
     85      -0.8443      2.00000
     86      -0.7960      2.00000
     87      -0.7360      2.00000
     88      -0.7135      2.00000
     89      -0.6473      2.00000
     90      -0.5530      2.00000
     91      -0.4881      2.00000
     92      -0.4297      2.00000
     93      -0.3906      2.00000
     94      -0.3569      2.00000
     95      -0.2985      2.00000
     96      -0.2072      2.00000
     97      -0.1921      2.00000
     98      -0.0977      2.00000
     99      -0.0814      2.00000
    100       0.0731      2.00000
    101       0.0911      2.00000
    102       0.1871      2.00000
    103       0.2118      2.00000
    104       0.2919      2.00000
    105       0.3039      2.00000
    106       0.3316      2.00000
    107       0.3508      2.00000
    108       0.4171      2.00000
    109       0.4571      2.00000
    110       0.5059      2.00000
    111       0.5560      2.00000
    112       0.6182      2.00000
    113       0.7283      2.00000
    114       0.7996      2.00000
    115       0.8511      2.00000
    116       0.9996      2.00000
    117       1.0879      2.00000
    118       1.1411      2.00000
    119       1.4358      2.00000
    120       1.5010      2.00000
    121       2.2036      2.04048
    122       2.2302      2.05272
    123       2.2823      2.07036
    124       2.3429      2.04228
    125       2.5238      1.10253
    126       2.5582      0.81271
    127       2.5961      0.51598
    128       2.5980      0.50196
    129       2.6108      0.41286
    130       2.6291      0.29866
    131       2.6419      0.22801
    132       2.6530      0.17368
    133       2.6621      0.13333
    134       2.6701      0.10165
    135       2.6729      0.09130
    136       2.6829      0.05709
    137       2.6925      0.02903
    138       2.7020      0.00521
    139       2.7055     -0.00258
    140       2.7089     -0.00968
    141       2.7129     -0.01730
    142       2.7153     -0.02157
    143       2.7265     -0.03895
    144       2.7331     -0.04720
    145       2.7389     -0.05313
    146       2.7460     -0.05914
    147       2.7467     -0.05968
    148       2.7511     -0.06263
    149       2.7643     -0.06853
    150       2.7739     -0.07051
    151       2.7849     -0.07080
    152       2.8438     -0.05174

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6792      2.00000
      2     -32.6591      2.00000
      3     -32.5789      2.00000
      4     -32.5526      2.00000
      5     -32.5401      2.00000
      6     -32.5276      2.00000
      7     -32.4501      2.00000
      8     -32.4434      2.00000
      9     -32.2595      2.00000
     10     -32.1303      2.00000
     11     -32.1166      2.00000
     12     -32.0900      2.00000
     13     -16.0662      2.00000
     14     -16.0139      2.00000
     15     -15.8419      2.00000
     16     -15.8369      2.00000
     17     -15.7295      2.00000
     18     -15.7244      2.00000
     19     -15.6780      2.00000
     20     -15.6658      2.00000
     21     -15.6236      2.00000
     22     -15.5996      2.00000
     23     -15.5618      2.00000
     24     -15.5354      2.00000
     25     -15.5187      2.00000
     26     -15.5151      2.00000
     27     -15.4872      2.00000
     28     -15.4699      2.00000
     29     -15.4439      2.00000
     30     -15.4354      2.00000
     31     -15.4166      2.00000
     32     -15.3916      2.00000
     33     -15.3565      2.00000
     34     -15.3560      2.00000
     35     -15.3439      2.00000
     36     -15.3367      2.00000
     37     -15.2218      2.00000
     38     -15.1853      2.00000
     39     -15.1064      2.00000
     40     -15.0889      2.00000
     41     -15.0733      2.00000
     42     -15.0532      2.00000
     43     -15.0323      2.00000
     44     -15.0116      2.00000
     45     -14.9767      2.00000
     46     -14.9372      2.00000
     47     -14.8582      2.00000
     48     -14.7930      2.00000
     49     -10.4290      2.00000
     50     -10.3721      2.00000
     51     -10.0742      2.00000
     52     -10.0640      2.00000
     53      -9.8305      2.00000
     54      -9.8263      2.00000
     55      -9.6303      2.00000
     56      -9.6141      2.00000
     57      -9.5604      2.00000
     58      -9.4416      2.00000
     59      -9.2717      2.00000
     60      -9.2370      2.00000
     61      -9.0994      2.00000
     62      -9.0779      2.00000
     63      -8.9574      2.00000
     64      -8.9500      2.00000
     65      -8.7348      2.00000
     66      -8.7237      2.00000
     67      -2.4851      2.00000
     68      -2.3876      2.00000
     69      -2.0215      2.00000
     70      -1.9601      2.00000
     71      -1.9269      2.00000
     72      -1.8945      2.00000
     73      -1.6799      2.00000
     74      -1.6603      2.00000
     75      -1.6489      2.00000
     76      -1.6180      2.00000
     77      -1.3519      2.00000
     78      -1.3259      2.00000
     79      -1.3192      2.00000
     80      -1.3042      2.00000
     81      -1.1972      2.00000
     82      -1.1816      2.00000
     83      -0.9544      2.00000
     84      -0.9457      2.00000
     85      -0.8890      2.00000
     86      -0.8757      2.00000
     87      -0.7560      2.00000
     88      -0.7155      2.00000
     89      -0.6234      2.00000
     90      -0.5995      2.00000
     91      -0.5177      2.00000
     92      -0.4668      2.00000
     93      -0.4101      2.00000
     94      -0.3820      2.00000
     95      -0.3169      2.00000
     96      -0.3015      2.00000
     97      -0.0725      2.00000
     98      -0.0430      2.00000
     99       0.0140      2.00000
    100       0.0214      2.00000
    101       0.0917      2.00000
    102       0.1167      2.00000
    103       0.2146      2.00000
    104       0.2526      2.00000
    105       0.3729      2.00000
    106       0.3771      2.00000
    107       0.4208      2.00000
    108       0.4517      2.00000
    109       0.5419      2.00000
    110       0.5625      2.00000
    111       0.6108      2.00000
    112       0.6493      2.00000
    113       0.7820      2.00000
    114       0.7873      2.00000
    115       0.9201      2.00000
    116       0.9507      2.00000
    117       1.1027      2.00000
    118       1.1320      2.00000
    119       1.4349      2.00000
    120       1.4621      2.00000
    121       2.2106      2.04368
    122       2.2404      2.05726
    123       2.3284      2.05722
    124       2.4992      1.30533
    125       2.5077      1.23665
    126       2.5594      0.80320
    127       2.5670      0.74073
    128       2.6033      0.46440
    129       2.6078      0.43325
    130       2.6143      0.39014
    131       2.6393      0.24182
    132       2.6526      0.17530
    133       2.6617      0.13490
    134       2.6695      0.10368
    135       2.6750      0.08352
    136       2.6912      0.03248
    137       2.6922      0.02977
    138       2.6930      0.02779
    139       2.7079     -0.00758
    140       2.7095     -0.01079
    141       2.7150     -0.02103
    142       2.7186     -0.02721
    143       2.7246     -0.03629
    144       2.7277     -0.04058
    145       2.7355     -0.04981
    146       2.7396     -0.05381
    147       2.7419     -0.05586
    148       2.7485     -0.06097
    149       2.7633     -0.06822
    150       2.7660     -0.06902
    151       2.7743     -0.07057
    152       2.8307     -0.05761


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.346 -18.234   0.018  -0.124   0.046  -0.012   0.074  -0.027
-18.234   9.375  -0.009   0.059  -0.022   0.007  -0.046   0.017
  0.018  -0.009  13.370   0.003   0.000  -6.373  -0.003   0.001
 -0.124   0.059   0.003  13.361   0.002  -0.003  -6.355  -0.004
  0.046  -0.022   0.000   0.002  13.360   0.001  -0.004  -6.361
 -0.012   0.007  -6.373  -0.003   0.001  14.249   0.004   0.000
  0.074  -0.046  -0.003  -6.355  -0.004   0.004  14.233   0.003
 -0.027   0.017   0.001  -0.004  -6.361   0.000   0.003  14.236
  0.001   0.000   0.017  -0.002   0.005  -0.007   0.000  -0.004
  0.003  -0.000  -0.038   0.006  -0.002   0.017  -0.004   0.000
 -0.001   0.001  -0.003  -0.047  -0.010   0.002   0.020   0.004
  0.001  -0.000  -0.002   0.013  -0.040   0.000  -0.006   0.017
 -0.004   0.001  -0.006  -0.001   0.015   0.004   0.000  -0.006
 -0.002  -0.000  -0.031   0.003  -0.010   0.015  -0.000   0.007
 -0.005   0.001   0.073  -0.012   0.003  -0.036   0.007  -0.000
  0.003  -0.001   0.006   0.088   0.019  -0.004  -0.042  -0.009
 -0.003   0.001   0.003  -0.026   0.075  -0.000   0.012  -0.037
  0.008  -0.002   0.011   0.001  -0.027  -0.007  -0.000   0.013
  0.001  -0.000  -0.003   0.001  -0.004   0.002  -0.001  -0.000
  0.002   0.000   0.003   0.000   0.002  -0.000  -0.003  -0.002
  0.000  -0.000  -0.010   0.000   0.004   0.003  -0.001  -0.002
  0.002  -0.000  -0.001  -0.008  -0.003   0.002  -0.001   0.001
 -0.000   0.000   0.004   0.005  -0.008  -0.002  -0.002   0.001
  0.001  -0.000   0.000   0.001   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.005   0.001   0.002   0.001  -0.001  -0.002
  0.001  -0.000  -0.003   0.001  -0.004   0.002  -0.001  -0.000
  0.002   0.000   0.002   0.000   0.002  -0.000  -0.003  -0.002
  0.000  -0.000  -0.010   0.000   0.004   0.003  -0.001  -0.002
  0.002  -0.000  -0.001  -0.008  -0.003   0.002  -0.001   0.001
 -0.000   0.000   0.004   0.005  -0.008  -0.002  -0.002   0.001
  0.001  -0.000   0.000   0.001   0.005   0.001  -0.001  -0.002
  0.002  -0.001   0.005   0.001   0.002   0.001  -0.001  -0.002
 total augmentation occupancy for first ion, spin component:           1
  1.982  -0.048   0.000  -0.008   0.004  -0.001  -0.005   0.001   0.008   0.002   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.048   0.579  -0.018  -0.137   0.033   0.004   0.024  -0.004  -0.039   0.013  -0.069   0.079  -0.026  -0.006  -0.000  -0.010
  0.000  -0.018   2.020  -0.003  -0.008  -0.009   0.001   0.005   0.007  -0.072   0.017  -0.032   0.030  -0.002  -0.006   0.002
 -0.008  -0.137  -0.003   2.005   0.003   0.001   0.002  -0.003  -0.032  -0.005  -0.082  -0.007  -0.002  -0.004  -0.001  -0.006
  0.004   0.033  -0.008   0.003   2.020   0.005  -0.003  -0.008  -0.005  -0.032  -0.035  -0.079   0.038  -0.001  -0.004  -0.002
 -0.001   0.004  -0.009   0.001   0.005   0.007  -0.000  -0.001  -0.002   0.016  -0.005   0.012  -0.008  -0.000   0.003  -0.001
 -0.005   0.024   0.001   0.002  -0.003  -0.000   0.004   0.001   0.012  -0.000   0.019   0.006   0.002   0.002  -0.000   0.003
  0.001  -0.004   0.005  -0.003  -0.008  -0.001   0.001   0.006   0.001   0.012   0.012   0.020  -0.010   0.000   0.002   0.002
  0.008  -0.039   0.007  -0.032  -0.005  -0.002   0.012   0.001   0.335  -0.009   0.126   0.054   0.044   0.049  -0.001   0.020
  0.002   0.013  -0.072  -0.005  -0.032   0.016  -0.000   0.012  -0.009   0.302  -0.014   0.101   0.039  -0.001   0.044  -0.002
  0.012  -0.069   0.017  -0.082  -0.035  -0.005   0.019   0.012   0.126  -0.014   0.329   0.039   0.033   0.021  -0.002   0.045
 -0.005   0.079  -0.032  -0.007  -0.079   0.012   0.006   0.020   0.054   0.101   0.039   0.321   0.058   0.007   0.017   0.006
  0.001  -0.026   0.030  -0.002   0.038  -0.008   0.002  -0.010   0.044   0.039   0.033   0.058   0.473   0.006   0.008   0.004
  0.002  -0.006  -0.002  -0.004  -0.001  -0.000   0.002   0.000   0.049  -0.001   0.021   0.007   0.006   0.008  -0.000   0.003
  0.001  -0.000  -0.006  -0.001  -0.004   0.003  -0.000   0.002  -0.001   0.044  -0.002   0.017   0.008  -0.000   0.007  -0.000
  0.001  -0.010   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.020  -0.002   0.045   0.006   0.004   0.003  -0.000   0.007
  0.000   0.013  -0.003  -0.002  -0.005   0.002   0.001   0.003   0.007   0.017   0.006   0.046   0.011   0.001   0.003   0.001
 -0.001  -0.003   0.005   0.000   0.003  -0.001   0.000  -0.001   0.007   0.007   0.005   0.010   0.064   0.001   0.001   0.001
 -0.014   0.049  -0.015   0.027  -0.073   0.009  -0.015   0.006  -0.132  -0.039  -0.155  -0.151  -0.293  -0.021  -0.007  -0.022
  0.035  -0.382   0.005  -0.015   0.003   0.006  -0.030  -0.012  -0.281  -0.008  -0.161  -0.094   0.007  -0.044   0.001  -0.024
 -0.011   0.109  -0.150  -0.025   0.080   0.025   0.004  -0.039  -0.006  -0.308  -0.015  -0.234  -0.218  -0.000  -0.051  -0.001
  0.001   0.057   0.016  -0.155  -0.026  -0.003   0.016   0.006   0.131   0.029  -0.104  -0.005   0.008   0.020   0.002  -0.016
  0.017  -0.257   0.081   0.056  -0.134  -0.039  -0.017   0.013  -0.069  -0.235  -0.034  -0.359  -0.262  -0.011  -0.037  -0.006
  0.001  -0.060   0.048  -0.001   0.074  -0.020  -0.004  -0.027   0.004  -0.155  -0.011  -0.213  -0.172   0.000  -0.026  -0.002
 -0.020   0.041   0.140   0.031  -0.003  -0.037  -0.014  -0.001  -0.105   0.141  -0.140   0.011   0.398  -0.020   0.025  -0.021
  0.015  -0.051   0.029  -0.033   0.081  -0.014   0.017  -0.008   0.176   0.044   0.174   0.175   0.343   0.026   0.008   0.025
 -0.038   0.425  -0.003   0.009  -0.013  -0.007   0.033   0.016   0.324   0.003   0.182   0.113  -0.007   0.051  -0.001   0.027
  0.012  -0.127   0.180   0.029  -0.098  -0.034  -0.006   0.045   0.030   0.352   0.004   0.271   0.249   0.002   0.059   0.000
 -0.001  -0.049  -0.017   0.172   0.034   0.003  -0.019  -0.008  -0.163  -0.031   0.140  -0.003  -0.011  -0.024  -0.002   0.020
 -0.020   0.301  -0.098  -0.063   0.153   0.045   0.018  -0.017   0.092   0.263   0.004   0.414   0.306   0.014   0.042   0.004
 -0.002   0.075  -0.058  -0.000  -0.090   0.023   0.004   0.031  -0.000   0.182   0.016   0.247   0.186   0.000   0.030   0.002
  0.020  -0.043  -0.163  -0.036  -0.002   0.044   0.016   0.003   0.130  -0.149   0.144   0.005  -0.515   0.023  -0.027   0.022


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0445: real time      0.0445
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7607: real time      0.7607
    STRESS:  cpu time      1.0860: real time      1.0861
    FORCOR:  cpu time      0.0207: real time      0.0207
    FORHAR:  cpu time      0.0064: real time      0.0064
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5482.88970  5670.29629-15774.82774    16.15839   -11.04312    20.14359
  Hartree 10735.48424 10850.89222 -8825.92058   -36.67911    -4.37598    14.79364
  E(xc)   -1030.21238 -1029.90431 -1033.71270    -0.31351     0.08747    -0.03682
  Local  -21017.15046-21417.60673 19868.87223    28.28873    16.01250   -34.74853
  n-local  2295.00484  2292.76918  2307.62153    16.26631    -4.45456     4.48010
  augment  -528.62037  -526.84242  -527.87377     5.05160    -1.85040     0.94790
  Kinetic  3910.32038  3910.06314  3882.74793     3.87630    -0.99709    -1.79425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     361.42659   263.37801   410.61755    32.64870    -6.62119     3.78563
  in kB     461.56062   336.34746   524.38004    41.69410    -8.45561     4.83445
  external pressure =      440.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.566E+02 0.150E+02 0.671E+03   0.426E+02 0.438E+02 -.649E+03   0.221E+01 -.377E+00 -.529E+01   0.108E+02 -.573E+02 -.157E+02
   -.815E+02 0.417E+02 -.668E+03   0.649E+02 0.178E+02 0.646E+03   0.278E+01 -.289E+01 0.502E+01   0.133E+02 -.564E+02 0.161E+02
   0.610E+02 0.659E+02 0.255E+01   -.494E+02 0.185E+02 -.192E+01   -.307E+01 -.269E+01 0.385E-01   -.846E+01 -.809E+02 -.107E+01
   -.413E+02 -.249E+02 0.661E+03   0.443E+02 -.390E+02 -.645E+03   0.223E+01 0.147E+00 -.529E+01   -.585E+01 0.625E+02 -.937E+01
   -.702E+02 -.764E+02 -.656E+03   0.737E+02 0.921E+01 0.641E+03   0.351E+01 0.432E+01 0.500E+01   -.702E+01 0.631E+02 0.928E+01
   0.502E+02 -.545E+02 -.658E+01   -.513E+02 0.787E+01 0.792E+01   -.333E+01 0.399E+01 0.423E+00   0.419E+01 0.433E+02 -.204E+01
   0.138E+02 0.241E+01 0.672E+03   -.148E+02 0.883E+01 -.670E+03   -.220E+00 0.176E+01 -.527E+01   0.143E+01 -.136E+02 0.451E+01
   0.727E+01 0.503E+01 -.664E+03   -.752E+01 0.614E+01 0.663E+03   -.297E+00 0.200E+01 0.687E+01   0.797E+00 -.136E+02 -.735E+01
   0.132E+02 -.169E+02 -.405E+01   -.130E+02 0.180E+02 0.876E+01   -.118E+01 0.150E+01 0.641E-01   0.950E+00 -.243E+01 -.361E+01
   0.173E+02 0.288E+02 0.663E+03   -.164E+02 -.269E+02 -.662E+03   -.337E+00 -.167E+01 -.506E+01   -.281E+00 0.477E+00 0.601E+01
   0.248E+02 0.477E+02 -.648E+03   -.233E+02 -.451E+02 0.649E+03   -.120E+01 -.295E+01 0.696E+01   -.426E+00 0.214E+00 -.875E+01
   0.126E+02 -.397E+02 0.639E+00   -.139E+02 -.373E+01 -.244E+01   0.519E+00 0.588E+00 0.147E+01   0.812E+00 0.422E+02 -.233E+00
   -.238E+02 -.560E+02 0.400E+03   -.714E+01 0.562E+02 -.366E+03   -.927E-01 -.954E+00 0.950E+00   0.313E+02 0.308E+00 -.345E+02
   -.135E+02 -.758E+02 -.396E+03   -.164E+02 0.776E+02 0.364E+03   -.107E+01 0.104E+01 -.187E+00   0.306E+02 -.239E+01 0.318E+02
   -.443E+01 0.715E+01 0.195E+02   0.425E+01 0.248E+01 -.179E+02   0.889E+00 0.372E+00 -.186E+01   -.527E+00 -.986E+01 -.744E+00
   0.303E+02 0.203E+02 0.402E+03   -.341E+01 -.513E+02 -.365E+03   0.508E+00 0.742E+00 0.104E+01   -.266E+02 0.304E+02 -.369E+02
   0.352E+02 0.525E+02 -.400E+03   -.819E+01 -.845E+02 0.363E+03   -.484E+00 -.232E+01 -.569E+00   -.260E+02 0.331E+02 0.360E+02
   -.585E+01 0.249E+02 0.949E+01   0.447E+01 -.258E+02 -.753E+01   0.901E+00 -.723E+00 -.111E+01   0.797E+00 0.109E+01 -.142E+01
   0.460E+02 -.985E+01 0.375E+03   -.500E+02 -.151E+02 -.373E+03   0.130E+01 0.374E+00 0.293E+00   0.315E+01 0.253E+02 -.193E+01
   0.631E+02 -.664E+01 -.377E+03   -.665E+02 -.167E+02 0.376E+03   0.502E+00 -.871E+00 0.654E+00   0.285E+01 0.242E+02 0.716E+00
   -.109E+02 -.631E+01 -.761E+01   0.108E+02 -.121E+02 0.995E+01   0.149E+00 0.170E+00 -.707E+00   0.199E-01 0.184E+02 -.210E+01
   0.467E+02 0.348E+02 0.404E+03   -.516E+02 0.153E+02 -.372E+03   0.123E+01 -.382E+00 0.567E+00   0.407E+01 -.502E+02 -.324E+02
   0.585E+02 0.196E+02 -.403E+03   -.639E+02 0.291E+02 0.374E+03   0.407E+00 0.890E+00 0.651E+00   0.509E+01 -.492E+02 0.275E+02
   -.185E+02 0.816E+01 0.447E+01   0.128E+02 0.194E+02 -.278E+01   0.215E+00 0.108E+00 -.704E+00   0.569E+01 -.275E+02 -.144E+01
   -.247E+02 -.480E+01 -.183E+01   0.497E+02 0.392E+02 0.238E+01   0.101E+01 0.111E+01 -.362E+00   -.257E+02 -.352E+02 -.382E+00
   -.205E+02 -.683E+01 0.324E+03   0.260E+02 0.278E+02 -.324E+03   -.157E+01 -.149E+01 -.130E+01   -.458E+01 -.202E+02 0.786E+00
   -.191E+02 -.290E+02 -.333E+03   0.232E+02 0.484E+02 0.335E+03   -.135E+01 -.195E+00 0.668E+00   -.322E+01 -.195E+02 -.224E+01
   -.534E+02 -.195E+02 -.182E+01   0.464E+02 -.377E+02 0.291E+01   0.781E+00 -.151E+01 -.619E+00   0.630E+01 0.582E+02 -.754E+00
   -.240E+02 0.156E+02 0.315E+03   0.276E+02 -.304E+02 -.317E+03   -.156E+01 0.142E+01 -.119E+01   -.271E+01 0.141E+02 0.260E+01
   -.232E+02 0.438E+02 -.327E+03   0.260E+02 -.573E+02 0.331E+03   -.124E+01 0.362E+00 0.440E+00   -.190E+01 0.136E+02 -.410E+01
 -----------------------------------------------------------------------------------------------
   -.117E+02 0.618E+01 0.320E+02   0.746E-13 -.171E-12 0.114E-12   0.217E+01 0.187E+01 0.157E+01   0.886E+01 -.783E+01 -.319E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.908888      1.178787      0.775943
      1.80468      4.58966      4.37106        -0.437645      0.181730     -0.434101
      5.51077      3.24766      2.43913         0.096022      0.763968     -0.455753
      5.59290     10.85131      0.43811        -0.621870     -1.270027      0.763478
      5.50921     10.67076      4.34529        -0.013877      0.245867     -0.109072
      1.81526     12.02024      2.42992        -0.151899      0.619950     -0.325789
      0.94817      0.63679      0.43811         0.248667     -0.659486      1.534142
      0.96382      0.61680      4.29482         0.275604     -0.420402     -0.696889
      6.41792      6.99239      2.42237         0.008469      0.154683      1.101376
      4.66562     14.69641      0.43811         0.295895      0.675225      1.608324
      4.72352     14.82328      4.23230        -0.099018     -0.171099     -0.378958
      2.70665      8.28499      2.41929         0.110872     -0.611898     -0.624692
      1.06958      7.21918      0.43811         0.240833     -0.430185      0.928974
      1.18914      7.13506      4.38696        -0.323239      0.443338     -0.671266
      6.31322      0.47261      2.45091         0.202904      0.131637     -1.072741
      4.78703      8.11402      0.43811         0.751763      0.127593      1.048102
      4.83690      8.21371      4.39745         0.556764     -1.231505     -0.786090
      2.54217     14.92492      2.44101         0.336383     -0.480333     -0.633085
      2.71433     10.43072      0.43811         0.447124      0.665726      0.166994
      2.77760     10.56035      4.37929         0.027577     -0.033002      0.235581
      4.64714     12.58096      2.46868         0.078557      0.102578     -0.528185
      6.43178      4.90248      0.43811         0.444948     -0.379831      0.633770
      6.49718      4.72673      4.37989         0.078917      0.425247     -0.086000
      0.91540      2.73795      2.45099         0.184290      0.134926     -0.512767
      3.53084      5.35879      2.44551         0.276766      0.304174     -0.246986
      3.75909      2.19525      0.43811        -0.654926     -0.712504     -0.937876
      3.67239      2.11674      4.51293        -0.419813     -0.353626      0.513968
      7.26777      9.96685      2.44788         0.026509     -0.570163     -0.338157
      0.04164     13.13795      0.43811        -0.677841      0.688576     -0.900852
     -0.05014     13.25161      4.54589        -0.379847      0.480056      0.428608
 -----------------------------------------------------------------------------------
    total drift:                               -0.619472      0.222657      1.676942


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.55765661 eV

  energy  without entropy=     -191.61259912  energy(sigma->0) =     -191.57597078
 
 d Force = 0.1915996E+00[-0.211E-01, 0.404E+00]  d Energy =-0.4278129E+01 0.447E+01
 d Force = 0.1600429E+03[ 0.157E+03, 0.163E+03]  d Ewald  = 0.1600616E+03-0.187E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0254: real time      0.0254


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    361.42659     32.64870      3.78563
     32.64870    263.37801     -6.62119
      3.78563     -6.62119    410.61755
  FORCES: max atom, RMS     1.563498    0.646569
  FORCE total and by dimension    3.541402    1.231505
  Stress total and by dimension  608.976311  410.617552


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0055: real time      0.0201
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1951: real time      0.1951
     LOOP+:  cpu time    179.4044: real time    180.4109


--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0206
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time      2.1930: real time      2.1940
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0438
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2627: real time      2.2645

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) : 0.1788064E+01  (-0.2211335E+02)
 number of electron     251.9999984 magnetization 
 augmentation part      -27.9522590 magnetization 

 Broyden mixing:
  rms(total) = 0.28425E+01    rms(broyden)= 0.28415E+01
  rms(prec ) = 0.36337E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12382.09941525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.57163335
  PAW double counting   =     19420.60311555   -19088.58998253
  entropy T*S    EENTRO =        -0.09534278
  eigenvalues    EBANDS =     -2250.67568540
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.72668389 eV

  energy without entropy =     -189.63134111  energy(sigma->0) =     -189.69490296


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8385: real time      2.8411
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9100: real time      2.9237

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.7587381E+02  (-0.9838393E+02)
 number of electron     251.9999979 magnetization 
 augmentation part       -3.4381872 magnetization 

 Broyden mixing:
  rms(total) = 0.11782E+02    rms(broyden)= 0.11782E+02
  rms(prec ) = 0.17084E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1011
  0.1011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12420.80689548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91240166
  PAW double counting   =     19639.70692286   -19308.83127627
  entropy T*S    EENTRO =        -0.01632190
  eigenvalues    EBANDS =     -2287.12432208
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -265.60049804 eV

  energy without entropy =     -265.58417614  energy(sigma->0) =     -265.59505741


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0319
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8731: real time      2.8851
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9436: real time      2.9674

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.5676379E+02  (-0.7509043E+02)
 number of electron     251.9999986 magnetization 
 augmentation part      -13.1767404 magnetization 

 Broyden mixing:
  rms(total) = 0.73336E+01    rms(broyden)= 0.73332E+01
  rms(prec ) = 0.95911E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1339
  0.1573  0.1106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12453.60705929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.15117406
  PAW double counting   =     19679.26583579   -19351.66348826
  entropy T*S    EENTRO =        -0.05399905
  eigenvalues    EBANDS =     -2194.48816370
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -208.83670726 eV

  energy without entropy =     -208.78270821  energy(sigma->0) =     -208.81870758


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0141: real time      3.0212
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0856: real time      3.1048

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.2253205E+01  (-0.5838071E+02)
 number of electron     251.9999971 magnetization 
 augmentation part      -22.1268199 magnetization 

 Broyden mixing:
  rms(total) = 0.45356E+01    rms(broyden)= 0.45352E+01
  rms(prec ) = 0.59123E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1699
  0.2601  0.1363  0.1133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12468.66106043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.29209920
  PAW double counting   =     19762.27609297   -19437.96139706
  entropy T*S    EENTRO =        -0.16909895
  eigenvalues    EBANDS =     -2173.91913105
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -206.58350215 eV

  energy without entropy =     -206.41440319  energy(sigma->0) =     -206.52713583


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0299
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      2.8915: real time      2.9007
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0436: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9621: real time      2.9811

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.1807304E+01  (-0.3472763E+02)
 number of electron     251.9999976 magnetization 
 augmentation part      -27.7702840 magnetization 

 Broyden mixing:
  rms(total) = 0.50194E+01    rms(broyden)= 0.50192E+01
  rms(prec ) = 0.66100E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1652
  0.2618  0.1525  0.1525  0.0939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12486.03882996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32724027
  PAW double counting   =     19799.69241140   -19476.97616833
  entropy T*S    EENTRO =        -0.14429142
  eigenvalues    EBANDS =     -2156.81016169
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -208.39080656 eV

  energy without entropy =     -208.24651513  energy(sigma->0) =     -208.34270941


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0289
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8713: real time      2.8750
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9423: real time      2.9547

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.2140441E+01  (-0.2477393E+02)
 number of electron     251.9999972 magnetization 
 augmentation part      -28.5724211 magnetization 

 Broyden mixing:
  rms(total) = 0.43774E+01    rms(broyden)= 0.43772E+01
  rms(prec ) = 0.59854E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1605
  0.2508  0.1715  0.1715  0.1043  0.1043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12474.10112061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.30344186
  PAW double counting   =     19787.13205054   -19464.36989400
  entropy T*S    EENTRO =        -0.30119594
  eigenvalues    EBANDS =     -2170.75352296
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.53124793 eV

  energy without entropy =     -210.23005199  energy(sigma->0) =     -210.43084929


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8387: real time      2.8473
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9082: real time      2.9283

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.5271253E+01  (-0.1490601E+02)
 number of electron     251.9999975 magnetization 
 augmentation part      -29.7902124 magnetization 

 Broyden mixing:
  rms(total) = 0.31999E+01    rms(broyden)= 0.31997E+01
  rms(prec ) = 0.42557E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1737
  0.2625  0.2625  0.1703  0.1703  0.0883  0.0883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12467.22705272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.30036038
  PAW double counting   =     19761.39192614   -19438.38341652
  entropy T*S    EENTRO =        -0.23683618
  eigenvalues    EBANDS =     -2172.66396964
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -205.25999535 eV

  energy without entropy =     -205.02315917  energy(sigma->0) =     -205.18104996


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8773: real time      2.8999
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9488: real time      2.9830

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.1470359E+01  (-0.9200863E+01)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.7017866 magnetization 

 Broyden mixing:
  rms(total) = 0.52104E+01    rms(broyden)= 0.52104E+01
  rms(prec ) = 0.69337E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1703
  0.3118  0.3118  0.1618  0.1618  0.0840  0.0840  0.0771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12445.84902906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17782793
  PAW double counting   =     19733.50114866   -19409.44861007
  entropy T*S    EENTRO =        -0.01853541
  eigenvalues    EBANDS =     -2193.71143158
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -203.78963634 eV

  energy without entropy =     -203.77110093  energy(sigma->0) =     -203.78345787


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0312
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9478: real time      3.0033
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0176: real time      3.0842

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.2089711E+01  (-0.8218455E+01)
 number of electron     251.9999960 magnetization 
 augmentation part      -27.8099109 magnetization 

 Broyden mixing:
  rms(total) = 0.66003E+01    rms(broyden)= 0.66002E+01
  rms(prec ) = 0.87210E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1675
  0.3496  0.3496  0.1689  0.1689  0.0902  0.0902  0.0817  0.0409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12438.39757203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.14897681
  PAW double counting   =     19724.56084422   -19399.98705346
  entropy T*S    EENTRO =        -0.07342705
  eigenvalues    EBANDS =     -2203.69010945
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -205.87934779 eV

  energy without entropy =     -205.80592074  energy(sigma->0) =     -205.85487210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0393
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.9012: real time      2.9027
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9718: real time      2.9918

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.3466438E+01  (-0.4105846E+01)
 number of electron     251.9999975 magnetization 
 augmentation part      -28.5805548 magnetization 

 Broyden mixing:
  rms(total) = 0.58550E+01    rms(broyden)= 0.58549E+01
  rms(prec ) = 0.77705E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1553
  0.3648  0.3648  0.1600  0.1600  0.0956  0.0956  0.0743  0.0411  0.0411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12432.87597144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.14188014
  PAW double counting   =     19719.40034935   -19394.44042010
  entropy T*S    EENTRO =        -0.13241957
  eigenvalues    EBANDS =     -2206.06532181
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -202.41291025 eV

  energy without entropy =     -202.28049068  energy(sigma->0) =     -202.36877040


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0307: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8280: real time      2.8284
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9085: real time      2.9094

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.5233663E+01  (-0.1721446E+01)
 number of electron     251.9999968 magnetization 
 augmentation part      -31.1225936 magnetization 

 Broyden mixing:
  rms(total) = 0.32497E+01    rms(broyden)= 0.32496E+01
  rms(prec ) = 0.42600E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1414
  0.3601  0.3601  0.1561  0.1561  0.0991  0.0991  0.0702  0.0444  0.0444  0.0243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12426.10562779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.13121961
  PAW double counting   =     19710.23188754   -19384.99969415
  entropy T*S    EENTRO =        -0.03948442
  eigenvalues    EBANDS =     -2207.95654145
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -197.17924749 eV

  energy without entropy =     -197.13976306  energy(sigma->0) =     -197.16608601


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0329
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1382: real time      3.1390
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2105: real time      3.2228

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.8389129E+00  (-0.6357606E+00)
 number of electron     251.9999975 magnetization 
 augmentation part      -32.3317412 magnetization 

 Broyden mixing:
  rms(total) = 0.16788E+01    rms(broyden)= 0.16786E+01
  rms(prec ) = 0.21815E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1360
  0.3272  0.3272  0.1551  0.1551  0.1512  0.0842  0.0842  0.0729  0.0729  0.0408
  0.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12425.16560051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.11057630
  PAW double counting   =     19707.16704520   -19381.88646207
  entropy T*S    EENTRO =         0.06540427
  eigenvalues    EBANDS =     -2208.19029098
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.34033461 eV

  energy without entropy =     -196.40573888  energy(sigma->0) =     -196.36213603


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0343
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7995: real time      2.7999
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8724: real time      2.8847

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.9243196E+00  (-0.4108915E+00)
 number of electron     251.9999972 magnetization 
 augmentation part      -31.6320462 magnetization 

 Broyden mixing:
  rms(total) = 0.20790E+01    rms(broyden)= 0.20789E+01
  rms(prec ) = 0.26993E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1524
  0.3445  0.3445  0.2315  0.2315  0.1455  0.1455  0.0956  0.0956  0.0654  0.0654
  0.0412  0.0228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12417.87068550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98213955
  PAW double counting   =     19698.65463576   -19372.64718277
  entropy T*S    EENTRO =         0.00491179
  eigenvalues    EBANDS =     -2215.09882705
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.41601503 eV

  energy without entropy =     -195.42092682  energy(sigma->0) =     -195.41765229


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7205: real time      2.7212
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7909: real time      2.8028

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.7867579E+00  (-0.1882615E+00)
 number of electron     251.9999973 magnetization 
 augmentation part      -30.5337975 magnetization 

 Broyden mixing:
  rms(total) = 0.22240E+01    rms(broyden)= 0.22240E+01
  rms(prec ) = 0.28826E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1853
  0.4739  0.4739  0.3200  0.3200  0.1500  0.1500  0.1371  0.0930  0.0930  0.0744
  0.0587  0.0415  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12409.55246041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.85435374
  PAW double counting   =     19686.35411042   -19359.51814949
  entropy T*S    EENTRO =        -0.13580902
  eigenvalues    EBANDS =     -2223.19029555
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.62925713 eV

  energy without entropy =     -194.49344811  energy(sigma->0) =     -194.58398745


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0333
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7339: real time      2.7341
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8061: real time      2.8185

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.1144755E+01  (-0.4362971E+00)
 number of electron     251.9999977 magnetization 
 augmentation part      -29.5288533 magnetization 

 Broyden mixing:
  rms(total) = 0.18122E+01    rms(broyden)= 0.18119E+01
  rms(prec ) = 0.24018E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1901
  0.5462  0.5462  0.3387  0.3387  0.1497  0.1497  0.1436  0.0925  0.0925  0.0711
  0.0711  0.0573  0.0415  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12405.75067454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.81444373
  PAW double counting   =     19661.84976700   -19333.93054446
  entropy T*S    EENTRO =        -0.20155967
  eigenvalues    EBANDS =     -2226.82492753
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.48450228 eV

  energy without entropy =     -193.28294261  energy(sigma->0) =     -193.41731572


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8468: real time      2.8791
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9172: real time      2.9610

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.9147328E+00  (-0.4501570E+00)
 number of electron     251.9999977 magnetization 
 augmentation part      -29.6418684 magnetization 

 Broyden mixing:
  rms(total) = 0.13390E+01    rms(broyden)= 0.13387E+01
  rms(prec ) = 0.17790E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2385
  0.7928  0.7928  0.3912  0.3912  0.3226  0.1458  0.1458  0.1488  0.0921  0.0921
  0.0781  0.0599  0.0599  0.0414  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12403.23696887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.81098100
  PAW double counting   =     19647.14600486   -19318.74209156
  entropy T*S    EENTRO =        -0.23195375
  eigenvalues    EBANDS =     -2228.87473431
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.56976946 eV

  energy without entropy =     -192.33781570  energy(sigma->0) =     -192.49245154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0300
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.5657: real time      2.5660
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6377: real time      2.6475

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.1359114E+01  (-0.5878912E+00)
 number of electron     251.9999975 magnetization 
 augmentation part      -27.7770366 magnetization 

 Broyden mixing:
  rms(total) = 0.19009E+01    rms(broyden)= 0.19007E+01
  rms(prec ) = 0.25019E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2394
  0.8546  0.8546  0.4053  0.4053  0.2596  0.1468  0.1468  0.1767  0.1329  0.0920
  0.0920  0.0788  0.0602  0.0602  0.0414  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12386.50274131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.71877362
  PAW double counting   =     19601.44083648   -19271.06347134
  entropy T*S    EENTRO =        -0.40202692
  eigenvalues    EBANDS =     -2245.96101965
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21065593 eV

  energy without entropy =     -190.80862902  energy(sigma->0) =     -191.07664696


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8519: real time      2.8526
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9227: real time      2.9343

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.5664744E+00  (-0.2964720E+00)
 number of electron     251.9999979 magnetization 
 augmentation part      -27.9852044 magnetization 

 Broyden mixing:
  rms(total) = 0.17183E+01    rms(broyden)= 0.17182E+01
  rms(prec ) = 0.22317E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2671
  1.0201  1.0201  0.3784  0.3784  0.3247  0.3247  0.1464  0.1464  0.1768  0.1768
  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12385.14769285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.75643519
  PAW double counting   =     19581.44667002   -19250.74507044
  entropy T*S    EENTRO =        -0.39316078
  eigenvalues    EBANDS =     -2247.12035589
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.64418158 eV

  energy without entropy =     -190.25102080  energy(sigma->0) =     -190.51312799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9272: real time      2.9287
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9978: real time      3.0108

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.3426197E+00  (-0.8241824E+00)
 number of electron     251.9999977 magnetization 
 augmentation part      -27.5339260 magnetization 

 Broyden mixing:
  rms(total) = 0.18767E+01    rms(broyden)= 0.18765E+01
  rms(prec ) = 0.26062E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2791
  1.1000  1.1000  0.4270  0.4270  0.3032  0.3032  0.2313  0.2313  0.1466  0.1466
  0.1600  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12382.59028731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.76625568
  PAW double counting   =     19560.89145001   -19229.10824577
  entropy T*S    EENTRO =        -0.22430399
  eigenvalues    EBANDS =     -2250.59542370
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30156190 eV

  energy without entropy =     -190.07725791  energy(sigma->0) =     -190.22679390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7028: real time      2.7041
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7728: real time      2.7863

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.5705413E+00  (-0.3444460E+00)
 number of electron     251.9999981 magnetization 
 augmentation part      -27.1923239 magnetization 

 Broyden mixing:
  rms(total) = 0.17192E+01    rms(broyden)= 0.17190E+01
  rms(prec ) = 0.22819E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2848
  1.1276  1.1276  0.4928  0.4928  0.2970  0.2970  0.2581  0.2119  0.2119  0.1467
  0.1467  0.1538  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12377.82663738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72133933
  PAW double counting   =     19564.36582922   -19231.87682656
  entropy T*S    EENTRO =        -0.42444934
  eigenvalues    EBANDS =     -2255.24926901
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.73102057 eV

  energy without entropy =     -189.30657122  energy(sigma->0) =     -189.58953745


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0602: real time      3.0615
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.1301: real time      3.1428

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.3173211E+00  (-0.3117073E+00)
 number of electron     251.9999979 magnetization 
 augmentation part      -27.4625238 magnetization 

 Broyden mixing:
  rms(total) = 0.10055E+01    rms(broyden)= 0.10053E+01
  rms(prec ) = 0.13402E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3025
  1.1344  1.1344  0.6252  0.6252  0.3289  0.3289  0.2594  0.2594  0.2318  0.2318
  0.1466  0.1466  0.1503  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12377.44338104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.75444626
  PAW double counting   =     19563.06606566   -19230.62216684
  entropy T*S    EENTRO =        -0.43213270
  eigenvalues    EBANDS =     -2255.29552397
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.41369945 eV

  energy without entropy =     -188.98156675  energy(sigma->0) =     -189.26965522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0332
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0021: real time      3.0042
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0741: real time      3.0881

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.9462310E-01  (-0.1481280E+00)
 number of electron     251.9999980 magnetization 
 augmentation part      -27.8644804 magnetization 

 Broyden mixing:
  rms(total) = 0.12368E+01    rms(broyden)= 0.12368E+01
  rms(prec ) = 0.16748E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3178
  1.2020  1.2020  0.6624  0.6624  0.3517  0.3517  0.3429  0.3429  0.2459  0.2091
  0.2091  0.1466  0.1466  0.1518  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414
  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12380.33484496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.79725286
  PAW double counting   =     19573.59907454   -19241.34246157
  entropy T*S    EENTRO =        -0.38893090
  eigenvalues    EBANDS =     -2252.20815950
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.31907634 eV

  energy without entropy =     -188.93014544  energy(sigma->0) =     -189.18943271


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9596: real time      2.9668
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0446
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0307: real time      3.0498

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.6199397E-01  (-0.2454527E+00)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.0330911 magnetization 

 Broyden mixing:
  rms(total) = 0.92102E+00    rms(broyden)= 0.92086E+00
  rms(prec ) = 0.12324E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3308
  1.2600  1.2600  0.7172  0.7172  0.4001  0.4001  0.3319  0.3319  0.3306  0.2274
  0.2042  0.2042  0.1467  0.1467  0.1518  0.0920  0.0920  0.0787  0.0602  0.0602
  0.0414  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12382.86356773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.83594231
  PAW double counting   =     19576.05413235   -19243.91273200
  entropy T*S    EENTRO =        -0.42271645
  eigenvalues    EBANDS =     -2249.50713405
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.25708237 eV

  energy without entropy =     -188.83436592  energy(sigma->0) =     -189.11617689


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6418: real time      2.6456
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7133: real time      2.7272

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.2340134E-01  (-0.9023837E-01)
 number of electron     251.9999980 magnetization 
 augmentation part      -28.4471972 magnetization 

 Broyden mixing:
  rms(total) = 0.89413E+00    rms(broyden)= 0.89405E+00
  rms(prec ) = 0.12405E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3475
  1.2878  1.2878  0.8657  0.8657  0.4423  0.4423  0.3166  0.3166  0.3222  0.3222
  0.2243  0.2032  0.2032  0.1466  0.1466  0.1521  0.0920  0.0920  0.0787  0.0602
  0.0602  0.0414  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12385.72715159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.84546990
  PAW double counting   =     19585.24596452   -19253.21737737
  entropy T*S    EENTRO =        -0.37460965
  eigenvalues    EBANDS =     -2246.56497001
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.23368103 eV

  energy without entropy =     -188.85907138  energy(sigma->0) =     -189.10881115


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6582: real time      2.6604
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7283: real time      2.7417

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.6579565E-01  (-0.9123235E-01)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.1922409 magnetization 

 Broyden mixing:
  rms(total) = 0.73895E+00    rms(broyden)= 0.73880E+00
  rms(prec ) = 0.97907E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3348
  1.2798  1.2798  0.8468  0.8468  0.4427  0.4427  0.3175  0.3175  0.3353  0.3353
  0.2269  0.2032  0.2032  0.1466  0.1466  0.1520  0.0920  0.0920  0.0787  0.0602
  0.0602  0.0414  0.0230  0.0652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12385.46403928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.86441971
  PAW double counting   =     19589.14210769   -19256.82754273
  entropy T*S    EENTRO =        -0.43105430
  eigenvalues    EBANDS =     -2247.01076964
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.16788538 eV

  energy without entropy =     -188.73683108  energy(sigma->0) =     -189.02420061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0777: real time      3.0916
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1495: real time      3.1754

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.4893511E-01  (-0.7458189E-01)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.3913999 magnetization 

 Broyden mixing:
  rms(total) = 0.47422E+00    rms(broyden)= 0.47416E+00
  rms(prec ) = 0.64237E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3534
  1.3039  1.3039  0.9875  0.9875  0.4905  0.4905  0.3580  0.3580  0.3257  0.3257
  0.2738  0.2329  0.2037  0.2037  0.1466  0.1466  0.1519  0.0920  0.0920  0.0787
  0.0602  0.0602  0.0414  0.0230  0.0972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12386.00630302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.86409476
  PAW double counting   =     19590.46033926   -19258.27704853
  entropy T*S    EENTRO =        -0.45392559
  eigenvalues    EBANDS =     -2246.26510033
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.11895027 eV

  energy without entropy =     -188.66502468  energy(sigma->0) =     -188.96764174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0306
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.8792: real time      2.8828
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9499: real time      2.9646

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.5981119E-01  (-0.3895109E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.1929650 magnetization 

 Broyden mixing:
  rms(total) = 0.91785E+00    rms(broyden)= 0.91777E+00
  rms(prec ) = 0.12297E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3521
  1.3222  1.3222  0.9650  0.9650  0.5034  0.5034  0.3705  0.3705  0.3279  0.3279
  0.2854  0.2854  0.2290  0.2033  0.2033  0.1466  0.1466  0.1520  0.0920  0.0920
  0.0787  0.0602  0.0602  0.0414  0.0230  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12385.71024409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.85682496
  PAW double counting   =     19591.42235078   -19258.98644261
  entropy T*S    EENTRO =        -0.46132317
  eigenvalues    EBANDS =     -2246.85892052
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.17876146 eV

  energy without entropy =     -188.71743829  energy(sigma->0) =     -189.02498707


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0332
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9456: real time      2.9478
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0613
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0301: real time      3.0491

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.9283668E-01  (-0.6630874E-01)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.4172565 magnetization 

 Broyden mixing:
  rms(total) = 0.26698E+00    rms(broyden)= 0.26681E+00
  rms(prec ) = 0.34529E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4060
  1.4882  1.4882  1.3082  1.3082  0.6429  0.6429  0.4311  0.4311  0.3227  0.3227
  0.3493  0.3493  0.2651  0.2354  0.2032  0.2032  0.1466  0.1466  0.1520  0.0920
  0.0920  0.0230  0.0414  0.0602  0.0602  0.0787  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12386.42151617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.85976888
  PAW double counting   =     19593.00181338   -19260.67752767
  entropy T*S    EENTRO =        -0.47039935
  eigenvalues    EBANDS =     -2245.93705703
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.08592478 eV

  energy without entropy =     -188.61552543  energy(sigma->0) =     -188.92912499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0328
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.7865: real time      2.8440
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8598: real time      2.9284

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.1724947E+00  (-0.5712389E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.0492502 magnetization 

 Broyden mixing:
  rms(total) = 0.14547E+01    rms(broyden)= 0.14547E+01
  rms(prec ) = 0.19555E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4065
  1.4879  1.4879  1.3339  1.3339  0.6803  0.6803  0.4445  0.4445  0.3744  0.3744
  0.3222  0.3222  0.3047  0.2329  0.2032  0.2032  0.1466  0.1466  0.1811  0.1520
  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414  0.0230  0.0779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12386.13078430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.85282874
  PAW double counting   =     19594.40302059   -19261.66677436
  entropy T*S    EENTRO =        -0.45197804
  eigenvalues    EBANDS =     -2246.82372526
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.25841946 eV

  energy without entropy =     -188.80644142  energy(sigma->0) =     -189.10776012


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9432: real time      2.9639
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0137: real time      3.0469

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.1475085E+00  (-0.8387559E-01)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.3132476 magnetization 

 Broyden mixing:
  rms(total) = 0.46939E+00    rms(broyden)= 0.46929E+00
  rms(prec ) = 0.64936E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4258
  1.6987  1.6987  1.3133  1.3133  0.7469  0.7469  0.4709  0.4709  0.4053  0.4053
  0.3229  0.3229  0.3094  0.3094  0.2032  0.2032  0.2340  0.1466  0.1466  0.2012
  0.1520  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414  0.0230  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12386.79240288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.85619530
  PAW double counting   =     19595.78743360   -19263.18335977
  entropy T*S    EENTRO =        -0.50620590
  eigenvalues    EBANDS =     -2245.83156446
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.11091094 eV

  energy without entropy =     -188.60470504  energy(sigma->0) =     -188.94217564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0314
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.8474: real time      2.8484
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0445
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9184: real time      2.9309

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.9002199E-02  (-0.1343350E-01)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.3447854 magnetization 

 Broyden mixing:
  rms(total) = 0.64672E+00    rms(broyden)= 0.64670E+00
  rms(prec ) = 0.89270E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4576
  2.0368  2.0368  1.3077  1.3077  0.8219  0.8219  0.5316  0.5316  0.4332  0.4332
  0.3227  0.3227  0.3503  0.3503  0.3138  0.2032  0.2032  0.2346  0.1466  0.1466
  0.1925  0.1520  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414  0.0230  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12386.95945567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.86167793
  PAW double counting   =     19596.75049270   -19264.05556745
  entropy T*S    EENTRO =        -0.49217201
  eigenvalues    EBANDS =     -2245.78388180
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.11991314 eV

  energy without entropy =     -188.62774112  energy(sigma->0) =     -188.95585580


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0338
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8643: real time      2.8660
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9377: real time      2.9519

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.1079596E-01  (-0.7616633E-02)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.3652854 magnetization 

 Broyden mixing:
  rms(total) = 0.71331E+00    rms(broyden)= 0.71330E+00
  rms(prec ) = 0.97382E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4822
  2.3306  2.3306  1.3186  1.3186  0.8638  0.8638  0.5788  0.5788  0.4398  0.4398
  0.3950  0.3950  0.3226  0.3226  0.3212  0.3212  0.2032  0.2032  0.2343  0.1466
  0.1466  0.1960  0.1520  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414  0.0230
  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12387.48978386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.87263831
  PAW double counting   =     19597.54070265   -19264.75280483
  entropy T*S    EENTRO =        -0.49530688
  eigenvalues    EBANDS =     -2245.36514767
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.13070910 eV

  energy without entropy =     -188.63540222  energy(sigma->0) =     -188.96560681


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0292: real time      0.0295
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0419: real time      3.0422
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1228: real time      3.1235

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.3854531E-02  (-0.2726995E-02)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.3808986 magnetization 

 Broyden mixing:
  rms(total) = 0.71646E+00    rms(broyden)= 0.71645E+00
  rms(prec ) = 0.97778E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5136
  2.6313  2.6313  1.3122  1.3122  0.8684  0.8684  0.7064  0.7064  0.5124  0.5124
  0.4503  0.4503  0.3226  0.3226  0.3427  0.3397  0.3397  0.2345  0.2032  0.2032
  0.1466  0.1466  0.1952  0.1520  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414
  0.0230  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12387.53305970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.87567678
  PAW double counting   =     19596.81598652   -19263.95185838
  entropy T*S    EENTRO =        -0.49220164
  eigenvalues    EBANDS =     -2245.40039133
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.12685457 eV

  energy without entropy =     -188.63465293  energy(sigma->0) =     -188.96278735


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0294: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8619: real time      2.8627
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9421: real time      2.9433

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.4264493E-01  (-0.1624410E-01)
 number of electron     251.9999983 magnetization 
 augmentation part      -28.5142174 magnetization 

 Broyden mixing:
  rms(total) = 0.30682E+00    rms(broyden)= 0.30678E+00
  rms(prec ) = 0.42057E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5283
  3.4911  1.7688  1.3217  1.3217  1.1364  1.1364  0.7365  0.7365  0.5041  0.5041
  0.4513  0.4513  0.3227  0.3227  0.3722  0.3722  0.3388  0.3388  0.2032  0.2032
  0.2344  0.1466  0.1466  0.1951  0.1520  0.0920  0.0920  0.0787  0.0602  0.0602
  0.0414  0.0230  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12388.23350147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.88450948
  PAW double counting   =     19595.77890594   -19262.90838033
  entropy T*S    EENTRO =        -0.48478363
  eigenvalues    EBANDS =     -2244.67995281
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.08420964 eV

  energy without entropy =     -188.59942601  energy(sigma->0) =     -188.92261510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0301: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9209: real time      2.9215
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0015: real time      3.0024

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.5036088E-01  (-0.1428377E-01)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.4074487 magnetization 

 Broyden mixing:
  rms(total) = 0.76302E+00    rms(broyden)= 0.76300E+00
  rms(prec ) = 0.10378E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5334
  3.6542  1.6940  1.3068  1.3068  1.2176  1.2176  0.7633  0.7633  0.5347  0.5347
  0.4453  0.4453  0.3226  0.3226  0.4063  0.4063  0.3348  0.3348  0.3181  0.2032
  0.2032  0.2344  0.1466  0.1466  0.1950  0.1520  0.0920  0.0920  0.0787  0.0602
  0.0602  0.0414  0.0230  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12388.22274222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.89046242
  PAW double counting   =     19594.87361310   -19261.92788293
  entropy T*S    EENTRO =        -0.48291054
  eigenvalues    EBANDS =     -2244.82410354
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.13457052 eV

  energy without entropy =     -188.65165998  energy(sigma->0) =     -188.97360034


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9247: real time      2.9274
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9975: real time      3.0105

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.4945663E-01  (-0.1354365E-01)
 number of electron     251.9999984 magnetization 
 augmentation part      -28.5249297 magnetization 

 Broyden mixing:
  rms(total) = 0.33286E+00    rms(broyden)= 0.33283E+00
  rms(prec ) = 0.45305E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5638
  3.9438  1.6214  1.6214  1.2949  1.2949  1.3936  0.8173  0.8173  0.5974  0.5974
  0.5130  0.5130  0.4482  0.4482  0.3226  0.3226  0.3477  0.3477  0.3423  0.3205
  0.2032  0.2032  0.2344  0.1466  0.1466  0.1950  0.1520  0.0920  0.0920  0.0787
  0.0602  0.0602  0.0414  0.0230  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12388.53140997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.89422216
  PAW double counting   =     19594.19419854   -19261.30450902
  entropy T*S    EENTRO =        -0.48644672
  eigenvalues    EBANDS =     -2244.41016205
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.08511389 eV

  energy without entropy =     -188.59866717  energy(sigma->0) =     -188.92296498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7657: real time      2.7676
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0458: real time      0.0458
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8393: real time      2.8525

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.1722941E-02  (-0.1433860E-02)
 number of electron     251.9999984 magnetization 
 augmentation part      -28.5325422 magnetization 

 Broyden mixing:
  rms(total) = 0.32200E+00    rms(broyden)= 0.32200E+00
  rms(prec ) = 0.43833E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5594
  4.0076  1.7181  1.7181  1.2931  1.2931  1.3316  0.8243  0.8243  0.6131  0.6131
  0.5039  0.5039  0.4486  0.4486  0.3226  0.3226  0.3466  0.3466  0.3209  0.3209
  0.2032  0.2032  0.1466  0.1466  0.2343  0.1520  0.1951  0.2092  0.0920  0.0920
  0.0230  0.0414  0.0602  0.0602  0.0787  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12388.60160990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.89460446
  PAW double counting   =     19593.50091402   -19260.60823487
  entropy T*S    EENTRO =        -0.48452925
  eigenvalues    EBANDS =     -2244.34352860
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.08339095 eV

  energy without entropy =     -188.59886170  energy(sigma->0) =     -188.92188120


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0318: real time      0.0328
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7168: real time      2.7173
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7993: real time      2.8008

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1645125E-02  (-0.4008721E-03)
 number of electron     251.9999984 magnetization 
 augmentation part      -28.5260288 magnetization 

 Broyden mixing:
  rms(total) = 0.32576E+00    rms(broyden)= 0.32576E+00
  rms(prec ) = 0.44516E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5625
  3.9504  1.8103  1.8103  1.2941  1.2941  1.3786  0.8388  0.8388  0.6343  0.6343
  0.4959  0.4959  0.4499  0.4499  0.3226  0.3226  0.3286  0.3286  0.3435  0.3435
  0.3402  0.3006  0.2032  0.2032  0.2344  0.1466  0.1466  0.1950  0.1520  0.0920
  0.0920  0.0787  0.0602  0.0602  0.0414  0.0230  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12388.57156572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.89452638
  PAW double counting   =     19593.38563444   -19260.48814923
  entropy T*S    EENTRO =        -0.48750300
  eigenvalues    EBANDS =     -2244.37697212
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.08503607 eV

  energy without entropy =     -188.59753307  energy(sigma->0) =     -188.92253507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2939: real time      2.2942
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3666: real time      2.3773

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.3497030E-02  (-0.2911965E-03)
 number of electron     251.9999984 magnetization 
 augmentation part      -28.5349801 magnetization 

 Broyden mixing:
  rms(total) = 0.28006E+00    rms(broyden)= 0.28006E+00
  rms(prec ) = 0.38202E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5754
  3.9093  1.8522  1.8522  1.2928  1.2928  1.3759  0.8855  0.8855  0.7205  0.7205
  0.5600  0.5600  0.4987  0.4987  0.4477  0.4477  0.3226  0.3226  0.3495  0.3495
  0.3375  0.3375  0.2032  0.2032  0.1466  0.1466  0.2344  0.2385  0.1950  0.1520
  0.0920  0.0920  0.0230  0.0414  0.0602  0.0602  0.0787  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12388.58255778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.89487980
  PAW double counting   =     19593.00525033   -19260.11716732
  entropy T*S    EENTRO =        -0.48582786
  eigenvalues    EBANDS =     -2244.35510939
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.08153904 eV

  energy without entropy =     -188.59571118  energy(sigma->0) =     -188.91959642


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8872: real time      1.8878
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0437
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9596: real time      1.9711

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1346248E-02  (-0.7838963E-04)
 number of electron     251.9999984 magnetization 
 augmentation part      -28.5332564 magnetization 

 Broyden mixing:
  rms(total) = 0.29411E+00    rms(broyden)= 0.29411E+00
  rms(prec ) = 0.40111E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6291
  4.0201  2.4796  2.4796  1.3090  1.3090  1.3032  1.1600  1.1600  0.7993  0.7993
  0.5855  0.5855  0.5611  0.5611  0.4486  0.4486  0.3226  0.3226  0.3905  0.3905
  0.3530  0.3530  0.3352  0.2032  0.2032  0.1466  0.1466  0.2344  0.2510  0.1950
  0.1520  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414  0.0230  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12388.58152167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.89549559
  PAW double counting   =     19592.77198642   -19259.88956429
  entropy T*S    EENTRO =        -0.48652729
  eigenvalues    EBANDS =     -2244.35174723
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.08288529 eV

  energy without entropy =     -188.59635800  energy(sigma->0) =     -188.92070953


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0320
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      2.7914: real time      2.7930
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8644: real time      2.8784

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.5561466E-02  (-0.6533180E-03)
 number of electron     251.9999983 magnetization 
 augmentation part      -28.5644636 magnetization 

 Broyden mixing:
  rms(total) = 0.21094E+00    rms(broyden)= 0.21093E+00
  rms(prec ) = 0.28653E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6743
  4.1789  3.2072  3.2072  1.3062  1.3062  1.2653  1.2088  1.2088  0.8142  0.8142
  0.6929  0.6929  0.5444  0.5444  0.4487  0.4487  0.4815  0.4815  0.3226  0.3226
  0.3795  0.3509  0.3509  0.3366  0.2032  0.2032  0.1466  0.1466  0.2344  0.2490
  0.1950  0.1520  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414  0.0230  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12388.66598801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.89858476
  PAW double counting   =     19591.62962850   -19258.78650813
  entropy T*S    EENTRO =        -0.48178369
  eigenvalues    EBANDS =     -2244.23025043
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07732382 eV

  energy without entropy =     -188.59554013  energy(sigma->0) =     -188.91672926


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6567: real time      2.6578
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.7291: real time      2.7411

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.3315302E-02  (-0.6805217E-03)
 number of electron     251.9999983 magnetization 
 augmentation part      -28.5864423 magnetization 

 Broyden mixing:
  rms(total) = 0.14503E+00    rms(broyden)= 0.14502E+00
  rms(prec ) = 0.19348E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6906
  4.3528  3.5158  3.5158  1.3049  1.3049  1.2565  1.2565  1.1830  0.8239  0.8239
  0.7397  0.7397  0.5468  0.5468  0.4486  0.4486  0.5129  0.5129  0.3226  0.3226
  0.3527  0.3527  0.3648  0.3648  0.3427  0.2032  0.2032  0.1466  0.1466  0.2344
  0.2502  0.1950  0.1520  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414  0.0230
  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12388.79612050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.89968734
  PAW double counting   =     19591.05055748   -19258.23302511
  entropy T*S    EENTRO =        -0.47803339
  eigenvalues    EBANDS =     -2244.07606753
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07400852 eV

  energy without entropy =     -188.59597513  energy(sigma->0) =     -188.91466406


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4124: real time      2.4140
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.4855: real time      2.4988

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.9845256E-03  (-0.2078490E-03)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.5954883 magnetization 

 Broyden mixing:
  rms(total) = 0.11874E+00    rms(broyden)= 0.11874E+00
  rms(prec ) = 0.15835E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7160
  4.6317  3.8794  3.8794  1.3037  1.3037  1.3274  1.3274  1.0449  0.8370  0.8370
  0.7929  0.7929  0.5604  0.5604  0.5564  0.5564  0.4486  0.4486  0.3226  0.3226
  0.4318  0.4318  0.3776  0.3511  0.3511  0.3380  0.2032  0.2032  0.1466  0.1466
  0.2344  0.2495  0.1950  0.1520  0.0920  0.0920  0.0787  0.0602  0.0602  0.0414
  0.0230  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12388.84145004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.90136278
  PAW double counting   =     19590.68847681   -19257.89190913
  entropy T*S    EENTRO =        -0.47667084
  eigenvalues    EBANDS =     -2244.01182676
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07302400 eV

  energy without entropy =     -188.59635316  energy(sigma->0) =     -188.91413372


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2355: real time      2.2371
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.3067: real time      2.3194

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.3681378E-03  (-0.1048859E-03)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6043227 magnetization 

 Broyden mixing:
  rms(total) = 0.10900E+00    rms(broyden)= 0.10900E+00
  rms(prec ) = 0.14450E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7439
  4.8342  4.2164  4.2164  1.4472  1.4472  1.3028  1.3028  0.9120  0.9120  0.9222
  0.7978  0.7978  0.6783  0.6783  0.5522  0.5522  0.4486  0.4486  0.5082  0.5082
  0.3226  0.3226  0.3794  0.3794  0.3516  0.3516  0.3417  0.2032  0.2032  0.1466
  0.1466  0.2344  0.2498  0.1950  0.1520  0.0920  0.0920  0.0230  0.0414  0.0602
  0.0602  0.0787  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12388.90503713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.90391686
  PAW double counting   =     19590.45728139   -19257.68301858
  entropy T*S    EENTRO =        -0.47556678
  eigenvalues    EBANDS =     -2243.92922479
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07265586 eV

  energy without entropy =     -188.59708907  energy(sigma->0) =     -188.91413360


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.8965: real time      2.9149
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9688: real time      2.9984

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.1784626E-02  (-0.8021545E-03)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6368201 magnetization 

 Broyden mixing:
  rms(total) = 0.45196E-01    rms(broyden)= 0.45175E-01
  rms(prec ) = 0.55777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  4.9360  4.6946  4.6946  1.6736  1.6736  1.3026  1.3026  1.0472  1.0472  0.9460
  0.8089  0.8089  0.7271  0.7271  0.5516  0.5516  0.5495  0.5495  0.4486  0.4486
  0.3226  0.3226  0.4166  0.4166  0.3517  0.3517  0.3618  0.3398  0.2032  0.2032
  0.1466  0.1466  0.2344  0.2497  0.1950  0.1520  0.0920  0.0920  0.0787  0.0602
  0.0602  0.0414  0.0230  0.0780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.04988113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.90652084
  PAW double counting   =     19590.55842466   -19257.83082797
  entropy T*S    EENTRO =        -0.46992549
  eigenvalues    EBANDS =     -2243.74417533
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07087123 eV

  energy without entropy =     -188.60094575  energy(sigma->0) =     -188.91422940


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.3555: real time      2.3577
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.4283: real time      2.4418

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.4194353E-03  (-0.2362005E-03)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6311258 magnetization 

 Broyden mixing:
  rms(total) = 0.61832E-01    rms(broyden)= 0.61829E-01
  rms(prec ) = 0.81129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8325
  5.1289  5.1289  4.7839  1.9179  1.9179  1.0603  1.0603  1.0632  1.0632  0.8245
  0.8245  0.7203  0.7203  0.5601  0.5601  0.3849  0.3849  0.5268  0.5268  0.4918
  0.4918  0.3817  0.3817  0.4323  0.3086  0.3086  0.2257  0.2352  0.1596  0.1596
  0.1066  0.1066  0.0862  0.0659  0.0456  0.0456  0.0168  0.0349  0.0349  0.0228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.03768629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.90821347
  PAW double counting   =     19590.87937444   -19258.16036489
  entropy T*S    EENTRO =        -0.47181305
  eigenvalues    EBANDS =     -2243.74800752
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07129067 eV

  energy without entropy =     -188.59947761  energy(sigma->0) =     -188.91401965


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0310
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.5364: real time      2.5442
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.6087: real time      2.6275

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.4118942E-03  (-0.6923331E-03)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.6641729 magnetization 

 Broyden mixing:
  rms(total) = 0.47408E-01    rms(broyden)= 0.47388E-01
  rms(prec ) = 0.61848E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8898
  5.9063  5.9063  4.7207  2.1462  2.1462  1.2087  1.2087  1.0657  1.0657  0.8234
  0.8234  0.7828  0.7828  0.4659  0.4659  0.6396  0.6057  0.6057  0.5184  0.5184
  0.5106  0.4260  0.4260  0.4356  0.1964  0.1964  0.3173  0.3173  0.2552  0.2324
  0.2253  0.0927  0.0927  0.0811  0.0655  0.0464  0.0464  0.0177  0.0228  0.0354
  0.0356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.18419358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.90920056
  PAW double counting   =     19591.13884900   -19258.46319519
  entropy T*S    EENTRO =        -0.46550883
  eigenvalues    EBANDS =     -2243.56502393
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07087877 eV

  energy without entropy =     -188.60536995  energy(sigma->0) =     -188.91570917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0322
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.3745: real time      2.3766
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.4473: real time      2.4614

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.3739757E-03  (-0.1261148E-03)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.6624933 magnetization 

 Broyden mixing:
  rms(total) = 0.25987E-01    rms(broyden)= 0.25983E-01
  rms(prec ) = 0.33200E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9099
  6.1041  6.1041  4.6179  2.3397  2.3397  1.3541  1.3541  1.0496  1.0496  0.8281
  0.8281  0.8683  0.8683  0.7271  0.7271  0.4472  0.4472  0.5362  0.5362  0.5519
  0.5519  0.4688  0.4238  0.4238  0.3856  0.3856  0.2025  0.2025  0.2606  0.2371
  0.2371  0.2206  0.0904  0.0904  0.0177  0.0472  0.0472  0.0228  0.0365  0.0365
  0.0663  0.0815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.16089652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91078561
  PAW double counting   =     19591.34722430   -19258.69627958
  entropy T*S    EENTRO =        -0.46676983
  eigenvalues    EBANDS =     -2243.56356196
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07050480 eV

  energy without entropy =     -188.60373497  energy(sigma->0) =     -188.91491486


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.3885: real time      2.3923
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.4601: real time      2.4764

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.8900826E-04  (-0.5254119E-04)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.6637774 magnetization 

 Broyden mixing:
  rms(total) = 0.20387E-01    rms(broyden)= 0.20385E-01
  rms(prec ) = 0.27532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8990
  6.5994  4.9608  3.8271  3.8271  1.8425  1.8425  1.0682  1.0682  0.9650  0.9650
  0.8338  0.8338  0.8302  0.8302  0.8352  0.4460  0.4460  0.5461  0.5461  0.5208
  0.5208  0.4627  0.4627  0.4636  0.4557  0.3688  0.3688  0.2026  0.2026  0.2776
  0.2319  0.2319  0.2394  0.0882  0.0882  0.0798  0.0657  0.0484  0.0484  0.0176
  0.0227  0.0356  0.0381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.14480607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91150289
  PAW double counting   =     19591.36824137   -19258.73576619
  entropy T*S    EENTRO =        -0.46679774
  eigenvalues    EBANDS =     -2243.56178323
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07041579 eV

  energy without entropy =     -188.60361805  energy(sigma->0) =     -188.91481654


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0301: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9313: real time      1.9316
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0141: real time      2.0153

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.9548056E-04  (-0.3902429E-04)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.6686341 magnetization 

 Broyden mixing:
  rms(total) = 0.30445E-01    rms(broyden)= 0.30444E-01
  rms(prec ) = 0.42298E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9152
  6.1174  5.8365  3.7679  3.7679  1.9445  1.9445  1.2239  1.1165  1.1165  0.8423
  0.8423  0.9014  0.9014  0.7431  0.7431  0.6317  0.6317  0.4369  0.4369  0.6114
  0.6114  0.5111  0.5111  0.4624  0.4463  0.4463  0.4063  0.4063  0.1926  0.1926
  0.2812  0.2548  0.2240  0.2240  0.0996  0.0996  0.0833  0.0650  0.0429  0.0429
  0.0164  0.0345  0.0345  0.0229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.15531560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91151496
  PAW double counting   =     19591.40997100   -19258.78619078
  entropy T*S    EENTRO =        -0.46567189
  eigenvalues    EBANDS =     -2243.54381214
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07051127 eV

  energy without entropy =     -188.60483938  energy(sigma->0) =     -188.91528731


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0323: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7076: real time      1.7138
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.7923: real time      1.7989

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.5264014E-04  (-0.5102110E-06)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.6680009 magnetization 

 Broyden mixing:
  rms(total) = 0.25652E-01    rms(broyden)= 0.25652E-01
  rms(prec ) = 0.35366E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0181
  8.6234  4.9495  4.2210  4.2210  1.8404  1.8404  1.2353  1.1263  1.1263  0.8967
  0.8967  0.8928  0.8928  0.6465  0.6465  0.7005  0.4442  0.4442  0.5766  0.5766
  0.5341  0.4595  0.4595  0.4111  0.4111  0.2235  0.2235  0.2666  0.2666  0.2114
  0.0762  0.0762  0.0584  0.0584  0.0141  0.0182  0.0240  0.0500  0.0500  0.0349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.15568548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91146038
  PAW double counting   =     19591.50467615   -19258.88571838
  entropy T*S    EENTRO =        -0.46644673
  eigenvalues    EBANDS =     -2243.53773776
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07045863 eV

  energy without entropy =     -188.60401190  energy(sigma->0) =     -188.91497639


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7450: real time      1.7457
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8162: real time      1.8281

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1622311E-04  (-0.1998925E-05)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.6709358 magnetization 

 Broyden mixing:
  rms(total) = 0.27897E-01    rms(broyden)= 0.27897E-01
  rms(prec ) = 0.38175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0130
  7.8585  5.0416  4.3705  4.3705  2.0356  1.6617  1.6617  1.1472  1.1472  1.0020
  1.0020  0.8715  0.8715  0.6496  0.6496  0.6984  0.5937  0.5937  0.4630  0.4630
  0.5222  0.5148  0.5148  0.4467  0.4467  0.4195  0.1892  0.1892  0.2499  0.2118
  0.2118  0.0803  0.0803  0.0583  0.0583  0.0167  0.0167  0.0240  0.0345  0.0486
  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.16749702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91181569
  PAW double counting   =     19591.52556778   -19258.91404805
  entropy T*S    EENTRO =        -0.46632419
  eigenvalues    EBANDS =     -2243.51898225
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07047485 eV

  energy without entropy =     -188.60415066  energy(sigma->0) =     -188.91503346


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0314: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0043
     EDDAV:  cpu time      1.6379: real time      1.6420
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7198: real time      1.7244

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.7057872E-04  ( 0.4920722E-05)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.6690235 magnetization 

 Broyden mixing:
  rms(total) = 0.22256E-01    rms(broyden)= 0.22256E-01
  rms(prec ) = 0.30228E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0393
  6.4441  5.3244  5.3244  3.9259  3.9259  1.7418  1.7418  1.1722  1.1722  0.9914
  0.9914  0.8802  0.8802  0.6525  0.6525  0.6636  0.6636  0.5985  0.5985  0.4183
  0.4183  0.5604  0.5099  0.5099  0.4467  0.4467  0.4099  0.2507  0.2507  0.2881
  0.2463  0.1095  0.0681  0.0681  0.0586  0.0586  0.0174  0.0174  0.0249  0.0336
  0.0464  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.16358422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91166419
  PAW double counting   =     19591.57337620   -19258.95960728
  entropy T*S    EENTRO =        -0.46710719
  eigenvalues    EBANDS =     -2243.52413915
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07040427 eV

  energy without entropy =     -188.60329709  energy(sigma->0) =     -188.91470188


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0312
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8254: real time      1.8255
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0456: real time      0.0457
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8984: real time      1.9100

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.8687076E-04  (-0.1174852E-04)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.6664627 magnetization 

 Broyden mixing:
  rms(total) = 0.93687E-02    rms(broyden)= 0.93639E-02
  rms(prec ) = 0.12227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0754
  8.8249  5.0663  4.8337  4.8337  3.0442  1.8371  1.8371  1.1850  1.1850  0.9820
  0.9820  0.8895  0.8895  0.7388  0.7388  0.6537  0.6537  0.4523  0.4523  0.6124
  0.6124  0.5773  0.5307  0.5307  0.4696  0.4696  0.4445  0.4087  0.2335  0.2335
  0.2563  0.2498  0.1016  0.0611  0.0611  0.0641  0.0641  0.0180  0.0180  0.0248
  0.0429  0.0429  0.0354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.16663143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91191933
  PAW double counting   =     19591.55516737   -19258.94166208
  entropy T*S    EENTRO =        -0.46820190
  eigenvalues    EBANDS =     -2243.51990187
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07031740 eV

  energy without entropy =     -188.60211551  energy(sigma->0) =     -188.91425010


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0306: real time      0.0311
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6236: real time      1.6239
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0451: real time      0.0452
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7069: real time      1.7077

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1505765E-04  ( 0.7922758E-05)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.6664168 magnetization 

 Broyden mixing:
  rms(total) = 0.78472E-02    rms(broyden)= 0.78468E-02
  rms(prec ) = 0.10086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0858
  7.3874  7.3874  4.6867  3.9124  3.9124  1.8314  1.8314  1.1804  1.1804  0.9837
  0.9837  0.9043  0.9043  0.8398  0.8398  0.6726  0.6726  0.4673  0.4673  0.6247
  0.6247  0.5516  0.5516  0.5639  0.4864  0.4864  0.4274  0.4274  0.4284  0.2647
  0.2647  0.2437  0.2437  0.1032  0.0608  0.0608  0.0653  0.0653  0.0174  0.0174
  0.0247  0.0464  0.0464  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.17052925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91210251
  PAW double counting   =     19591.49262867   -19258.88205144
  entropy T*S    EENTRO =        -0.46845722
  eigenvalues    EBANDS =     -2243.51298879
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07030235 eV

  energy without entropy =     -188.60184512  energy(sigma->0) =     -188.91414994


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6238: real time      1.6240
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0436
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6951: real time      1.7072

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1868277E-04  ( 0.6932154E-05)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.6651449 magnetization 

 Broyden mixing:
  rms(total) = 0.69036E-02    rms(broyden)= 0.69028E-02
  rms(prec ) = 0.88004E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9626
  4.6814  4.6814  4.8127  4.8127  1.6919  1.6919  1.2980  1.1805  1.1805  0.9208
  0.9208  0.8601  0.8601  0.8232  0.8232  0.7785  0.5647  0.5647  0.6682  0.6682
  0.4226  0.4226  0.4785  0.4785  0.4476  0.4476  0.2639  0.2639  0.2360  0.1267
  0.0669  0.0669  0.0517  0.0517  0.0217  0.0217  0.0246  0.0497  0.0385  0.0385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.17458040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91194871
  PAW double counting   =     19591.44086084   -19258.82698117
  entropy T*S    EENTRO =        -0.46893958
  eigenvalues    EBANDS =     -2243.51158524
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07028366 eV

  energy without entropy =     -188.60134408  energy(sigma->0) =     -188.91397047


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7004: real time      1.7007
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7261: real time      1.7380

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.7100210E-05  ( 0.7369556E-05)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.6651449 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4430.61389803
  -Hartree energ DENC   =    -12389.17549821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91224648
  PAW double counting   =     19591.35635115   -19258.74854797
  entropy T*S    EENTRO =        -0.46847808
  eigenvalues    EBANDS =     -2243.50534312
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07027656 eV

  energy without entropy =     -188.60179848  energy(sigma->0) =     -188.91411720


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8449       2 -81.8153       3 -81.7682       4 -81.8463       5 -81.8291
       6 -81.7961       7 -81.7702       8 -81.7622       9 -81.8432      10 -81.7799
      11 -81.7622      12 -81.8355      13 -88.2197      14 -88.5711      15 -89.7387
      16 -88.2018      17 -88.6005      18 -89.6978      19 -88.3320      20 -88.4958
      21 -89.3740      22 -88.3339      23 -88.6321      24 -89.4115      25 -89.1532
      26 -88.8547      27 -88.7851      28 -89.0917      29 -88.8533      30 -88.6914
 
 
 
 E-fermi :   2.6091     XC(G=0):  -6.7890     alpha+bet : -7.7536

 Fermi energy:         2.6091406365

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6490      2.00000
      2     -32.6133      2.00000
      3     -32.5212      2.00000
      4     -32.5189      2.00000
      5     -32.5170      2.00000
      6     -32.4705      2.00000
      7     -32.4336      2.00000
      8     -32.4269      2.00000
      9     -32.1311      2.00000
     10     -32.1176      2.00000
     11     -32.0944      2.00000
     12     -32.0554      2.00000
     13     -16.1237      2.00000
     14     -16.0485      2.00000
     15     -15.8569      2.00000
     16     -15.7707      2.00000
     17     -15.7432      2.00000
     18     -15.7326      2.00000
     19     -15.7311      2.00000
     20     -15.7243      2.00000
     21     -15.6321      2.00000
     22     -15.6003      2.00000
     23     -15.5921      2.00000
     24     -15.5480      2.00000
     25     -15.5032      2.00000
     26     -15.4818      2.00000
     27     -15.4339      2.00000
     28     -15.4192      2.00000
     29     -15.4151      2.00000
     30     -15.3831      2.00000
     31     -15.3590      2.00000
     32     -15.3334      2.00000
     33     -15.3275      2.00000
     34     -15.3197      2.00000
     35     -15.3020      2.00000
     36     -15.2611      2.00000
     37     -15.1989      2.00000
     38     -15.1662      2.00000
     39     -15.1449      2.00000
     40     -15.1325      2.00000
     41     -15.1059      2.00000
     42     -15.0136      2.00000
     43     -15.0101      2.00000
     44     -14.9840      2.00000
     45     -14.8756      2.00000
     46     -14.8409      2.00000
     47     -14.8025      2.00000
     48     -14.6964      2.00000
     49     -10.5480      2.00000
     50     -10.4106      2.00000
     51     -10.1105      2.00000
     52     -10.0945      2.00000
     53      -9.9357      2.00000
     54      -9.7943      2.00000
     55      -9.6256      2.00000
     56      -9.5789      2.00000
     57      -9.5432      2.00000
     58      -9.3962      2.00000
     59      -9.3485      2.00000
     60      -9.2535      2.00000
     61      -9.1489      2.00000
     62      -9.0549      2.00000
     63      -8.9227      2.00000
     64      -8.9162      2.00000
     65      -8.6888      2.00000
     66      -8.6635      2.00000
     67      -2.4579      2.00000
     68      -2.3486      2.00000
     69      -2.1908      2.00000
     70      -2.1472      2.00000
     71      -1.8408      2.00000
     72      -1.8239      2.00000
     73      -1.6818      2.00000
     74      -1.6523      2.00000
     75      -1.5552      2.00000
     76      -1.5429      2.00000
     77      -1.5213      2.00000
     78      -1.4335      2.00000
     79      -1.2691      2.00000
     80      -1.1859      2.00000
     81      -1.1503      2.00000
     82      -1.1056      2.00000
     83      -1.0819      2.00000
     84      -0.8986      2.00000
     85      -0.8095      2.00000
     86      -0.7308      2.00000
     87      -0.6898      2.00000
     88      -0.6744      2.00000
     89      -0.5974      2.00000
     90      -0.5781      2.00000
     91      -0.5105      2.00000
     92      -0.4999      2.00000
     93      -0.4007      2.00000
     94      -0.3564      2.00000
     95      -0.2968      2.00000
     96      -0.2502      2.00000
     97      -0.2121      2.00000
     98      -0.1732      2.00000
     99      -0.1396      2.00000
    100      -0.0870      2.00000
    101       0.0389      2.00000
    102       0.0866      2.00000
    103       0.1176      2.00000
    104       0.1707      2.00000
    105       0.2610      2.00000
    106       0.3076      2.00000
    107       0.3474      2.00000
    108       0.4288      2.00000
    109       0.4352      2.00000
    110       0.4485      2.00000
    111       0.5364      2.00000
    112       0.6097      2.00000
    113       0.6807      2.00000
    114       0.6863      2.00000
    115       0.7823      2.00000
    116       0.9234      2.00000
    117       0.9835      2.00000
    118       1.0313      2.00000
    119       1.4858      2.00000
    120       1.5828      2.00000
    121       2.0769      2.00109
    122       2.5325      1.59905
    123       2.5662      1.35437
    124       2.5945      1.12359
    125       2.6266      0.85319
    126       2.6550      0.62282
    127       2.6612      0.57570
    128       2.6696      0.51322
    129       2.6771      0.45990
    130       2.6801      0.43912
    131       2.6866      0.39567
    132       2.6977      0.32567
    133       2.7016      0.30251
    134       2.7096      0.25704
    135       2.7151      0.22775
    136       2.7208      0.19901
    137       2.7239      0.18424
    138       2.7294      0.15861
    139       2.7379      0.12249
    140       2.7437      0.09991
    141       2.7448      0.09589
    142       2.7551      0.06046
    143       2.7582      0.05074
    144       2.7643      0.03287
    145       2.7730      0.01025
    146       2.7762      0.00282
    147       2.7808     -0.00700
    148       2.7847     -0.01482
    149       2.7908     -0.02561
    150       2.7926     -0.02853
    151       2.8009     -0.04067
    152       2.8064     -0.04726

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6451      2.00000
      2     -32.6174      2.00000
      3     -32.5212      2.00000
      4     -32.5189      2.00000
      5     -32.5121      2.00000
      6     -32.4756      2.00000
      7     -32.4336      2.00000
      8     -32.4269      2.00000
      9     -32.1311      2.00000
     10     -32.1170      2.00000
     11     -32.0922      2.00000
     12     -32.0586      2.00000
     13     -16.1043      2.00000
     14     -16.0330      2.00000
     15     -15.8597      2.00000
     16     -15.7961      2.00000
     17     -15.7432      2.00000
     18     -15.7246      2.00000
     19     -15.7121      2.00000
     20     -15.6879      2.00000
     21     -15.6130      2.00000
     22     -15.5994      2.00000
     23     -15.5738      2.00000
     24     -15.5485      2.00000
     25     -15.5249      2.00000
     26     -15.4646      2.00000
     27     -15.4475      2.00000
     28     -15.4321      2.00000
     29     -15.4281      2.00000
     30     -15.3977      2.00000
     31     -15.3641      2.00000
     32     -15.3354      2.00000
     33     -15.3271      2.00000
     34     -15.3221      2.00000
     35     -15.3175      2.00000
     36     -15.2365      2.00000
     37     -15.2241      2.00000
     38     -15.1854      2.00000
     39     -15.1329      2.00000
     40     -15.1079      2.00000
     41     -15.0803      2.00000
     42     -15.0291      2.00000
     43     -15.0165      2.00000
     44     -14.9803      2.00000
     45     -14.8979      2.00000
     46     -14.8720      2.00000
     47     -14.7951      2.00000
     48     -14.7298      2.00000
     49     -10.4938      2.00000
     50     -10.3960      2.00000
     51     -10.0968      2.00000
     52     -10.0845      2.00000
     53      -9.9225      2.00000
     54      -9.8024      2.00000
     55      -9.6293      2.00000
     56      -9.5904      2.00000
     57      -9.5294      2.00000
     58      -9.3918      2.00000
     59      -9.3317      2.00000
     60      -9.2273      2.00000
     61      -9.1572      2.00000
     62      -9.0682      2.00000
     63      -8.9603      2.00000
     64      -8.9445      2.00000
     65      -8.6989      2.00000
     66      -8.6749      2.00000
     67      -2.5029      2.00000
     68      -2.3818      2.00000
     69      -2.1169      2.00000
     70      -2.1033      2.00000
     71      -1.8806      2.00000
     72      -1.8458      2.00000
     73      -1.7346      2.00000
     74      -1.6211      2.00000
     75      -1.5865      2.00000
     76      -1.5664      2.00000
     77      -1.4841      2.00000
     78      -1.4410      2.00000
     79      -1.3484      2.00000
     80      -1.2667      2.00000
     81      -1.1811      2.00000
     82      -1.1169      2.00000
     83      -1.0977      2.00000
     84      -0.9420      2.00000
     85      -0.8595      2.00000
     86      -0.8280      2.00000
     87      -0.7021      2.00000
     88      -0.6845      2.00000
     89      -0.6138      2.00000
     90      -0.5772      2.00000
     91      -0.5323      2.00000
     92      -0.4614      2.00000
     93      -0.4348      2.00000
     94      -0.3543      2.00000
     95      -0.3064      2.00000
     96      -0.2431      2.00000
     97      -0.2207      2.00000
     98      -0.1383      2.00000
     99      -0.0926      2.00000
    100       0.0110      2.00000
    101       0.0331      2.00000
    102       0.0785      2.00000
    103       0.1478      2.00000
    104       0.1898      2.00000
    105       0.2896      2.00000
    106       0.3110      2.00000
    107       0.3557      2.00000
    108       0.3862      2.00000
    109       0.4370      2.00000
    110       0.5271      2.00000
    111       0.5899      2.00000
    112       0.6599      2.00000
    113       0.7040      2.00000
    114       0.7485      2.00000
    115       0.8376      2.00000
    116       0.9531      2.00000
    117       0.9991      2.00000
    118       1.0279      2.00000
    119       1.4584      2.00000
    120       1.5333      2.00000
    121       2.2624      2.03420
    122       2.5439      1.52081
    123       2.5530      1.45472
    124       2.6231      0.88188
    125       2.6287      0.83539
    126       2.6453      0.69920
    127       2.6584      0.59675
    128       2.6700      0.51055
    129       2.6743      0.47985
    130       2.6826      0.42233
    131       2.6907      0.36947
    132       2.6976      0.32655
    133       2.7013      0.30460
    134       2.7082      0.26490
    135       2.7175      0.21541
    136       2.7238      0.18479
    137       2.7286      0.16249
    138       2.7320      0.14721
    139       2.7344      0.13702
    140       2.7368      0.12701
    141       2.7406      0.11176
    142       2.7462      0.09081
    143       2.7579      0.05147
    144       2.7614      0.04118
    145       2.7661      0.02800
    146       2.7669      0.02565
    147       2.7767      0.00182
    148       2.7798     -0.00492
    149       2.7885     -0.02169
    150       2.7900     -0.02435
    151       2.7967     -0.03484
    152       2.8002     -0.03972

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6394      2.00000
      2     -32.6230      2.00000
      3     -32.5211      2.00000
      4     -32.5188      2.00000
      5     -32.5051      2.00000
      6     -32.4825      2.00000
      7     -32.4336      2.00000
      8     -32.4269      2.00000
      9     -32.1311      2.00000
     10     -32.1163      2.00000
     11     -32.0893      2.00000
     12     -32.0623      2.00000
     13     -16.0743      2.00000
     14     -16.0350      2.00000
     15     -15.8394      2.00000
     16     -15.8290      2.00000
     17     -15.7376      2.00000
     18     -15.7318      2.00000
     19     -15.6462      2.00000
     20     -15.6412      2.00000
     21     -15.6281      2.00000
     22     -15.6034      2.00000
     23     -15.5791      2.00000
     24     -15.5551      2.00000
     25     -15.4998      2.00000
     26     -15.4972      2.00000
     27     -15.4528      2.00000
     28     -15.4440      2.00000
     29     -15.4167      2.00000
     30     -15.3960      2.00000
     31     -15.3714      2.00000
     32     -15.3546      2.00000
     33     -15.3282      2.00000
     34     -15.3268      2.00000
     35     -15.3163      2.00000
     36     -15.3082      2.00000
     37     -15.2157      2.00000
     38     -15.1742      2.00000
     39     -15.0920      2.00000
     40     -15.0874      2.00000
     41     -15.0540      2.00000
     42     -15.0441      2.00000
     43     -14.9971      2.00000
     44     -14.9897      2.00000
     45     -14.9370      2.00000
     46     -14.9260      2.00000
     47     -14.7750      2.00000
     48     -14.7699      2.00000
     49     -10.4386      2.00000
     50     -10.3856      2.00000
     51     -10.0827      2.00000
     52     -10.0763      2.00000
     53      -9.8767      2.00000
     54      -9.8182      2.00000
     55      -9.6346      2.00000
     56      -9.6117      2.00000
     57      -9.4993      2.00000
     58      -9.4026      2.00000
     59      -9.2881      2.00000
     60      -9.2795      2.00000
     61      -9.1404      2.00000
     62      -9.0816      2.00000
     63      -8.9840      2.00000
     64      -8.9670      2.00000
     65      -8.7034      2.00000
     66      -8.6947      2.00000
     67      -2.5189      2.00000
     68      -2.4350      2.00000
     69      -2.0209      2.00000
     70      -1.9847      2.00000
     71      -1.9613      2.00000
     72      -1.9526      2.00000
     73      -1.7037      2.00000
     74      -1.6590      2.00000
     75      -1.6129      2.00000
     76      -1.6038      2.00000
     77      -1.4741      2.00000
     78      -1.4569      2.00000
     79      -1.3931      2.00000
     80      -1.3437      2.00000
     81      -1.2288      2.00000
     82      -1.2094      2.00000
     83      -0.9707      2.00000
     84      -0.9439      2.00000
     85      -0.8509      2.00000
     86      -0.8328      2.00000
     87      -0.7985      2.00000
     88      -0.7596      2.00000
     89      -0.6562      2.00000
     90      -0.6429      2.00000
     91      -0.5157      2.00000
     92      -0.5036      2.00000
     93      -0.4418      2.00000
     94      -0.3690      2.00000
     95      -0.2628      2.00000
     96      -0.2411      2.00000
     97      -0.1344      2.00000
     98      -0.0824      2.00000
     99      -0.0554      2.00000
    100      -0.0506      2.00000
    101       0.0396      2.00000
    102       0.0592      2.00000
    103       0.2249      2.00000
    104       0.2675      2.00000
    105       0.2942      2.00000
    106       0.3198      2.00000
    107       0.3902      2.00000
    108       0.4056      2.00000
    109       0.5397      2.00000
    110       0.5496      2.00000
    111       0.5780      2.00000
    112       0.6080      2.00000
    113       0.7395      2.00000
    114       0.7767      2.00000
    115       0.8685      2.00000
    116       0.9318      2.00000
    117       1.0536      2.00000
    118       1.0633      2.00000
    119       1.4655      2.00000
    120       1.4851      2.00000
    121       2.4822      1.86985
    122       2.5005      1.78571
    123       2.5829      1.21967
    124       2.5868      1.18748
    125       2.6261      0.85704
    126       2.6292      0.83129
    127       2.6581      0.59899
    128       2.6650      0.54703
    129       2.6781      0.45316
    130       2.6831      0.41884
    131       2.6901      0.37297
    132       2.6913      0.36566
    133       2.7100      0.25509
    134       2.7129      0.23964
    135       2.7177      0.21450
    136       2.7209      0.19853
    137       2.7239      0.18425
    138       2.7280      0.16502
    139       2.7352      0.13354
    140       2.7385      0.12035
    141       2.7442      0.09805
    142       2.7488      0.08137
    143       2.7535      0.06534
    144       2.7568      0.05498
    145       2.7611      0.04193
    146       2.7650      0.03077
    147       2.7707      0.01606
    148       2.7772      0.00077
    149       2.7883     -0.02132
    150       2.7920     -0.02762
    151       2.7934     -0.02980
    152       2.8019     -0.04195

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6489      2.00000
      2     -32.6134      2.00000
      3     -32.5212      2.00000
      4     -32.5189      2.00000
      5     -32.5170      2.00000
      6     -32.4705      2.00000
      7     -32.4336      2.00000
      8     -32.4269      2.00000
      9     -32.1311      2.00000
     10     -32.1176      2.00000
     11     -32.0943      2.00000
     12     -32.0555      2.00000
     13     -16.1238      2.00000
     14     -16.0482      2.00000
     15     -15.8575      2.00000
     16     -15.7721      2.00000
     17     -15.7379      2.00000
     18     -15.7304      2.00000
     19     -15.7283      2.00000
     20     -15.7137      2.00000
     21     -15.6484      2.00000
     22     -15.6199      2.00000
     23     -15.5810      2.00000
     24     -15.5550      2.00000
     25     -15.4992      2.00000
     26     -15.4846      2.00000
     27     -15.4339      2.00000
     28     -15.4147      2.00000
     29     -15.4039      2.00000
     30     -15.3793      2.00000
     31     -15.3576      2.00000
     32     -15.3491      2.00000
     33     -15.3305      2.00000
     34     -15.3186      2.00000
     35     -15.3023      2.00000
     36     -15.2670      2.00000
     37     -15.1936      2.00000
     38     -15.1711      2.00000
     39     -15.1354      2.00000
     40     -15.1207      2.00000
     41     -15.1021      2.00000
     42     -15.0150      2.00000
     43     -15.0080      2.00000
     44     -14.9881      2.00000
     45     -14.8764      2.00000
     46     -14.8430      2.00000
     47     -14.8075      2.00000
     48     -14.6964      2.00000
     49     -10.5237      2.00000
     50     -10.4319      2.00000
     51     -10.1189      2.00000
     52     -10.0944      2.00000
     53      -9.9416      2.00000
     54      -9.7918      2.00000
     55      -9.6336      2.00000
     56      -9.5850      2.00000
     57      -9.5191      2.00000
     58      -9.4248      2.00000
     59      -9.3112      2.00000
     60      -9.2419      2.00000
     61      -9.1501      2.00000
     62      -9.0628      2.00000
     63      -8.9384      2.00000
     64      -8.9155      2.00000
     65      -8.6857      2.00000
     66      -8.6640      2.00000
     67      -2.4557      2.00000
     68      -2.3522      2.00000
     69      -2.1848      2.00000
     70      -2.1450      2.00000
     71      -1.8791      2.00000
     72      -1.7949      2.00000
     73      -1.7053      2.00000
     74      -1.6626      2.00000
     75      -1.5658      2.00000
     76      -1.5125      2.00000
     77      -1.4359      2.00000
     78      -1.3497      2.00000
     79      -1.3284      2.00000
     80      -1.2698      2.00000
     81      -1.1405      2.00000
     82      -1.1054      2.00000
     83      -1.0612      2.00000
     84      -0.8808      2.00000
     85      -0.8421      2.00000
     86      -0.8223      2.00000
     87      -0.7771      2.00000
     88      -0.6649      2.00000
     89      -0.6245      2.00000
     90      -0.6038      2.00000
     91      -0.4947      2.00000
     92      -0.4403      2.00000
     93      -0.3549      2.00000
     94      -0.3171      2.00000
     95      -0.2534      2.00000
     96      -0.2381      2.00000
     97      -0.2160      2.00000
     98      -0.1709      2.00000
     99      -0.1129      2.00000
    100      -0.0976      2.00000
    101       0.0326      2.00000
    102       0.0886      2.00000
    103       0.0973      2.00000
    104       0.2101      2.00000
    105       0.2529      2.00000
    106       0.3126      2.00000
    107       0.3387      2.00000
    108       0.3745      2.00000
    109       0.4590      2.00000
    110       0.4893      2.00000
    111       0.5125      2.00000
    112       0.5978      2.00000
    113       0.6490      2.00000
    114       0.7069      2.00000
    115       0.8156      2.00000
    116       0.9154      2.00000
    117       0.9704      2.00000
    118       1.0246      2.00000
    119       1.4947      2.00000
    120       1.5531      2.00000
    121       2.0893      2.00147
    122       2.5366      1.57140
    123       2.5757      1.27828
    124       2.5851      1.20213
    125       2.6297      0.82733
    126       2.6534      0.63558
    127       2.6622      0.56805
    128       2.6698      0.51182
    129       2.6743      0.47961
    130       2.6819      0.42695
    131       2.6877      0.38867
    132       2.6981      0.32323
    133       2.7032      0.29340
    134       2.7080      0.26601
    135       2.7181      0.21254
    136       2.7214      0.19601
    137       2.7280      0.16490
    138       2.7317      0.14877
    139       2.7360      0.13038
    140       2.7376      0.12401
    141       2.7445      0.09704
    142       2.7527      0.06815
    143       2.7555      0.05888
    144       2.7659      0.02844
    145       2.7719      0.01304
    146       2.7733      0.00964
    147       2.7785     -0.00206
    148       2.7874     -0.01973
    149       2.7897     -0.02378
    150       2.7939     -0.03067
    151       2.7953     -0.03273
    152       2.8028     -0.04298

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6450      2.00000
      2     -32.6174      2.00000
      3     -32.5212      2.00000
      4     -32.5188      2.00000
      5     -32.5121      2.00000
      6     -32.4755      2.00000
      7     -32.4336      2.00000
      8     -32.4269      2.00000
      9     -32.1311      2.00000
     10     -32.1169      2.00000
     11     -32.0922      2.00000
     12     -32.0586      2.00000
     13     -16.1043      2.00000
     14     -16.0326      2.00000
     15     -15.8605      2.00000
     16     -15.7965      2.00000
     17     -15.7377      2.00000
     18     -15.7278      2.00000
     19     -15.7082      2.00000
     20     -15.6775      2.00000
     21     -15.6282      2.00000
     22     -15.5966      2.00000
     23     -15.5780      2.00000
     24     -15.5561      2.00000
     25     -15.5228      2.00000
     26     -15.4739      2.00000
     27     -15.4542      2.00000
     28     -15.4301      2.00000
     29     -15.4175      2.00000
     30     -15.3884      2.00000
     31     -15.3638      2.00000
     32     -15.3445      2.00000
     33     -15.3312      2.00000
     34     -15.3201      2.00000
     35     -15.3144      2.00000
     36     -15.2359      2.00000
     37     -15.2214      2.00000
     38     -15.1818      2.00000
     39     -15.1311      2.00000
     40     -15.0997      2.00000
     41     -15.0798      2.00000
     42     -15.0283      2.00000
     43     -15.0169      2.00000
     44     -14.9835      2.00000
     45     -14.8990      2.00000
     46     -14.8744      2.00000
     47     -14.7983      2.00000
     48     -14.7297      2.00000
     49     -10.4811      2.00000
     50     -10.4062      2.00000
     51     -10.0964      2.00000
     52     -10.0864      2.00000
     53      -9.9232      2.00000
     54      -9.8126      2.00000
     55      -9.6285      2.00000
     56      -9.5974      2.00000
     57      -9.5111      2.00000
     58      -9.4197      2.00000
     59      -9.2679      2.00000
     60      -9.2533      2.00000
     61      -9.1670      2.00000
     62      -9.0625      2.00000
     63      -8.9614      2.00000
     64      -8.9498      2.00000
     65      -8.6975      2.00000
     66      -8.6779      2.00000
     67      -2.4999      2.00000
     68      -2.3889      2.00000
     69      -2.1135      2.00000
     70      -2.0869      2.00000
     71      -1.8931      2.00000
     72      -1.8607      2.00000
     73      -1.7598      2.00000
     74      -1.6658      2.00000
     75      -1.5953      2.00000
     76      -1.5276      2.00000
     77      -1.4072      2.00000
     78      -1.3649      2.00000
     79      -1.2775      2.00000
     80      -1.2486      2.00000
     81      -1.2260      2.00000
     82      -1.2233      2.00000
     83      -1.0536      2.00000
     84      -1.0265      2.00000
     85      -0.8709      2.00000
     86      -0.8186      2.00000
     87      -0.7464      2.00000
     88      -0.7356      2.00000
     89      -0.6642      2.00000
     90      -0.5792      2.00000
     91      -0.5028      2.00000
     92      -0.4476      2.00000
     93      -0.4065      2.00000
     94      -0.3662      2.00000
     95      -0.3010      2.00000
     96      -0.2284      2.00000
     97      -0.2113      2.00000
     98      -0.1289      2.00000
     99      -0.0958      2.00000
    100       0.0565      2.00000
    101       0.0682      2.00000
    102       0.1568      2.00000
    103       0.1757      2.00000
    104       0.2534      2.00000
    105       0.2673      2.00000
    106       0.3012      2.00000
    107       0.3324      2.00000
    108       0.3787      2.00000
    109       0.4308      2.00000
    110       0.4609      2.00000
    111       0.5470      2.00000
    112       0.5908      2.00000
    113       0.7083      2.00000
    114       0.7932      2.00000
    115       0.7997      2.00000
    116       0.9648      2.00000
    117       1.0127      2.00000
    118       1.0301      2.00000
    119       1.4770      2.00000
    120       1.5247      2.00000
    121       2.2660      2.03572
    122       2.5430      1.52716
    123       2.5594      1.40686
    124       2.6200      0.90856
    125       2.6252      0.86420
    126       2.6409      0.73476
    127       2.6578      0.60165
    128       2.6714      0.50022
    129       2.6770      0.46106
    130       2.6859      0.40052
    131       2.6889      0.38104
    132       2.6980      0.32372
    133       2.7018      0.30139
    134       2.7113      0.24831
    135       2.7185      0.21042
    136       2.7222      0.19226
    137       2.7256      0.17617
    138       2.7326      0.14461
    139       2.7342      0.13781
    140       2.7382      0.12147
    141       2.7434      0.10098
    142       2.7464      0.08995
    143       2.7564      0.05615
    144       2.7618      0.03988
    145       2.7639      0.03406
    146       2.7683      0.02203
    147       2.7748      0.00622
    148       2.7759      0.00355
    149       2.7832     -0.01189
    150       2.7942     -0.03105
    151       2.7976     -0.03607
    152       2.8019     -0.04190

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6394      2.00000
      2     -32.6230      2.00000
      3     -32.5211      2.00000
      4     -32.5188      2.00000
      5     -32.5051      2.00000
      6     -32.4825      2.00000
      7     -32.4335      2.00000
      8     -32.4268      2.00000
      9     -32.1311      2.00000
     10     -32.1163      2.00000
     11     -32.0893      2.00000
     12     -32.0623      2.00000
     13     -16.0741      2.00000
     14     -16.0347      2.00000
     15     -15.8406      2.00000
     16     -15.8301      2.00000
     17     -15.7345      2.00000
     18     -15.7271      2.00000
     19     -15.6462      2.00000
     20     -15.6381      2.00000
     21     -15.6279      2.00000
     22     -15.6037      2.00000
     23     -15.5824      2.00000
     24     -15.5593      2.00000
     25     -15.5055      2.00000
     26     -15.5024      2.00000
     27     -15.4542      2.00000
     28     -15.4442      2.00000
     29     -15.4166      2.00000
     30     -15.3968      2.00000
     31     -15.3739      2.00000
     32     -15.3536      2.00000
     33     -15.3268      2.00000
     34     -15.3262      2.00000
     35     -15.3152      2.00000
     36     -15.3081      2.00000
     37     -15.2058      2.00000
     38     -15.1641      2.00000
     39     -15.0897      2.00000
     40     -15.0885      2.00000
     41     -15.0572      2.00000
     42     -15.0469      2.00000
     43     -14.9977      2.00000
     44     -14.9887      2.00000
     45     -14.9389      2.00000
     46     -14.9277      2.00000
     47     -14.7761      2.00000
     48     -14.7709      2.00000
     49     -10.4384      2.00000
     50     -10.3854      2.00000
     51     -10.0826      2.00000
     52     -10.0756      2.00000
     53      -9.8755      2.00000
     54      -9.8152      2.00000
     55      -9.6399      2.00000
     56      -9.6137      2.00000
     57      -9.5060      2.00000
     58      -9.4099      2.00000
     59      -9.2742      2.00000
     60      -9.2687      2.00000
     61      -9.1438      2.00000
     62      -9.0836      2.00000
     63      -8.9852      2.00000
     64      -8.9672      2.00000
     65      -8.7042      2.00000
     66      -8.6958      2.00000
     67      -2.5204      2.00000
     68      -2.4364      2.00000
     69      -2.0253      2.00000
     70      -1.9833      2.00000
     71      -1.9612      2.00000
     72      -1.9353      2.00000
     73      -1.7213      2.00000
     74      -1.7016      2.00000
     75      -1.6540      2.00000
     76      -1.6328      2.00000
     77      -1.3925      2.00000
     78      -1.3713      2.00000
     79      -1.3285      2.00000
     80      -1.3169      2.00000
     81      -1.2331      2.00000
     82      -1.2232      2.00000
     83      -1.0116      2.00000
     84      -0.9830      2.00000
     85      -0.9055      2.00000
     86      -0.8845      2.00000
     87      -0.7711      2.00000
     88      -0.7597      2.00000
     89      -0.6500      2.00000
     90      -0.6477      2.00000
     91      -0.5100      2.00000
     92      -0.4581      2.00000
     93      -0.4501      2.00000
     94      -0.4284      2.00000
     95      -0.3064      2.00000
     96      -0.2880      2.00000
     97      -0.1157      2.00000
     98      -0.0692      2.00000
     99      -0.0099      2.00000
    100      -0.0045      2.00000
    101       0.0583      2.00000
    102       0.0824      2.00000
    103       0.2220      2.00000
    104       0.2502      2.00000
    105       0.3575      2.00000
    106       0.3666      2.00000
    107       0.3895      2.00000
    108       0.4148      2.00000
    109       0.4958      2.00000
    110       0.5131      2.00000
    111       0.5911      2.00000
    112       0.6346      2.00000
    113       0.7097      2.00000
    114       0.7268      2.00000
    115       0.8705      2.00000
    116       0.9273      2.00000
    117       1.0494      2.00000
    118       1.0587      2.00000
    119       1.4660      2.00000
    120       1.4867      2.00000
    121       2.4853      1.85677
    122       2.5037      1.76947
    123       2.5791      1.25105
    124       2.5839      1.21182
    125       2.6270      0.84978
    126       2.6306      0.81925
    127       2.6558      0.61669
    128       2.6613      0.57486
    129       2.6811      0.43237
    130       2.6819      0.42702
    131       2.6859      0.40065
    132       2.6886      0.38310
    133       2.7128      0.24007
    134       2.7165      0.22085
    135       2.7217      0.19454
    136       2.7231      0.18799
    137       2.7284      0.16335
    138       2.7323      0.14623
    139       2.7353      0.13320
    140       2.7360      0.13036
    141       2.7425      0.10457
    142       2.7457      0.09248
    143       2.7511      0.07353
    144       2.7541      0.06351
    145       2.7574      0.05301
    146       2.7615      0.04079
    147       2.7768      0.00148
    148       2.7808     -0.00698
    149       2.7875     -0.01998
    150       2.7918     -0.02731
    151       2.7939     -0.03068
    152       2.7998     -0.03916


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.345 -18.233   0.016  -0.134   0.047  -0.011   0.080  -0.027
-18.233   9.374  -0.008   0.064  -0.023   0.006  -0.050   0.017
  0.016  -0.008  13.367   0.003   0.001  -6.374  -0.004   0.000
 -0.134   0.064   0.003  13.359   0.002  -0.004  -6.355  -0.004
  0.047  -0.023   0.001   0.002  13.356   0.000  -0.004  -6.360
 -0.011   0.006  -6.374  -0.004   0.000  14.253   0.005   0.002
  0.080  -0.050  -0.004  -6.355  -0.004   0.005  14.234   0.003
 -0.027   0.017   0.000  -0.004  -6.360   0.002   0.003  14.237
  0.002   0.000   0.017  -0.002   0.004  -0.007   0.000  -0.003
  0.003  -0.000  -0.041   0.005  -0.002   0.018  -0.003   0.000
 -0.001   0.000  -0.003  -0.052  -0.009   0.002   0.022   0.004
  0.001  -0.000  -0.002   0.015  -0.043   0.000  -0.007   0.019
 -0.004   0.001  -0.006  -0.001   0.014   0.004   0.000  -0.005
 -0.003  -0.000  -0.033   0.003  -0.008   0.016  -0.001   0.006
 -0.006   0.001   0.077  -0.009   0.003  -0.039   0.006  -0.001
  0.003  -0.001   0.006   0.098   0.017  -0.004  -0.048  -0.008
 -0.003   0.001   0.003  -0.029   0.081  -0.001   0.014  -0.040
  0.009  -0.002   0.012   0.002  -0.026  -0.008  -0.001   0.012
  0.000  -0.000  -0.004   0.001  -0.004   0.003  -0.001  -0.000
  0.002   0.000   0.002   0.001   0.002  -0.000  -0.004  -0.003
  0.000  -0.000  -0.011   0.000   0.004   0.004  -0.002  -0.001
  0.002  -0.000  -0.001  -0.008  -0.002   0.002  -0.000   0.001
 -0.001   0.001   0.004   0.005  -0.008  -0.001  -0.001   0.001
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.005   0.001   0.000   0.002  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.004   0.003  -0.001  -0.000
  0.002   0.000   0.002   0.001   0.002  -0.000  -0.004  -0.003
  0.000  -0.000  -0.011   0.000   0.004   0.004  -0.002  -0.001
  0.002  -0.000  -0.001  -0.008  -0.002   0.002  -0.000   0.001
 -0.001   0.001   0.004   0.005  -0.008  -0.001  -0.001   0.001
  0.001  -0.000   0.000  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.005   0.001   0.000   0.002  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.981  -0.050   0.000  -0.009   0.004  -0.001  -0.005   0.001   0.008   0.003   0.012  -0.005   0.001   0.002   0.002   0.001
 -0.050   0.592  -0.017  -0.140   0.034   0.004   0.025  -0.004  -0.032   0.012  -0.064   0.076  -0.032  -0.005  -0.001  -0.009
  0.000  -0.017   2.021  -0.003  -0.007  -0.009   0.001   0.005   0.010  -0.073   0.015  -0.032   0.027  -0.002  -0.005   0.002
 -0.009  -0.140  -0.003   2.005   0.003   0.001   0.002  -0.003  -0.031  -0.004  -0.085  -0.006  -0.003  -0.004  -0.001  -0.006
  0.004   0.034  -0.007   0.003   2.020   0.005  -0.002  -0.008  -0.005  -0.033  -0.034  -0.080   0.036  -0.001  -0.004  -0.002
 -0.001   0.004  -0.009   0.001   0.005   0.007  -0.000  -0.001  -0.003   0.017  -0.004   0.012  -0.007  -0.000   0.003  -0.001
 -0.005   0.025   0.001   0.002  -0.002  -0.000   0.004   0.001   0.011  -0.001   0.021   0.006   0.002   0.002  -0.000   0.003
  0.001  -0.004   0.005  -0.003  -0.008  -0.001   0.001   0.006   0.000   0.012   0.012   0.021  -0.009   0.000   0.002   0.002
  0.008  -0.032   0.010  -0.031  -0.005  -0.003   0.011   0.000   0.352  -0.011   0.110   0.057   0.035   0.051  -0.002   0.019
  0.003   0.012  -0.073  -0.004  -0.033   0.017  -0.001   0.012  -0.011   0.317  -0.011   0.100   0.039  -0.002   0.046  -0.002
  0.012  -0.064   0.015  -0.085  -0.034  -0.004   0.021   0.012   0.110  -0.011   0.360   0.027   0.041   0.020  -0.002   0.048
 -0.005   0.076  -0.032  -0.006  -0.080   0.012   0.006   0.021   0.057   0.100   0.027   0.333   0.061   0.007   0.017   0.005
  0.001  -0.032   0.027  -0.003   0.036  -0.007   0.002  -0.009   0.035   0.039   0.041   0.061   0.481   0.006   0.008   0.005
  0.002  -0.005  -0.002  -0.004  -0.001  -0.000   0.002   0.000   0.051  -0.002   0.020   0.007   0.006   0.008  -0.000   0.003
  0.002  -0.001  -0.005  -0.001  -0.004   0.003  -0.000   0.002  -0.002   0.046  -0.002   0.017   0.008  -0.000   0.007  -0.000
  0.001  -0.009   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.002   0.048   0.005   0.005   0.003  -0.000   0.007
  0.000   0.013  -0.004  -0.002  -0.005   0.002   0.001   0.003   0.007   0.017   0.005   0.048   0.011   0.001   0.003   0.001
 -0.001  -0.004   0.004   0.000   0.003  -0.001   0.000  -0.001   0.006   0.008   0.005   0.011   0.065   0.001   0.002   0.001
 -0.014   0.051  -0.017   0.027  -0.071   0.009  -0.016   0.005  -0.132  -0.030  -0.160  -0.157  -0.297  -0.021  -0.007  -0.022
  0.034  -0.407   0.000  -0.014   0.001   0.007  -0.032  -0.012  -0.303  -0.002  -0.164  -0.093   0.015  -0.047   0.002  -0.024
 -0.010   0.119  -0.153  -0.027   0.080   0.024   0.005  -0.040  -0.006  -0.321  -0.003  -0.245  -0.222   0.000  -0.054   0.000
  0.001   0.071   0.018  -0.160  -0.024  -0.004   0.016   0.006   0.146   0.026  -0.108  -0.007   0.002   0.022   0.001  -0.016
  0.016  -0.261   0.081   0.054  -0.133  -0.040  -0.017   0.012  -0.069  -0.247  -0.038  -0.375  -0.269  -0.011  -0.040  -0.007
  0.000  -0.057   0.050  -0.003   0.073  -0.021  -0.004  -0.028   0.008  -0.166  -0.013  -0.223  -0.191   0.001  -0.028  -0.002
 -0.020   0.034   0.136   0.032  -0.008  -0.035  -0.015  -0.001  -0.113   0.149  -0.140   0.011   0.403  -0.021   0.026  -0.020
  0.015  -0.043   0.036  -0.031   0.080  -0.016   0.017  -0.008   0.195   0.044   0.161   0.186   0.324   0.027   0.009   0.024
 -0.038   0.437   0.001   0.006  -0.012  -0.008   0.036   0.016   0.338  -0.012   0.176   0.112  -0.009   0.054  -0.003   0.027
  0.011  -0.131   0.184   0.032  -0.097  -0.033  -0.007   0.046   0.035   0.375  -0.009   0.277   0.243   0.002   0.063  -0.001
 -0.001  -0.048  -0.019   0.176   0.032   0.004  -0.020  -0.009  -0.182  -0.017   0.166  -0.013  -0.012  -0.026  -0.001   0.023
 -0.018   0.294  -0.096  -0.059   0.150   0.045   0.018  -0.016   0.101   0.262  -0.016   0.437   0.300   0.014   0.043   0.003
 -0.001   0.075  -0.058   0.004  -0.088   0.024   0.003   0.032   0.001   0.205   0.016   0.263   0.200  -0.000   0.033   0.002
  0.020  -0.032  -0.157  -0.037   0.005   0.041   0.016   0.003   0.152  -0.164   0.131   0.009  -0.514   0.025  -0.029   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0443: real time      0.0443
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7634: real time      0.7635
    STRESS:  cpu time      1.0984: real time      1.0987
    FORCOR:  cpu time      0.0205: real time      0.0205
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0019: real time      0.0019
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5704.04732  5840.92282-15975.62994     6.34985    -4.55726    22.93900
  Hartree 10521.44128 10580.42184 -8712.53940     4.20040    -2.62337    15.60260
  E(xc)   -1030.56661 -1030.32167 -1034.39309    -0.00831    -0.01162    -0.01481
  Local  -21181.91159-21374.62872 19751.39747   -10.41229     7.42322   -37.78696
  n-local  2083.99454  2082.60421  2097.02864    -0.15499    -0.11226     0.72574
  augment  -546.83257  -545.99992  -543.34457     0.05624     0.00039     0.02417
  Kinetic  3923.95606  3921.99444  3899.51095     0.42893     0.29285    -2.79219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.16092   -11.29635    -4.25929     0.45984     0.41194    -1.30246
  in kB     -15.53013   -14.42603    -5.43934     0.58724     0.52607    -1.66330
  external pressure =      -11.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.460E+02 -.429E+02 0.666E+03   0.433E+02 0.423E+02 -.660E+03   0.204E+01 0.120E+01 -.615E+01   -.106E-01 0.109E+00 -.616E-02
   -.808E+02 0.944E+00 -.659E+03   0.777E+02 0.835E+00 0.653E+03   0.340E+01 -.274E+01 0.605E+01   -.111E-01 0.132E+00 -.185E-01
   0.639E+02 0.614E+01 -.331E+01   -.610E+02 -.370E+01 0.217E+01   -.316E+01 -.349E+01 0.598E+00   0.409E-02 0.133E+00 -.301E-01
   -.479E+02 0.394E+02 0.655E+03   0.451E+02 -.389E+02 -.649E+03   0.213E+01 -.122E+01 -.595E+01   0.277E-02 -.955E-01 -.976E-02
   -.795E+02 -.215E+02 -.650E+03   0.762E+02 0.192E+02 0.644E+03   0.334E+01 0.359E+01 0.592E+01   0.492E-02 -.113E+00 -.583E-01
   0.616E+02 -.252E+01 -.168E+02   -.584E+02 -.199E+00 0.155E+02   -.337E+01 0.349E+01 0.104E+01   -.112E-02 -.130E+00 -.567E-01
   0.128E+02 -.937E+01 0.688E+03   -.125E+02 0.818E+01 -.681E+03   0.187E-01 0.714E+00 -.500E+01   0.381E-02 -.244E-02 -.569E-01
   0.111E+02 -.920E+01 -.668E+03   -.107E+02 0.734E+01 0.661E+03   -.386E+00 0.179E+01 0.715E+01   0.342E-02 0.835E-02 0.207E-02
   0.111E+02 -.214E+02 -.160E+02   -.110E+02 0.214E+02 0.149E+02   0.294E+00 0.815E-01 0.106E+00   0.985E-03 0.866E-01 -.291E-01
   0.160E+02 0.285E+02 0.679E+03   -.156E+02 -.272E+02 -.673E+03   -.102E+00 -.619E+00 -.481E+01   0.432E-02 -.793E-01 -.564E-01
   0.201E+02 0.435E+02 -.653E+03   -.193E+02 -.411E+02 0.645E+03   -.954E+00 -.261E+01 0.738E+01   0.143E-04 -.526E-01 -.701E-02
   0.131E+02 -.172E+02 0.615E+01   -.133E+02 0.168E+02 -.877E+01   0.463E+00 0.733E+00 0.196E+01   0.589E-02 -.120E-01 -.300E-01
   0.147E+02 -.568E+02 0.370E+03   -.141E+02 0.574E+02 -.370E+03   -.154E-01 -.104E+01 0.709E+00   -.274E-01 0.266E-01 0.398E-01
   0.109E+02 -.881E+02 -.370E+03   -.100E+02 0.871E+02 0.370E+03   -.103E+01 0.156E+01 0.389E+00   -.294E-01 0.255E-01 -.467E-01
   -.235E-01 -.955E+01 0.217E+02   -.735E+00 0.906E+01 -.209E+02   0.764E+00 0.643E+00 -.168E+01   -.341E-02 -.923E-02 -.522E-01
   -.283E+01 0.505E+02 0.368E+03   0.281E+01 -.509E+02 -.368E+03   0.639E+00 0.644E+00 0.922E+00   0.315E-01 0.244E-01 0.405E-01
   0.200E+02 0.737E+02 -.371E+03   -.189E+02 -.726E+02 0.370E+03   -.136E+01 -.176E+01 0.524E+00   0.261E-01 -.273E-01 -.576E-01
   -.501E+01 0.287E+02 0.121E+02   0.435E+01 -.282E+02 -.113E+02   0.981E+00 -.841E+00 -.138E+01   0.948E-02 -.291E-01 -.524E-01
   0.495E+02 0.156E+02 0.373E+03   -.505E+02 -.152E+02 -.373E+03   0.138E+01 0.284E+00 0.181E+00   0.327E-01 -.415E-01 -.473E-02
   0.717E+02 0.187E+02 -.376E+03   -.718E+02 -.178E+02 0.376E+03   0.622E-01 -.102E+01 0.584E+00   0.125E-02 -.565E-01 -.935E-02
   -.125E+02 0.173E+02 -.129E+02   0.125E+02 -.171E+02 0.131E+02   0.840E-01 -.456E-01 -.652E+00   0.199E-01 -.882E-01 -.609E-01
   0.490E+02 -.223E+02 0.379E+03   -.499E+02 0.219E+02 -.379E+03   0.135E+01 -.311E+00 0.223E+00   0.606E-02 0.871E-01 0.112E-01
   0.705E+02 -.209E+02 -.385E+03   -.706E+02 0.200E+02 0.385E+03   -.243E-01 0.110E+01 0.124E+01   0.170E-02 0.952E-01 -.115E-01
   -.135E+02 -.161E+02 0.632E+00   0.136E+02 0.160E+02 -.411E+00   0.126E+00 0.172E+00 -.655E+00   0.987E-02 0.627E-01 -.291E-01
   -.515E+02 -.360E+02 -.416E+01   0.507E+02 0.349E+02 0.431E+01   0.979E+00 0.127E+01 -.325E+00   0.111E-01 0.842E-01 -.106E-01
   -.262E+02 -.262E+02 0.324E+03   0.270E+02 0.270E+02 -.324E+03   -.158E+01 -.143E+01 -.129E+01   -.722E-02 0.218E-01 -.284E-01
   -.271E+02 -.561E+02 -.341E+03   0.279E+02 0.555E+02 0.341E+03   -.120E+01 0.254E+00 0.304E+00   0.178E-02 0.536E-01 0.182E-01
   -.545E+02 0.328E+02 -.270E+01   0.536E+02 -.317E+02 0.305E+01   0.100E+01 -.126E+01 -.517E+00   -.355E-01 -.687E-01 -.466E-01
   -.259E+02 0.319E+02 0.319E+03   0.268E+02 -.326E+02 -.319E+03   -.157E+01 0.143E+01 -.126E+01   -.285E-01 -.700E-01 -.243E-01
   -.259E+02 0.681E+02 -.338E+03   0.267E+02 -.675E+02 0.338E+03   -.117E+01 -.121E+00 0.123E+00   -.844E-03 -.695E-01 0.969E-02
 -----------------------------------------------------------------------------------------------
   -.317E+01 -.452E+00 -.506E+01   0.924E-13 0.000E+00 0.114E-12   0.314E+01 0.448E+00 0.575E+01   0.265E-01 0.592E-02 -.672E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.676456      0.722467      0.414257
      1.75745      4.63038      4.32416         0.265028     -0.833325      0.133546
      5.52451      3.31381      2.40960        -0.209015     -0.913710     -0.575825
      5.59290     10.85131      0.43811        -0.641472     -0.782241      0.472617
      5.48577     10.63796      4.31237         0.054492      1.134245      0.215928
      1.81895     12.02565      2.40627        -0.129352      0.641112     -0.251299
      0.94817      0.63679      0.43811         0.261949     -0.472392      1.218810
      0.98578      0.58436      4.21046         0.085564     -0.062562     -0.115055
      6.42061      6.99227      2.48857         0.362408      0.120516     -1.080886
      4.66562     14.69641      0.43811         0.275842      0.527469      1.346334
      4.73273     14.84643      4.15158        -0.094584     -0.328438      0.105030
      2.71761      8.24064      2.37353         0.218894      0.297494     -0.690541
      1.06958      7.21918      0.43811         0.511697     -0.455825      0.637691
      1.20053      7.14095      4.32906        -0.133162      0.554575      0.005734
      6.33292      0.48787      2.38482         0.001967      0.152064     -0.845337
      4.78703      8.11402      0.43811         0.646917      0.291406      0.741977
      4.88617      8.16127      4.33499        -0.173534     -0.706884      0.091688
      2.55603     14.90454      2.40057         0.325122     -0.408968     -0.690560
      2.71433     10.43072      0.43811         0.448952      0.654771      0.243156
      2.79642     10.59314      4.37772        -0.037136     -0.157334      0.211025
      4.65309     12.59076      2.44245         0.112285      0.005913     -0.477581
      6.43178      4.90248      0.43811         0.426168     -0.630712      0.276139
      6.51987      4.70677      4.35777        -0.092789      0.288225      0.558539
      0.92431      2.73959      2.42099         0.209485      0.171430     -0.462926
      3.53027      5.34806      2.43114         0.132177      0.278186     -0.178816
      3.75909      2.19525      0.43811        -0.743685     -0.672268     -0.876178
      3.62201      2.07283      4.56527        -0.375820     -0.277836      0.353885
      7.25634      9.95841      2.42827         0.069823     -0.219209     -0.210659
      0.04164     13.13795      0.43811        -0.740107      0.671138     -0.848602
     -0.09931     13.31313      4.60162        -0.361660      0.410696      0.277911
 -----------------------------------------------------------------------------------
    total drift:                               -0.002599      0.002540      0.013306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.07027656 eV

  energy  without entropy=     -188.60179848  energy(sigma->0) =     -188.91411720
 
 d Force = 0.4369827E+00[ 0.502E-01, 0.824E+00]  d Energy =-0.2487380E+01 0.292E+01
 d Force =-0.1909420E+03[-0.194E+03,-0.188E+03]  d Ewald  =-0.1909820E+03 0.400E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0250: real time      0.0250


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -12.16092      0.45984     -1.30246
      0.45984    -11.29635      0.41194
     -1.30246      0.41194     -4.25929
  FORCES: max atom, RMS     1.155901    0.583027
  FORCE total and by dimension    3.193370    1.134245
  Stress total and by dimension   17.256652   12.160918
 Conjugate gradient step on ions:
 trial-energy change:    2.487380  1 .order   -0.436983   -0.823803   -0.050162
  (g-gl).g = 0.582E+00      g.g   = 0.605E+00  gl.gl    = 0.108E+01
 g(Force)  = 0.605E+00   g(Stress)= 0.000E+00 ortho     = 0.227E-01
 gamma     =   0.53943
 trial     =   1.33457
 opt step  =   1.42111  (harmonic =   1.42111) maximal distance =0.07049949
 next E    =  -191.996265   (d E  =  -0.43861)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0052: real time      0.0177
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1957: real time      0.1957
     LOOP+:  cpu time    155.1922: real time    156.1084


--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0206
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.9044: real time      1.9053
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0458: real time      0.0458
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9762: real time      1.9778

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.3898944E-02  (-0.8449441E-01)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6755801 magnetization 

 Broyden mixing:
  rms(total) = 0.52852E-01    rms(broyden)= 0.52839E-01
  rms(prec ) = 0.60876E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.31910778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.96882558
  PAW double counting   =     19591.33050357   -19258.72193734
  entropy T*S    EENTRO =        -0.46497590
  eigenvalues    EBANDS =     -2244.01576918
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.06638472 eV

  energy without entropy =     -188.60140882  energy(sigma->0) =     -188.91139275


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0335
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8581: real time      2.8599
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0447
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9298: real time      2.9443

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.1890375E+00  (-0.9237511E-01)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.4768793 magnetization 

 Broyden mixing:
  rms(total) = 0.11725E+01    rms(broyden)= 0.11724E+01
  rms(prec ) = 0.16100E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0278
  0.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.37292415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97114700
  PAW double counting   =     19597.36050726   -19264.74728085
  entropy T*S    EENTRO =        -0.40825559
  eigenvalues    EBANDS =     -2244.21469219
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.25542218 eV

  energy without entropy =     -188.84716660  energy(sigma->0) =     -189.11933699


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0783: real time      3.0794
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1489: real time      3.1616

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.1813288E+00  (-0.9523493E-01)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.6219017 magnetization 

 Broyden mixing:
  rms(total) = 0.21429E+00    rms(broyden)= 0.21391E+00
  rms(prec ) = 0.28681E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0410
  0.0559  0.0261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.43613247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97388415
  PAW double counting   =     19597.54478782   -19264.93953721
  entropy T*S    EENTRO =        -0.45456155
  eigenvalues    EBANDS =     -2243.91861041
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07409334 eV

  energy without entropy =     -188.61953179  energy(sigma->0) =     -188.92257282


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0992: real time      3.1319
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1710: real time      3.2157

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1054428E-02  (-0.2198671E-01)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.7186632 magnetization 

 Broyden mixing:
  rms(total) = 0.16349E+00    rms(broyden)= 0.16342E+00
  rms(prec ) = 0.23221E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1250
  0.3187  0.0323  0.0239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.47370593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97395568
  PAW double counting   =     19597.66664080   -19265.07082779
  entropy T*S    EENTRO =        -0.44165932
  eigenvalues    EBANDS =     -2243.88562753
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07514776 eV

  energy without entropy =     -188.63348844  energy(sigma->0) =     -188.92792799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0496: real time      3.0499
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1208: real time      3.1311

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.2195479E-01  (-0.1988131E-01)
 number of electron     251.9999984 magnetization 
 augmentation part      -28.5953139 magnetization 

 Broyden mixing:
  rms(total) = 0.39050E+00    rms(broyden)= 0.39042E+00
  rms(prec ) = 0.55115E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1890
  0.6667  0.0381  0.0300  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.37867452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97365229
  PAW double counting   =     19597.90192202   -19265.29552723
  entropy T*S    EENTRO =        -0.47353626
  eigenvalues    EBANDS =     -2243.98101518
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.09710255 eV

  energy without entropy =     -188.62356630  energy(sigma->0) =     -188.93925713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0302
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9754: real time      2.9761
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0450: real time      3.0560

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1371775E-01  (-0.1992216E-01)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6636243 magnetization 

 Broyden mixing:
  rms(total) = 0.25358E+00    rms(broyden)= 0.25349E+00
  rms(prec ) = 0.34637E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1741
  0.7372  0.0521  0.0211  0.0302  0.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.70459697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97614014
  PAW double counting   =     19598.45788244   -19265.85955167
  entropy T*S    EENTRO =        -0.46180086
  eigenvalues    EBANDS =     -2243.64753421
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.08338480 eV

  energy without entropy =     -188.62158394  energy(sigma->0) =     -188.92945118


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0316
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1106: real time      3.1111
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1816: real time      3.1932

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.6533598E-02  (-0.9730769E-02)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6859172 magnetization 

 Broyden mixing:
  rms(total) = 0.16385E+00    rms(broyden)= 0.16379E+00
  rms(prec ) = 0.22912E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1607
  0.7660  0.0832  0.0373  0.0328  0.0246  0.0202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.71065291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97665225
  PAW double counting   =     19598.62513884   -19266.02482664
  entropy T*S    EENTRO =        -0.45632402
  eigenvalues    EBANDS =     -2243.64291505
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07685120 eV

  energy without entropy =     -188.62052718  energy(sigma->0) =     -188.92474319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0315
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9284: real time      2.9292
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9992: real time      3.0115

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.2255134E-02  (-0.4749345E-02)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6570774 magnetization 

 Broyden mixing:
  rms(total) = 0.11515E+00    rms(broyden)= 0.11510E+00
  rms(prec ) = 0.16009E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1524
  0.7623  0.1512  0.0481  0.0356  0.0286  0.0219  0.0193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.63326492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97684532
  PAW double counting   =     19598.72241224   -19266.12288986
  entropy T*S    EENTRO =        -0.47193235
  eigenvalues    EBANDS =     -2243.70184283
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07459607 eV

  energy without entropy =     -188.60266371  energy(sigma->0) =     -188.91728528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9430: real time      2.9433
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0146: real time      3.0259

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.2621837E-03  (-0.2664883E-02)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6789916 magnetization 

 Broyden mixing:
  rms(total) = 0.79840E-01    rms(broyden)= 0.79800E-01
  rms(prec ) = 0.10389E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1855
  0.6349  0.6349  0.0672  0.0425  0.0347  0.0286  0.0219  0.0192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.59084539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97738158
  PAW double counting   =     19598.85498028   -19266.25466683
  entropy T*S    EENTRO =        -0.46272080
  eigenvalues    EBANDS =     -2243.75453905
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07433388 eV

  energy without entropy =     -188.61161308  energy(sigma->0) =     -188.92009362


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9538: real time      2.9546
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0255: real time      3.0373

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.4462189E-03  (-0.1529966E-02)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6821931 magnetization 

 Broyden mixing:
  rms(total) = 0.73173E-01    rms(broyden)= 0.73151E-01
  rms(prec ) = 0.95594E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1782
  0.6629  0.6629  0.0665  0.0665  0.0415  0.0334  0.0289  0.0219  0.0192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.68785006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97871402
  PAW double counting   =     19599.34800214   -19266.74838546
  entropy T*S    EENTRO =        -0.46432408
  eigenvalues    EBANDS =     -2243.65612056
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07388766 eV

  energy without entropy =     -188.60956358  energy(sigma->0) =     -188.91911297


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7744: real time      2.7827
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0440
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8451: real time      2.8640

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.9409062E-03  (-0.8452039E-03)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6832366 magnetization 

 Broyden mixing:
  rms(total) = 0.43764E-01    rms(broyden)= 0.43747E-01
  rms(prec ) = 0.58270E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1943
  0.6493  0.6493  0.3727  0.0723  0.0546  0.0406  0.0344  0.0287  0.0219  0.0192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.70832312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97895266
  PAW double counting   =     19599.45880655   -19266.85806645
  entropy T*S    EENTRO =        -0.46407165
  eigenvalues    EBANDS =     -2243.63632108
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07294676 eV

  energy without entropy =     -188.60887511  energy(sigma->0) =     -188.91825621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7696: real time      2.8103
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0626: real time      0.0636
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8606: real time      2.9134

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.7022080E-03  (-0.6873091E-03)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6825091 magnetization 

 Broyden mixing:
  rms(total) = 0.75101E-01    rms(broyden)= 0.75091E-01
  rms(prec ) = 0.99606E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2607
  0.9702  0.9702  0.6147  0.0713  0.0566  0.0192  0.0219  0.0287  0.0429  0.0344
  0.0378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.66881011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97923061
  PAW double counting   =     19599.68245765   -19267.08251640
  entropy T*S    EENTRO =        -0.46438446
  eigenvalues    EBANDS =     -2243.67570259
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07364897 eV

  energy without entropy =     -188.60926451  energy(sigma->0) =     -188.91885415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0333
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.6591: real time      2.6602
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7320: real time      2.7448

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.6598594E-03  (-0.6685475E-03)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6739171 magnetization 

 Broyden mixing:
  rms(total) = 0.43803E-01    rms(broyden)= 0.43788E-01
  rms(prec ) = 0.57636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2629
  1.0737  1.0737  0.6179  0.0765  0.0654  0.0654  0.0192  0.0219  0.0287  0.0418
  0.0345  0.0365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.68022185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97994270
  PAW double counting   =     19600.35019656   -19267.74864825
  entropy T*S    EENTRO =        -0.46802828
  eigenvalues    EBANDS =     -2243.66230633
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07298911 eV

  energy without entropy =     -188.60496083  energy(sigma->0) =     -188.91697968


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0287
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6762: real time      2.6985
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7473: real time      2.7780

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.3005545E-03  (-0.4390001E-03)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6731021 magnetization 

 Broyden mixing:
  rms(total) = 0.26453E-01    rms(broyden)= 0.26440E-01
  rms(prec ) = 0.34709E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3219
  1.4128  1.4128  0.4941  0.4941  0.0720  0.0606  0.0553  0.0192  0.0219  0.0287
  0.0421  0.0346  0.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.66228590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98015947
  PAW double counting   =     19600.58225347   -19267.98031931
  entropy T*S    EENTRO =        -0.46845745
  eigenvalues    EBANDS =     -2243.68011517
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07268855 eV

  energy without entropy =     -188.60423110  energy(sigma->0) =     -188.91653607


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6589: real time      2.6594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7308: real time      2.7426

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.2419183E-03  (-0.3402859E-03)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6647862 magnetization 

 Broyden mixing:
  rms(total) = 0.38249E-01    rms(broyden)= 0.38244E-01
  rms(prec ) = 0.50820E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3210
  1.5064  1.5064  0.5177  0.5177  0.0777  0.0689  0.0590  0.0582  0.0192  0.0219
  0.0287  0.0421  0.0362  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.59553279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98026327
  PAW double counting   =     19601.22706219   -19268.61886819
  entropy T*S    EENTRO =        -0.46939798
  eigenvalues    EBANDS =     -2243.75253330
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07293047 eV

  energy without entropy =     -188.60353249  energy(sigma->0) =     -188.91646448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4765: real time      2.4854
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.5461: real time      2.5667

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3112555E-03  (-0.2341203E-03)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6632994 magnetization 

 Broyden mixing:
  rms(total) = 0.21678E-01    rms(broyden)= 0.21674E-01
  rms(prec ) = 0.29185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3476
  1.6308  1.6308  0.5205  0.5205  0.4674  0.0761  0.0701  0.0595  0.0557  0.0192
  0.0219  0.0287  0.0421  0.0346  0.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.57315115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98042388
  PAW double counting   =     19601.48252039   -19268.87258322
  entropy T*S    EENTRO =        -0.46962843
  eigenvalues    EBANDS =     -2243.77627702
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07261922 eV

  energy without entropy =     -188.60299078  energy(sigma->0) =     -188.91607640


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0308
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.3197: real time      2.3671
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.3897: real time      2.4478

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.2524762E-03  (-0.2632679E-03)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6672035 magnetization 

 Broyden mixing:
  rms(total) = 0.36628E-01    rms(broyden)= 0.36621E-01
  rms(prec ) = 0.47569E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3852
  2.3501  1.3960  0.7044  0.7044  0.5019  0.0751  0.0702  0.0610  0.0610  0.0558
  0.0192  0.0219  0.0287  0.0421  0.0346  0.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.61477508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98135588
  PAW double counting   =     19601.86257598   -19269.25364828
  entropy T*S    EENTRO =        -0.46834311
  eigenvalues    EBANDS =     -2243.73611342
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07287169 eV

  energy without entropy =     -188.60452858  energy(sigma->0) =     -188.91675732


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2561: real time      2.2649
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.3272: real time      2.3460

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.3003692E-03  (-0.1712799E-03)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6722157 magnetization 

 Broyden mixing:
  rms(total) = 0.16946E-01    rms(broyden)= 0.16938E-01
  rms(prec ) = 0.22489E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4780
  3.5744  1.2565  0.8692  0.8692  0.5230  0.5230  0.0793  0.0711  0.0606  0.0606
  0.0557  0.0192  0.0219  0.0287  0.0421  0.0346  0.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.67572582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98299535
  PAW double counting   =     19602.50990016   -19269.90328656
  entropy T*S    EENTRO =        -0.46756804
  eigenvalues    EBANDS =     -2243.67496275
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07257132 eV

  energy without entropy =     -188.60500328  energy(sigma->0) =     -188.91671531


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0745: real time      2.0751
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.1460: real time      2.1575

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.2960979E-04  (-0.5717667E-04)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6667506 magnetization 

 Broyden mixing:
  rms(total) = 0.96119E-02    rms(broyden)= 0.96093E-02
  rms(prec ) = 0.12741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5189
  3.9455  1.2499  0.9718  0.9718  0.5938  0.5938  0.5042  0.0793  0.0711  0.0607
  0.0607  0.0557  0.0192  0.0219  0.0287  0.0421  0.0346  0.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.62881615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98398323
  PAW double counting   =     19603.42591468   -19270.81477315
  entropy T*S    EENTRO =        -0.46826942
  eigenvalues    EBANDS =     -2243.72665723
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07254171 eV

  energy without entropy =     -188.60427229  energy(sigma->0) =     -188.91645191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6998: real time      1.7000
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7712: real time      1.7824

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.6402344E-05  (-0.1444454E-04)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6708230 magnetization 

 Broyden mixing:
  rms(total) = 0.77706E-02    rms(broyden)= 0.77700E-02
  rms(prec ) = 0.10434E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5693
  4.5925  1.1071  1.1071  1.0588  0.7001  0.7001  0.5205  0.5205  0.0793  0.0711
  0.0607  0.0607  0.0557  0.0192  0.0219  0.0287  0.0421  0.0346  0.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.68863264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98551252
  PAW double counting   =     19603.94646660   -19271.33941126
  entropy T*S    EENTRO =        -0.46791299
  eigenvalues    EBANDS =     -2243.66463387
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07253531 eV

  energy without entropy =     -188.60462233  energy(sigma->0) =     -188.91656432


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6269: real time      1.6270
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6520: real time      1.6643

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.8912401E-05  (-0.1547449E-05)
 number of electron     251.9999982 magnetization 
 augmentation part      -28.6708230 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4418.01681488
  -Hartree energ DENC   =    -12401.68519523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98611209
  PAW double counting   =     19604.36840576   -19271.76091539
  entropy T*S    EENTRO =        -0.46803184
  eigenvalues    EBANDS =     -2243.66897812
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.07252640 eV

  energy without entropy =     -188.60449456  energy(sigma->0) =     -188.91651578


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8430       2 -81.8129       3 -81.7657       4 -81.8451       5 -81.8277
       6 -81.7945       7 -81.7677       8 -81.7602       9 -81.8404      10 -81.7780
      11 -81.7604      12 -81.8335      13 -88.2192      14 -88.5796      15 -89.7394
      16 -88.2000      17 -88.6083      18 -89.7009      19 -88.3319      20 -88.4972
      21 -89.3748      22 -88.3351      23 -88.6409      24 -89.4117      25 -89.1563
      26 -88.8533      27 -88.7818      28 -89.0914      29 -88.8530      30 -88.6904
 
 
 
 E-fermi :   2.6104     XC(G=0):  -6.7871     alpha+bet : -7.7536

 Fermi energy:         2.6103662852

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6463      2.00000
      2     -32.6106      2.00000
      3     -32.5193      2.00000
      4     -32.5167      2.00000
      5     -32.5128      2.00000
      6     -32.4665      2.00000
      7     -32.4333      2.00000
      8     -32.4248      2.00000
      9     -32.1312      2.00000
     10     -32.1164      2.00000
     11     -32.0927      2.00000
     12     -32.0540      2.00000
     13     -16.1244      2.00000
     14     -16.0500      2.00000
     15     -15.8568      2.00000
     16     -15.7703      2.00000
     17     -15.7437      2.00000
     18     -15.7331      2.00000
     19     -15.7305      2.00000
     20     -15.7234      2.00000
     21     -15.6336      2.00000
     22     -15.6021      2.00000
     23     -15.5926      2.00000
     24     -15.5479      2.00000
     25     -15.5007      2.00000
     26     -15.4816      2.00000
     27     -15.4310      2.00000
     28     -15.4179      2.00000
     29     -15.4146      2.00000
     30     -15.3813      2.00000
     31     -15.3550      2.00000
     32     -15.3313      2.00000
     33     -15.3250      2.00000
     34     -15.3179      2.00000
     35     -15.3004      2.00000
     36     -15.2618      2.00000
     37     -15.1985      2.00000
     38     -15.1629      2.00000
     39     -15.1457      2.00000
     40     -15.1331      2.00000
     41     -15.1067      2.00000
     42     -15.0135      2.00000
     43     -15.0102      2.00000
     44     -14.9844      2.00000
     45     -14.8756      2.00000
     46     -14.8405      2.00000
     47     -14.8013      2.00000
     48     -14.6956      2.00000
     49     -10.5481      2.00000
     50     -10.4111      2.00000
     51     -10.1110      2.00000
     52     -10.0943      2.00000
     53      -9.9374      2.00000
     54      -9.7953      2.00000
     55      -9.6255      2.00000
     56      -9.5785      2.00000
     57      -9.5423      2.00000
     58      -9.3982      2.00000
     59      -9.3513      2.00000
     60      -9.2525      2.00000
     61      -9.1530      2.00000
     62      -9.0560      2.00000
     63      -8.9242      2.00000
     64      -8.9169      2.00000
     65      -8.6880      2.00000
     66      -8.6623      2.00000
     67      -2.4606      2.00000
     68      -2.3494      2.00000
     69      -2.1922      2.00000
     70      -2.1497      2.00000
     71      -1.8450      2.00000
     72      -1.8254      2.00000
     73      -1.6841      2.00000
     74      -1.6547      2.00000
     75      -1.5554      2.00000
     76      -1.5425      2.00000
     77      -1.5256      2.00000
     78      -1.4367      2.00000
     79      -1.2724      2.00000
     80      -1.1884      2.00000
     81      -1.1524      2.00000
     82      -1.1078      2.00000
     83      -1.0865      2.00000
     84      -0.9011      2.00000
     85      -0.8126      2.00000
     86      -0.7310      2.00000
     87      -0.6915      2.00000
     88      -0.6763      2.00000
     89      -0.5990      2.00000
     90      -0.5811      2.00000
     91      -0.5100      2.00000
     92      -0.5015      2.00000
     93      -0.4013      2.00000
     94      -0.3590      2.00000
     95      -0.2996      2.00000
     96      -0.2520      2.00000
     97      -0.2148      2.00000
     98      -0.1728      2.00000
     99      -0.1417      2.00000
    100      -0.0879      2.00000
    101       0.0366      2.00000
    102       0.0813      2.00000
    103       0.1130      2.00000
    104       0.1692      2.00000
    105       0.2584      2.00000
    106       0.3038      2.00000
    107       0.3444      2.00000
    108       0.4269      2.00000
    109       0.4346      2.00000
    110       0.4471      2.00000
    111       0.5340      2.00000
    112       0.6073      2.00000
    113       0.6771      2.00000
    114       0.6866      2.00000
    115       0.7815      2.00000
    116       0.9222      2.00000
    117       0.9764      2.00000
    118       1.0236      2.00000
    119       1.4854      2.00000
    120       1.5831      2.00000
    121       2.0767      2.00106
    122       2.5350      1.59050
    123       2.5668      1.35934
    124       2.5956      1.12430
    125       2.6275      0.85527
    126       2.6569      0.61741
    127       2.6622      0.57743
    128       2.6711      0.51148
    129       2.6784      0.45956
    130       2.6813      0.43978
    131       2.6877      0.39675
    132       2.6989      0.32626
    133       2.7027      0.30328
    134       2.7109      0.25714
    135       2.7163      0.22798
    136       2.7226      0.19652
    137       2.7248      0.18554
    138       2.7309      0.15780
    139       2.7393      0.12172
    140       2.7450      0.09985
    141       2.7459      0.09619
    142       2.7562      0.06056
    143       2.7596      0.05013
    144       2.7657      0.03221
    145       2.7746      0.00945
    146       2.7780      0.00163
    147       2.7823     -0.00756
    148       2.7862     -0.01522
    149       2.7912     -0.02418
    150       2.7931     -0.02738
    151       2.7990     -0.03631
    152       2.8031     -0.04188

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6424      2.00000
      2     -32.6147      2.00000
      3     -32.5193      2.00000
      4     -32.5167      2.00000
      5     -32.5079      2.00000
      6     -32.4716      2.00000
      7     -32.4333      2.00000
      8     -32.4249      2.00000
      9     -32.1313      2.00000
     10     -32.1159      2.00000
     11     -32.0904      2.00000
     12     -32.0573      2.00000
     13     -16.1050      2.00000
     14     -16.0343      2.00000
     15     -15.8595      2.00000
     16     -15.7957      2.00000
     17     -15.7436      2.00000
     18     -15.7253      2.00000
     19     -15.7111      2.00000
     20     -15.6875      2.00000
     21     -15.6136      2.00000
     22     -15.6018      2.00000
     23     -15.5744      2.00000
     24     -15.5483      2.00000
     25     -15.5236      2.00000
     26     -15.4636      2.00000
     27     -15.4456      2.00000
     28     -15.4310      2.00000
     29     -15.4263      2.00000
     30     -15.3954      2.00000
     31     -15.3596      2.00000
     32     -15.3336      2.00000
     33     -15.3251      2.00000
     34     -15.3194      2.00000
     35     -15.3159      2.00000
     36     -15.2373      2.00000
     37     -15.2209      2.00000
     38     -15.1849      2.00000
     39     -15.1341      2.00000
     40     -15.1089      2.00000
     41     -15.0810      2.00000
     42     -15.0292      2.00000
     43     -15.0165      2.00000
     44     -14.9808      2.00000
     45     -14.8979      2.00000
     46     -14.8715      2.00000
     47     -14.7941      2.00000
     48     -14.7290      2.00000
     49     -10.4937      2.00000
     50     -10.3964      2.00000
     51     -10.0972      2.00000
     52     -10.0845      2.00000
     53      -9.9247      2.00000
     54      -9.8032      2.00000
     55      -9.6293      2.00000
     56      -9.5904      2.00000
     57      -9.5273      2.00000
     58      -9.3909      2.00000
     59      -9.3340      2.00000
     60      -9.2301      2.00000
     61      -9.1610      2.00000
     62      -9.0682      2.00000
     63      -8.9620      2.00000
     64      -8.9457      2.00000
     65      -8.6982      2.00000
     66      -8.6742      2.00000
     67      -2.5055      2.00000
     68      -2.3831      2.00000
     69      -2.1188      2.00000
     70      -2.1049      2.00000
     71      -1.8828      2.00000
     72      -1.8487      2.00000
     73      -1.7359      2.00000
     74      -1.6236      2.00000
     75      -1.5867      2.00000
     76      -1.5676      2.00000
     77      -1.4870      2.00000
     78      -1.4440      2.00000
     79      -1.3526      2.00000
     80      -1.2679      2.00000
     81      -1.1840      2.00000
     82      -1.1205      2.00000
     83      -1.0994      2.00000
     84      -0.9447      2.00000
     85      -0.8605      2.00000
     86      -0.8300      2.00000
     87      -0.7039      2.00000
     88      -0.6879      2.00000
     89      -0.6170      2.00000
     90      -0.5788      2.00000
     91      -0.5331      2.00000
     92      -0.4637      2.00000
     93      -0.4369      2.00000
     94      -0.3558      2.00000
     95      -0.3071      2.00000
     96      -0.2426      2.00000
     97      -0.2234      2.00000
     98      -0.1395      2.00000
     99      -0.0943      2.00000
    100       0.0071      2.00000
    101       0.0290      2.00000
    102       0.0769      2.00000
    103       0.1469      2.00000
    104       0.1865      2.00000
    105       0.2885      2.00000
    106       0.3083      2.00000
    107       0.3547      2.00000
    108       0.3845      2.00000
    109       0.4334      2.00000
    110       0.5241      2.00000
    111       0.5868      2.00000
    112       0.6573      2.00000
    113       0.7014      2.00000
    114       0.7471      2.00000
    115       0.8334      2.00000
    116       0.9480      2.00000
    117       0.9963      2.00000
    118       1.0226      2.00000
    119       1.4582      2.00000
    120       1.5337      2.00000
    121       2.2620      2.03351
    122       2.5443      1.52642
    123       2.5546      1.45237
    124       2.6246      0.88006
    125       2.6301      0.83380
    126       2.6461      0.70272
    127       2.6598      0.59566
    128       2.6713      0.50962
    129       2.6754      0.48031
    130       2.6839      0.42220
    131       2.6918      0.37031
    132       2.6989      0.32615
    133       2.7025      0.30426
    134       2.7095      0.26484
    135       2.7188      0.21535
    136       2.7252      0.18392
    137       2.7297      0.16307
    138       2.7334      0.14652
    139       2.7358      0.13632
    140       2.7383      0.12590
    141       2.7421      0.11086
    142       2.7475      0.09034
    143       2.7590      0.05194
    144       2.7629      0.04036
    145       2.7676      0.02710
    146       2.7685      0.02466
    147       2.7782      0.00116
    148       2.7810     -0.00485
    149       2.7898     -0.02187
    150       2.7912     -0.02425
    151       2.7975     -0.03424
    152       2.8003     -0.03814

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6368      2.00000
      2     -32.6203      2.00000
      3     -32.5192      2.00000
      4     -32.5166      2.00000
      5     -32.5008      2.00000
      6     -32.4787      2.00000
      7     -32.4333      2.00000
      8     -32.4248      2.00000
      9     -32.1312      2.00000
     10     -32.1152      2.00000
     11     -32.0873      2.00000
     12     -32.0611      2.00000
     13     -16.0749      2.00000
     14     -16.0362      2.00000
     15     -15.8391      2.00000
     16     -15.8286      2.00000
     17     -15.7382      2.00000
     18     -15.7323      2.00000
     19     -15.6445      2.00000
     20     -15.6401      2.00000
     21     -15.6293      2.00000
     22     -15.6040      2.00000
     23     -15.5822      2.00000
     24     -15.5553      2.00000
     25     -15.4989      2.00000
     26     -15.4963      2.00000
     27     -15.4517      2.00000
     28     -15.4429      2.00000
     29     -15.4134      2.00000
     30     -15.3931      2.00000
     31     -15.3680      2.00000
     32     -15.3517      2.00000
     33     -15.3256      2.00000
     34     -15.3246      2.00000
     35     -15.3145      2.00000
     36     -15.3057      2.00000
     37     -15.2168      2.00000
     38     -15.1737      2.00000
     39     -15.0933      2.00000
     40     -15.0879      2.00000
     41     -15.0552      2.00000
     42     -15.0444      2.00000
     43     -14.9983      2.00000
     44     -14.9902      2.00000
     45     -14.9366      2.00000
     46     -14.9251      2.00000
     47     -14.7752      2.00000
     48     -14.7680      2.00000
     49     -10.4385      2.00000
     50     -10.3857      2.00000
     51     -10.0830      2.00000
     52     -10.0766      2.00000
     53      -9.8796      2.00000
     54      -9.8180      2.00000
     55      -9.6347      2.00000
     56      -9.6117      2.00000
     57      -9.4954      2.00000
     58      -9.4012      2.00000
     59      -9.2909      2.00000
     60      -9.2819      2.00000
     61      -9.1447      2.00000
     62      -9.0823      2.00000
     63      -8.9859      2.00000
     64      -8.9682      2.00000
     65      -8.7029      2.00000
     66      -8.6941      2.00000
     67      -2.5206      2.00000
     68      -2.4380      2.00000
     69      -2.0216      2.00000
     70      -1.9853      2.00000
     71      -1.9640      2.00000
     72      -1.9546      2.00000
     73      -1.7063      2.00000
     74      -1.6610      2.00000
     75      -1.6133      2.00000
     76      -1.6066      2.00000
     77      -1.4767      2.00000
     78      -1.4588      2.00000
     79      -1.3967      2.00000
     80      -1.3438      2.00000
     81      -1.2312      2.00000
     82      -1.2123      2.00000
     83      -0.9740      2.00000
     84      -0.9475      2.00000
     85      -0.8532      2.00000
     86      -0.8338      2.00000
     87      -0.8007      2.00000
     88      -0.7607      2.00000
     89      -0.6597      2.00000
     90      -0.6457      2.00000
     91      -0.5170      2.00000
     92      -0.5056      2.00000
     93      -0.4422      2.00000
     94      -0.3689      2.00000
     95      -0.2636      2.00000
     96      -0.2425      2.00000
     97      -0.1382      2.00000
     98      -0.0862      2.00000
     99      -0.0605      2.00000
    100      -0.0522      2.00000
    101       0.0366      2.00000
    102       0.0568      2.00000
    103       0.2251      2.00000
    104       0.2670      2.00000
    105       0.2918      2.00000
    106       0.3177      2.00000
    107       0.3888      2.00000
    108       0.4048      2.00000
    109       0.5364      2.00000
    110       0.5466      2.00000
    111       0.5754      2.00000
    112       0.6064      2.00000
    113       0.7349      2.00000
    114       0.7729      2.00000
    115       0.8630      2.00000
    116       0.9281      2.00000
    117       1.0513      2.00000
    118       1.0593      2.00000
    119       1.4646      2.00000
    120       1.4858      2.00000
    121       2.4821      1.87532
    122       2.5004      1.79243
    123       2.5843      1.21814
    124       2.5882      1.18611
    125       2.6270      0.85967
    126       2.6303      0.83211
    127       2.6592      0.59983
    128       2.6662      0.54695
    129       2.6794      0.45284
    130       2.6844      0.41884
    131       2.6915      0.37192
    132       2.6923      0.36723
    133       2.7112      0.25498
    134       2.7142      0.23897
    135       2.7192      0.21317
    136       2.7224      0.19754
    137       2.7250      0.18485
    138       2.7296      0.16350
    139       2.7367      0.13253
    140       2.7398      0.11985
    141       2.7456      0.09738
    142       2.7503      0.08047
    143       2.7547      0.06543
    144       2.7581      0.05461
    145       2.7627      0.04083
    146       2.7665      0.03007
    147       2.7723      0.01492
    148       2.7789     -0.00040
    149       2.7890     -0.02044
    150       2.7926     -0.02654
    151       2.7938     -0.02853
    152       2.7997     -0.03733

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6463      2.00000
      2     -32.6107      2.00000
      3     -32.5193      2.00000
      4     -32.5167      2.00000
      5     -32.5128      2.00000
      6     -32.4665      2.00000
      7     -32.4333      2.00000
      8     -32.4248      2.00000
      9     -32.1312      2.00000
     10     -32.1164      2.00000
     11     -32.0926      2.00000
     12     -32.0540      2.00000
     13     -16.1245      2.00000
     14     -16.0497      2.00000
     15     -15.8574      2.00000
     16     -15.7717      2.00000
     17     -15.7382      2.00000
     18     -15.7306      2.00000
     19     -15.7272      2.00000
     20     -15.7131      2.00000
     21     -15.6517      2.00000
     22     -15.6203      2.00000
     23     -15.5824      2.00000
     24     -15.5536      2.00000
     25     -15.4973      2.00000
     26     -15.4842      2.00000
     27     -15.4309      2.00000
     28     -15.4139      2.00000
     29     -15.4032      2.00000
     30     -15.3772      2.00000
     31     -15.3537      2.00000
     32     -15.3468      2.00000
     33     -15.3287      2.00000
     34     -15.3162      2.00000
     35     -15.3006      2.00000
     36     -15.2678      2.00000
     37     -15.1936      2.00000
     38     -15.1679      2.00000
     39     -15.1357      2.00000
     40     -15.1221      2.00000
     41     -15.1021      2.00000
     42     -15.0149      2.00000
     43     -15.0080      2.00000
     44     -14.9885      2.00000
     45     -14.8764      2.00000
     46     -14.8427      2.00000
     47     -14.8064      2.00000
     48     -14.6956      2.00000
     49     -10.5236      2.00000
     50     -10.4325      2.00000
     51     -10.1191      2.00000
     52     -10.0946      2.00000
     53      -9.9431      2.00000
     54      -9.7930      2.00000
     55      -9.6338      2.00000
     56      -9.5847      2.00000
     57      -9.5172      2.00000
     58      -9.4273      2.00000
     59      -9.3148      2.00000
     60      -9.2402      2.00000
     61      -9.1544      2.00000
     62      -9.0634      2.00000
     63      -8.9393      2.00000
     64      -8.9170      2.00000
     65      -8.6850      2.00000
     66      -8.6628      2.00000
     67      -2.4583      2.00000
     68      -2.3533      2.00000
     69      -2.1859      2.00000
     70      -2.1474      2.00000
     71      -1.8829      2.00000
     72      -1.7957      2.00000
     73      -1.7071      2.00000
     74      -1.6667      2.00000
     75      -1.5655      2.00000
     76      -1.5129      2.00000
     77      -1.4393      2.00000
     78      -1.3538      2.00000
     79      -1.3319      2.00000
     80      -1.2734      2.00000
     81      -1.1433      2.00000
     82      -1.1066      2.00000
     83      -1.0655      2.00000
     84      -0.8841      2.00000
     85      -0.8446      2.00000
     86      -0.8236      2.00000
     87      -0.7780      2.00000
     88      -0.6665      2.00000
     89      -0.6237      2.00000
     90      -0.6046      2.00000
     91      -0.4955      2.00000
     92      -0.4397      2.00000
     93      -0.3578      2.00000
     94      -0.3199      2.00000
     95      -0.2559      2.00000
     96      -0.2415      2.00000
     97      -0.2169      2.00000
     98      -0.1737      2.00000
     99      -0.1150      2.00000
    100      -0.0999      2.00000
    101       0.0315      2.00000
    102       0.0853      2.00000
    103       0.0944      2.00000
    104       0.2069      2.00000
    105       0.2483      2.00000
    106       0.3107      2.00000
    107       0.3377      2.00000
    108       0.3740      2.00000
    109       0.4581      2.00000
    110       0.4852      2.00000
    111       0.5109      2.00000
    112       0.5949      2.00000
    113       0.6486      2.00000
    114       0.7033      2.00000
    115       0.8139      2.00000
    116       0.9077      2.00000
    117       0.9695      2.00000
    118       1.0179      2.00000
    119       1.4943      2.00000
    120       1.5537      2.00000
    121       2.0889      2.00141
    122       2.5390      1.56348
    123       2.5766      1.28155
    124       2.5860      1.20413
    125       2.6304      0.83111
    126       2.6550      0.63225
    127       2.6633      0.56897
    128       2.6714      0.50904
    129       2.6757      0.47837
    130       2.6832      0.42655
    131       2.6887      0.39007
    132       2.6992      0.32417
    133       2.7044      0.29355
    134       2.7091      0.26703
    135       2.7196      0.21120
    136       2.7227      0.19566
    137       2.7296      0.16335
    138       2.7326      0.15028
    139       2.7371      0.13083
    140       2.7389      0.12368
    141       2.7460      0.09612
    142       2.7540      0.06791
    143       2.7568      0.05864
    144       2.7672      0.02825
    145       2.7734      0.01227
    146       2.7747      0.00929
    147       2.7799     -0.00254
    148       2.7887     -0.01990
    149       2.7912     -0.02427
    150       2.7952     -0.03071
    151       2.7959     -0.03181
    152       2.8038     -0.04278

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6424      2.00000
      2     -32.6146      2.00000
      3     -32.5193      2.00000
      4     -32.5167      2.00000
      5     -32.5079      2.00000
      6     -32.4716      2.00000
      7     -32.4333      2.00000
      8     -32.4248      2.00000
      9     -32.1312      2.00000
     10     -32.1158      2.00000
     11     -32.0904      2.00000
     12     -32.0573      2.00000
     13     -16.1050      2.00000
     14     -16.0339      2.00000
     15     -15.8603      2.00000
     16     -15.7961      2.00000
     17     -15.7381      2.00000
     18     -15.7285      2.00000
     19     -15.7066      2.00000
     20     -15.6773      2.00000
     21     -15.6309      2.00000
     22     -15.5977      2.00000
     23     -15.5782      2.00000
     24     -15.5555      2.00000
     25     -15.5220      2.00000
     26     -15.4731      2.00000
     27     -15.4529      2.00000
     28     -15.4269      2.00000
     29     -15.4166      2.00000
     30     -15.3865      2.00000
     31     -15.3593      2.00000
     32     -15.3427      2.00000
     33     -15.3293      2.00000
     34     -15.3173      2.00000
     35     -15.3127      2.00000
     36     -15.2366      2.00000
     37     -15.2182      2.00000
     38     -15.1815      2.00000
     39     -15.1321      2.00000
     40     -15.1009      2.00000
     41     -15.0803      2.00000
     42     -15.0284      2.00000
     43     -15.0170      2.00000
     44     -14.9841      2.00000
     45     -14.8990      2.00000
     46     -14.8739      2.00000
     47     -14.7974      2.00000
     48     -14.7289      2.00000
     49     -10.4809      2.00000
     50     -10.4066      2.00000
     51     -10.0965      2.00000
     52     -10.0867      2.00000
     53      -9.9253      2.00000
     54      -9.8135      2.00000
     55      -9.6284      2.00000
     56      -9.5974      2.00000
     57      -9.5086      2.00000
     58      -9.4204      2.00000
     59      -9.2684      2.00000
     60      -9.2562      2.00000
     61      -9.1710      2.00000
     62      -9.0627      2.00000
     63      -8.9628      2.00000
     64      -8.9513      2.00000
     65      -8.6969      2.00000
     66      -8.6771      2.00000
     67      -2.5024      2.00000
     68      -2.3903      2.00000
     69      -2.1152      2.00000
     70      -2.0886      2.00000
     71      -1.8965      2.00000
     72      -1.8621      2.00000
     73      -1.7608      2.00000
     74      -1.6683      2.00000
     75      -1.5955      2.00000
     76      -1.5296      2.00000
     77      -1.4103      2.00000
     78      -1.3689      2.00000
     79      -1.2807      2.00000
     80      -1.2516      2.00000
     81      -1.2291      2.00000
     82      -1.2249      2.00000
     83      -1.0554      2.00000
     84      -1.0300      2.00000
     85      -0.8733      2.00000
     86      -0.8203      2.00000
     87      -0.7495      2.00000
     88      -0.7363      2.00000
     89      -0.6658      2.00000
     90      -0.5806      2.00000
     91      -0.5043      2.00000
     92      -0.4499      2.00000
     93      -0.4077      2.00000
     94      -0.3669      2.00000
     95      -0.3012      2.00000
     96      -0.2310      2.00000
     97      -0.2127      2.00000
     98      -0.1302      2.00000
     99      -0.0969      2.00000
    100       0.0534      2.00000
    101       0.0663      2.00000
    102       0.1540      2.00000
    103       0.1715      2.00000
    104       0.2483      2.00000
    105       0.2648      2.00000
    106       0.3005      2.00000
    107       0.3308      2.00000
    108       0.3760      2.00000
    109       0.4289      2.00000
    110       0.4569      2.00000
    111       0.5453      2.00000
    112       0.5894      2.00000
    113       0.7065      2.00000
    114       0.7912      2.00000
    115       0.7964      2.00000
    116       0.9580      2.00000
    117       1.0114      2.00000
    118       1.0238      2.00000
    119       1.4765      2.00000
    120       1.5252      2.00000
    121       2.2656      2.03502
    122       2.5444      1.52567
    123       2.5599      1.41240
    124       2.6214      0.90667
    125       2.6264      0.86456
    126       2.6421      0.73532
    127       2.6590      0.60131
    128       2.6726      0.50089
    129       2.6785      0.45852
    130       2.6869      0.40185
    131       2.6900      0.38189
    132       2.6992      0.32398
    133       2.7033      0.30006
    134       2.7125      0.24796
    135       2.7196      0.21139
    136       2.7236      0.19166
    137       2.7269      0.17573
    138       2.7338      0.14478
    139       2.7357      0.13658
    140       2.7396      0.12049
    141       2.7447      0.10068
    142       2.7479      0.08916
    143       2.7576      0.05615
    144       2.7633      0.03906
    145       2.7652      0.03360
    146       2.7698      0.02135
    147       2.7760      0.00614
    148       2.7774      0.00288
    149       2.7848     -0.01247
    150       2.7956     -0.03132
    151       2.7979     -0.03483
    152       2.8009     -0.03897

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6367      2.00000
      2     -32.6202      2.00000
      3     -32.5192      2.00000
      4     -32.5166      2.00000
      5     -32.5007      2.00000
      6     -32.4787      2.00000
      7     -32.4332      2.00000
      8     -32.4248      2.00000
      9     -32.1312      2.00000
     10     -32.1152      2.00000
     11     -32.0872      2.00000
     12     -32.0611      2.00000
     13     -16.0746      2.00000
     14     -16.0359      2.00000
     15     -15.8403      2.00000
     16     -15.8297      2.00000
     17     -15.7350      2.00000
     18     -15.7275      2.00000
     19     -15.6453      2.00000
     20     -15.6367      2.00000
     21     -15.6282      2.00000
     22     -15.6044      2.00000
     23     -15.5857      2.00000
     24     -15.5597      2.00000
     25     -15.5048      2.00000
     26     -15.5017      2.00000
     27     -15.4527      2.00000
     28     -15.4429      2.00000
     29     -15.4136      2.00000
     30     -15.3940      2.00000
     31     -15.3704      2.00000
     32     -15.3505      2.00000
     33     -15.3244      2.00000
     34     -15.3238      2.00000
     35     -15.3134      2.00000
     36     -15.3057      2.00000
     37     -15.2069      2.00000
     38     -15.1634      2.00000
     39     -15.0908      2.00000
     40     -15.0891      2.00000
     41     -15.0586      2.00000
     42     -15.0471      2.00000
     43     -14.9989      2.00000
     44     -14.9893      2.00000
     45     -14.9384      2.00000
     46     -14.9267      2.00000
     47     -14.7763      2.00000
     48     -14.7691      2.00000
     49     -10.4383      2.00000
     50     -10.3856      2.00000
     51     -10.0829      2.00000
     52     -10.0760      2.00000
     53      -9.8784      2.00000
     54      -9.8150      2.00000
     55      -9.6402      2.00000
     56      -9.6136      2.00000
     57      -9.5025      2.00000
     58      -9.4088      2.00000
     59      -9.2765      2.00000
     60      -9.2708      2.00000
     61      -9.1483      2.00000
     62      -9.0843      2.00000
     63      -8.9872      2.00000
     64      -8.9684      2.00000
     65      -8.7037      2.00000
     66      -8.6952      2.00000
     67      -2.5221      2.00000
     68      -2.4393      2.00000
     69      -2.0258      2.00000
     70      -1.9846      2.00000
     71      -1.9635      2.00000
     72      -1.9373      2.00000
     73      -1.7245      2.00000
     74      -1.7040      2.00000
     75      -1.6546      2.00000
     76      -1.6335      2.00000
     77      -1.3970      2.00000
     78      -1.3744      2.00000
     79      -1.3301      2.00000
     80      -1.3169      2.00000
     81      -1.2364      2.00000
     82      -1.2255      2.00000
     83      -1.0161      2.00000
     84      -0.9864      2.00000
     85      -0.9078      2.00000
     86      -0.8850      2.00000
     87      -0.7728      2.00000
     88      -0.7627      2.00000
     89      -0.6523      2.00000
     90      -0.6511      2.00000
     91      -0.5106      2.00000
     92      -0.4580      2.00000
     93      -0.4537      2.00000
     94      -0.4305      2.00000
     95      -0.3065      2.00000
     96      -0.2873      2.00000
     97      -0.1200      2.00000
     98      -0.0702      2.00000
     99      -0.0119      2.00000
    100      -0.0065      2.00000
    101       0.0557      2.00000
    102       0.0792      2.00000
    103       0.2216      2.00000
    104       0.2495      2.00000
    105       0.3551      2.00000
    106       0.3632      2.00000
    107       0.3880      2.00000
    108       0.4125      2.00000
    109       0.4928      2.00000
    110       0.5089      2.00000
    111       0.5888      2.00000
    112       0.6332      2.00000
    113       0.7050      2.00000
    114       0.7227      2.00000
    115       0.8658      2.00000
    116       0.9241      2.00000
    117       1.0468      2.00000
    118       1.0548      2.00000
    119       1.4650      2.00000
    120       1.4874      2.00000
    121       2.4852      1.86259
    122       2.5036      1.77633
    123       2.5803      1.25161
    124       2.5853      1.21025
    125       2.6284      0.84842
    126       2.6319      0.81911
    127       2.6569      0.61775
    128       2.6624      0.57576
    129       2.6822      0.43345
    130       2.6832      0.42666
    131       2.6868      0.40252
    132       2.6900      0.38189
    133       2.7141      0.23988
    134       2.7181      0.21903
    135       2.7230      0.19439
    136       2.7245      0.18727
    137       2.7296      0.16345
    138       2.7338      0.14503
    139       2.7365      0.13320
    140       2.7372      0.13030
    141       2.7440      0.10365
    142       2.7473      0.09111
    143       2.7525      0.07300
    144       2.7555      0.06309
    145       2.7590      0.05189
    146       2.7633      0.03907
    147       2.7781      0.00137
    148       2.7821     -0.00723
    149       2.7890     -0.02031
    150       2.7931     -0.02733
    151       2.7951     -0.03061
    152       2.7992     -0.03667


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.345 -18.233   0.016  -0.134   0.047  -0.011   0.081  -0.027
-18.233   9.374  -0.008   0.065  -0.023   0.006  -0.050   0.017
  0.016  -0.008  13.366   0.003   0.001  -6.374  -0.004   0.000
 -0.134   0.065   0.003  13.358   0.002  -0.004  -6.355  -0.004
  0.047  -0.023   0.001   0.002  13.356   0.000  -0.004  -6.360
 -0.011   0.006  -6.374  -0.004   0.000  14.253   0.005   0.002
  0.081  -0.050  -0.004  -6.355  -0.004   0.005  14.235   0.003
 -0.027   0.017   0.000  -0.004  -6.360   0.002   0.003  14.237
  0.002   0.000   0.017  -0.002   0.004  -0.007   0.000  -0.003
  0.003  -0.000  -0.041   0.005  -0.002   0.018  -0.003   0.000
 -0.001   0.000  -0.003  -0.052  -0.009   0.002   0.022   0.004
  0.001  -0.000  -0.002   0.015  -0.043   0.000  -0.007   0.019
 -0.004   0.001  -0.006  -0.001   0.014   0.004   0.000  -0.005
 -0.003  -0.000  -0.033   0.003  -0.008   0.016  -0.001   0.006
 -0.006   0.001   0.077  -0.009   0.003  -0.039   0.006  -0.001
  0.003  -0.001   0.006   0.098   0.017  -0.004  -0.048  -0.008
 -0.003   0.001   0.003  -0.029   0.081  -0.001   0.014  -0.040
  0.009  -0.002   0.012   0.002  -0.026  -0.008  -0.001   0.012
  0.000  -0.000  -0.004   0.001  -0.004   0.003  -0.001  -0.000
  0.002   0.000   0.002   0.001   0.002  -0.000  -0.004  -0.003
  0.000  -0.000  -0.011   0.000   0.004   0.004  -0.002  -0.001
  0.002  -0.000  -0.001  -0.008  -0.002   0.002  -0.000   0.001
 -0.001   0.001   0.004   0.005  -0.008  -0.001  -0.001   0.001
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.005   0.001   0.000   0.002  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.004   0.003  -0.001  -0.000
  0.002   0.000   0.002   0.001   0.002  -0.000  -0.003  -0.003
  0.000  -0.000  -0.011   0.000   0.004   0.004  -0.002  -0.001
  0.002  -0.000  -0.001  -0.008  -0.002   0.002  -0.000   0.001
 -0.001   0.001   0.004   0.004  -0.008  -0.001  -0.001   0.001
  0.001  -0.000   0.000  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.005   0.001   0.000   0.002  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.981  -0.050   0.000  -0.009   0.004  -0.001  -0.005   0.001   0.008   0.003   0.012  -0.005   0.001   0.002   0.002   0.001
 -0.050   0.592  -0.017  -0.141   0.034   0.004   0.025  -0.004  -0.031   0.012  -0.063   0.076  -0.032  -0.005  -0.001  -0.009
  0.000  -0.017   2.021  -0.003  -0.007  -0.009   0.002   0.005   0.010  -0.073   0.015  -0.032   0.027  -0.002  -0.005   0.002
 -0.009  -0.141  -0.003   2.005   0.003   0.001   0.002  -0.003  -0.031  -0.004  -0.086  -0.006  -0.003  -0.004  -0.001  -0.006
  0.004   0.034  -0.007   0.003   2.020   0.005  -0.002  -0.008  -0.004  -0.033  -0.034  -0.080   0.036  -0.001  -0.004  -0.002
 -0.001   0.004  -0.009   0.001   0.005   0.007  -0.000  -0.001  -0.003   0.017  -0.004   0.012  -0.007  -0.000   0.003  -0.001
 -0.005   0.025   0.002   0.002  -0.002  -0.000   0.004   0.001   0.012  -0.001   0.021   0.006   0.002   0.002  -0.000   0.003
  0.001  -0.004   0.005  -0.003  -0.008  -0.001   0.001   0.006   0.000   0.012   0.012   0.021  -0.009   0.000   0.002   0.002
  0.008  -0.031   0.010  -0.031  -0.004  -0.003   0.012   0.000   0.353  -0.011   0.110   0.057   0.035   0.051  -0.002   0.019
  0.003   0.012  -0.073  -0.004  -0.033   0.017  -0.001   0.012  -0.011   0.318  -0.011   0.100   0.040  -0.002   0.046  -0.002
  0.012  -0.063   0.015  -0.086  -0.034  -0.004   0.021   0.012   0.110  -0.011   0.361   0.027   0.041   0.020  -0.002   0.048
 -0.005   0.076  -0.032  -0.006  -0.080   0.012   0.006   0.021   0.057   0.100   0.027   0.333   0.061   0.007   0.017   0.005
  0.001  -0.032   0.027  -0.003   0.036  -0.007   0.002  -0.009   0.035   0.040   0.041   0.061   0.481   0.006   0.008   0.005
  0.002  -0.005  -0.002  -0.004  -0.001  -0.000   0.002   0.000   0.051  -0.002   0.020   0.007   0.006   0.008  -0.000   0.003
  0.002  -0.001  -0.005  -0.001  -0.004   0.003  -0.000   0.002  -0.002   0.046  -0.002   0.017   0.008  -0.000   0.007  -0.000
  0.001  -0.009   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.002   0.048   0.005   0.005   0.003  -0.000   0.007
  0.000   0.013  -0.004  -0.002  -0.005   0.002   0.001   0.003   0.007   0.017   0.005   0.048   0.011   0.001   0.003   0.001
 -0.001  -0.004   0.004   0.000   0.003  -0.001   0.000  -0.001   0.006   0.008   0.005   0.011   0.065   0.001   0.002   0.001
 -0.014   0.050  -0.018   0.027  -0.071   0.009  -0.016   0.005  -0.132  -0.030  -0.160  -0.157  -0.297  -0.021  -0.007  -0.022
  0.034  -0.408  -0.000  -0.014   0.001   0.007  -0.032  -0.012  -0.304  -0.001  -0.164  -0.093   0.015  -0.048   0.002  -0.025
 -0.010   0.120  -0.153  -0.028   0.080   0.024   0.005  -0.040  -0.006  -0.322  -0.003  -0.245  -0.222   0.000  -0.054   0.000
  0.001   0.072   0.018  -0.160  -0.023  -0.004   0.016   0.006   0.147   0.026  -0.108  -0.007   0.002   0.022   0.001  -0.016
  0.016  -0.261   0.081   0.053  -0.133  -0.040  -0.017   0.012  -0.068  -0.247  -0.039  -0.375  -0.269  -0.011  -0.040  -0.007
  0.000  -0.056   0.050  -0.003   0.073  -0.021  -0.004  -0.028   0.008  -0.167  -0.013  -0.224  -0.192   0.001  -0.029  -0.002
 -0.020   0.033   0.136   0.032  -0.008  -0.035  -0.015  -0.001  -0.114   0.150  -0.140   0.012   0.403  -0.021   0.026  -0.020
  0.015  -0.043   0.037  -0.031   0.080  -0.016   0.017  -0.008   0.195   0.043   0.161   0.186   0.324   0.027   0.009   0.024
 -0.038   0.438   0.001   0.006  -0.012  -0.008   0.036   0.016   0.340  -0.013   0.176   0.112  -0.009   0.054  -0.003   0.027
  0.011  -0.131   0.184   0.032  -0.097  -0.033  -0.007   0.046   0.035   0.376  -0.009   0.277   0.243   0.002   0.063  -0.001
 -0.001  -0.049  -0.019   0.176   0.032   0.004  -0.020  -0.009  -0.183  -0.016   0.167  -0.014  -0.012  -0.026  -0.001   0.023
 -0.018   0.293  -0.096  -0.059   0.150   0.045   0.018  -0.016   0.102   0.262  -0.016   0.438   0.300   0.014   0.043   0.003
 -0.001   0.075  -0.059   0.004  -0.087   0.024   0.003   0.033   0.001   0.206   0.016   0.264   0.201  -0.000   0.033   0.002
  0.020  -0.032  -0.157  -0.037   0.005   0.041   0.016   0.003   0.153  -0.164   0.130   0.009  -0.514   0.025  -0.029   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0435: real time      0.0435
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7692: real time      0.7692
    STRESS:  cpu time      1.0847: real time      1.0853
    FORCOR:  cpu time      0.0207: real time      0.0207
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5718.57512  5851.57543-15988.21318     5.57718    -4.07336    22.92683
  Hartree 10533.80075 10591.47865 -8723.40612     3.78109    -2.44643    15.78764
  E(xc)   -1030.62999 -1030.39646 -1034.45824    -0.01295    -0.01013    -0.01744
  Local  -21208.99085-21396.49978 19774.63759    -9.27237     6.79516   -37.95974
  n-local  2084.14160  2082.79656  2097.10729    -0.13767    -0.13282     0.75398
  augment  -546.88516  -546.04066  -543.41912     0.08404    -0.00197     0.03379
  Kinetic  3924.44512  3922.27245  3900.21543     0.41337     0.34576    -2.88602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.83278   -11.10317    -3.82572     0.43269     0.47622    -1.36097
  in kB     -15.11107   -14.17933    -4.88564     0.55256     0.60816    -1.73803
  external pressure =      -11.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.460E+02 -.427E+02 0.667E+03   0.433E+02 0.422E+02 -.661E+03   0.203E+01 0.120E+01 -.619E+01   -.378E-02 -.276E-02 -.151E-01
   -.817E+02 0.218E+01 -.659E+03   0.785E+02 -.270E+00 0.653E+03   0.344E+01 -.280E+01 0.606E+01   -.493E-02 0.288E-01 -.338E-01
   0.646E+02 0.772E+01 -.356E+01   -.617E+02 -.515E+01 0.238E+01   -.318E+01 -.357E+01 0.640E+00   0.348E-02 0.459E-01 -.521E-01
   -.480E+02 0.393E+02 0.656E+03   0.452E+02 -.389E+02 -.649E+03   0.213E+01 -.122E+01 -.597E+01   0.113E-01 -.132E-01 -.111E-01
   -.796E+02 -.222E+02 -.650E+03   0.763E+02 0.198E+02 0.644E+03   0.334E+01 0.359E+01 0.593E+01   0.705E-02 -.283E-01 -.267E-01
   0.620E+02 -.209E+01 -.173E+02   -.588E+02 -.730E+00 0.160E+02   -.337E+01 0.348E+01 0.108E+01   -.649E-02 -.253E-01 -.435E-01
   0.126E+02 -.934E+01 0.688E+03   -.124E+02 0.815E+01 -.682E+03   0.320E-01 0.709E+00 -.506E+01   0.297E-02 0.210E-01 -.350E-01
   0.114E+02 -.926E+01 -.668E+03   -.109E+02 0.739E+01 0.661E+03   -.409E+00 0.181E+01 0.720E+01   0.384E-02 0.776E-02 -.345E-01
   0.109E+02 -.215E+02 -.164E+02   -.109E+02 0.216E+02 0.153E+02   0.319E+00 0.699E-01 -.458E-02   0.360E-02 0.232E-03 -.185E-01
   0.159E+02 0.284E+02 0.679E+03   -.155E+02 -.273E+02 -.673E+03   -.916E-01 -.606E+00 -.486E+01   -.473E-03 -.800E-02 -.292E-01
   0.199E+02 0.431E+02 -.652E+03   -.190E+02 -.408E+02 0.645E+03   -.944E+00 -.259E+01 0.743E+01   -.254E-03 -.139E-01 -.171E-01
   0.130E+02 -.185E+02 0.653E+01   -.133E+02 0.181E+02 -.921E+01   0.476E+00 0.763E+00 0.201E+01   -.299E-02 -.112E-01 -.262E-01
   0.151E+02 -.569E+02 0.371E+03   -.146E+02 0.575E+02 -.371E+03   -.297E-01 -.105E+01 0.699E+00   -.815E-02 -.251E-01 -.870E-02
   0.105E+02 -.887E+02 -.371E+03   -.958E+01 0.877E+02 0.370E+03   -.103E+01 0.160E+01 0.423E+00   -.168E-01 0.711E-03 -.749E-02
   0.283E+00 -.999E+01 0.219E+02   -.106E+01 0.948E+01 -.210E+02   0.755E+00 0.658E+00 -.167E+01   0.170E-01 0.920E-02 -.657E-01
   -.323E+01 0.505E+02 0.368E+03   0.320E+01 -.509E+02 -.368E+03   0.656E+00 0.633E+00 0.921E+00   0.168E-01 0.578E-02 -.747E-02
   0.208E+02 0.728E+02 -.371E+03   -.196E+02 -.718E+02 0.371E+03   -.142E+01 -.173E+01 0.591E+00   0.183E-01 -.164E-01 -.110E-01
   -.499E+01 0.288E+02 0.124E+02   0.434E+01 -.284E+02 -.116E+02   0.988E+00 -.849E+00 -.141E+01   -.127E-01 -.846E-02 -.632E-01
   0.496E+02 0.156E+02 0.373E+03   -.505E+02 -.152E+02 -.373E+03   0.138E+01 0.276E+00 0.177E+00   0.856E-02 0.829E-02 -.734E-02
   0.720E+02 0.187E+02 -.376E+03   -.721E+02 -.179E+02 0.376E+03   0.329E-01 -.102E+01 0.583E+00   -.630E-02 -.186E-02 -.485E-02
   -.126E+02 0.176E+02 -.131E+02   0.126E+02 -.175E+02 0.133E+02   0.812E-01 -.588E-01 -.650E+00   0.795E-03 -.337E-01 -.461E-01
   0.489E+02 -.226E+02 0.380E+03   -.498E+02 0.223E+02 -.380E+03   0.136E+01 -.281E+00 0.201E+00   0.188E-01 0.655E-02 -.463E-02
   0.709E+02 -.202E+02 -.386E+03   -.710E+02 0.194E+02 0.385E+03   -.632E-01 0.112E+01 0.128E+01   -.174E-02 0.236E-01 -.118E-01
   -.136E+02 -.159E+02 0.497E+00   0.136E+02 0.158E+02 -.242E+00   0.120E+00 0.175E+00 -.653E+00   0.958E-02 0.299E-01 -.633E-01
   -.516E+02 -.356E+02 -.428E+01   0.507E+02 0.347E+02 0.446E+01   0.981E+00 0.128E+01 -.323E+00   -.736E-02 -.443E-02 -.362E-01
   -.262E+02 -.262E+02 0.324E+03   0.271E+02 0.269E+02 -.324E+03   -.158E+01 -.143E+01 -.129E+01   -.241E-01 0.202E-01 -.170E-01
   -.273E+02 -.565E+02 -.341E+03   0.282E+02 0.559E+02 0.341E+03   -.119E+01 0.277E+00 0.291E+00   0.418E-04 0.320E-01 0.476E-02
   -.550E+02 0.324E+02 -.272E+01   0.541E+02 -.313E+02 0.306E+01   0.101E+01 -.125E+01 -.510E+00   -.118E-01 -.390E-02 -.287E-01
   -.259E+02 0.320E+02 0.319E+03   0.267E+02 -.327E+02 -.319E+03   -.157E+01 0.143E+01 -.126E+01   -.810E-03 -.934E-02 -.878E-02
   -.260E+02 0.687E+02 -.339E+03   0.268E+02 -.681E+02 0.339E+03   -.116E+01 -.150E+00 0.111E+00   0.736E-02 -.322E-01 0.121E-02
 -----------------------------------------------------------------------------------------------
   -.312E+01 -.460E+00 -.507E+01   -.639E-13 0.284E-13 -.568E-12   0.311E+01 0.456E+00 0.579E+01   0.209E-01 0.195E-02 -.729E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.678655      0.720978      0.406118
      1.75438      4.63302      4.32112         0.294570     -0.867342      0.148715
      5.52540      3.31809      2.40768        -0.215857     -0.952717     -0.588975
      5.59290     10.85131      0.43811        -0.642041     -0.784261      0.463051
      5.48425     10.63583      4.31024         0.060260      1.148806      0.223336
      1.81919     12.02601      2.40474        -0.128778      0.629351     -0.249616
      0.94817      0.63679      0.43811         0.265520     -0.468731      1.204791
      0.98721      0.58225      4.20499         0.077286     -0.048108     -0.090849
      6.42079      6.99227      2.49287         0.380950      0.111599     -1.131702
      4.66562     14.69641      0.43811         0.277187      0.526160      1.335227
      4.73333     14.84793      4.14634        -0.091117     -0.331178      0.122795
      2.71832      8.23776      2.37057         0.223660      0.315456     -0.702332
      1.06958      7.21918      0.43811         0.509181     -0.458653      0.633403
      1.20127      7.14133      4.32531        -0.139090      0.573484      0.026310
      6.33420      0.48886      2.38054        -0.005829      0.155762     -0.839096
      4.78703      8.11402      0.43811         0.649079      0.287724      0.741988
      4.88937      8.15787      4.33094        -0.207726     -0.688238      0.131603
      2.55693     14.90322      2.39795         0.327345     -0.408502     -0.700969
      2.71433     10.43072      0.43811         0.448214      0.652994      0.240335
      2.79764     10.59527      4.37762        -0.043560     -0.166847      0.213106
      4.65347     12.59140      2.44074         0.113005     -0.000362     -0.475332
      6.43178      4.90248      0.43811         0.427027     -0.621239      0.266335
      6.52134      4.70548      4.35634        -0.110113      0.300694      0.581771
      0.92489      2.73970      2.41904         0.208816      0.172343     -0.461112
      3.53024      5.34736      2.43020         0.136721      0.287231     -0.177192
      3.75909      2.19525      0.43811        -0.743915     -0.670612     -0.877398
      3.61874      2.06998      4.56867        -0.372335     -0.273315      0.344600
      7.25560      9.95787      2.42700         0.077337     -0.215736     -0.206407
      0.04164     13.13795      0.43811        -0.738953      0.669429     -0.850192
     -0.10250     13.31712      4.60523        -0.358188      0.403832      0.267688
 -----------------------------------------------------------------------------------
    total drift:                                0.001447     -0.002406     -0.004543


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.07252640 eV

  energy  without entropy=     -188.60449456  energy(sigma->0) =     -188.91651578
 
 d Force = 0.2445380E-02[ 0.164E-02, 0.325E-02]  d Energy = 0.2249835E-02 0.196E-03
 d Force =-0.1259707E+02[-0.126E+02,-0.126E+02]  d Ewald  =-0.1259708E+02 0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0253: real time      0.0253


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -11.83278      0.43269     -1.36097
      0.43269    -11.10317      0.47622
     -1.36097      0.47622     -3.82572
  FORCES: max atom, RMS     1.199303    0.593907
  FORCE total and by dimension    3.252961    1.148806
  Stress total and by dimension   16.806652   11.832776


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0169
    FEWALD:  cpu time      0.0005: real time      0.0006
    ORTHCH:  cpu time      0.2075: real time      0.2078
     LOOP+:  cpu time     58.5337: real time     58.9583


--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0211
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.0241: real time      2.0251
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.0956: real time      2.0971

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.6436444E+00  (-0.1498496E+02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.8398364 magnetization 

 Broyden mixing:
  rms(total) = 0.90099E+00    rms(broyden)= 0.90089E+00
  rms(prec ) = 0.99351E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12447.09037399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.03731852
  PAW double counting   =     19604.55047064   -19271.94372694
  entropy T*S    EENTRO =        -0.37282221
  eigenvalues    EBANDS =     -2243.54748687
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.42889094 eV

  energy without entropy =     -188.05606873  energy(sigma->0) =     -188.30461687


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8614: real time      2.8629
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9320: real time      2.9451

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.1056032E+02  (-0.8814282E+01)
 number of electron     252.0000014 magnetization 
 augmentation part      -25.5073770 magnetization 

 Broyden mixing:
  rms(total) = 0.44840E+01    rms(broyden)= 0.44838E+01
  rms(prec ) = 0.60065E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0950
  0.0950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12437.86193568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.96174044
  PAW double counting   =     19716.29988143   -19383.34446133
  entropy T*S    EENTRO =        -0.09253303
  eigenvalues    EBANDS =     -2263.88963492
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -198.98921318 eV

  energy without entropy =     -198.89668015  energy(sigma->0) =     -198.95836884


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0298
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0839: real time      3.0849
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1549: real time      3.1650

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.1249784E+01  (-0.9485118E+01)
 number of electron     251.9999971 magnetization 
 augmentation part      -25.2099240 magnetization 

 Broyden mixing:
  rms(total) = 0.57065E+01    rms(broyden)= 0.57063E+01
  rms(prec ) = 0.77711E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0721
  0.1066  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12442.09310660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02579376
  PAW double counting   =     19720.86310537   -19388.37516220
  entropy T*S    EENTRO =        -0.10389896
  eigenvalues    EBANDS =     -2257.99389048
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -197.73942921 eV

  energy without entropy =     -197.63553025  energy(sigma->0) =     -197.70479622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0752: real time      3.0792
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1448: real time      3.1598

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.3497536E+01  (-0.6587262E+01)
 number of electron     252.0000001 magnetization 
 augmentation part      -26.1904398 magnetization 

 Broyden mixing:
  rms(total) = 0.37980E+01    rms(broyden)= 0.37977E+01
  rms(prec ) = 0.51328E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0717
  0.1170  0.0630  0.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12443.81923564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.05725715
  PAW double counting   =     19723.32347134   -19391.11925507
  entropy T*S    EENTRO =        -0.28729474
  eigenvalues    EBANDS =     -2252.33456623
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.24189329 eV

  energy without entropy =     -193.95459854  energy(sigma->0) =     -194.14612837


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1386: real time      3.1398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2095: real time      3.2211

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.1937452E+01  (-0.4122296E+01)
 number of electron     251.9999997 magnetization 
 augmentation part      -26.8906576 magnetization 

 Broyden mixing:
  rms(total) = 0.39043E+01    rms(broyden)= 0.39040E+01
  rms(prec ) = 0.52069E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0683
  0.1406  0.0504  0.0504  0.0316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12448.44543155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.08651440
  PAW double counting   =     19724.59846805   -19392.56760619
  entropy T*S    EENTRO =        -0.27388195
  eigenvalues    EBANDS =     -2245.64023375
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.30444109 eV

  energy without entropy =     -192.03055914  energy(sigma->0) =     -192.21314711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9164: real time      2.9180
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9864: real time      2.9992

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.1602439E+01  (-0.3190468E+01)
 number of electron     251.9999999 magnetization 
 augmentation part      -27.7631826 magnetization 

 Broyden mixing:
  rms(total) = 0.22700E+01    rms(broyden)= 0.22696E+01
  rms(prec ) = 0.31621E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0870
  0.2380  0.0652  0.0652  0.0332  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12451.32919553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.10385416
  PAW double counting   =     19724.82798541   -19392.88523222
  entropy T*S    EENTRO =        -0.28970778
  eigenvalues    EBANDS =     -2241.06743625
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.70200230 eV

  energy without entropy =     -190.41229452  energy(sigma->0) =     -190.60543304


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8511: real time      2.8522
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9221: real time      2.9342

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.4936958E+00  (-0.2856062E+01)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.2514606 magnetization 

 Broyden mixing:
  rms(total) = 0.21896E+01    rms(broyden)= 0.21894E+01
  rms(prec ) = 0.29972E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1123
  0.4135  0.0694  0.0694  0.0611  0.0302  0.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12453.45310368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12780325
  PAW double counting   =     19724.01034262   -19392.21331754
  entropy T*S    EENTRO =        -0.16407959
  eigenvalues    EBANDS =     -2239.44107305
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.19569810 eV

  energy without entropy =     -191.03161850  energy(sigma->0) =     -191.14100490


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0333
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8173: real time      2.8185
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8882: real time      2.9012

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.4366254E+00  (-0.2628036E+01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.0357164 magnetization 

 Broyden mixing:
  rms(total) = 0.40072E+01    rms(broyden)= 0.40071E+01
  rms(prec ) = 0.53716E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1076
  0.4609  0.0714  0.0714  0.0556  0.0335  0.0301  0.0301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12455.88730046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17971400
  PAW double counting   =     19721.94226314   -19390.46433620
  entropy T*S    EENTRO =        -0.14004119
  eigenvalues    EBANDS =     -2237.20035268
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.63232349 eV

  energy without entropy =     -191.49228230  energy(sigma->0) =     -191.58564309


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0296: real time      0.0300
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8662: real time      2.8672
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9475: real time      2.9489

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.6638890E+00  (-0.2243334E+01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7939145 magnetization 

 Broyden mixing:
  rms(total) = 0.18225E+01    rms(broyden)= 0.18223E+01
  rms(prec ) = 0.24157E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1205
  0.5836  0.0732  0.0732  0.0698  0.0698  0.0402  0.0272  0.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12456.06209418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.20178697
  PAW double counting   =     19721.57901506   -19390.23947917
  entropy T*S    EENTRO =        -0.28505277
  eigenvalues    EBANDS =     -2236.10034028
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96843447 eV

  energy without entropy =     -190.68338170  energy(sigma->0) =     -190.87341688


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0328
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9171: real time      2.9421
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9892: real time      3.0258

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.1312465E+00  (-0.1837974E+01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.7245241 magnetization 

 Broyden mixing:
  rms(total) = 0.25653E+01    rms(broyden)= 0.25651E+01
  rms(prec ) = 0.34524E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1319
  0.7009  0.1259  0.0686  0.0686  0.0789  0.0501  0.0377  0.0283  0.0283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12455.88610746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22482900
  PAW double counting   =     19717.03940059   -19385.89350731
  entropy T*S    EENTRO =        -0.14099314
  eigenvalues    EBANDS =     -2236.38103257
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.09968098 eV

  energy without entropy =     -190.95868784  energy(sigma->0) =     -191.05268327


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8920: real time      2.8937
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0432: real time      0.0460
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9614: real time      2.9777

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.9878309E+00  (-0.1032373E+01)
 number of electron     252.0000002 magnetization 
 augmentation part      -29.3907738 magnetization 

 Broyden mixing:
  rms(total) = 0.11933E+01    rms(broyden)= 0.11928E+01
  rms(prec ) = 0.15691E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1347
  0.6354  0.2728  0.0724  0.0724  0.0762  0.0762  0.0474  0.0372  0.0284  0.0284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12456.32387703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23969309
  PAW double counting   =     19710.45003971   -19379.50065998
  entropy T*S    EENTRO =        -0.17900607
  eigenvalues    EBANDS =     -2234.73576971
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11185009 eV

  energy without entropy =     -189.93284401  energy(sigma->0) =     -190.05218139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5340: real time      2.5677
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0453
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.6057: real time      2.6505

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.3001911E+00  (-0.2461505E+00)
 number of electron     252.0000002 magnetization 
 augmentation part      -29.5396214 magnetization 

 Broyden mixing:
  rms(total) = 0.86319E+00    rms(broyden)= 0.86306E+00
  rms(prec ) = 0.11544E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1343
  0.6089  0.2062  0.2062  0.0863  0.0863  0.0712  0.0712  0.0475  0.0372  0.0284
  0.0284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12451.05724729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17140472
  PAW double counting   =     19701.10577244   -19369.76120087
  entropy T*S    EENTRO =        -0.25307912
  eigenvalues    EBANDS =     -2239.95503880
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.81165903 eV

  energy without entropy =     -189.55857991  energy(sigma->0) =     -189.72729932


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8789: real time      2.9246
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9480: real time      3.0047

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.8482361E-01  (-0.7360958E-01)
 number of electron     252.0000002 magnetization 
 augmentation part      -29.2617407 magnetization 

 Broyden mixing:
  rms(total) = 0.82112E+00    rms(broyden)= 0.82101E+00
  rms(prec ) = 0.10536E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1637
  0.6188  0.4067  0.4067  0.0708  0.0708  0.0864  0.0864  0.0766  0.0472  0.0372
  0.0284  0.0284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12448.96992414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12951352
  PAW double counting   =     19694.92318379   -19363.27618797
  entropy T*S    EENTRO =        -0.31999606
  eigenvalues    EBANDS =     -2242.15115446
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.72683541 eV

  energy without entropy =     -189.40683935  energy(sigma->0) =     -189.62017006


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0313
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.6399: real time      2.6714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7120: real time      2.7542

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.8127566E-02  (-0.9453075E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.9657647 magnetization 

 Broyden mixing:
  rms(total) = 0.71242E+00    rms(broyden)= 0.71231E+00
  rms(prec ) = 0.91890E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1826
  0.5960  0.5831  0.5831  0.0709  0.0709  0.0997  0.0830  0.0830  0.0628  0.0472
  0.0372  0.0284  0.0284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12447.39900816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.09797006
  PAW double counting   =     19688.37253502   -19356.46962059
  entropy T*S    EENTRO =        -0.37654015
  eigenvalues    EBANDS =     -2243.88177394
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.71870785 eV

  energy without entropy =     -189.34216769  energy(sigma->0) =     -189.59319446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0296
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.6573: real time      2.6612
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7269: real time      2.7402

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.1362547E+00  (-0.7475026E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7637370 magnetization 

 Broyden mixing:
  rms(total) = 0.51450E+00    rms(broyden)= 0.51439E+00
  rms(prec ) = 0.65969E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2301
  0.8688  0.8688  0.4385  0.4385  0.0709  0.0709  0.0843  0.0843  0.0917  0.0640
  0.0472  0.0372  0.0284  0.0284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12445.15574843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.05669566
  PAW double counting   =     19678.55690015   -19346.27829189
  entropy T*S    EENTRO =        -0.40833917
  eigenvalues    EBANDS =     -2246.29139938
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.58245316 eV

  energy without entropy =     -189.17411399  energy(sigma->0) =     -189.44634010


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7281: real time      2.7295
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7980: real time      2.8099

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.2668721E+00  (-0.1527322E+00)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.0992951 magnetization 

 Broyden mixing:
  rms(total) = 0.17503E+01    rms(broyden)= 0.17501E+01
  rms(prec ) = 0.23350E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2434
  1.0434  1.0434  0.4624  0.4624  0.0709  0.0709  0.0842  0.0842  0.0920  0.0651
  0.0472  0.0372  0.0284  0.0284  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12443.25559883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01892546
  PAW double counting   =     19662.65331557   -19329.96833572
  entropy T*S    EENTRO =        -0.38806210
  eigenvalues    EBANDS =     -2248.84729952
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.84932522 eV

  energy without entropy =     -189.46126312  energy(sigma->0) =     -189.71997119


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0309: real time      0.0313
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9761: real time      3.0272
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0571: real time      3.1085

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1704536E+00  (-0.3479977E+00)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.2312898 magnetization 

 Broyden mixing:
  rms(total) = 0.77163E+00    rms(broyden)= 0.77145E+00
  rms(prec ) = 0.10428E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2686
  1.1722  1.1722  0.4722  0.4722  0.3680  0.0709  0.0709  0.0944  0.0843  0.0843
  0.0649  0.0472  0.0372  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12443.12743254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.00256125
  PAW double counting   =     19651.68411581   -19318.80117102
  entropy T*S    EENTRO =        -0.41921048
  eigenvalues    EBANDS =     -2248.95546455
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.67887163 eV

  energy without entropy =     -189.25966115  energy(sigma->0) =     -189.53913480


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0314: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9204: real time      2.9348
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0018: real time      3.0166

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.7549073E-01  (-0.5582697E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.3332495 magnetization 

 Broyden mixing:
  rms(total) = 0.51571E+00    rms(broyden)= 0.51564E+00
  rms(prec ) = 0.66765E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3205
  1.4115  1.4115  0.5755  0.5755  0.4176  0.4176  0.0709  0.0709  0.0941  0.0843
  0.0843  0.0649  0.0472  0.0372  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12443.59452098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.00883340
  PAW double counting   =     19643.24877134   -19310.38038402
  entropy T*S    EENTRO =        -0.45922122
  eigenvalues    EBANDS =     -2248.36458931
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.60338090 eV

  energy without entropy =     -189.14415968  energy(sigma->0) =     -189.45030716


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8863: real time      2.8875
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9576: real time      2.9692

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.3727195E-01  (-0.3158306E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4002493 magnetization 

 Broyden mixing:
  rms(total) = 0.32917E+00    rms(broyden)= 0.32910E+00
  rms(prec ) = 0.41655E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3741
  1.7526  1.7526  0.6359  0.6359  0.4557  0.4557  0.4058  0.0709  0.0709  0.0941
  0.0843  0.0843  0.0649  0.0472  0.0372  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12443.59327898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02608933
  PAW double counting   =     19631.00454402   -19298.15237353
  entropy T*S    EENTRO =        -0.46955803
  eigenvalues    EBANDS =     -2248.31926166
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.56610895 eV

  energy without entropy =     -189.09655092  energy(sigma->0) =     -189.40958961


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0321
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9585: real time      2.9730
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0453
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0294: real time      3.0568

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.4875128E-02  (-0.1737577E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4575770 magnetization 

 Broyden mixing:
  rms(total) = 0.32726E+00    rms(broyden)= 0.32721E+00
  rms(prec ) = 0.42720E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4329
  2.5793  1.5851  0.7301  0.7301  0.5589  0.5589  0.4210  0.4210  0.0709  0.0709
  0.0941  0.0843  0.0843  0.0649  0.0472  0.0372  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12443.89858690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.03634781
  PAW double counting   =     19612.47846843   -19279.52411687
  entropy T*S    EENTRO =        -0.44557622
  eigenvalues    EBANDS =     -2248.15525023
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.57098408 eV

  energy without entropy =     -189.12540786  energy(sigma->0) =     -189.42245867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8830: real time      2.8842
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9530: real time      2.9667

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.1354931E-01  (-0.8620530E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.5088805 magnetization 

 Broyden mixing:
  rms(total) = 0.20746E+00    rms(broyden)= 0.20743E+00
  rms(prec ) = 0.26850E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5098
  3.8674  1.2784  0.8843  0.8843  0.6054  0.6054  0.4784  0.4784  0.4732  0.0709
  0.0709  0.0941  0.0843  0.0843  0.0649  0.0472  0.0372  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12444.84776704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.05700967
  PAW double counting   =     19593.56939934   -19260.61227660
  entropy T*S    EENTRO =        -0.45335140
  eigenvalues    EBANDS =     -2247.20817865
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.55743477 eV

  energy without entropy =     -189.10408337  energy(sigma->0) =     -189.40631764


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7034: real time      2.7051
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7733: real time      2.7865

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.5711905E-03  (-0.9034610E-02)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.5991487 magnetization 

 Broyden mixing:
  rms(total) = 0.24820E+00    rms(broyden)= 0.24818E+00
  rms(prec ) = 0.33752E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5375
  4.1232  1.2010  1.0455  1.0455  0.6207  0.6207  0.5548  0.5548  0.4403  0.4403
  0.0709  0.0709  0.0941  0.0843  0.0843  0.0649  0.0472  0.0372  0.0284  0.0284
  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12445.63192930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.07649539
  PAW double counting   =     19576.53171377   -19243.59447918
  entropy T*S    EENTRO =        -0.43845503
  eigenvalues    EBANDS =     -2246.43793912
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.55686358 eV

  energy without entropy =     -189.11840855  energy(sigma->0) =     -189.41071190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9205: real time      2.9217
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9921: real time      3.0021

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.9585388E-03  (-0.7669648E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.6480822 magnetization 

 Broyden mixing:
  rms(total) = 0.24333E+00    rms(broyden)= 0.24330E+00
  rms(prec ) = 0.33435E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5490
  4.2027  1.1699  1.1699  1.0996  0.6339  0.6339  0.6240  0.6240  0.4462  0.4462
  0.3870  0.0709  0.0709  0.0941  0.0843  0.0843  0.0649  0.0472  0.0372  0.0284
  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12445.82737284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.08528809
  PAW double counting   =     19573.30581166   -19240.40841830
  entropy T*S    EENTRO =        -0.43062883
  eigenvalues    EBANDS =     -2246.21831471
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.55590504 eV

  energy without entropy =     -189.12527621  energy(sigma->0) =     -189.41236210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0330
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7241: real time      2.7274
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7956: real time      2.8105

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.7749554E-02  (-0.4279757E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.6613440 magnetization 

 Broyden mixing:
  rms(total) = 0.14266E+00    rms(broyden)= 0.14262E+00
  rms(prec ) = 0.19070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5620
  4.3181  1.3096  1.3096  1.0497  0.6597  0.6597  0.6244  0.6244  0.4519  0.4519
  0.4134  0.4134  0.0709  0.0709  0.0941  0.0843  0.0843  0.0649  0.0472  0.0372
  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12446.09250234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.09306238
  PAW double counting   =     19572.39282518   -19239.55820076
  entropy T*S    EENTRO =        -0.44762753
  eigenvalues    EBANDS =     -2245.87344233
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.54815549 eV

  energy without entropy =     -189.10052795  energy(sigma->0) =     -189.39894631


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0321: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9585: real time      2.9595
       DOS:  cpu time      0.0012: real time      0.0011
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0430: real time      3.0445

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.2620688E-02  (-0.1406447E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.6942417 magnetization 

 Broyden mixing:
  rms(total) = 0.89360E-01    rms(broyden)= 0.89345E-01
  rms(prec ) = 0.11865E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5897
  4.4641  1.5142  1.5142  1.0156  0.7411  0.7411  0.6189  0.6189  0.5055  0.5055
  0.4489  0.4489  0.3767  0.0709  0.0709  0.0941  0.0843  0.0843  0.0649  0.0472
  0.0372  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12446.20872720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.09483372
  PAW double counting   =     19572.05169708   -19239.23294769
  entropy T*S    EENTRO =        -0.44126219
  eigenvalues    EBANDS =     -2245.74685842
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.54553480 eV

  energy without entropy =     -189.10427261  energy(sigma->0) =     -189.39844740


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0329
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      3.0587: real time      3.0674
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1315: real time      3.1523

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.5496069E-03  (-0.4921926E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.6903520 magnetization 

 Broyden mixing:
  rms(total) = 0.64012E-01    rms(broyden)= 0.64006E-01
  rms(prec ) = 0.84408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6264
  4.6280  1.7808  1.7808  1.0009  0.8207  0.8207  0.6249  0.6249  0.6104  0.6104
  0.4418  0.4418  0.4314  0.4013  0.0709  0.0709  0.0941  0.0843  0.0843  0.0649
  0.0472  0.0372  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12446.18006758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.09270824
  PAW double counting   =     19571.32636244   -19238.50278660
  entropy T*S    EENTRO =        -0.44371711
  eigenvalues    EBANDS =     -2245.77521448
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.54498519 eV

  energy without entropy =     -189.10126808  energy(sigma->0) =     -189.39707949


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8756: real time      2.8769
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9458: real time      2.9584

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.2949383E-03  (-0.2588663E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.6882382 magnetization 

 Broyden mixing:
  rms(total) = 0.50043E-01    rms(broyden)= 0.50038E-01
  rms(prec ) = 0.67626E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6658
  4.6609  2.1417  2.1417  1.0359  0.8843  0.8843  0.6319  0.6319  0.6925  0.6925
  0.4663  0.4663  0.4808  0.4808  0.3794  0.0709  0.0709  0.0941  0.0843  0.0843
  0.0649  0.0472  0.0372  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12446.13989205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.08963360
  PAW double counting   =     19570.88732678   -19238.05623392
  entropy T*S    EENTRO =        -0.44493160
  eigenvalues    EBANDS =     -2245.81832297
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.54469025 eV

  energy without entropy =     -189.09975865  energy(sigma->0) =     -189.39637972


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0288
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7343: real time      2.7358
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8049: real time      2.8147

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.2915437E-03  (-0.4594156E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.6937139 magnetization 

 Broyden mixing:
  rms(total) = 0.62187E-01    rms(broyden)= 0.62181E-01
  rms(prec ) = 0.85948E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6870
  4.6557  2.3912  2.3912  0.9813  0.9813  0.9884  0.7310  0.7310  0.6308  0.6308
  0.5372  0.5372  0.4530  0.4530  0.4281  0.3888  0.0709  0.0709  0.0941  0.0843
  0.0843  0.0649  0.0472  0.0372  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12446.09053945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.08685811
  PAW double counting   =     19571.24681028   -19238.41176983
  entropy T*S    EENTRO =        -0.44096055
  eigenvalues    EBANDS =     -2245.87311027
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.54498180 eV

  energy without entropy =     -189.10402125  energy(sigma->0) =     -189.39799495


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4954: real time      2.4964
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.5659: real time      2.5772

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.3418354E-03  (-0.1932274E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.6978641 magnetization 

 Broyden mixing:
  rms(total) = 0.47808E-01    rms(broyden)= 0.47806E-01
  rms(prec ) = 0.66531E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  4.6043  2.6143  2.6143  1.0306  1.0306  1.0162  0.7619  0.7619  0.6274  0.6274
  0.6130  0.6130  0.4551  0.4551  0.4696  0.4696  0.3802  0.0709  0.0709  0.0941
  0.0843  0.0843  0.0649  0.0472  0.0372  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12446.13715541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.08740047
  PAW double counting   =     19571.83897768   -19239.01189490
  entropy T*S    EENTRO =        -0.44172828
  eigenvalues    EBANDS =     -2245.81796942
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.54463996 eV

  energy without entropy =     -189.10291169  energy(sigma->0) =     -189.39739720


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4784: real time      2.4800
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.5494: real time      2.5627

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.3326335E-03  (-0.1977489E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.6961735 magnetization 

 Broyden mixing:
  rms(total) = 0.14039E-01    rms(broyden)= 0.14025E-01
  rms(prec ) = 0.17864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7440
  4.6412  2.9470  2.9470  1.0954  1.0954  1.1083  0.8034  0.8034  0.6282  0.6282
  0.6840  0.6840  0.5623  0.5623  0.4574  0.4574  0.4508  0.3812  0.0709  0.0709
  0.0941  0.0843  0.0843  0.0649  0.0472  0.0372  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12446.16325936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.08732072
  PAW double counting   =     19572.64281768   -19239.82228120
  entropy T*S    EENTRO =        -0.44534365
  eigenvalues    EBANDS =     -2245.78129142
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.54430733 eV

  energy without entropy =     -189.09896368  energy(sigma->0) =     -189.39585945


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0304: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0887: real time      2.1216
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0449
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1700: real time      2.2041

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.2472495E-04  (-0.9120993E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7039845 magnetization 

 Broyden mixing:
  rms(total) = 0.15768E-01    rms(broyden)= 0.15763E-01
  rms(prec ) = 0.20767E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  4.9053  3.1183  3.1183  1.2223  1.2223  1.0651  0.8142  0.8142  0.8190  0.8190
  0.6284  0.6284  0.6233  0.6233  0.4569  0.4569  0.5143  0.4654  0.3806  0.0709
  0.0709  0.0941  0.0843  0.0843  0.0649  0.0472  0.0372  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12446.22503191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.08719363
  PAW double counting   =     19573.23576096   -19240.41640491
  entropy T*S    EENTRO =        -0.44393445
  eigenvalues    EBANDS =     -2245.71964527
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.54433205 eV

  energy without entropy =     -189.10039761  energy(sigma->0) =     -189.39635390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0319
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.8190: real time      1.8238
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8908: real time      1.9070

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1241410E-04  (-0.2603043E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7053842 magnetization 

 Broyden mixing:
  rms(total) = 0.11105E-01    rms(broyden)= 0.11103E-01
  rms(prec ) = 0.14806E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  4.2596  4.2596  2.4674  1.6281  1.2168  1.2168  0.8637  0.8637  0.7934  0.7934
  0.6283  0.6283  0.6245  0.6245  0.5805  0.5805  0.4577  0.4577  0.4517  0.3808
  0.0709  0.0709  0.0941  0.0843  0.0843  0.0649  0.0472  0.0372  0.0284  0.0284
  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12446.26963459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.08744190
  PAW double counting   =     19573.31099199   -19240.48641343
  entropy T*S    EENTRO =        -0.44383079
  eigenvalues    EBANDS =     -2245.68060462
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.54431964 eV

  energy without entropy =     -189.10048885  energy(sigma->0) =     -189.39637604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0298
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      1.6242: real time      1.6281
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6956: real time      1.7088

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2334481E-04  (-0.6765199E-05)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7052212 magnetization 

 Broyden mixing:
  rms(total) = 0.66648E-02    rms(broyden)= 0.66634E-02
  rms(prec ) = 0.89580E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  4.7446  4.2122  2.4937  1.7805  1.2943  1.2943  0.8827  0.8827  0.7664  0.7664
  0.6281  0.6281  0.6684  0.6684  0.6407  0.6407  0.4573  0.4573  0.5183  0.4545
  0.3806  0.0709  0.0709  0.0941  0.0843  0.0843  0.0649  0.0472  0.0372  0.0284
  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12446.27911560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.08728066
  PAW double counting   =     19573.61441663   -19240.78842530
  entropy T*S    EENTRO =        -0.44435755
  eigenvalues    EBANDS =     -2245.67182504
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.54429630 eV

  energy without entropy =     -189.09993874  energy(sigma->0) =     -189.39617711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0315
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      1.6578: real time      1.6624
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7288: real time      1.7450

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1044197E-04  ( 0.5267934E-06)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7043030 magnetization 

 Broyden mixing:
  rms(total) = 0.45898E-02    rms(broyden)= 0.45887E-02
  rms(prec ) = 0.62083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8365
  5.0480  3.6796  3.6796  1.4985  1.4985  1.3928  0.9269  0.9269  0.7754  0.7754
  0.6281  0.6281  0.7299  0.7299  0.6187  0.6187  0.5330  0.5330  0.4575  0.4575
  0.4492  0.3806  0.0709  0.0709  0.0941  0.0843  0.0843  0.0649  0.0472  0.0372
  0.0284  0.0284  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12446.27787231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.08720598
  PAW double counting   =     19573.60338872   -19240.77444341
  entropy T*S    EENTRO =        -0.44454617
  eigenvalues    EBANDS =     -2245.67574857
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.54428585 eV

  energy without entropy =     -189.09973968  energy(sigma->0) =     -189.39610380


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0292: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6218: real time      1.6263
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6564: real time      1.6613

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.8469131E-05  ( 0.4980536E-05)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7043030 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4372.23516131
  -Hartree energ DENC   =    -12446.28343599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.08738460
  PAW double counting   =     19573.41516029   -19240.58389449
  entropy T*S    EENTRO =        -0.44451047
  eigenvalues    EBANDS =     -2245.67271124
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.54427738 eV

  energy without entropy =     -189.09976692  energy(sigma->0) =     -189.39610723


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8560       2 -81.8383       3 -81.7938       4 -81.8600       5 -81.8577
       6 -81.8166       7 -81.7688       8 -81.7759       9 -81.8530      10 -81.7760
      11 -81.7771      12 -81.8454      13 -88.2732      14 -88.4484      15 -89.7831
      16 -88.2475      17 -88.4450      18 -89.7740      19 -88.3623      20 -88.4587
      21 -89.4414      22 -88.3815      23 -88.5530      24 -89.4568      25 -89.1288
      26 -88.8999      27 -88.8100      28 -89.0594      29 -88.8940      30 -88.7794
 
 
 
 E-fermi :   2.5934     XC(G=0):  -6.7778     alpha+bet : -7.7536

 Fermi energy:         2.5933831324

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6348      2.00000
      2     -32.6005      2.00000
      3     -32.5277      2.00000
      4     -32.5240      2.00000
      5     -32.5164      2.00000
      6     -32.4755      2.00000
      7     -32.4690      2.00000
      8     -32.4343      2.00000
      9     -32.1742      2.00000
     10     -32.1489      2.00000
     11     -32.0662      2.00000
     12     -32.0268      2.00000
     13     -16.1522      2.00000
     14     -16.0714      2.00000
     15     -15.8909      2.00000
     16     -15.7994      2.00000
     17     -15.7524      2.00000
     18     -15.7362      2.00000
     19     -15.7323      2.00000
     20     -15.7308      2.00000
     21     -15.5967      2.00000
     22     -15.5915      2.00000
     23     -15.5618      2.00000
     24     -15.5251      2.00000
     25     -15.4758      2.00000
     26     -15.4701      2.00000
     27     -15.4361      2.00000
     28     -15.4306      2.00000
     29     -15.4279      2.00000
     30     -15.3753      2.00000
     31     -15.3518      2.00000
     32     -15.3361      2.00000
     33     -15.3284      2.00000
     34     -15.3149      2.00000
     35     -15.3120      2.00000
     36     -15.2487      2.00000
     37     -15.1980      2.00000
     38     -15.1664      2.00000
     39     -15.1536      2.00000
     40     -15.1368      2.00000
     41     -15.1328      2.00000
     42     -15.0484      2.00000
     43     -15.0388      2.00000
     44     -14.9890      2.00000
     45     -14.8545      2.00000
     46     -14.8385      2.00000
     47     -14.7995      2.00000
     48     -14.6666      2.00000
     49     -10.5862      2.00000
     50     -10.4694      2.00000
     51     -10.1549      2.00000
     52     -10.1362      2.00000
     53      -9.9391      2.00000
     54      -9.7814      2.00000
     55      -9.6563      2.00000
     56      -9.6067      2.00000
     57      -9.5817      2.00000
     58      -9.3731      2.00000
     59      -9.3592      2.00000
     60      -9.2612      2.00000
     61      -9.1132      2.00000
     62      -9.0317      2.00000
     63      -8.9439      2.00000
     64      -8.8809      2.00000
     65      -8.7303      2.00000
     66      -8.6688      2.00000
     67      -2.5267      2.00000
     68      -2.4122      2.00000
     69      -2.2526      2.00000
     70      -2.2073      2.00000
     71      -1.9166      2.00000
     72      -1.8597      2.00000
     73      -1.7179      2.00000
     74      -1.6508      2.00000
     75      -1.6047      2.00000
     76      -1.5670      2.00000
     77      -1.4896      2.00000
     78      -1.4222      2.00000
     79      -1.2498      2.00000
     80      -1.1832      2.00000
     81      -1.1423      2.00000
     82      -1.0967      2.00000
     83      -1.0573      2.00000
     84      -0.8807      2.00000
     85      -0.8010      2.00000
     86      -0.7709      2.00000
     87      -0.6943      2.00000
     88      -0.6501      2.00000
     89      -0.5956      2.00000
     90      -0.5446      2.00000
     91      -0.5293      2.00000
     92      -0.4989      2.00000
     93      -0.4082      2.00000
     94      -0.3865      2.00000
     95      -0.2662      2.00000
     96      -0.2405      2.00000
     97      -0.2126      2.00000
     98      -0.1645      2.00000
     99      -0.1364      2.00000
    100      -0.0804      2.00000
    101       0.0129      2.00000
    102       0.0911      2.00000
    103       0.1083      2.00000
    104       0.1381      2.00000
    105       0.2809      2.00000
    106       0.3360      2.00000
    107       0.3615      2.00000
    108       0.3870      2.00000
    109       0.3897      2.00000
    110       0.4438      2.00000
    111       0.4981      2.00000
    112       0.5964      2.00000
    113       0.6623      2.00000
    114       0.6798      2.00000
    115       0.7682      2.00000
    116       0.8829      2.00000
    117       1.0569      2.00000
    118       1.0826      2.00000
    119       1.3984      2.00000
    120       1.5006      2.00000
    121       2.0314      2.00052
    122       2.5322      1.49179
    123       2.5396      1.43737
    124       2.5674      1.21781
    125       2.6027      0.92104
    126       2.6364      0.64518
    127       2.6484      0.55322
    128       2.6575      0.48699
    129       2.6583      0.48119
    130       2.6658      0.42951
    131       2.6767      0.35836
    132       2.6822      0.32413
    133       2.6914      0.27100
    134       2.6929      0.26244
    135       2.7034      0.20753
    136       2.7069      0.19034
    137       2.7091      0.17947
    138       2.7135      0.15953
    139       2.7227      0.12023
    140       2.7282      0.09917
    141       2.7302      0.09177
    142       2.7394      0.06001
    143       2.7413      0.05420
    144       2.7513      0.02535
    145       2.7590      0.00620
    146       2.7608      0.00215
    147       2.7653     -0.00754
    148       2.7726     -0.02144
    149       2.7752     -0.02583
    150       2.7763     -0.02772
    151       2.7817     -0.03596
    152       2.7850     -0.04039

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6303      2.00000
      2     -32.6051      2.00000
      3     -32.5277      2.00000
      4     -32.5240      2.00000
      5     -32.5108      2.00000
      6     -32.4807      2.00000
      7     -32.4697      2.00000
      8     -32.4344      2.00000
      9     -32.1743      2.00000
     10     -32.1490      2.00000
     11     -32.0623      2.00000
     12     -32.0309      2.00000
     13     -16.1312      2.00000
     14     -16.0591      2.00000
     15     -15.8916      2.00000
     16     -15.8237      2.00000
     17     -15.7523      2.00000
     18     -15.7248      2.00000
     19     -15.7126      2.00000
     20     -15.6893      2.00000
     21     -15.5765      2.00000
     22     -15.5726      2.00000
     23     -15.5593      2.00000
     24     -15.5410      2.00000
     25     -15.4953      2.00000
     26     -15.4607      2.00000
     27     -15.4524      2.00000
     28     -15.4408      2.00000
     29     -15.4313      2.00000
     30     -15.3848      2.00000
     31     -15.3533      2.00000
     32     -15.3390      2.00000
     33     -15.3344      2.00000
     34     -15.3284      2.00000
     35     -15.3177      2.00000
     36     -15.2277      2.00000
     37     -15.2215      2.00000
     38     -15.1879      2.00000
     39     -15.1386      2.00000
     40     -15.1240      2.00000
     41     -15.0998      2.00000
     42     -15.0610      2.00000
     43     -15.0483      2.00000
     44     -14.9800      2.00000
     45     -14.8804      2.00000
     46     -14.8646      2.00000
     47     -14.7925      2.00000
     48     -14.7064      2.00000
     49     -10.5336      2.00000
     50     -10.4553      2.00000
     51     -10.1434      2.00000
     52     -10.1276      2.00000
     53      -9.9149      2.00000
     54      -9.7856      2.00000
     55      -9.6607      2.00000
     56      -9.6194      2.00000
     57      -9.5601      2.00000
     58      -9.4025      2.00000
     59      -9.3271      2.00000
     60      -9.2170      2.00000
     61      -9.1221      2.00000
     62      -9.0562      2.00000
     63      -8.9546      2.00000
     64      -8.9078      2.00000
     65      -8.7513      2.00000
     66      -8.6987      2.00000
     67      -2.5691      2.00000
     68      -2.4528      2.00000
     69      -2.1780      2.00000
     70      -2.1612      2.00000
     71      -1.9144      2.00000
     72      -1.8996      2.00000
     73      -1.7612      2.00000
     74      -1.6457      2.00000
     75      -1.6303      2.00000
     76      -1.5841      2.00000
     77      -1.4905      2.00000
     78      -1.4115      2.00000
     79      -1.3273      2.00000
     80      -1.2482      2.00000
     81      -1.1860      2.00000
     82      -1.1367      2.00000
     83      -1.0773      2.00000
     84      -0.8983      2.00000
     85      -0.8592      2.00000
     86      -0.8209      2.00000
     87      -0.7197      2.00000
     88      -0.6519      2.00000
     89      -0.6062      2.00000
     90      -0.5864      2.00000
     91      -0.5121      2.00000
     92      -0.4718      2.00000
     93      -0.4151      2.00000
     94      -0.3683      2.00000
     95      -0.3097      2.00000
     96      -0.2731      2.00000
     97      -0.2162      2.00000
     98      -0.1815      2.00000
     99      -0.0781      2.00000
    100       0.0174      2.00000
    101       0.0546      2.00000
    102       0.0956      2.00000
    103       0.1251      2.00000
    104       0.1668      2.00000
    105       0.2821      2.00000
    106       0.3073      2.00000
    107       0.3314      2.00000
    108       0.3762      2.00000
    109       0.4429      2.00000
    110       0.5259      2.00000
    111       0.5391      2.00000
    112       0.6000      2.00000
    113       0.7151      2.00000
    114       0.7661      2.00000
    115       0.8187      2.00000
    116       0.9371      2.00000
    117       1.0635      2.00000
    118       1.0841      2.00000
    119       1.3619      2.00000
    120       1.4503      2.00000
    121       2.2179      2.02327
    122       2.5169      1.59794
    123       2.5327      1.48854
    124       2.6047      0.90466
    125       2.6066      0.88819
    126       2.6327      0.67462
    127       2.6436      0.58935
    128       2.6576      0.48645
    129       2.6608      0.46384
    130       2.6699      0.40190
    131       2.6753      0.36722
    132       2.6837      0.31514
    133       2.6859      0.30257
    134       2.6985      0.23230
    135       2.7022      0.21311
    136       2.7106      0.17246
    137       2.7153      0.15143
    138       2.7169      0.14453
    139       2.7176      0.14157
    140       2.7232      0.11841
    141       2.7256      0.10876
    142       2.7297      0.09362
    143       2.7433      0.04805
    144       2.7486      0.03272
    145       2.7502      0.02826
    146       2.7555      0.01468
    147       2.7627     -0.00199
    148       2.7661     -0.00922
    149       2.7746     -0.02488
    150       2.7761     -0.02731
    151       2.7803     -0.03392
    152       2.7877     -0.04380

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6226      2.00000
      2     -32.6128      2.00000
      3     -32.5276      2.00000
      4     -32.5239      2.00000
      5     -32.5009      2.00000
      6     -32.4903      2.00000
      7     -32.4699      2.00000
      8     -32.4343      2.00000
      9     -32.1743      2.00000
     10     -32.1491      2.00000
     11     -32.0570      2.00000
     12     -32.0362      2.00000
     13     -16.0927      2.00000
     14     -16.0723      2.00000
     15     -15.8670      2.00000
     16     -15.8587      2.00000
     17     -15.7385      2.00000
     18     -15.7367      2.00000
     19     -15.6347      2.00000
     20     -15.6316      2.00000
     21     -15.6088      2.00000
     22     -15.6064      2.00000
     23     -15.5442      2.00000
     24     -15.5312      2.00000
     25     -15.4867      2.00000
     26     -15.4821      2.00000
     27     -15.4652      2.00000
     28     -15.4592      2.00000
     29     -15.4036      2.00000
     30     -15.3935      2.00000
     31     -15.3635      2.00000
     32     -15.3564      2.00000
     33     -15.3381      2.00000
     34     -15.3272      2.00000
     35     -15.3181      2.00000
     36     -15.3065      2.00000
     37     -15.2080      2.00000
     38     -15.1826      2.00000
     39     -15.1073      2.00000
     40     -15.1025      2.00000
     41     -15.0781      2.00000
     42     -15.0749      2.00000
     43     -15.0097      2.00000
     44     -14.9931      2.00000
     45     -14.9219      2.00000
     46     -14.9099      2.00000
     47     -14.7693      2.00000
     48     -14.7568      2.00000
     49     -10.4774      2.00000
     50     -10.4477      2.00000
     51     -10.1289      2.00000
     52     -10.1217      2.00000
     53      -9.8609      2.00000
     54      -9.7984      2.00000
     55      -9.6628      2.00000
     56      -9.6462      2.00000
     57      -9.5057      2.00000
     58      -9.4571      2.00000
     59      -9.2721      2.00000
     60      -9.2501      2.00000
     61      -9.1062      2.00000
     62      -9.0668      2.00000
     63      -8.9613      2.00000
     64      -8.9362      2.00000
     65      -8.7581      2.00000
     66      -8.7442      2.00000
     67      -2.5720      2.00000
     68      -2.5283      2.00000
     69      -2.0639      2.00000
     70      -2.0369      2.00000
     71      -2.0022      2.00000
     72      -1.9926      2.00000
     73      -1.7333      2.00000
     74      -1.6991      2.00000
     75      -1.6467      2.00000
     76      -1.6385      2.00000
     77      -1.4623      2.00000
     78      -1.4312      2.00000
     79      -1.3857      2.00000
     80      -1.3159      2.00000
     81      -1.2402      2.00000
     82      -1.2258      2.00000
     83      -0.9407      2.00000
     84      -0.9125      2.00000
     85      -0.8602      2.00000
     86      -0.8411      2.00000
     87      -0.7779      2.00000
     88      -0.7313      2.00000
     89      -0.6715      2.00000
     90      -0.6556      2.00000
     91      -0.5087      2.00000
     92      -0.4944      2.00000
     93      -0.4216      2.00000
     94      -0.3881      2.00000
     95      -0.2685      2.00000
     96      -0.2478      2.00000
     97      -0.0935      2.00000
     98      -0.0852      2.00000
     99      -0.0674      2.00000
    100      -0.0103      2.00000
    101       0.0284      2.00000
    102       0.0556      2.00000
    103       0.1821      2.00000
    104       0.2094      2.00000
    105       0.2679      2.00000
    106       0.2936      2.00000
    107       0.3769      2.00000
    108       0.4056      2.00000
    109       0.5112      2.00000
    110       0.5340      2.00000
    111       0.5687      2.00000
    112       0.5874      2.00000
    113       0.7654      2.00000
    114       0.7786      2.00000
    115       0.8778      2.00000
    116       0.9255      2.00000
    117       1.0862      2.00000
    118       1.1020      2.00000
    119       1.3775      2.00000
    120       1.4119      2.00000
    121       2.4528      1.92183
    122       2.4634      1.88223
    123       2.5663      1.22649
    124       2.5707      1.19019
    125       2.6058      0.89536
    126       2.6086      0.87126
    127       2.6447      0.58144
    128       2.6519      0.52749
    129       2.6655      0.43121
    130       2.6670      0.42150
    131       2.6734      0.37906
    132       2.6748      0.36998
    133       2.6975      0.23787
    134       2.7008      0.22044
    135       2.7039      0.20468
    136       2.7070      0.18950
    137       2.7096      0.17709
    138       2.7119      0.16689
    139       2.7228      0.12003
    140       2.7237      0.11620
    141       2.7302      0.09155
    142       2.7358      0.07206
    143       2.7401      0.05783
    144       2.7442      0.04540
    145       2.7508      0.02673
    146       2.7530      0.02090
    147       2.7603      0.00320
    148       2.7647     -0.00620
    149       2.7716     -0.01965
    150       2.7761     -0.02736
    151       2.7797     -0.03301
    152       2.7835     -0.03848

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6347      2.00000
      2     -32.6005      2.00000
      3     -32.5277      2.00000
      4     -32.5240      2.00000
      5     -32.5164      2.00000
      6     -32.4755      2.00000
      7     -32.4690      2.00000
      8     -32.4343      2.00000
      9     -32.1742      2.00000
     10     -32.1489      2.00000
     11     -32.0662      2.00000
     12     -32.0268      2.00000
     13     -16.1523      2.00000
     14     -16.0711      2.00000
     15     -15.8912      2.00000
     16     -15.8017      2.00000
     17     -15.7501      2.00000
     18     -15.7356      2.00000
     19     -15.7302      2.00000
     20     -15.7198      2.00000
     21     -15.6061      2.00000
     22     -15.5905      2.00000
     23     -15.5700      2.00000
     24     -15.5474      2.00000
     25     -15.4788      2.00000
     26     -15.4654      2.00000
     27     -15.4333      2.00000
     28     -15.4186      2.00000
     29     -15.4040      2.00000
     30     -15.3702      2.00000
     31     -15.3633      2.00000
     32     -15.3496      2.00000
     33     -15.3309      2.00000
     34     -15.3149      2.00000
     35     -15.3135      2.00000
     36     -15.2590      2.00000
     37     -15.1871      2.00000
     38     -15.1745      2.00000
     39     -15.1435      2.00000
     40     -15.1317      2.00000
     41     -15.1206      2.00000
     42     -15.0484      2.00000
     43     -15.0388      2.00000
     44     -14.9925      2.00000
     45     -14.8557      2.00000
     46     -14.8411      2.00000
     47     -14.8038      2.00000
     48     -14.6666      2.00000
     49     -10.5637      2.00000
     50     -10.4881      2.00000
     51     -10.1549      2.00000
     52     -10.1422      2.00000
     53      -9.9512      2.00000
     54      -9.7758      2.00000
     55      -9.6665      2.00000
     56      -9.6003      2.00000
     57      -9.5718      2.00000
     58      -9.4097      2.00000
     59      -9.2919      2.00000
     60      -9.2706      2.00000
     61      -9.1136      2.00000
     62      -9.0422      2.00000
     63      -8.9581      2.00000
     64      -8.8754      2.00000
     65      -8.7282      2.00000
     66      -8.6702      2.00000
     67      -2.5236      2.00000
     68      -2.4171      2.00000
     69      -2.2458      2.00000
     70      -2.2058      2.00000
     71      -1.9493      2.00000
     72      -1.8383      2.00000
     73      -1.7338      2.00000
     74      -1.6187      2.00000
     75      -1.6122      2.00000
     76      -1.5341      2.00000
     77      -1.4639      2.00000
     78      -1.3632      2.00000
     79      -1.3011      2.00000
     80      -1.2587      2.00000
     81      -1.1318      2.00000
     82      -1.0835      2.00000
     83      -1.0458      2.00000
     84      -0.8728      2.00000
     85      -0.8357      2.00000
     86      -0.8095      2.00000
     87      -0.7736      2.00000
     88      -0.6780      2.00000
     89      -0.6268      2.00000
     90      -0.6061      2.00000
     91      -0.4994      2.00000
     92      -0.4489      2.00000
     93      -0.3600      2.00000
     94      -0.3001      2.00000
     95      -0.2542      2.00000
     96      -0.2377      2.00000
     97      -0.1731      2.00000
     98      -0.1566      2.00000
     99      -0.1050      2.00000
    100      -0.0903      2.00000
    101      -0.0124      2.00000
    102       0.0442      2.00000
    103       0.1166      2.00000
    104       0.2475      2.00000
    105       0.2636      2.00000
    106       0.2917      2.00000
    107       0.3383      2.00000
    108       0.3704      2.00000
    109       0.4058      2.00000
    110       0.4589      2.00000
    111       0.4786      2.00000
    112       0.5729      2.00000
    113       0.6338      2.00000
    114       0.6985      2.00000
    115       0.8082      2.00000
    116       0.9203      2.00000
    117       0.9988      2.00000
    118       1.0787      2.00000
    119       1.4069      2.00000
    120       1.4795      2.00000
    121       2.0432      2.00070
    122       2.5362      1.46243
    123       2.5498      1.35960
    124       2.5560      1.31058
    125       2.6024      0.92406
    126       2.6397      0.61949
    127       2.6509      0.53520
    128       2.6576      0.48605
    129       2.6590      0.47669
    130       2.6644      0.43925
    131       2.6754      0.36618
    132       2.6852      0.30619
    133       2.6875      0.29305
    134       2.6967      0.24192
    135       2.7020      0.21452
    136       2.7069      0.19031
    137       2.7120      0.16616
    138       2.7177      0.14091
    139       2.7205      0.12939
    140       2.7220      0.12325
    141       2.7267      0.10472
    142       2.7355      0.07312
    143       2.7393      0.06037
    144       2.7516      0.02448
    145       2.7579      0.00875
    146       2.7604      0.00305
    147       2.7647     -0.00629
    148       2.7705     -0.01771
    149       2.7787     -0.03145
    150       2.7808     -0.03456
    151       2.7817     -0.03592
    152       2.7918     -0.04854

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6302      2.00000
      2     -32.6051      2.00000
      3     -32.5277      2.00000
      4     -32.5240      2.00000
      5     -32.5108      2.00000
      6     -32.4806      2.00000
      7     -32.4697      2.00000
      8     -32.4344      2.00000
      9     -32.1743      2.00000
     10     -32.1490      2.00000
     11     -32.0623      2.00000
     12     -32.0309      2.00000
     13     -16.1312      2.00000
     14     -16.0587      2.00000
     15     -15.8921      2.00000
     16     -15.8250      2.00000
     17     -15.7484      2.00000
     18     -15.7269      2.00000
     19     -15.7087      2.00000
     20     -15.6828      2.00000
     21     -15.5786      2.00000
     22     -15.5716      2.00000
     23     -15.5607      2.00000
     24     -15.5465      2.00000
     25     -15.5181      2.00000
     26     -15.4724      2.00000
     27     -15.4604      2.00000
     28     -15.4199      2.00000
     29     -15.4087      2.00000
     30     -15.3832      2.00000
     31     -15.3577      2.00000
     32     -15.3500      2.00000
     33     -15.3346      2.00000
     34     -15.3276      2.00000
     35     -15.3177      2.00000
     36     -15.2270      2.00000
     37     -15.2184      2.00000
     38     -15.1824      2.00000
     39     -15.1371      2.00000
     40     -15.1181      2.00000
     41     -15.0981      2.00000
     42     -15.0595      2.00000
     43     -15.0494      2.00000
     44     -14.9829      2.00000
     45     -14.8817      2.00000
     46     -14.8670      2.00000
     47     -14.7954      2.00000
     48     -14.7063      2.00000
     49     -10.5213      2.00000
     50     -10.4652      2.00000
     51     -10.1394      2.00000
     52     -10.1320      2.00000
     53      -9.9194      2.00000
     54      -9.7957      2.00000
     55      -9.6576      2.00000
     56      -9.6215      2.00000
     57      -9.5494      2.00000
     58      -9.4204      2.00000
     59      -9.2849      2.00000
     60      -9.2292      2.00000
     61      -9.1322      2.00000
     62      -9.0519      2.00000
     63      -8.9598      2.00000
     64      -8.9054      2.00000
     65      -8.7505      2.00000
     66      -8.7022      2.00000
     67      -2.5660      2.00000
     68      -2.4606      2.00000
     69      -2.1719      2.00000
     70      -2.1519      2.00000
     71      -1.9324      2.00000
     72      -1.8947      2.00000
     73      -1.7887      2.00000
     74      -1.6623      2.00000
     75      -1.6382      2.00000
     76      -1.5595      2.00000
     77      -1.4302      2.00000
     78      -1.3494      2.00000
     79      -1.2845      2.00000
     80      -1.2446      2.00000
     81      -1.2262      2.00000
     82      -1.1866      2.00000
     83      -1.0604      2.00000
     84      -0.9581      2.00000
     85      -0.8694      2.00000
     86      -0.8084      2.00000
     87      -0.7376      2.00000
     88      -0.7310      2.00000
     89      -0.6689      2.00000
     90      -0.6025      2.00000
     91      -0.5242      2.00000
     92      -0.4398      2.00000
     93      -0.3978      2.00000
     94      -0.3654      2.00000
     95      -0.3021      2.00000
     96      -0.2222      2.00000
     97      -0.2116      2.00000
     98      -0.1208      2.00000
     99      -0.0995      2.00000
    100       0.0743      2.00000
    101       0.0921      2.00000
    102       0.1308      2.00000
    103       0.1597      2.00000
    104       0.2156      2.00000
    105       0.2748      2.00000
    106       0.2970      2.00000
    107       0.3152      2.00000
    108       0.3655      2.00000
    109       0.3944      2.00000
    110       0.4714      2.00000
    111       0.5092      2.00000
    112       0.5576      2.00000
    113       0.7277      2.00000
    114       0.7710      2.00000
    115       0.7895      2.00000
    116       0.9610      2.00000
    117       1.0553      2.00000
    118       1.0972      2.00000
    119       1.3807      2.00000
    120       1.4440      2.00000
    121       2.2223      2.02478
    122       2.5218      1.56525
    123       2.5309      1.50143
    124       2.6025      0.92311
    125       2.6041      0.90960
    126       2.6276      0.71483
    127       2.6422      0.60034
    128       2.6588      0.47811
    129       2.6655      0.43116
    130       2.6714      0.39226
    131       2.6733      0.37993
    132       2.6855      0.30448
    133       2.6882      0.28906
    134       2.6997      0.22604
    135       2.7012      0.21823
    136       2.7095      0.17767
    137       2.7129      0.16224
    138       2.7179      0.14003
    139       2.7190      0.13538
    140       2.7223      0.12188
    141       2.7252      0.11043
    142       2.7342      0.07731
    143       2.7421      0.05166
    144       2.7452      0.04225
    145       2.7512      0.02550
    146       2.7558      0.01378
    147       2.7590      0.00627
    148       2.7616      0.00038
    149       2.7687     -0.01418
    150       2.7792     -0.03222
    151       2.7809     -0.03472
    152       2.7839     -0.03891

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6225      2.00000
      2     -32.6128      2.00000
      3     -32.5276      2.00000
      4     -32.5239      2.00000
      5     -32.5009      2.00000
      6     -32.4903      2.00000
      7     -32.4699      2.00000
      8     -32.4343      2.00000
      9     -32.1743      2.00000
     10     -32.1491      2.00000
     11     -32.0570      2.00000
     12     -32.0362      2.00000
     13     -16.0925      2.00000
     14     -16.0721      2.00000
     15     -15.8680      2.00000
     16     -15.8598      2.00000
     17     -15.7357      2.00000
     18     -15.7329      2.00000
     19     -15.6320      2.00000
     20     -15.6295      2.00000
     21     -15.6124      2.00000
     22     -15.6044      2.00000
     23     -15.5458      2.00000
     24     -15.5316      2.00000
     25     -15.5003      2.00000
     26     -15.4931      2.00000
     27     -15.4611      2.00000
     28     -15.4532      2.00000
     29     -15.4077      2.00000
     30     -15.3964      2.00000
     31     -15.3635      2.00000
     32     -15.3550      2.00000
     33     -15.3369      2.00000
     34     -15.3273      2.00000
     35     -15.3174      2.00000
     36     -15.3066      2.00000
     37     -15.1953      2.00000
     38     -15.1705      2.00000
     39     -15.1079      2.00000
     40     -15.1025      2.00000
     41     -15.0812      2.00000
     42     -15.0769      2.00000
     43     -15.0111      2.00000
     44     -14.9940      2.00000
     45     -14.9232      2.00000
     46     -14.9118      2.00000
     47     -14.7701      2.00000
     48     -14.7577      2.00000
     49     -10.4771      2.00000
     50     -10.4477      2.00000
     51     -10.1284      2.00000
     52     -10.1213      2.00000
     53      -9.8599      2.00000
     54      -9.7961      2.00000
     55      -9.6672      2.00000
     56      -9.6474      2.00000
     57      -9.5097      2.00000
     58      -9.4611      2.00000
     59      -9.2646      2.00000
     60      -9.2422      2.00000
     61      -9.1078      2.00000
     62      -9.0681      2.00000
     63      -8.9619      2.00000
     64      -8.9370      2.00000
     65      -8.7590      2.00000
     66      -8.7453      2.00000
     67      -2.5739      2.00000
     68      -2.5305      2.00000
     69      -2.0649      2.00000
     70      -2.0396      2.00000
     71      -1.9964      2.00000
     72      -1.9834      2.00000
     73      -1.7451      2.00000
     74      -1.7107      2.00000
     75      -1.6812      2.00000
     76      -1.6670      2.00000
     77      -1.3906      2.00000
     78      -1.3731      2.00000
     79      -1.3555      2.00000
     80      -1.2683      2.00000
     81      -1.2487      2.00000
     82      -1.2391      2.00000
     83      -0.9715      2.00000
     84      -0.9436      2.00000
     85      -0.8974      2.00000
     86      -0.8608      2.00000
     87      -0.7837      2.00000
     88      -0.7694      2.00000
     89      -0.6642      2.00000
     90      -0.6429      2.00000
     91      -0.5087      2.00000
     92      -0.4830      2.00000
     93      -0.4492      2.00000
     94      -0.4016      2.00000
     95      -0.3014      2.00000
     96      -0.2846      2.00000
     97      -0.0919      2.00000
     98      -0.0340      2.00000
     99      -0.0151      2.00000
    100      -0.0003      2.00000
    101       0.0400      2.00000
    102       0.0561      2.00000
    103       0.2025      2.00000
    104       0.2175      2.00000
    105       0.3299      2.00000
    106       0.3571      2.00000
    107       0.3699      2.00000
    108       0.3871      2.00000
    109       0.4886      2.00000
    110       0.5018      2.00000
    111       0.5722      2.00000
    112       0.5913      2.00000
    113       0.7198      2.00000
    114       0.7310      2.00000
    115       0.8882      2.00000
    116       0.9255      2.00000
    117       1.0848      2.00000
    118       1.1020      2.00000
    119       1.3792      2.00000
    120       1.4138      2.00000
    121       2.4561      1.91014
    122       2.4669      1.86804
    123       2.5623      1.25984
    124       2.5684      1.20923
    125       2.6054      0.89836
    126       2.6103      0.85746
    127       2.6432      0.59230
    128       2.6482      0.55466
    129       2.6653      0.43313
    130       2.6672      0.41975
    131       2.6713      0.39284
    132       2.6730      0.38195
    133       2.6989      0.23049
    134       2.7027      0.21061
    135       2.7057      0.19579
    136       2.7089      0.18067
    137       2.7173      0.14272
    138       2.7185      0.13774
    139       2.7191      0.13524
    140       2.7229      0.11963
    141       2.7279      0.10019
    142       2.7334      0.08006
    143       2.7383      0.06352
    144       2.7401      0.05777
    145       2.7495      0.03012
    146       2.7524      0.02246
    147       2.7638     -0.00435
    148       2.7683     -0.01350
    149       2.7738     -0.02353
    150       2.7766     -0.02815
    151       2.7801     -0.03354
    152       2.7851     -0.04059


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.343 -18.233   0.023  -0.140   0.044  -0.015   0.085  -0.026
-18.233   9.375  -0.011   0.067  -0.021   0.009  -0.052   0.016
  0.023  -0.011  13.365   0.002   0.001  -6.372  -0.003  -0.000
 -0.140   0.067   0.002  13.357   0.002  -0.003  -6.354  -0.004
  0.044  -0.021   0.001   0.002  13.354  -0.000  -0.004  -6.358
 -0.015   0.009  -6.372  -0.003  -0.000  14.250   0.004   0.002
  0.085  -0.052  -0.003  -6.354  -0.004   0.004  14.233   0.003
 -0.026   0.016  -0.000  -0.004  -6.358   0.002   0.003  14.235
  0.002   0.000   0.017  -0.002   0.006  -0.007   0.000  -0.004
  0.002  -0.000  -0.043   0.007  -0.002   0.019  -0.004   0.000
 -0.000   0.000  -0.004  -0.054  -0.009   0.003   0.023   0.003
  0.001  -0.000  -0.002   0.014  -0.045   0.000  -0.006   0.020
 -0.004   0.001  -0.008  -0.001   0.013   0.005   0.000  -0.005
 -0.004  -0.000  -0.031   0.003  -0.012   0.015  -0.001   0.008
 -0.005   0.001   0.081  -0.013   0.003  -0.041   0.008  -0.001
  0.003  -0.001   0.008   0.102   0.016  -0.005  -0.050  -0.007
 -0.003   0.001   0.003  -0.027   0.085  -0.001   0.013  -0.042
  0.009  -0.002   0.016   0.002  -0.024  -0.010  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.001   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.004   0.004  -0.002  -0.001
  0.002  -0.000  -0.001  -0.008  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.004   0.005  -0.007  -0.001  -0.001   0.001
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.004   0.001  -0.000   0.002  -0.001   0.000
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.000
  0.002   0.000   0.002   0.001   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.004   0.004  -0.002  -0.001
  0.002  -0.000  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.004   0.005  -0.007  -0.001  -0.001   0.001
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.004   0.001  -0.000   0.002  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.980  -0.052   0.001  -0.009   0.003  -0.001  -0.006   0.001   0.008   0.003   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.052   0.602  -0.013  -0.146   0.032   0.003   0.026  -0.004  -0.022   0.001  -0.056   0.074  -0.033  -0.003  -0.003  -0.008
  0.001  -0.013   2.021  -0.003  -0.007  -0.010   0.002   0.005   0.011  -0.077   0.015  -0.034   0.025  -0.002  -0.005   0.002
 -0.009  -0.146  -0.003   2.004   0.003   0.002   0.002  -0.003  -0.033  -0.001  -0.087  -0.006  -0.002  -0.004  -0.001  -0.006
  0.003   0.032  -0.007   0.003   2.020   0.005  -0.002  -0.009  -0.004  -0.034  -0.033  -0.082   0.034  -0.001  -0.004  -0.002
 -0.001   0.003  -0.010   0.002   0.005   0.007  -0.000  -0.001  -0.004   0.019  -0.004   0.013  -0.006  -0.000   0.003  -0.001
 -0.006   0.026   0.002   0.002  -0.002  -0.000   0.004   0.001   0.012  -0.002   0.021   0.006   0.002   0.002  -0.001   0.003
  0.001  -0.004   0.005  -0.003  -0.009  -0.001   0.001   0.006   0.000   0.013   0.011   0.022  -0.008   0.000   0.002   0.002
  0.008  -0.022   0.011  -0.033  -0.004  -0.004   0.012   0.000   0.362  -0.016   0.108   0.057   0.032   0.053  -0.003   0.019
  0.003   0.001  -0.077  -0.001  -0.034   0.019  -0.002   0.013  -0.016   0.335  -0.016   0.111   0.046  -0.003   0.049  -0.003
  0.012  -0.056   0.015  -0.087  -0.033  -0.004   0.021   0.011   0.108  -0.016   0.367   0.024   0.042   0.020  -0.003   0.049
 -0.005   0.074  -0.034  -0.006  -0.082   0.013   0.006   0.022   0.057   0.111   0.024   0.342   0.066   0.007   0.019   0.005
  0.001  -0.033   0.025  -0.002   0.034  -0.006   0.002  -0.008   0.032   0.046   0.042   0.066   0.481   0.005   0.009   0.005
  0.002  -0.003  -0.002  -0.004  -0.001  -0.000   0.002   0.000   0.053  -0.003   0.020   0.007   0.005   0.008  -0.001   0.003
  0.001  -0.003  -0.005  -0.001  -0.004   0.003  -0.001   0.002  -0.003   0.049  -0.003   0.019   0.009  -0.001   0.008  -0.001
  0.001  -0.008   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.003   0.049   0.005   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.005   0.002   0.001   0.003   0.007   0.019   0.005   0.050   0.012   0.001   0.003   0.001
 -0.001  -0.004   0.004   0.000   0.003  -0.001   0.000  -0.001   0.005   0.009   0.005   0.012   0.066   0.001   0.002   0.001
 -0.013   0.041  -0.019   0.027  -0.067   0.009  -0.016   0.005  -0.139  -0.026  -0.157  -0.165  -0.292  -0.022  -0.006  -0.022
  0.034  -0.437   0.000  -0.009   0.001   0.010  -0.035  -0.011  -0.333   0.020  -0.169  -0.081   0.024  -0.052   0.006  -0.025
 -0.009   0.141  -0.151  -0.030   0.079   0.022   0.008  -0.041  -0.003  -0.352   0.016  -0.257  -0.229   0.001  -0.060   0.003
  0.000   0.090   0.019  -0.158  -0.025  -0.005   0.018   0.006   0.164   0.019  -0.115  -0.006  -0.004   0.024   0.000  -0.017
  0.016  -0.249   0.080   0.054  -0.132  -0.041  -0.015   0.011  -0.062  -0.259  -0.030  -0.385  -0.269  -0.010  -0.042  -0.005
  0.001  -0.039   0.052  -0.004   0.076  -0.024  -0.002  -0.029   0.015  -0.196  -0.006  -0.235  -0.211   0.002  -0.033  -0.001
 -0.019   0.019   0.130   0.033  -0.008  -0.033  -0.017  -0.001  -0.128   0.171  -0.136   0.020   0.410  -0.024   0.030  -0.020
  0.014  -0.032   0.038  -0.032   0.075  -0.017   0.017  -0.007   0.203   0.040   0.156   0.195   0.318   0.028   0.008   0.023
 -0.038   0.472   0.001   0.000  -0.012  -0.011   0.039   0.015   0.372  -0.035   0.182   0.099  -0.019   0.060  -0.007   0.028
  0.010  -0.153   0.181   0.035  -0.096  -0.031  -0.010   0.046   0.031   0.410  -0.032   0.292   0.248   0.001   0.069  -0.004
 -0.001  -0.070  -0.021   0.174   0.034   0.006  -0.021  -0.009  -0.203  -0.008   0.173  -0.014  -0.005  -0.030   0.001   0.024
 -0.018   0.280  -0.094  -0.059   0.148   0.045   0.016  -0.015   0.095   0.276  -0.027   0.451   0.299   0.013   0.046   0.001
 -0.001   0.056  -0.062   0.005  -0.091   0.027   0.001   0.034  -0.008   0.240   0.008   0.276   0.222  -0.002   0.039   0.001
  0.020  -0.016  -0.150  -0.038   0.004   0.039   0.018   0.002   0.170  -0.189   0.126  -0.001  -0.517   0.028  -0.033   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0444: real time      0.0444
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7607: real time      0.7684
    STRESS:  cpu time      1.0832: real time      1.0838
    FORCOR:  cpu time      0.0204: real time      0.0204
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5786.60148  5868.51237-16027.39523     0.23195    -5.48789    31.16197
  Hartree 10583.85859 10618.08842 -8755.71727     0.78886    -3.29046    21.85972
  E(xc)   -1030.58955 -1030.53723 -1034.49454    -0.01834    -0.01804     0.01418
  Local  -21327.80977-21440.47965 19845.28946    -1.01312     9.03358   -52.69526
  n-local  2083.63003  2083.81075  2096.70249     0.01025    -0.15717     0.53224
  augment  -547.78859  -546.45881  -544.03132     0.05235     0.02614     0.07577
  Kinetic  3926.73946  3919.88219  3902.48039     0.09523     0.51348    -2.86317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.64771   -13.47132    -3.45538     0.14718     0.61965    -1.91454
  in kB     -14.87474   -17.20357    -4.41270     0.18795     0.79133    -2.44497
  external pressure =      -12.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.470E+02 -.483E+02 0.669E+03   0.445E+02 0.475E+02 -.662E+03   0.191E+01 0.151E+01 -.648E+01   0.150E-02 0.350E-01 0.361E-01
   -.823E+02 -.114E+02 -.660E+03   0.788E+02 0.131E+02 0.654E+03   0.370E+01 -.197E+01 0.605E+01   -.913E-03 0.267E-01 -.215E-01
   0.631E+02 -.529E+01 -.131E+02   -.602E+02 0.771E+01 0.113E+02   -.289E+01 -.295E+01 0.171E+01   -.273E-02 0.608E-01 0.182E-01
   -.490E+02 0.455E+02 0.656E+03   0.465E+02 -.447E+02 -.649E+03   0.199E+01 -.147E+01 -.620E+01   0.250E-02 -.651E-01 0.860E-02
   -.792E+02 0.275E+01 -.651E+03   0.757E+02 -.447E+01 0.645E+03   0.352E+01 0.198E+01 0.587E+01   -.272E-02 -.389E-01 0.476E-02
   0.648E+02 0.214E+02 -.276E+02   -.617E+02 -.237E+02 0.259E+02   -.318E+01 0.246E+01 0.158E+01   0.125E-02 -.445E-01 0.229E-01
   0.882E+01 -.119E+02 0.697E+03   -.873E+01 0.109E+02 -.690E+03   0.306E+00 0.528E+00 -.604E+01   -.495E-02 0.564E-01 0.682E-02
   0.161E+02 -.121E+02 -.660E+03   -.154E+02 0.103E+02 0.653E+03   -.669E+00 0.188E+01 0.710E+01   -.360E-02 0.445E-01 0.154E-01
   0.120E+02 -.186E+02 -.180E+02   -.121E+02 0.190E+02 0.176E+02   0.433E+00 -.224E+00 -.409E+00   0.327E-02 -.400E-01 0.988E-02
   0.140E+02 0.293E+02 0.691E+03   -.137E+02 -.284E+02 -.684E+03   0.557E-01 -.467E+00 -.589E+01   0.636E-03 0.299E-01 0.181E-01
   0.155E+02 0.318E+02 -.650E+03   -.149E+02 -.300E+02 0.643E+03   -.568E+00 -.198E+01 0.733E+01   0.279E-03 0.236E-01 0.253E-01
   0.127E+02 -.231E+02 0.669E+01   -.130E+02 0.227E+02 -.951E+01   0.471E+00 0.834E+00 0.268E+01   -.239E-02 -.521E-01 0.128E-01
   0.162E+02 -.554E+02 0.374E+03   -.157E+02 0.561E+02 -.374E+03   -.104E+00 -.110E+01 0.211E+00   0.336E-02 -.163E-01 0.178E-01
   0.526E+01 -.832E+02 -.370E+03   -.462E+01 0.826E+02 0.370E+03   -.613E+00 0.681E+00 0.222E+00   0.321E-02 -.224E-01 -.139E-01
   0.350E+01 -.118E+02 0.202E+02   -.407E+01 0.114E+02 -.198E+02   0.394E+00 0.400E+00 -.620E+00   -.105E-01 0.361E-01 0.269E-01
   -.682E+01 0.499E+02 0.370E+03   0.667E+01 -.502E+02 -.370E+03   0.864E+00 0.582E+00 0.448E+00   -.555E-02 -.303E-01 0.150E-01
   0.219E+02 0.572E+02 -.372E+03   -.209E+02 -.570E+02 0.372E+03   -.122E+01 0.373E-01 0.550E+00   -.192E-02 -.231E-01 -.114E-01
   -.646E+00 0.242E+02 0.141E+02   0.594E-01 -.238E+02 -.136E+02   0.680E+00 -.517E+00 -.938E+00   0.776E-02 0.102E-01 0.248E-01
   0.505E+02 0.149E+02 0.371E+03   -.514E+02 -.146E+02 -.371E+03   0.134E+01 0.450E+00 0.820E-01   -.739E-02 -.347E-01 0.548E-02
   0.765E+02 0.242E+02 -.372E+03   -.762E+02 -.236E+02 0.372E+03   -.302E+00 -.592E+00 0.507E-01   0.615E-04 -.248E-01 0.159E-02
   -.124E+02 0.247E+02 -.115E+02   0.125E+02 -.247E+02 0.116E+02   -.424E-01 -.495E-01 -.387E+00   -.145E-02 -.111E-01 0.311E-01
   0.484E+02 -.254E+02 0.380E+03   -.494E+02 0.250E+02 -.379E+03   0.140E+01 -.216E+00 -.572E-01   -.127E-02 0.590E-02 0.241E-01
   0.768E+02 -.177E+02 -.382E+03   -.766E+02 0.172E+02 0.382E+03   -.476E+00 0.533E+00 0.395E+00   0.523E-02 0.613E-02 -.197E-01
   -.105E+02 -.172E+02 -.225E+01   0.108E+02 0.173E+02 0.232E+01   -.108E+00 -.980E-01 -.333E+00   -.473E-02 0.525E-01 0.111E-01
   -.527E+02 -.347E+02 -.117E+02   0.519E+02 0.338E+02 0.118E+02   0.892E+00 0.100E+01 -.220E+00   -.216E-02 -.868E-03 0.780E-02
   -.230E+02 -.280E+02 0.326E+03   0.239E+02 0.287E+02 -.326E+03   -.167E+01 -.147E+01 -.150E+01   0.540E-02 0.510E-01 0.152E-01
   -.351E+02 -.614E+02 -.346E+03   0.357E+02 0.607E+02 0.346E+03   -.101E+01 0.374E+00 0.520E-01   0.989E-02 0.297E-01 -.575E-02
   -.566E+02 0.302E+02 -.971E+01   0.557E+02 -.293E+02 0.982E+01   0.928E+00 -.856E+00 -.178E+00   0.716E-02 -.361E-01 0.122E-01
   -.236E+02 0.351E+02 0.322E+03   0.245E+02 -.359E+02 -.322E+03   -.162E+01 0.146E+01 -.144E+01   0.977E-02 -.120E-01 -.518E-03
   -.306E+02 0.743E+02 -.344E+03   0.313E+02 -.735E+02 0.344E+03   -.107E+01 -.586E+00 -.332E-01   -.900E-02 -.618E-02 0.868E-02
 -----------------------------------------------------------------------------------------------
   -.336E+01 -.175E+00 -.394E+01   0.782E-13 -.426E-13 0.568E-13   0.337E+01 0.172E+00 0.360E+01   -.337E-04 0.994E-02 0.308E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.576345      0.747204      0.270629
      1.74690      4.59947      4.30431         0.207119     -0.270579      0.127507
      5.51909      3.29334      2.35258         0.005367     -0.466097     -0.048242
      5.59290     10.85131      0.43811        -0.568998     -0.796467      0.363175
      5.47494     10.69222      4.30620        -0.034225      0.222373      0.055759
      1.81287     12.07011      2.37510        -0.002726      0.062540     -0.011936
      0.94817      0.63679      0.43811         0.382495     -0.427230      0.910628
      1.00466      0.56078      4.15139         0.028663      0.112241     -0.134750
      6.44716      6.99948      2.45647         0.298625      0.081912     -0.757812
      4.66562     14.69641      0.43811         0.316118      0.448008      1.028020
      4.73260     14.83942      4.10873         0.070571     -0.180735      0.000658
      2.73910      8.23327      2.29891         0.180935      0.317271     -0.121593
      1.06958      7.21918      0.43811         0.467883     -0.488058      0.389851
      1.19863      7.18206      4.29431         0.032942      0.104896     -0.122071
      6.34495      0.50764      2.28847        -0.183641     -0.018204     -0.245671
      4.78703      8.11402      0.43811         0.710944      0.271594      0.517233
      4.90367      8.08335      4.30423        -0.158341      0.201695      0.067430
      2.58611     14.86506      2.32938         0.101145     -0.119019     -0.427591
      2.71433     10.43072      0.43811         0.433680      0.708637      0.180714
      2.80543     10.60292      4.39063        -0.052756      0.041077     -0.022504
      4.66421     12.59692      2.39492         0.105367     -0.052296     -0.300065
      6.43178      4.90248      0.43811         0.431126     -0.590356      0.126241
      6.52699      4.71381      4.38178        -0.200537     -0.039924      0.125981
      0.94354      2.75186      2.37201         0.107818      0.026437     -0.260242
      3.53883      5.36003      2.41053         0.063005      0.089294     -0.142020
      3.75909      2.19525      0.43811        -0.759835     -0.659548     -0.952350
      3.56599      2.02734      4.62072        -0.337683     -0.261309      0.202903
      7.25418      9.93903      2.40246         0.002912      0.044407     -0.059108
      0.04164     13.13795      0.43811        -0.727872      0.647205     -0.913485
     -0.15365     13.37822      4.65418        -0.343757      0.243030      0.152711
 -----------------------------------------------------------------------------------
    total drift:                                0.008029      0.006106     -0.028210


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.54427738 eV

  energy  without entropy=     -189.09976692  energy(sigma->0) =     -189.39610723
 
 d Force = 0.4772955E+00[ 0.250E+00, 0.704E+00]  d Energy = 0.4717510E+00 0.554E-02
 d Force =-0.4573117E+02[-0.491E+02,-0.423E+02]  d Ewald  =-0.4578165E+02 0.505E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0251: real time      0.0251


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -11.64771      0.14718     -1.91454
      0.14718    -13.47132      0.61965
     -1.91454      0.61965     -3.45538
  FORCES: max atom, RMS     0.818636    0.283106
  FORCE total and by dimension    1.550635    0.757812
  Stress total and by dimension   18.363754   13.471317
 Conjugate gradient step on ions:
 trial-energy change:   -0.471751  1 .order   -0.477296   -0.704403   -0.250188
  (g-gl).g = 0.338E+00      g.g   = 0.510E+00  gl.gl    = 0.605E+00
 g(Force)  = 0.510E+00   g(Stress)= 0.000E+00 ortho     = 0.189E-01
 gamma     =   0.55785
 trial     =   1.35188
 opt step  =   2.19713  (harmonic =   2.09652) maximal distance =0.09930455
 next E    =  -189.621136   (d E  =  -0.54861)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0221
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1962: real time      0.1963
     LOOP+:  cpu time     97.9167: real time     98.5756


--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0210
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.0161: real time      2.0213
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0442
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0865: real time      2.0923

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.3299964E+00  (-0.5865999E+01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.8252992 magnetization 

 Broyden mixing:
  rms(total) = 0.50578E+00    rms(broyden)= 0.50571E+00
  rms(prec ) = 0.56358E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12477.29007511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.18950321
  PAW double counting   =     19573.42082456   -19240.58983415
  entropy T*S    EENTRO =        -0.38274744
  eigenvalues    EBANDS =     -2246.45622645
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.21428943 eV

  energy without entropy =     -188.83154200  energy(sigma->0) =     -189.08670696


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0314
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9816: real time      3.0066
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0445
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0518: real time      3.0882

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.5096191E+01  (-0.3606525E+01)
 number of electron     251.9999998 magnetization 
 augmentation part      -26.5568719 magnetization 

 Broyden mixing:
  rms(total) = 0.33209E+01    rms(broyden)= 0.33207E+01
  rms(prec ) = 0.44852E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0769
  0.0769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12472.72399763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.15346394
  PAW double counting   =     19622.96430641   -19289.92400023
  entropy T*S    EENTRO =        -0.29018800
  eigenvalues    EBANDS =     -2256.38433084
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.31048040 eV

  energy without entropy =     -194.02029239  energy(sigma->0) =     -194.21375106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0327
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      3.1216: real time      3.1372
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1929: real time      3.2208

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.1662904E+01  (-0.3137852E+01)
 number of electron     251.9999982 magnetization 
 augmentation part      -26.4882156 magnetization 

 Broyden mixing:
  rms(total) = 0.41183E+01    rms(broyden)= 0.41181E+01
  rms(prec ) = 0.56621E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0560
  0.0827  0.0293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12474.64507460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.19272040
  PAW double counting   =     19625.96944959   -19293.20809354
  entropy T*S    EENTRO =        -0.23993346
  eigenvalues    EBANDS =     -2252.61091076
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.64757642 eV

  energy without entropy =     -192.40764296  energy(sigma->0) =     -192.56759860


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0385: real time      0.0508
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1720: real time      3.2397
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2613: real time      3.3413

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.1735078E+01  (-0.2033184E+01)
 number of electron     251.9999991 magnetization 
 augmentation part      -27.5000977 magnetization 

 Broyden mixing:
  rms(total) = 0.28069E+01    rms(broyden)= 0.28066E+01
  rms(prec ) = 0.37275E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0533
  0.0920  0.0407  0.0273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12475.63980295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.21002022
  PAW double counting   =     19627.31317146   -19294.66588400
  entropy T*S    EENTRO =        -0.31874920
  eigenvalues    EBANDS =     -2249.70552012
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.91249864 eV

  energy without entropy =     -190.59374944  energy(sigma->0) =     -190.80624890


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0386: real time      3.0401
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1103: real time      3.1229

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.8476680E+00  (-0.1426824E+01)
 number of electron     251.9999984 magnetization 
 augmentation part      -28.1123755 magnetization 

 Broyden mixing:
  rms(total) = 0.16586E+01    rms(broyden)= 0.16583E+01
  rms(prec ) = 0.22662E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0675
  0.1556  0.0450  0.0450  0.0242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12477.94669615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.21739192
  PAW double counting   =     19627.91167445   -19295.28680968
  entropy T*S    EENTRO =        -0.35293183
  eigenvalues    EBANDS =     -2246.50172534
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.06483068 eV

  energy without entropy =     -189.71189885  energy(sigma->0) =     -189.94718674


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0292
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8208: real time      2.8265
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8919: real time      2.9061

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.3698595E-01  (-0.9380563E+00)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6335307 magnetization 

 Broyden mixing:
  rms(total) = 0.15187E+01    rms(broyden)= 0.15184E+01
  rms(prec ) = 0.21037E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1085
  0.3788  0.0463  0.0463  0.0493  0.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12479.29848684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22833008
  PAW double counting   =     19628.17655450   -19295.62140167
  entropy T*S    EENTRO =        -0.12611636
  eigenvalues    EBANDS =     -2245.35496229
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10181663 eV

  energy without entropy =     -189.97570027  energy(sigma->0) =     -190.05977784


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0322
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8766: real time      2.8940
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9469: real time      2.9753

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.7011024E+00  (-0.1340597E+01)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.5172843 magnetization 

 Broyden mixing:
  rms(total) = 0.29102E+01    rms(broyden)= 0.29101E+01
  rms(prec ) = 0.39237E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1291
  0.5768  0.0481  0.0481  0.0399  0.0399  0.0221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12480.63284556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.26166511
  PAW double counting   =     19628.79758250   -19296.46985246
  entropy T*S    EENTRO =         0.04112678
  eigenvalues    EBANDS =     -2244.69486139
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80291906 eV

  energy without entropy =     -190.84404584  energy(sigma->0) =     -190.81662799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0285
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8460: real time      2.8477
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9158: real time      2.9258

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.4700135E+00  (-0.1576754E+01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7511050 magnetization 

 Broyden mixing:
  rms(total) = 0.15658E+01    rms(broyden)= 0.15655E+01
  rms(prec ) = 0.20584E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1368
  0.6921  0.0645  0.0495  0.0495  0.0401  0.0401  0.0221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12483.01835896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.30458075
  PAW double counting   =     19630.21611365   -19298.20020983
  entropy T*S    EENTRO =        -0.30104003
  eigenvalues    EBANDS =     -2241.22825706
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.33290552 eV

  energy without entropy =     -190.03186549  energy(sigma->0) =     -190.23255884


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0315: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8445: real time      2.8459
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9266: real time      2.9285

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.4361964E+00  (-0.4940523E+00)
 number of electron     251.9999994 magnetization 
 augmentation part      -29.3491205 magnetization 

 Broyden mixing:
  rms(total) = 0.88581E+00    rms(broyden)= 0.88547E+00
  rms(prec ) = 0.11841E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1408
  0.7082  0.1657  0.0545  0.0545  0.0413  0.0413  0.0222  0.0388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12483.72305552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32769801
  PAW double counting   =     19630.27286839   -19298.39990543
  entropy T*S    EENTRO =        -0.23994660
  eigenvalues    EBANDS =     -2240.02863395
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.89670914 eV

  energy without entropy =     -189.65676254  energy(sigma->0) =     -189.81672694


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0310
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7801: real time      2.7816
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8503: real time      2.8624

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2328284E-01  (-0.1980113E+00)
 number of electron     251.9999985 magnetization 
 augmentation part      -29.0773865 magnetization 

 Broyden mixing:
  rms(total) = 0.99796E+00    rms(broyden)= 0.99777E+00
  rms(prec ) = 0.13594E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1390
  0.6949  0.2467  0.0556  0.0556  0.0543  0.0419  0.0419  0.0222  0.0377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12481.44992306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.29711608
  PAW double counting   =     19626.18353765   -19294.13030666
  entropy T*S    EENTRO =        -0.32062387
  eigenvalues    EBANDS =     -2242.34749239
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.87342630 eV

  energy without entropy =     -189.55280244  energy(sigma->0) =     -189.76655168


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7816: real time      2.7850
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8541: real time      2.8685

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.5223456E-01  (-0.1754118E+00)
 number of electron     251.9999996 magnetization 
 augmentation part      -29.0577188 magnetization 

 Broyden mixing:
  rms(total) = 0.92607E+00    rms(broyden)= 0.92586E+00
  rms(prec ) = 0.12384E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1335
  0.6753  0.2918  0.0735  0.0562  0.0562  0.0426  0.0426  0.0221  0.0411  0.0338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12480.28532711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.27198082
  PAW double counting   =     19622.88457385   -19290.68868900
  entropy T*S    EENTRO =        -0.32427879
  eigenvalues    EBANDS =     -2243.57371747
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.82119174 eV

  energy without entropy =     -189.49691295  energy(sigma->0) =     -189.71309881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9630: real time      2.9660
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0340: real time      3.0477

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.1225286E+00  (-0.7100889E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.9888588 magnetization 

 Broyden mixing:
  rms(total) = 0.61121E+00    rms(broyden)= 0.61103E+00
  rms(prec ) = 0.81629E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1233
  0.6669  0.2779  0.0734  0.0552  0.0552  0.0221  0.0419  0.0419  0.0499  0.0357
  0.0357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12478.64557358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.25367734
  PAW double counting   =     19620.41982134   -19288.10167362
  entropy T*S    EENTRO =        -0.37384395
  eigenvalues    EBANDS =     -2245.14533666
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.69866318 eV

  energy without entropy =     -189.32481923  energy(sigma->0) =     -189.57404853


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8469: real time      2.8477
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9175: real time      2.9296

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.1832122E-01  (-0.3481228E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -29.0630983 magnetization 

 Broyden mixing:
  rms(total) = 0.47650E+00    rms(broyden)= 0.47638E+00
  rms(prec ) = 0.62047E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1774
  0.5997  0.5644  0.5644  0.0763  0.0546  0.0546  0.0416  0.0416  0.0462  0.0374
  0.0221  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12478.29632902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.24914148
  PAW double counting   =     19619.97098329   -19287.63408248
  entropy T*S    EENTRO =        -0.36287807
  eigenvalues    EBANDS =     -2245.50144311
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.68034195 eV

  energy without entropy =     -189.31746389  energy(sigma->0) =     -189.55938260


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8119: real time      2.8139
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0431: real time      0.0431
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8820: real time      2.8957

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.8085716E-01  (-0.7501607E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.6677020 magnetization 

 Broyden mixing:
  rms(total) = 0.95994E+00    rms(broyden)= 0.95984E+00
  rms(prec ) = 0.12689E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1904
  0.7608  0.7608  0.5144  0.0782  0.0547  0.0547  0.0417  0.0417  0.0221  0.0422
  0.0422  0.0357  0.0258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.97575681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.21767906
  PAW double counting   =     19615.55399477   -19282.97781895
  entropy T*S    EENTRO =        -0.39722353
  eigenvalues    EBANDS =     -2247.07633961
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.76119911 eV

  energy without entropy =     -189.36397559  energy(sigma->0) =     -189.62879127


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0330
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9128: real time      2.9140
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9840: real time      2.9964

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.1203526E+00  (-0.6563745E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.6585894 magnetization 

 Broyden mixing:
  rms(total) = 0.35098E+00    rms(broyden)= 0.35080E+00
  rms(prec ) = 0.46534E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2059
  0.8679  0.8679  0.4484  0.2564  0.0789  0.0547  0.0547  0.0417  0.0417  0.0221
  0.0432  0.0432  0.0363  0.0258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12475.76891945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.19425957
  PAW double counting   =     19612.29084204   -19279.54132322
  entropy T*S    EENTRO =        -0.42937601
  eigenvalues    EBANDS =     -2248.28059537
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.64084649 eV

  energy without entropy =     -189.21147048  energy(sigma->0) =     -189.49772115


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7806: real time      2.7822
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8513: real time      2.8625

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.1760151E-01  (-0.4295971E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.6336769 magnetization 

 Broyden mixing:
  rms(total) = 0.39437E+00    rms(broyden)= 0.39424E+00
  rms(prec ) = 0.50676E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2524
  1.1627  1.1627  0.4764  0.4764  0.0797  0.0547  0.0547  0.0650  0.0417  0.0417
  0.0221  0.0430  0.0430  0.0363  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12475.55115148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.18627084
  PAW double counting   =     19609.51378584   -19276.68708692
  entropy T*S    EENTRO =        -0.41490780
  eigenvalues    EBANDS =     -2248.59962443
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.65844800 eV

  energy without entropy =     -189.24354019  energy(sigma->0) =     -189.52014539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9508: real time      2.9691
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0444: real time      0.0453
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0216: real time      3.0525

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1415613E-01  (-0.4628437E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5815724 magnetization 

 Broyden mixing:
  rms(total) = 0.34590E+00    rms(broyden)= 0.34580E+00
  rms(prec ) = 0.46149E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2988
  1.4138  1.4138  0.5338  0.5338  0.3795  0.0794  0.0547  0.0547  0.0637  0.0417
  0.0417  0.0221  0.0428  0.0428  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12475.18146985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17366943
  PAW double counting   =     19602.90351573   -19269.93438093
  entropy T*S    EENTRO =        -0.40572251
  eigenvalues    EBANDS =     -2249.09416968
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.64429186 eV

  energy without entropy =     -189.23856935  energy(sigma->0) =     -189.50905102


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0324
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.7360: real time      2.7714
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8059: real time      2.8537

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1474520E-02  (-0.1276636E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5653940 magnetization 

 Broyden mixing:
  rms(total) = 0.32616E+00    rms(broyden)= 0.32613E+00
  rms(prec ) = 0.43335E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3577
  1.6378  1.6378  0.6690  0.6690  0.4810  0.4810  0.0794  0.0547  0.0547  0.0636
  0.0417  0.0417  0.0221  0.0429  0.0429  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12475.16777176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17587330
  PAW double counting   =     19597.62719193   -19264.60840846
  entropy T*S    EENTRO =        -0.42267544
  eigenvalues    EBANDS =     -2249.14129286
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.64281734 eV

  energy without entropy =     -189.22014190  energy(sigma->0) =     -189.50192553


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0307: real time      0.0311
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9804: real time      2.9990
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0617: real time      3.0806

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.4873406E-02  (-0.4521577E-02)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5731826 magnetization 

 Broyden mixing:
  rms(total) = 0.29961E+00    rms(broyden)= 0.29959E+00
  rms(prec ) = 0.40479E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4374
  2.6616  1.4671  0.7960  0.7960  0.5902  0.5902  0.4671  0.0794  0.0547  0.0547
  0.0636  0.0417  0.0417  0.0221  0.0429  0.0429  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12475.22119996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.18419614
  PAW double counting   =     19593.42456157   -19260.36943291
  entropy T*S    EENTRO =        -0.42442895
  eigenvalues    EBANDS =     -2249.12590577
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.63794393 eV

  energy without entropy =     -189.21351498  energy(sigma->0) =     -189.49646762


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0316
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.7991: real time      2.8291
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0441
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8697: real time      2.9116

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.7176221E-02  (-0.5933568E-02)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.6430728 magnetization 

 Broyden mixing:
  rms(total) = 0.24868E+00    rms(broyden)= 0.24866E+00
  rms(prec ) = 0.32906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5138
  3.8470  1.2419  0.9195  0.9195  0.6799  0.6799  0.4848  0.4848  0.0794  0.0547
  0.0547  0.0636  0.0417  0.0417  0.0221  0.0429  0.0429  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12475.97752309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.20883538
  PAW double counting   =     19586.35233049   -19253.31829691
  entropy T*S    EENTRO =        -0.42180753
  eigenvalues    EBANDS =     -2248.36857201
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.63076771 eV

  energy without entropy =     -189.20896019  energy(sigma->0) =     -189.49016521


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0321
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.6563: real time      2.6921
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7261: real time      2.7738

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.7362349E-02  (-0.4570912E-02)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7176822 magnetization 

 Broyden mixing:
  rms(total) = 0.15100E+00    rms(broyden)= 0.15097E+00
  rms(prec ) = 0.20216E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5492
  4.2090  1.1487  1.0658  1.0658  0.7098  0.7098  0.5277  0.5277  0.5132  0.0794
  0.0547  0.0547  0.0636  0.0417  0.0417  0.0221  0.0429  0.0429  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.81575876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22928007
  PAW double counting   =     19582.78664183   -19249.79224143
  entropy T*S    EENTRO =        -0.41924658
  eigenvalues    EBANDS =     -2247.50634645
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.62340537 eV

  energy without entropy =     -189.20415878  energy(sigma->0) =     -189.48365650


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0303
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9542: real time      2.9667
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0443: real time      0.0450
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0249: real time      3.0485

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.2659650E-02  (-0.1495550E-02)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7180734 magnetization 

 Broyden mixing:
  rms(total) = 0.96180E-01    rms(broyden)= 0.96161E-01
  rms(prec ) = 0.12632E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5769
  4.3616  1.2317  1.2317  1.0633  0.7405  0.7405  0.6562  0.6562  0.4636  0.4636
  0.0794  0.0547  0.0547  0.0636  0.0417  0.0417  0.0221  0.0429  0.0429  0.0362
  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.84324933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23115499
  PAW double counting   =     19581.10367493   -19248.10508030
  entropy T*S    EENTRO =        -0.42169681
  eigenvalues    EBANDS =     -2247.47981515
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.62074571 eV

  energy without entropy =     -189.19904890  energy(sigma->0) =     -189.48018011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0302: real time      0.0309
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.8198: real time      2.8398
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8999: real time      2.9206

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.7660077E-03  (-0.6844175E-03)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7237718 magnetization 

 Broyden mixing:
  rms(total) = 0.71074E-01    rms(broyden)= 0.71062E-01
  rms(prec ) = 0.93544E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5995
  4.4362  1.4442  1.4442  0.9965  0.7723  0.7723  0.7114  0.7114  0.4875  0.4875
  0.4189  0.0794  0.0547  0.0547  0.0636  0.0417  0.0417  0.0221  0.0429  0.0429
  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.89147307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23150048
  PAW double counting   =     19580.35992710   -19247.36536965
  entropy T*S    EENTRO =        -0.42462484
  eigenvalues    EBANDS =     -2247.42420569
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.61997971 eV

  energy without entropy =     -189.19535486  energy(sigma->0) =     -189.47843809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0310
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8789: real time      2.9328
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9497: real time      3.0146

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.6178979E-03  (-0.5453207E-03)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7302302 magnetization 

 Broyden mixing:
  rms(total) = 0.34329E-01    rms(broyden)= 0.34309E-01
  rms(prec ) = 0.44573E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6336
  4.4934  1.7551  1.7551  0.9656  0.8380  0.8380  0.7573  0.7573  0.5549  0.5009
  0.5009  0.3509  0.0794  0.0547  0.0547  0.0636  0.0417  0.0417  0.0221  0.0429
  0.0429  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.87424225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23118742
  PAW double counting   =     19580.23912899   -19247.25384412
  entropy T*S    EENTRO =        -0.42368916
  eigenvalues    EBANDS =     -2247.43216864
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.61936181 eV

  energy without entropy =     -189.19567265  energy(sigma->0) =     -189.47813209


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4737: real time      2.4873
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.5435: real time      2.5688

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.5797395E-04  (-0.2782783E-03)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7283604 magnetization 

 Broyden mixing:
  rms(total) = 0.20097E-01    rms(broyden)= 0.20076E-01
  rms(prec ) = 0.25440E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  4.6347  2.1069  2.1069  0.9933  0.9538  0.9538  0.7414  0.7414  0.6613  0.6613
  0.4832  0.4832  0.3340  0.0794  0.0547  0.0547  0.0636  0.0417  0.0417  0.0221
  0.0429  0.0429  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.83373440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22893742
  PAW double counting   =     19580.18848468   -19247.20758299
  entropy T*S    EENTRO =        -0.42689649
  eigenvalues    EBANDS =     -2247.46277802
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.61930384 eV

  energy without entropy =     -189.19240734  energy(sigma->0) =     -189.47700500


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0331
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0224: real time      2.0232
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0948: real time      2.1079

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.5397967E-05  (-0.1443746E-03)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7331922 magnetization 

 Broyden mixing:
  rms(total) = 0.17523E-01    rms(broyden)= 0.17508E-01
  rms(prec ) = 0.23239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7132
  4.7167  2.3624  2.3624  1.0240  1.0240  0.9554  0.7477  0.7477  0.7720  0.7720
  0.5474  0.4862  0.4862  0.3199  0.0794  0.0547  0.0547  0.0636  0.0417  0.0417
  0.0221  0.0429  0.0429  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.81393595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22693001
  PAW double counting   =     19580.16532276   -19247.18285989
  entropy T*S    EENTRO =        -0.42407976
  eigenvalues    EBANDS =     -2247.48495235
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.61930923 eV

  energy without entropy =     -189.19522948  energy(sigma->0) =     -189.47794931


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9803: real time      1.9815
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0436
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0507: real time      2.0633

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.2493828E-04  (-0.7136610E-04)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7287577 magnetization 

 Broyden mixing:
  rms(total) = 0.12658E-01    rms(broyden)= 0.12645E-01
  rms(prec ) = 0.16085E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  4.8040  2.5808  2.5808  1.1115  1.1115  1.0407  0.8505  0.8505  0.7506  0.7506
  0.5991  0.5991  0.4837  0.4837  0.3162  0.0794  0.0547  0.0547  0.0636  0.0417
  0.0417  0.0221  0.0429  0.0429  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.76532889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22446449
  PAW double counting   =     19580.13424018   -19247.14842062
  entropy T*S    EENTRO =        -0.42648751
  eigenvalues    EBANDS =     -2247.53201790
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.61928429 eV

  energy without entropy =     -189.19279679  energy(sigma->0) =     -189.47712179


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0338
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.8163: real time      1.8168
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0603: real time      0.0622
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9047: real time      1.9193

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2654248E-04  (-0.3886049E-04)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7292010 magnetization 

 Broyden mixing:
  rms(total) = 0.78648E-02    rms(broyden)= 0.78504E-02
  rms(prec ) = 0.10188E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7525
  4.7947  2.6677  2.6677  1.1331  1.1331  1.0950  0.8682  0.8682  0.7497  0.7497
  0.6350  0.6350  0.5319  0.4842  0.4842  0.3154  0.0794  0.0547  0.0547  0.0636
  0.0417  0.0417  0.0221  0.0429  0.0429  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.74838434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22315023
  PAW double counting   =     19580.22651359   -19247.23974707
  entropy T*S    EENTRO =        -0.42588979
  eigenvalues    EBANDS =     -2247.54916633
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.61925775 eV

  energy without entropy =     -189.19336796  energy(sigma->0) =     -189.47729449


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7011: real time      1.7241
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7728: real time      1.8071

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1667135E-04  (-0.1420203E-04)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7307862 magnetization 

 Broyden mixing:
  rms(total) = 0.79060E-02    rms(broyden)= 0.78976E-02
  rms(prec ) = 0.99469E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  4.5920  2.8755  2.8755  1.3022  1.3022  1.2070  0.9241  0.9241  0.7465  0.7465
  0.7050  0.7050  0.5552  0.4961  0.4961  0.4710  0.3143  0.0794  0.0547  0.0547
  0.0636  0.0417  0.0417  0.0221  0.0429  0.0429  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.76297150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22325010
  PAW double counting   =     19580.30982988   -19247.32429302
  entropy T*S    EENTRO =        -0.42612094
  eigenvalues    EBANDS =     -2247.53320156
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.61924108 eV

  energy without entropy =     -189.19312014  energy(sigma->0) =     -189.47720077


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6754: real time      1.6763
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7469: real time      1.7588

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1514066E-04  (-0.5531322E-05)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7325195 magnetization 

 Broyden mixing:
  rms(total) = 0.76885E-02    rms(broyden)= 0.76813E-02
  rms(prec ) = 0.10220E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  4.6078  3.0895  3.0895  1.4315  1.4315  1.1316  0.9760  0.9760  0.7467  0.7467
  0.7345  0.7345  0.5875  0.5875  0.4835  0.4835  0.4018  0.3135  0.0794  0.0547
  0.0547  0.0636  0.0417  0.0417  0.0221  0.0429  0.0429  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.77481270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22329648
  PAW double counting   =     19580.45201002   -19247.46646466
  entropy T*S    EENTRO =        -0.42539486
  eigenvalues    EBANDS =     -2247.52212617
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.61922594 eV

  energy without entropy =     -189.19383108  energy(sigma->0) =     -189.47742765


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6454: real time      1.6466
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7148: real time      1.7272

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1665900E-04  (-0.1273527E-05)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7322956 magnetization 

 Broyden mixing:
  rms(total) = 0.47445E-02    rms(broyden)= 0.47370E-02
  rms(prec ) = 0.58891E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8237
  4.6755  3.2904  3.2904  1.4924  1.4924  1.2246  1.0599  1.0599  0.7492  0.7492
  0.7875  0.7875  0.6311  0.6311  0.6023  0.4850  0.4850  0.3993  0.3132  0.0794
  0.0547  0.0547  0.0636  0.0417  0.0417  0.0221  0.0429  0.0429  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.78488743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22348896
  PAW double counting   =     19580.52759378   -19247.54209605
  entropy T*S    EENTRO =        -0.42616922
  eigenvalues    EBANDS =     -2247.51140527
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.61920928 eV

  energy without entropy =     -189.19304006  energy(sigma->0) =     -189.47715288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6225: real time      1.6230
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6948: real time      1.7060

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1239850E-04  ( 0.2886029E-05)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7326781 magnetization 

 Broyden mixing:
  rms(total) = 0.39918E-02    rms(broyden)= 0.39864E-02
  rms(prec ) = 0.52457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8516
  4.2101  3.7282  3.7282  1.5871  1.5871  1.4396  1.0981  1.0981  0.8660  0.8660
  0.7492  0.7492  0.6803  0.6803  0.5834  0.5834  0.4837  0.4837  0.3796  0.3130
  0.0794  0.0547  0.0547  0.0636  0.0417  0.0417  0.0221  0.0429  0.0429  0.0362
  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.79072962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22351824
  PAW double counting   =     19580.57551163   -19247.58836990
  entropy T*S    EENTRO =        -0.42574752
  eigenvalues    EBANDS =     -2247.50764568
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.61919688 eV

  energy without entropy =     -189.19344936  energy(sigma->0) =     -189.47728104


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0310: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6226: real time      1.6237
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0431: real time      0.0431
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7038: real time      1.7053

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1117924E-04  ( 0.4562819E-05)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7325781 magnetization 

 Broyden mixing:
  rms(total) = 0.30947E-02    rms(broyden)= 0.30896E-02
  rms(prec ) = 0.38079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8917
  4.6648  3.9877  3.9877  1.6414  1.6414  1.4103  1.1788  1.1788  0.9454  0.9454
  0.7485  0.7485  0.7309  0.7309  0.6259  0.6259  0.5818  0.4839  0.4839  0.3755
  0.3129  0.0794  0.0547  0.0547  0.0636  0.0417  0.0417  0.0221  0.0429  0.0429
  0.0362  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.79856135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22367585
  PAW double counting   =     19580.64236367   -19247.65478802
  entropy T*S    EENTRO =        -0.42607925
  eigenvalues    EBANDS =     -2247.50006255
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.61918570 eV

  energy without entropy =     -189.19310645  energy(sigma->0) =     -189.47715929


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0302
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6230: real time      1.6238
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6485: real time      1.6595

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.9495012E-05  ( 0.5619988E-05)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7325781 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4340.27862526
  -Hartree energ DENC   =    -12476.80632742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22383682
  PAW double counting   =     19580.65105008   -19247.66229804
  entropy T*S    EENTRO =        -0.42576002
  eigenvalues    EBANDS =     -2247.49394358
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.61917621 eV

  energy without entropy =     -189.19341619  energy(sigma->0) =     -189.47725620


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8656       2 -81.8543       3 -81.8107       4 -81.8705       5 -81.8755
       6 -81.8285       7 -81.7704       8 -81.7866       9 -81.8588      10 -81.7755
      11 -81.7880      12 -81.8520      13 -88.3118      14 -88.3772      15 -89.8123
      16 -88.2832      17 -88.3603      18 -89.8169      19 -88.3842      20 -88.4402
      21 -89.4838      22 -88.4123      23 -88.5062      24 -89.4866      25 -89.1146
      26 -88.9305      27 -88.8260      28 -89.0424      29 -88.9207      30 -88.8317
 
 
 
 E-fermi :   2.5813     XC(G=0):  -6.7723     alpha+bet : -7.7536

 Fermi energy:         2.5812769445

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6287      2.00000
      2     -32.5945      2.00000
      3     -32.5345      2.00000
      4     -32.5299      2.00000
      5     -32.5192      2.00000
      6     -32.4952      2.00000
      7     -32.4774      2.00000
      8     -32.4421      2.00000
      9     -32.2000      2.00000
     10     -32.1734      2.00000
     11     -32.0477      2.00000
     12     -32.0114      2.00000
     13     -16.1762      2.00000
     14     -16.0963      2.00000
     15     -15.9144      2.00000
     16     -15.8232      2.00000
     17     -15.7657      2.00000
     18     -15.7430      2.00000
     19     -15.7387      2.00000
     20     -15.7340      2.00000
     21     -15.6034      2.00000
     22     -15.5865      2.00000
     23     -15.5624      2.00000
     24     -15.5165      2.00000
     25     -15.4667      2.00000
     26     -15.4583      2.00000
     27     -15.4503      2.00000
     28     -15.4392      2.00000
     29     -15.4210      2.00000
     30     -15.3724      2.00000
     31     -15.3579      2.00000
     32     -15.3362      2.00000
     33     -15.3296      2.00000
     34     -15.3230      2.00000
     35     -15.3050      2.00000
     36     -15.2500      2.00000
     37     -15.2084      2.00000
     38     -15.1747      2.00000
     39     -15.1627      2.00000
     40     -15.1507      2.00000
     41     -15.1393      2.00000
     42     -15.0738      2.00000
     43     -15.0595      2.00000
     44     -14.9911      2.00000
     45     -14.8482      2.00000
     46     -14.8376      2.00000
     47     -14.7957      2.00000
     48     -14.6522      2.00000
     49     -10.6086      2.00000
     50     -10.4980      2.00000
     51     -10.1825      2.00000
     52     -10.1616      2.00000
     53      -9.9395      2.00000
     54      -9.7719      2.00000
     55      -9.6813      2.00000
     56      -9.6277      2.00000
     57      -9.6085      2.00000
     58      -9.3794      2.00000
     59      -9.3542      2.00000
     60      -9.2600      2.00000
     61      -9.0884      2.00000
     62      -9.0159      2.00000
     63      -8.9624      2.00000
     64      -8.8582      2.00000
     65      -8.7440      2.00000
     66      -8.6553      2.00000
     67      -2.5776      2.00000
     68      -2.4462      2.00000
     69      -2.2905      2.00000
     70      -2.2514      2.00000
     71      -1.9658      2.00000
     72      -1.8844      2.00000
     73      -1.7488      2.00000
     74      -1.6602      2.00000
     75      -1.6372      2.00000
     76      -1.5877      2.00000
     77      -1.4699      2.00000
     78      -1.4229      2.00000
     79      -1.2381      2.00000
     80      -1.1873      2.00000
     81      -1.1529      2.00000
     82      -1.0873      2.00000
     83      -1.0428      2.00000
     84      -0.8817      2.00000
     85      -0.8174      2.00000
     86      -0.7982      2.00000
     87      -0.7125      2.00000
     88      -0.6347      2.00000
     89      -0.6050      2.00000
     90      -0.5491      2.00000
     91      -0.5325      2.00000
     92      -0.4920      2.00000
     93      -0.4136      2.00000
     94      -0.4095      2.00000
     95      -0.2971      2.00000
     96      -0.2355      2.00000
     97      -0.2161      2.00000
     98      -0.1646      2.00000
     99      -0.0932      2.00000
    100      -0.0608      2.00000
    101       0.0043      2.00000
    102       0.0686      2.00000
    103       0.1020      2.00000
    104       0.1309      2.00000
    105       0.2815      2.00000
    106       0.3292      2.00000
    107       0.3548      2.00000
    108       0.3730      2.00000
    109       0.3926      2.00000
    110       0.4548      2.00000
    111       0.4992      2.00000
    112       0.5956      2.00000
    113       0.6537      2.00000
    114       0.6831      2.00000
    115       0.7756      2.00000
    116       0.8620      2.00000
    117       1.0906      2.00000
    118       1.1289      2.00000
    119       1.3576      2.00000
    120       1.4491      2.00000
    121       2.0055      2.00036
    122       2.5196      1.49525
    123       2.5287      1.42824
    124       2.5483      1.27471
    125       2.5831      0.98442
    126       2.6206      0.67413
    127       2.6385      0.53700
    128       2.6440      0.49674
    129       2.6492      0.46051
    130       2.6558      0.41531
    131       2.6676      0.33969
    132       2.6698      0.32623
    133       2.6800      0.26700
    134       2.6836      0.24722
    135       2.6937      0.19519
    136       2.6970      0.17980
    137       2.6978      0.17598
    138       2.7024      0.15480
    139       2.7116      0.11631
    140       2.7161      0.09897
    141       2.7193      0.08722
    142       2.7281      0.05743
    143       2.7300      0.05174
    144       2.7410      0.02055
    145       2.7465      0.00705
    146       2.7482      0.00327
    147       2.7549     -0.01105
    148       2.7610     -0.02235
    149       2.7625     -0.02490
    150       2.7655     -0.02971
    151       2.7699     -0.03632
    152       2.7724     -0.03972

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6239      2.00000
      2     -32.5994      2.00000
      3     -32.5345      2.00000
      4     -32.5299      2.00000
      5     -32.5134      2.00000
      6     -32.4955      2.00000
      7     -32.4832      2.00000
      8     -32.4422      2.00000
      9     -32.2001      2.00000
     10     -32.1735      2.00000
     11     -32.0432      2.00000
     12     -32.0161      2.00000
     13     -16.1548      2.00000
     14     -16.0845      2.00000
     15     -15.9145      2.00000
     16     -15.8465      2.00000
     17     -15.7633      2.00000
     18     -15.7282      2.00000
     19     -15.7162      2.00000
     20     -15.6990      2.00000
     21     -15.5785      2.00000
     22     -15.5730      2.00000
     23     -15.5566      2.00000
     24     -15.5412      2.00000
     25     -15.4912      2.00000
     26     -15.4577      2.00000
     27     -15.4555      2.00000
     28     -15.4457      2.00000
     29     -15.4229      2.00000
     30     -15.3787      2.00000
     31     -15.3599      2.00000
     32     -15.3429      2.00000
     33     -15.3375      2.00000
     34     -15.3298      2.00000
     35     -15.3118      2.00000
     36     -15.2325      2.00000
     37     -15.2237      2.00000
     38     -15.1980      2.00000
     39     -15.1498      2.00000
     40     -15.1375      2.00000
     41     -15.1117      2.00000
     42     -15.0847      2.00000
     43     -15.0686      2.00000
     44     -14.9806      2.00000
     45     -14.8774      2.00000
     46     -14.8591      2.00000
     47     -14.7905      2.00000
     48     -14.6947      2.00000
     49     -10.5560      2.00000
     50     -10.4844      2.00000
     51     -10.1721      2.00000
     52     -10.1532      2.00000
     53      -9.9094      2.00000
     54      -9.7745      2.00000
     55      -9.6828      2.00000
     56      -9.6394      2.00000
     57      -9.5888      2.00000
     58      -9.4192      2.00000
     59      -9.3202      2.00000
     60      -9.2155      2.00000
     61      -9.0953      2.00000
     62      -9.0447      2.00000
     63      -8.9561      2.00000
     64      -8.8694      2.00000
     65      -8.7813      2.00000
     66      -8.6980      2.00000
     67      -2.6163      2.00000
     68      -2.4943      2.00000
     69      -2.2200      2.00000
     70      -2.2034      2.00000
     71      -1.9487      2.00000
     72      -1.9257      2.00000
     73      -1.7847      2.00000
     74      -1.6682      2.00000
     75      -1.6596      2.00000
     76      -1.5985      2.00000
     77      -1.5036      2.00000
     78      -1.4058      2.00000
     79      -1.3091      2.00000
     80      -1.2450      2.00000
     81      -1.1899      2.00000
     82      -1.1423      2.00000
     83      -1.0685      2.00000
     84      -0.9081      2.00000
     85      -0.8496      2.00000
     86      -0.8153      2.00000
     87      -0.7439      2.00000
     88      -0.6462      2.00000
     89      -0.6044      2.00000
     90      -0.5949      2.00000
     91      -0.5012      2.00000
     92      -0.4891      2.00000
     93      -0.4217      2.00000
     94      -0.3840      2.00000
     95      -0.3210      2.00000
     96      -0.2855      2.00000
     97      -0.2065      2.00000
     98      -0.1878      2.00000
     99      -0.0707      2.00000
    100       0.0180      2.00000
    101       0.0489      2.00000
    102       0.0790      2.00000
    103       0.1260      2.00000
    104       0.1606      2.00000
    105       0.2711      2.00000
    106       0.3099      2.00000
    107       0.3250      2.00000
    108       0.3726      2.00000
    109       0.4705      2.00000
    110       0.5028      2.00000
    111       0.5354      2.00000
    112       0.5794      2.00000
    113       0.7272      2.00000
    114       0.7749      2.00000
    115       0.8267      2.00000
    116       0.9207      2.00000
    117       1.1177      2.00000
    118       1.1333      2.00000
    119       1.3026      2.00000
    120       1.3966      2.00000
    121       2.1895      2.01823
    122       2.4966      1.65045
    123       2.5172      1.51235
    124       2.5881      0.94258
    125       2.5929      0.90143
    126       2.6225      0.65953
    127       2.6307      0.59538
    128       2.6462      0.48144
    129       2.6522      0.43968
    130       2.6594      0.39172
    131       2.6632      0.36718
    132       2.6724      0.31027
    133       2.6757      0.29103
    134       2.6895      0.21653
    135       2.6916      0.20553
    136       2.7001      0.16508
    137       2.7032      0.15140
    138       2.7053      0.14252
    139       2.7075      0.13304
    140       2.7121      0.11448
    141       2.7140      0.10693
    142       2.7182      0.09137
    143       2.7328      0.04328
    144       2.7375      0.02981
    145       2.7386      0.02698
    146       2.7469      0.00625
    147       2.7516     -0.00419
    148       2.7555     -0.01221
    149       2.7631     -0.02593
    150       2.7647     -0.02844
    151       2.7682     -0.03384
    152       2.7750     -0.04310

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6146      2.00000
      2     -32.6087      2.00000
      3     -32.5345      2.00000
      4     -32.5298      2.00000
      5     -32.5009      2.00000
      6     -32.4995      2.00000
      7     -32.4916      2.00000
      8     -32.4421      2.00000
      9     -32.2002      2.00000
     10     -32.1736      2.00000
     11     -32.0359      2.00000
     12     -32.0234      2.00000
     13     -16.1124      2.00000
     14     -16.1014      2.00000
     15     -15.8892      2.00000
     16     -15.8820      2.00000
     17     -15.7446      2.00000
     18     -15.7429      2.00000
     19     -15.6369      2.00000
     20     -15.6290      2.00000
     21     -15.6197      2.00000
     22     -15.6179      2.00000
     23     -15.5382      2.00000
     24     -15.5352      2.00000
     25     -15.4773      2.00000
     26     -15.4717      2.00000
     27     -15.4706      2.00000
     28     -15.4646      2.00000
     29     -15.4018      2.00000
     30     -15.3964      2.00000
     31     -15.3644      2.00000
     32     -15.3567      2.00000
     33     -15.3408      2.00000
     34     -15.3284      2.00000
     35     -15.3139      2.00000
     36     -15.3049      2.00000
     37     -15.2156      2.00000
     38     -15.1946      2.00000
     39     -15.1240      2.00000
     40     -15.1150      2.00000
     41     -15.0993      2.00000
     42     -15.0953      2.00000
     43     -15.0142      2.00000
     44     -14.9983      2.00000
     45     -14.9189      2.00000
     46     -14.9014      2.00000
     47     -14.7659      2.00000
     48     -14.7498      2.00000
     49     -10.4958      2.00000
     50     -10.4810      2.00000
     51     -10.1583      2.00000
     52     -10.1469      2.00000
     53      -9.8504      2.00000
     54      -9.7861      2.00000
     55      -9.6832      2.00000
     56      -9.6689      2.00000
     57      -9.5153      2.00000
     58      -9.4978      2.00000
     59      -9.2699      2.00000
     60      -9.2408      2.00000
     61      -9.0857      2.00000
     62      -9.0459      2.00000
     63      -8.9371      2.00000
     64      -8.9023      2.00000
     65      -8.7894      2.00000
     66      -8.7683      2.00000
     67      -2.6045      2.00000
     68      -2.5898      2.00000
     69      -2.1061      2.00000
     70      -2.0869      2.00000
     71      -2.0321      2.00000
     72      -2.0068      2.00000
     73      -1.7529      2.00000
     74      -1.7246      2.00000
     75      -1.6755      2.00000
     76      -1.6626      2.00000
     77      -1.4653      2.00000
     78      -1.4286      2.00000
     79      -1.3762      2.00000
     80      -1.3046      2.00000
     81      -1.2445      2.00000
     82      -1.2314      2.00000
     83      -0.9426      2.00000
     84      -0.9097      2.00000
     85      -0.8653      2.00000
     86      -0.8429      2.00000
     87      -0.7741      2.00000
     88      -0.7262      2.00000
     89      -0.6782      2.00000
     90      -0.6564      2.00000
     91      -0.5111      2.00000
     92      -0.4880      2.00000
     93      -0.4218      2.00000
     94      -0.4101      2.00000
     95      -0.2868      2.00000
     96      -0.2714      2.00000
     97      -0.0887      2.00000
     98      -0.0717      2.00000
     99      -0.0411      2.00000
    100       0.0093      2.00000
    101       0.0198      2.00000
    102       0.0507      2.00000
    103       0.1483      2.00000
    104       0.1687      2.00000
    105       0.2594      2.00000
    106       0.2899      2.00000
    107       0.3744      2.00000
    108       0.4117      2.00000
    109       0.4902      2.00000
    110       0.5189      2.00000
    111       0.5760      2.00000
    112       0.5841      2.00000
    113       0.7775      2.00000
    114       0.7942      2.00000
    115       0.8926      2.00000
    116       0.9255      2.00000
    117       1.1119      2.00000
    118       1.1402      2.00000
    119       1.3288      2.00000
    120       1.3683      2.00000
    121       2.4325      1.94842
    122       2.4368      1.93478
    123       2.5538      1.23028
    124       2.5587      1.18963
    125       2.5876      0.94666
    126       2.5946      0.88782
    127       2.6348      0.56443
    128       2.6416      0.51467
    129       2.6548      0.42216
    130       2.6556      0.41626
    131       2.6614      0.37834
    132       2.6629      0.36871
    133       2.6874      0.22689
    134       2.6898      0.21490
    135       2.6934      0.19693
    136       2.6970      0.17977
    137       2.6986      0.17220
    138       2.6996      0.16779
    139       2.7116      0.11622
    140       2.7137      0.10816
    141       2.7201      0.08453
    142       2.7252      0.06700
    143       2.7292      0.05399
    144       2.7330      0.04249
    145       2.7423      0.01734
    146       2.7452      0.01011
    147       2.7507     -0.00226
    148       2.7546     -0.01042
    149       2.7591     -0.01901
    150       2.7633     -0.02620
    151       2.7696     -0.03595
    152       2.7720     -0.03923

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6287      2.00000
      2     -32.5946      2.00000
      3     -32.5345      2.00000
      4     -32.5299      2.00000
      5     -32.5191      2.00000
      6     -32.4952      2.00000
      7     -32.4774      2.00000
      8     -32.4421      2.00000
      9     -32.2000      2.00000
     10     -32.1734      2.00000
     11     -32.0477      2.00000
     12     -32.0114      2.00000
     13     -16.1763      2.00000
     14     -16.0960      2.00000
     15     -15.9146      2.00000
     16     -15.8251      2.00000
     17     -15.7644      2.00000
     18     -15.7431      2.00000
     19     -15.7328      2.00000
     20     -15.7262      2.00000
     21     -15.6089      2.00000
     22     -15.5826      2.00000
     23     -15.5773      2.00000
     24     -15.5379      2.00000
     25     -15.4809      2.00000
     26     -15.4578      2.00000
     27     -15.4390      2.00000
     28     -15.4119      2.00000
     29     -15.3947      2.00000
     30     -15.3740      2.00000
     31     -15.3660      2.00000
     32     -15.3588      2.00000
     33     -15.3317      2.00000
     34     -15.3224      2.00000
     35     -15.3059      2.00000
     36     -15.2627      2.00000
     37     -15.1953      2.00000
     38     -15.1823      2.00000
     39     -15.1581      2.00000
     40     -15.1404      2.00000
     41     -15.1277      2.00000
     42     -15.0737      2.00000
     43     -15.0597      2.00000
     44     -14.9942      2.00000
     45     -14.8496      2.00000
     46     -14.8406      2.00000
     47     -14.7993      2.00000
     48     -14.6523      2.00000
     49     -10.5868      2.00000
     50     -10.5160      2.00000
     51     -10.1802      2.00000
     52     -10.1684      2.00000
     53      -9.9541      2.00000
     54      -9.7647      2.00000
     55      -9.6912      2.00000
     56      -9.6182      2.00000
     57      -9.6024      2.00000
     58      -9.4059      2.00000
     59      -9.3012      2.00000
     60      -9.2673      2.00000
     61      -9.0883      2.00000
     62      -9.0291      2.00000
     63      -8.9709      2.00000
     64      -8.8525      2.00000
     65      -8.7429      2.00000
     66      -8.6571      2.00000
     67      -2.5748      2.00000
     68      -2.4509      2.00000
     69      -2.2834      2.00000
     70      -2.2502      2.00000
     71      -1.9954      2.00000
     72      -1.8652      2.00000
     73      -1.7602      2.00000
     74      -1.6430      2.00000
     75      -1.6184      2.00000
     76      -1.5378      2.00000
     77      -1.4814      2.00000
     78      -1.3839      2.00000
     79      -1.2836      2.00000
     80      -1.2473      2.00000
     81      -1.1414      2.00000
     82      -1.0752      2.00000
     83      -1.0408      2.00000
     84      -0.8915      2.00000
     85      -0.8509      2.00000
     86      -0.8206      2.00000
     87      -0.7465      2.00000
     88      -0.6961      2.00000
     89      -0.6224      2.00000
     90      -0.6119      2.00000
     91      -0.5054      2.00000
     92      -0.4729      2.00000
     93      -0.3789      2.00000
     94      -0.2789      2.00000
     95      -0.2752      2.00000
     96      -0.2466      2.00000
     97      -0.1650      2.00000
     98      -0.1467      2.00000
     99      -0.0730      2.00000
    100      -0.0589      2.00000
    101      -0.0469      2.00000
    102       0.0143      2.00000
    103       0.1199      2.00000
    104       0.2303      2.00000
    105       0.2667      2.00000
    106       0.2969      2.00000
    107       0.3534      2.00000
    108       0.3654      2.00000
    109       0.3864      2.00000
    110       0.4458      2.00000
    111       0.4779      2.00000
    112       0.5725      2.00000
    113       0.6331      2.00000
    114       0.6992      2.00000
    115       0.8159      2.00000
    116       0.8934      2.00000
    117       1.0506      2.00000
    118       1.1150      2.00000
    119       1.3635      2.00000
    120       1.4323      2.00000
    121       2.0178      2.00050
    122       2.5304      1.41579
    123       2.5318      1.40473
    124       2.5366      1.36745
    125       2.5811      1.00131
    126       2.6252      0.63817
    127       2.6409      0.51930
    128       2.6468      0.47729
    129       2.6500      0.45446
    130       2.6527      0.43627
    131       2.6656      0.35157
    132       2.6745      0.29832
    133       2.6759      0.28980
    134       2.6868      0.23029
    135       2.6906      0.21072
    136       2.6964      0.18261
    137       2.7005      0.16351
    138       2.7069      0.13542
    139       2.7084      0.12919
    140       2.7100      0.12257
    141       2.7163      0.09817
    142       2.7211      0.08087
    143       2.7297      0.05251
    144       2.7408      0.02119
    145       2.7463      0.00751
    146       2.7500     -0.00078
    147       2.7533     -0.00781
    148       2.7584     -0.01759
    149       2.7687     -0.03460
    150       2.7709     -0.03777
    151       2.7714     -0.03846
    152       2.7772     -0.04572

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6239      2.00000
      2     -32.5994      2.00000
      3     -32.5345      2.00000
      4     -32.5299      2.00000
      5     -32.5134      2.00000
      6     -32.4955      2.00000
      7     -32.4831      2.00000
      8     -32.4421      2.00000
      9     -32.2001      2.00000
     10     -32.1735      2.00000
     11     -32.0432      2.00000
     12     -32.0161      2.00000
     13     -16.1548      2.00000
     14     -16.0841      2.00000
     15     -15.9149      2.00000
     16     -15.8476      2.00000
     17     -15.7605      2.00000
     18     -15.7302      2.00000
     19     -15.7118      2.00000
     20     -15.6931      2.00000
     21     -15.5817      2.00000
     22     -15.5701      2.00000
     23     -15.5571      2.00000
     24     -15.5421      2.00000
     25     -15.5215      2.00000
     26     -15.4716      2.00000
     27     -15.4659      2.00000
     28     -15.4111      2.00000
     29     -15.3991      2.00000
     30     -15.3829      2.00000
     31     -15.3610      2.00000
     32     -15.3590      2.00000
     33     -15.3376      2.00000
     34     -15.3302      2.00000
     35     -15.3125      2.00000
     36     -15.2304      2.00000
     37     -15.2209      2.00000
     38     -15.1922      2.00000
     39     -15.1491      2.00000
     40     -15.1330      2.00000
     41     -15.1093      2.00000
     42     -15.0828      2.00000
     43     -15.0695      2.00000
     44     -14.9831      2.00000
     45     -14.8792      2.00000
     46     -14.8610      2.00000
     47     -14.7932      2.00000
     48     -14.6946      2.00000
     49     -10.5437      2.00000
     50     -10.4945      2.00000
     51     -10.1687      2.00000
     52     -10.1566      2.00000
     53      -9.9156      2.00000
     54      -9.7854      2.00000
     55      -9.6785      2.00000
     56      -9.6392      2.00000
     57      -9.5802      2.00000
     58      -9.4281      2.00000
     59      -9.2924      2.00000
     60      -9.2235      2.00000
     61      -9.1044      2.00000
     62      -9.0412      2.00000
     63      -8.9588      2.00000
     64      -8.8670      2.00000
     65      -8.7808      2.00000
     66      -8.7016      2.00000
     67      -2.6134      2.00000
     68      -2.5018      2.00000
     69      -2.2166      2.00000
     70      -2.1941      2.00000
     71      -1.9661      2.00000
     72      -1.9178      2.00000
     73      -1.8096      2.00000
     74      -1.6753      2.00000
     75      -1.6658      2.00000
     76      -1.5751      2.00000
     77      -1.4504      2.00000
     78      -1.3605      2.00000
     79      -1.2779      2.00000
     80      -1.2387      2.00000
     81      -1.2286      2.00000
     82      -1.1684      2.00000
     83      -1.0652      2.00000
     84      -0.9453      2.00000
     85      -0.8686      2.00000
     86      -0.8088      2.00000
     87      -0.7470      2.00000
     88      -0.7322      2.00000
     89      -0.6749      2.00000
     90      -0.6151      2.00000
     91      -0.5411      2.00000
     92      -0.4406      2.00000
     93      -0.4121      2.00000
     94      -0.3758      2.00000
     95      -0.2983      2.00000
     96      -0.2281      2.00000
     97      -0.2002      2.00000
     98      -0.1131      2.00000
     99      -0.1004      2.00000
    100       0.0658      2.00000
    101       0.0871      2.00000
    102       0.1119      2.00000
    103       0.1472      2.00000
    104       0.2123      2.00000
    105       0.2573      2.00000
    106       0.2907      2.00000
    107       0.3123      2.00000
    108       0.3813      2.00000
    109       0.4025      2.00000
    110       0.4830      2.00000
    111       0.4977      2.00000
    112       0.5444      2.00000
    113       0.7303      2.00000
    114       0.7623      2.00000
    115       0.8112      2.00000
    116       0.9442      2.00000
    117       1.1063      2.00000
    118       1.1496      2.00000
    119       1.3217      2.00000
    120       1.3915      2.00000
    121       2.1945      2.01969
    122       2.5049      1.59716
    123       2.5108      1.55744
    124       2.5866      0.95519
    125       2.5907      0.92060
    126       2.6172      0.70108
    127       2.6287      0.61063
    128       2.6491      0.46096
    129       2.6562      0.41258
    130       2.6593      0.39225
    131       2.6629      0.36902
    132       2.6753      0.29325
    133       2.6777      0.27980
    134       2.6874      0.22691
    135       2.6906      0.21063
    136       2.6991      0.16993
    137       2.7025      0.15440
    138       2.7070      0.13529
    139       2.7079      0.13134
    140       2.7108      0.11963
    141       2.7132      0.11014
    142       2.7253      0.06674
    143       2.7308      0.04926
    144       2.7332      0.04192
    145       2.7404      0.02223
    146       2.7456      0.00931
    147       2.7479      0.00400
    148       2.7503     -0.00136
    149       2.7569     -0.01483
    150       2.7685     -0.03426
    151       2.7694     -0.03561
    152       2.7728     -0.04036

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6145      2.00000
      2     -32.6087      2.00000
      3     -32.5344      2.00000
      4     -32.5298      2.00000
      5     -32.5009      2.00000
      6     -32.4995      2.00000
      7     -32.4916      2.00000
      8     -32.4421      2.00000
      9     -32.2002      2.00000
     10     -32.1736      2.00000
     11     -32.0359      2.00000
     12     -32.0234      2.00000
     13     -16.1122      2.00000
     14     -16.1012      2.00000
     15     -15.8900      2.00000
     16     -15.8829      2.00000
     17     -15.7419      2.00000
     18     -15.7398      2.00000
     19     -15.6352      2.00000
     20     -15.6260      2.00000
     21     -15.6211      2.00000
     22     -15.6177      2.00000
     23     -15.5391      2.00000
     24     -15.5374      2.00000
     25     -15.4916      2.00000
     26     -15.4886      2.00000
     27     -15.4600      2.00000
     28     -15.4552      2.00000
     29     -15.4077      2.00000
     30     -15.4009      2.00000
     31     -15.3639      2.00000
     32     -15.3553      2.00000
     33     -15.3394      2.00000
     34     -15.3291      2.00000
     35     -15.3133      2.00000
     36     -15.3052      2.00000
     37     -15.2014      2.00000
     38     -15.1815      2.00000
     39     -15.1252      2.00000
     40     -15.1159      2.00000
     41     -15.1003      2.00000
     42     -15.0981      2.00000
     43     -15.0157      2.00000
     44     -14.9998      2.00000
     45     -14.9200      2.00000
     46     -14.9034      2.00000
     47     -14.7665      2.00000
     48     -14.7505      2.00000
     49     -10.4954      2.00000
     50     -10.4811      2.00000
     51     -10.1578      2.00000
     52     -10.1466      2.00000
     53      -9.8498      2.00000
     54      -9.7844      2.00000
     55      -9.6869      2.00000
     56      -9.6694      2.00000
     57      -9.5182      2.00000
     58      -9.5001      2.00000
     59      -9.2650      2.00000
     60      -9.2349      2.00000
     61      -9.0865      2.00000
     62      -9.0467      2.00000
     63      -8.9373      2.00000
     64      -8.9026      2.00000
     65      -8.7905      2.00000
     66      -8.7696      2.00000
     67      -2.6065      2.00000
     68      -2.5919      2.00000
     69      -2.1089      2.00000
     70      -2.0901      2.00000
     71      -2.0250      2.00000
     72      -2.0018      2.00000
     73      -1.7596      2.00000
     74      -1.7304      2.00000
     75      -1.6993      2.00000
     76      -1.6843      2.00000
     77      -1.4063      2.00000
     78      -1.3850      2.00000
     79      -1.3525      2.00000
     80      -1.2596      2.00000
     81      -1.2501      2.00000
     82      -1.2414      2.00000
     83      -0.9560      2.00000
     84      -0.9316      2.00000
     85      -0.9013      2.00000
     86      -0.8579      2.00000
     87      -0.7960      2.00000
     88      -0.7752      2.00000
     89      -0.6739      2.00000
     90      -0.6435      2.00000
     91      -0.5203      2.00000
     92      -0.5028      2.00000
     93      -0.4557      2.00000
     94      -0.4004      2.00000
     95      -0.2962      2.00000
     96      -0.2850      2.00000
     97      -0.0699      2.00000
     98      -0.0396      2.00000
     99      -0.0260      2.00000
    100       0.0050      2.00000
    101       0.0399      2.00000
    102       0.0598      2.00000
    103       0.1793      2.00000
    104       0.1876      2.00000
    105       0.3054      2.00000
    106       0.3546      2.00000
    107       0.3694      2.00000
    108       0.3949      2.00000
    109       0.4788      2.00000
    110       0.4991      2.00000
    111       0.5551      2.00000
    112       0.5807      2.00000
    113       0.7309      2.00000
    114       0.7467      2.00000
    115       0.9066      2.00000
    116       0.9314      2.00000
    117       1.1108      2.00000
    118       1.1417      2.00000
    119       1.3309      2.00000
    120       1.3702      2.00000
    121       2.4361      1.93732
    122       2.4406      1.92215
    123       2.5499      1.26201
    124       2.5565      1.20778
    125       2.5874      0.94791
    126       2.5956      0.87935
    127       2.6338      0.57208
    128       2.6376      0.54356
    129       2.6537      0.42934
    130       2.6547      0.42265
    131       2.6607      0.38327
    132       2.6630      0.36833
    133       2.6878      0.22513
    134       2.6915      0.20609
    135       2.6933      0.19750
    136       2.6976      0.17687
    137       2.7055      0.14135
    138       2.7066      0.13660
    139       2.7104      0.12100
    140       2.7127      0.11212
    141       2.7170      0.09555
    142       2.7241      0.07044
    143       2.7283      0.05692
    144       2.7292      0.05408
    145       2.7410      0.02067
    146       2.7460      0.00834
    147       2.7533     -0.00769
    148       2.7575     -0.01601
    149       2.7603     -0.02110
    150       2.7649     -0.02884
    151       2.7654     -0.02964
    152       2.7756     -0.04381


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.342 -18.233   0.027  -0.144   0.043  -0.018   0.087  -0.025
-18.233   9.376  -0.013   0.069  -0.021   0.010  -0.053   0.016
  0.027  -0.013  13.363   0.002   0.002  -6.371  -0.002  -0.001
 -0.144   0.069   0.002  13.356   0.002  -0.002  -6.353  -0.003
  0.043  -0.021   0.002   0.002  13.353  -0.001  -0.003  -6.357
 -0.018   0.010  -6.371  -0.002  -0.001  14.249   0.004   0.003
  0.087  -0.053  -0.002  -6.353  -0.003   0.004  14.232   0.003
 -0.025   0.016  -0.001  -0.003  -6.357   0.003   0.003  14.233
  0.002   0.000   0.016  -0.002   0.007  -0.007   0.000  -0.004
  0.002  -0.000  -0.044   0.008  -0.002   0.020  -0.005   0.000
 -0.000   0.000  -0.005  -0.055  -0.008   0.003   0.024   0.003
  0.001  -0.000  -0.002   0.014  -0.046   0.000  -0.006   0.020
 -0.004   0.001  -0.009  -0.001   0.012   0.006   0.000  -0.005
 -0.004  -0.000  -0.030   0.003  -0.014   0.015  -0.001   0.009
 -0.004   0.000   0.083  -0.015   0.003  -0.042   0.009  -0.001
  0.002  -0.001   0.010   0.105   0.016  -0.006  -0.052  -0.007
 -0.002   0.001   0.003  -0.026   0.087  -0.001   0.013  -0.044
  0.009  -0.002   0.019   0.002  -0.023  -0.011  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010  -0.000   0.004   0.004  -0.001  -0.001
  0.002  -0.000  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.004   0.005  -0.007  -0.001  -0.001   0.000
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.004   0.001  -0.000   0.002  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010  -0.000   0.004   0.004  -0.001  -0.001
  0.002  -0.000  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.004   0.005  -0.007  -0.001  -0.001   0.000
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.004   0.001  -0.000   0.002  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.979  -0.054   0.001  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.054   0.609  -0.010  -0.149   0.032   0.002   0.027  -0.004  -0.015  -0.006  -0.051   0.073  -0.033  -0.002  -0.004  -0.008
  0.001  -0.010   2.021  -0.003  -0.007  -0.010   0.002   0.004   0.012  -0.079   0.014  -0.035   0.023  -0.001  -0.006   0.002
 -0.010  -0.149  -0.003   2.004   0.003   0.002   0.001  -0.002  -0.034   0.001  -0.088  -0.006  -0.002  -0.004  -0.001  -0.006
  0.003   0.032  -0.007   0.003   2.020   0.004  -0.002  -0.009  -0.004  -0.035  -0.033  -0.083   0.033  -0.001  -0.004  -0.002
 -0.001   0.002  -0.010   0.002   0.004   0.007  -0.000  -0.001  -0.004   0.020  -0.004   0.013  -0.005  -0.000   0.003  -0.001
 -0.006   0.027   0.002   0.001  -0.002  -0.000   0.004   0.001   0.013  -0.003   0.022   0.005   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.002  -0.009  -0.001   0.001   0.006   0.000   0.013   0.011   0.023  -0.008   0.000   0.002   0.001
  0.007  -0.015   0.012  -0.034  -0.004  -0.004   0.013   0.000   0.368  -0.020   0.107   0.056   0.029   0.054  -0.003   0.019
  0.003  -0.006  -0.079   0.001  -0.035   0.020  -0.003   0.013  -0.020   0.347  -0.020   0.118   0.051  -0.004   0.051  -0.004
  0.012  -0.051   0.014  -0.088  -0.033  -0.004   0.022   0.011   0.107  -0.020   0.371   0.022   0.042   0.020  -0.004   0.050
 -0.005   0.073  -0.035  -0.006  -0.083   0.013   0.005   0.023   0.056   0.118   0.022   0.348   0.068   0.007   0.020   0.004
  0.001  -0.033   0.023  -0.002   0.033  -0.005   0.001  -0.008   0.029   0.051   0.042   0.068   0.481   0.005   0.010   0.005
  0.002  -0.002  -0.001  -0.004  -0.001  -0.000   0.002   0.000   0.054  -0.004   0.020   0.007   0.005   0.008  -0.001   0.003
  0.001  -0.004  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.003   0.051  -0.004   0.020   0.010  -0.001   0.008  -0.001
  0.001  -0.008   0.002  -0.006  -0.002  -0.001   0.003   0.001   0.019  -0.004   0.050   0.004   0.005   0.003  -0.001   0.007
  0.000   0.011  -0.004  -0.002  -0.005   0.002   0.001   0.003   0.007   0.020   0.004   0.051   0.012   0.001   0.004   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.001   0.000  -0.001   0.005   0.010   0.005   0.012   0.066   0.001   0.002   0.001
 -0.013   0.035  -0.019   0.027  -0.064   0.010  -0.016   0.004  -0.144  -0.023  -0.155  -0.171  -0.288  -0.022  -0.005  -0.022
  0.034  -0.457   0.001  -0.007   0.000   0.011  -0.037  -0.010  -0.352   0.034  -0.172  -0.072   0.030  -0.056   0.009  -0.026
 -0.008   0.155  -0.150  -0.031   0.078   0.020   0.011  -0.041  -0.000  -0.372   0.029  -0.265  -0.233   0.002  -0.063   0.005
  0.000   0.102   0.020  -0.157  -0.026  -0.006   0.018   0.006   0.176   0.013  -0.119  -0.006  -0.008   0.026  -0.001  -0.018
  0.017  -0.241   0.079   0.055  -0.131  -0.041  -0.014   0.011  -0.057  -0.267  -0.024  -0.391  -0.269  -0.009  -0.044  -0.004
  0.001  -0.027   0.054  -0.004   0.077  -0.025  -0.000  -0.030   0.020  -0.216  -0.001  -0.241  -0.225   0.003  -0.037  -0.000
 -0.019   0.009   0.126   0.033  -0.007  -0.031  -0.017  -0.000  -0.139   0.185  -0.133   0.027   0.415  -0.025   0.032  -0.020
  0.013  -0.024   0.038  -0.032   0.072  -0.017   0.018  -0.006   0.208   0.037   0.153   0.201   0.313   0.028   0.007   0.023
 -0.038   0.495   0.001  -0.003  -0.011  -0.012   0.042   0.014   0.394  -0.051   0.186   0.089  -0.026   0.063  -0.011   0.028
  0.010  -0.168   0.180   0.037  -0.094  -0.029  -0.012   0.047   0.029   0.434  -0.047   0.301   0.252   0.000   0.073  -0.007
 -0.000  -0.084  -0.022   0.173   0.035   0.007  -0.022  -0.009  -0.218  -0.001   0.178  -0.014   0.001  -0.032   0.002   0.025
 -0.019   0.270  -0.093  -0.059   0.147   0.046   0.015  -0.015   0.091   0.285  -0.034   0.460   0.298   0.012   0.047  -0.000
 -0.001   0.042  -0.064   0.006  -0.093   0.029  -0.000   0.035  -0.014   0.263   0.003   0.283   0.237  -0.003   0.043   0.000
  0.019  -0.006  -0.145  -0.039   0.004   0.037   0.019   0.002   0.181  -0.206   0.123  -0.008  -0.519   0.030  -0.036   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0446: real time      0.0447
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7571: real time      0.7574
    STRESS:  cpu time      1.0859: real time      1.0882
    FORCOR:  cpu time      0.0210: real time      0.0210
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5831.93406  5878.79276-16051.05147    -1.15183    -7.57724    35.67563
  Hartree 10616.71799 10633.58028 -8773.55230    -0.55814    -4.52070    25.60700
  E(xc)   -1030.63206 -1030.69935 -1034.59828    -0.01495    -0.02498     0.03144
  Local  -21406.66514-21466.51704 19885.86621     1.73989    12.32798   -61.26308
  n-local  2083.46997  2084.60914  2096.64632     0.05838    -0.18009     0.43245
  augment  -548.50037  -546.83559  -544.51853     0.02779     0.05691     0.09276
  Kinetic  3928.94952  3919.17538  3904.66208     0.04530     0.59664    -2.89844
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.01538   -14.18376    -2.83533     0.14646     0.67852    -2.32224
  in kB     -14.06722   -18.11341    -3.62086     0.18703     0.86650    -2.96562
  external pressure =      -11.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.476E+02 -.519E+02 0.670E+03   0.453E+02 0.509E+02 -.663E+03   0.185E+01 0.171E+01 -.668E+01   -.127E-02 0.377E-01 0.264E-01
   -.828E+02 -.194E+02 -.660E+03   0.791E+02 0.210E+02 0.654E+03   0.390E+01 -.152E+01 0.604E+01   -.144E-02 0.254E-01 0.107E-01
   0.619E+02 -.134E+02 -.186E+02   -.591E+02 0.157E+02 0.164E+02   -.271E+01 -.256E+01 0.232E+01   0.216E-02 0.325E-01 0.358E-01
   -.497E+02 0.493E+02 0.655E+03   0.473E+02 -.484E+02 -.649E+03   0.190E+01 -.161E+01 -.636E+01   0.185E-02 -.403E-01 0.194E-01
   -.795E+02 0.176E+02 -.651E+03   0.758E+02 -.188E+02 0.645E+03   0.370E+01 0.111E+01 0.583E+01   -.320E-02 -.204E-01 -.110E-02
   0.665E+02 0.363E+02 -.336E+02   -.634E+02 -.383E+02 0.319E+02   -.305E+01 0.176E+01 0.184E+01   -.958E-03 -.366E-01 0.240E-01
   0.610E+01 -.135E+02 0.702E+03   -.613E+01 0.127E+02 -.695E+03   0.522E+00 0.418E+00 -.671E+01   -.492E-02 -.832E-03 0.128E-01
   0.190E+02 -.135E+02 -.654E+03   -.181E+02 0.117E+02 0.647E+03   -.848E+00 0.191E+01 0.709E+01   0.599E-06 0.553E-02 0.175E-01
   0.127E+02 -.171E+02 -.190E+02   -.130E+02 0.175E+02 0.192E+02   0.510E+00 -.398E+00 -.705E+00   0.457E-03 0.142E-01 0.216E-01
   0.126E+02 0.299E+02 0.699E+03   -.124E+02 -.291E+02 -.691E+03   0.164E+00 -.400E+00 -.661E+01   0.246E-02 -.130E-01 0.228E-01
   0.132E+02 0.247E+02 -.648E+03   -.126E+02 -.232E+02 0.641E+03   -.406E+00 -.159E+01 0.731E+01   -.274E-03 -.110E-01 0.308E-01
   0.127E+02 -.258E+02 0.682E+01   -.130E+02 0.253E+02 -.967E+01   0.440E+00 0.863E+00 0.309E+01   0.221E-02 0.799E-03 0.213E-01
   0.169E+02 -.546E+02 0.376E+03   -.164E+02 0.552E+02 -.375E+03   -.153E+00 -.114E+01 -.108E+00   -.134E-02 0.191E-01 0.176E-01
   0.212E+01 -.801E+02 -.370E+03   -.163E+01 0.797E+02 0.370E+03   -.378E+00 0.191E+00 0.100E+00   0.298E-02 -.586E-02 -.814E-02
   0.543E+01 -.129E+02 0.194E+02   -.590E+01 0.125E+02 -.194E+02   0.173E+00 0.264E+00 0.414E-01   0.241E-02 0.436E-02 0.317E-01
   -.932E+01 0.495E+02 0.372E+03   0.906E+01 -.497E+02 -.372E+03   0.103E+01 0.550E+00 0.126E+00   -.219E-02 0.513E-03 0.168E-01
   0.231E+02 0.483E+02 -.373E+03   -.221E+02 -.486E+02 0.373E+03   -.117E+01 0.888E+00 0.535E+00   -.609E-03 0.231E-02 -.972E-02
   0.216E+01 0.212E+02 0.154E+02   -.268E+01 -.208E+02 -.150E+02   0.473E+00 -.280E+00 -.632E+00   -.341E-02 -.831E-02 0.293E-01
   0.512E+02 0.142E+02 0.370E+03   -.521E+02 -.140E+02 -.369E+03   0.131E+01 0.570E+00 0.132E-01   -.164E-02 -.182E-01 0.123E-01
   0.791E+02 0.277E+02 -.369E+03   -.786E+02 -.272E+02 0.369E+03   -.484E+00 -.349E+00 -.224E+00   0.618E-02 -.118E-01 -.455E-02
   -.123E+02 0.292E+02 -.106E+02   0.126E+02 -.293E+02 0.106E+02   -.120E+00 -.383E-01 -.210E+00   0.448E-03 -.237E-01 0.307E-01
   0.481E+02 -.272E+02 0.379E+03   -.491E+02 0.267E+02 -.379E+03   0.143E+01 -.174E+00 -.219E+00   -.893E-02 0.198E-01 0.108E-01
   0.800E+02 -.165E+02 -.380E+03   -.796E+02 0.161E+02 0.380E+03   -.676E+00 0.228E+00 -.769E-01   0.117E-01 0.132E-01 -.119E-03
   -.868E+01 -.179E+02 -.397E+01   0.898E+01 0.181E+02 0.394E+01   -.259E+00 -.289E+00 -.118E+00   -.173E-02 0.157E-01 0.312E-01
   -.534E+02 -.340E+02 -.163E+02   0.526E+02 0.332E+02 0.164E+02   0.836E+00 0.824E+00 -.161E+00   0.311E-03 0.209E-01 0.282E-01
   -.208E+02 -.290E+02 0.328E+03   0.218E+02 0.298E+02 -.327E+03   -.174E+01 -.150E+01 -.164E+01   0.421E-02 0.160E-01 0.679E-02
   -.394E+02 -.639E+02 -.348E+03   0.400E+02 0.632E+02 0.348E+03   -.895E+00 0.420E+00 -.585E-01   0.119E-02 0.843E-02 0.375E-02
   -.575E+02 0.287E+02 -.140E+02   0.566E+02 -.278E+02 0.140E+02   0.869E+00 -.619E+00 0.149E-01   -.891E-03 -.134E-01 0.115E-01
   -.221E+02 0.371E+02 0.324E+03   0.230E+02 -.379E+02 -.323E+03   -.166E+01 0.149E+01 -.155E+01   0.879E-02 -.213E-01 0.684E-02
   -.333E+02 0.771E+02 -.348E+03   0.340E+02 -.761E+02 0.348E+03   -.997E+00 -.844E+00 -.829E-01   -.856E-02 -.112E-01 0.176E-02
 -----------------------------------------------------------------------------------------------
   -.357E+01 0.109E+00 -.268E+01   -.142E-13 0.142E-13 0.114E-12   0.357E+01 -.110E+00 0.221E+01   0.597E-02 0.395E-03 0.459E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.505070      0.773964      0.173475
      1.74222      4.57849      4.29380         0.161405      0.030797      0.115827
      5.51514      3.27786      2.31813         0.121052     -0.198665      0.239225
      5.59290     10.85131      0.43811        -0.521337     -0.812963      0.298302
      5.46912     10.72748      4.30368        -0.063394     -0.188693     -0.043433
      1.80892     12.09768      2.35656         0.066238     -0.287003      0.116826
      0.94817      0.63679      0.43811         0.488142     -0.402087      0.701507
      1.01557      0.54735      4.11788        -0.003484      0.211595     -0.160626
      6.46365      7.00399      2.43372         0.235495      0.064662     -0.521001
      4.66562     14.69641      0.43811         0.347474      0.398577      0.800731
      4.73214     14.83410      4.08522         0.136552     -0.081981     -0.055298
      2.75209      8.23046      2.25410         0.139691      0.317563      0.257306
      1.06958      7.21918      0.43811         0.440937     -0.509826      0.224045
      1.19698      7.20753      4.27493         0.120035     -0.129714     -0.209331
      6.35167      0.51938      2.23091        -0.291041     -0.112861      0.132457
      4.78703      8.11402      0.43811         0.771347      0.260016      0.358027
      4.91261      8.03676      4.28753        -0.165765      0.589897      0.033116
      2.60435     14.84120      2.28651        -0.049828      0.085663     -0.248853
      2.71433     10.43072      0.43811         0.426237      0.748604      0.136776
      2.81031     10.60770      4.39876        -0.041506      0.153471     -0.138542
      4.67091     12.60037      2.36627         0.104150     -0.082199     -0.175953
      6.43178      4.90248      0.43811         0.435879     -0.568693      0.035772
      6.53052      4.71902      4.39769        -0.215575     -0.211690     -0.101290
      0.95520      2.75947      2.34261         0.042072     -0.076821     -0.117931
      3.54421      5.36795      2.39822         0.015615     -0.033242     -0.124580
      3.75909      2.19525      0.43811        -0.778070     -0.656429     -1.006528
      3.53301      2.00068      4.65327        -0.317968     -0.256552      0.124946
      7.25330      9.92726      2.38712        -0.043628      0.199283      0.022038
      0.04164     13.13795      0.43811        -0.724516      0.636931     -0.957992
     -0.18563     13.41642      4.68479        -0.331139      0.138396      0.090983
 -----------------------------------------------------------------------------------
    total drift:                                0.001962     -0.000512     -0.014282


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.61917621 eV

  energy  without entropy=     -189.19341619  energy(sigma->0) =     -189.47725620
 
 d Force = 0.7631128E-01[-0.381E-02, 0.156E+00]  d Energy = 0.7489882E-01 0.141E-02
 d Force =-0.3194459E+02[-0.332E+02,-0.307E+02]  d Ewald  =-0.3195654E+02 0.119E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0259: real time      0.0259


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -11.01538      0.14646     -2.32224
      0.14646    -14.18376      0.67852
     -2.32224      0.67852     -2.83533
  FORCES: max atom, RMS     0.613639    0.267297
  FORCE total and by dimension    1.464046    0.589897
  Stress total and by dimension   18.501520   14.183765


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0166
    FEWALD:  cpu time      0.0007: real time      0.0008
    ORTHCH:  cpu time      0.1964: real time      0.1964
     LOOP+:  cpu time     91.1457: real time     91.9220


--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0206
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.9765: real time      1.9776
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0478: real time      2.0494

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.8955751E-01  (-0.3135512E+01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.7610752 magnetization 

 Broyden mixing:
  rms(total) = 0.32345E+00    rms(broyden)= 0.32340E+00
  rms(prec ) = 0.34551E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12505.21700286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37232051
  PAW double counting   =     19580.68894702   -19247.70043915
  entropy T*S    EENTRO =        -0.40418779
  eigenvalues    EBANDS =     -2248.75415880
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.52962820 eV

  energy without entropy =     -189.12544040  energy(sigma->0) =     -189.39489893


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0329
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8418: real time      2.8744
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9145: real time      2.9579

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.2047619E+01  (-0.1142212E+01)
 number of electron     252.0000006 magnetization 
 augmentation part      -27.3926449 magnetization 

 Broyden mixing:
  rms(total) = 0.30137E+01    rms(broyden)= 0.30135E+01
  rms(prec ) = 0.40656E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0446
  0.0446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12503.33523199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36137766
  PAW double counting   =     19616.25590096   -19283.20713557
  entropy T*S    EENTRO =        -0.23893845
  eigenvalues    EBANDS =     -2252.89811243
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.57724694 eV

  energy without entropy =     -191.33830849  energy(sigma->0) =     -191.49760079


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1565: real time      3.1586
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2276: real time      3.2411

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.1339487E+01  (-0.1319189E+01)
 number of electron     251.9999991 magnetization 
 augmentation part      -27.7938129 magnetization 

 Broyden mixing:
  rms(total) = 0.16626E+01    rms(broyden)= 0.16623E+01
  rms(prec ) = 0.23251E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0523
  0.0703  0.0342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12504.52328496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37789770
  PAW double counting   =     19617.36599527   -19284.42254438
  entropy T*S    EENTRO =        -0.46044943
  eigenvalues    EBANDS =     -2250.06026742
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23776034 eV

  energy without entropy =     -189.77731091  energy(sigma->0) =     -190.08427720


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0309: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0553: real time      3.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1368: real time      3.1386

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.3241401E+00  (-0.5250640E+00)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.6399209 magnetization 

 Broyden mixing:
  rms(total) = 0.10083E+01    rms(broyden)= 0.10080E+01
  rms(prec ) = 0.13691E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0752
  0.1543  0.0357  0.0357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12505.90948196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38844385
  PAW double counting   =     19618.19008786   -19285.29874111
  entropy T*S    EENTRO =        -0.25226067
  eigenvalues    EBANDS =     -2248.51656107
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.91362022 eV

  energy without entropy =     -189.66135955  energy(sigma->0) =     -189.82953333


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0098: real time      3.0110
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0796: real time      3.0930

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.9069415E-01  (-0.4763277E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.5472826 magnetization 

 Broyden mixing:
  rms(total) = 0.11510E+01    rms(broyden)= 0.11507E+01
  rms(prec ) = 0.15983E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1457
  0.4642  0.0459  0.0459  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12506.59624106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.39019996
  PAW double counting   =     19618.39259532   -19285.52948288
  entropy T*S    EENTRO =        -0.30204121
  eigenvalues    EBANDS =     -2247.84423738
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.00431437 eV

  energy without entropy =     -189.70227316  energy(sigma->0) =     -189.90363397


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0312
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9539: real time      2.9560
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0245: real time      3.0378

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.7370232E+00  (-0.6707482E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.2383954 magnetization 

 Broyden mixing:
  rms(total) = 0.21096E+01    rms(broyden)= 0.21094E+01
  rms(prec ) = 0.29429E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1538
  0.6118  0.0507  0.0507  0.0317  0.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12507.44935210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.41238550
  PAW double counting   =     19619.55057258   -19286.83617673
  entropy T*S    EENTRO =        -0.23724907
  eigenvalues    EBANDS =     -2247.66641060
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.74133754 eV

  energy without entropy =     -190.50408846  energy(sigma->0) =     -190.66225451


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0311
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7970: real time      2.7983
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8674: real time      2.8799

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.2502966E+00  (-0.6965245E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6636802 magnetization 

 Broyden mixing:
  rms(total) = 0.20193E+01    rms(broyden)= 0.20192E+01
  rms(prec ) = 0.27427E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1576
  0.7464  0.0551  0.0551  0.0298  0.0298  0.0292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12508.08277481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43632175
  PAW double counting   =     19620.85119610   -19288.28364631
  entropy T*S    EENTRO =        -0.11958000
  eigenvalues    EBANDS =     -2246.77745052
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49104090 eV

  energy without entropy =     -190.37146090  energy(sigma->0) =     -190.45118090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8324: real time      2.8368
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9038: real time      2.9197

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.5656098E+00  (-0.4134946E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.9063927 magnetization 

 Broyden mixing:
  rms(total) = 0.92774E+00    rms(broyden)= 0.92754E+00
  rms(prec ) = 0.12369E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1433
  0.7575  0.0526  0.0526  0.0502  0.0251  0.0341  0.0310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12509.68419021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.45612624
  PAW double counting   =     19622.14917312   -19289.72604021
  entropy T*S    EENTRO =        -0.35105745
  eigenvalues    EBANDS =     -2244.25433546
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.92543108 eV

  energy without entropy =     -189.57437363  energy(sigma->0) =     -189.80841193


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8466: real time      2.8484
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9164: real time      2.9297

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.1382886E+00  (-0.1164673E+00)
 number of electron     251.9999991 magnetization 
 augmentation part      -29.2072518 magnetization 

 Broyden mixing:
  rms(total) = 0.45519E+00    rms(broyden)= 0.45505E+00
  rms(prec ) = 0.59508E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1384
  0.7662  0.0596  0.0596  0.0669  0.0669  0.0333  0.0275  0.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12509.64810951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.45203410
  PAW double counting   =     19621.80733471   -19289.35471016
  entropy T*S    EENTRO =        -0.31669335
  eigenvalues    EBANDS =     -2244.21189119
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.78714252 eV

  energy without entropy =     -189.47044916  energy(sigma->0) =     -189.68157806


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0295
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0116: real time      3.0203
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0814: real time      3.0992

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.6561634E-01  (-0.8143810E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.9970769 magnetization 

 Broyden mixing:
  rms(total) = 0.98927E+00    rms(broyden)= 0.98913E+00
  rms(prec ) = 0.13456E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1360
  0.7557  0.1623  0.0776  0.0567  0.0567  0.0324  0.0324  0.0268  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12508.81316685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43792418
  PAW double counting   =     19620.57144332   -19288.04097879
  entropy T*S    EENTRO =        -0.33884658
  eigenvalues    EBANDS =     -2245.15402701
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85275886 eV

  energy without entropy =     -189.51391227  energy(sigma->0) =     -189.73981000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0292
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9073: real time      2.9275
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9768: real time      3.0068

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.4014964E-01  (-0.7290423E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.9226613 magnetization 

 Broyden mixing:
  rms(total) = 0.50728E+00    rms(broyden)= 0.50709E+00
  rms(prec ) = 0.68618E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1322
  0.7518  0.1847  0.1104  0.0557  0.0557  0.0419  0.0393  0.0309  0.0273  0.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12507.11504677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.41656535
  PAW double counting   =     19618.48287202   -19285.81925368
  entropy T*S    EENTRO =        -0.36472520
  eigenvalues    EBANDS =     -2246.89791382
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.81260921 eV

  energy without entropy =     -189.44788402  energy(sigma->0) =     -189.69103415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0316
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9232: real time      2.9518
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9949: real time      3.0344

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.4508692E-01  (-0.3377631E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.8330873 magnetization 

 Broyden mixing:
  rms(total) = 0.40806E+00    rms(broyden)= 0.40789E+00
  rms(prec ) = 0.53847E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1363
  0.7282  0.2191  0.2191  0.0560  0.0560  0.0590  0.0450  0.0361  0.0312  0.0267
  0.0236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12506.58096607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40424637
  PAW double counting   =     19617.29041636   -19284.55357986
  entropy T*S    EENTRO =        -0.40216362
  eigenvalues    EBANDS =     -2247.41036836
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.76752229 eV

  energy without entropy =     -189.36535867  energy(sigma->0) =     -189.63346775


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9487: real time      2.9712
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0204: real time      3.0542

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.9184448E-02  (-0.3096306E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.7632804 magnetization 

 Broyden mixing:
  rms(total) = 0.38780E+00    rms(broyden)= 0.38768E+00
  rms(prec ) = 0.51794E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1808
  0.6886  0.6886  0.3953  0.0749  0.0560  0.0560  0.0524  0.0384  0.0384  0.0303
  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12505.96083043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.39958079
  PAW double counting   =     19616.69955069   -19283.92218465
  entropy T*S    EENTRO =        -0.41313142
  eigenvalues    EBANDS =     -2248.06458460
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.77670674 eV

  energy without entropy =     -189.36357532  energy(sigma->0) =     -189.63899627


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0318
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.8490: real time      2.8996
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9187: real time      2.9809

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.4640922E-02  (-0.3456159E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7476503 magnetization 

 Broyden mixing:
  rms(total) = 0.41031E+00    rms(broyden)= 0.41022E+00
  rms(prec ) = 0.53760E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2055
  0.9292  0.9292  0.3478  0.0738  0.0738  0.0560  0.0560  0.0443  0.0399  0.0399
  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12505.96458415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.39353830
  PAW double counting   =     19615.63329273   -19282.79069505
  entropy T*S    EENTRO =        -0.40865183
  eigenvalues    EBANDS =     -2248.12914055
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.78134766 eV

  energy without entropy =     -189.37269584  energy(sigma->0) =     -189.64513039


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0305
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8773: real time      2.8789
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9492: real time      2.9603

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.3305300E-01  (-0.2723775E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.7510264 magnetization 

 Broyden mixing:
  rms(total) = 0.16201E+00    rms(broyden)= 0.16185E+00
  rms(prec ) = 0.20400E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2060
  0.9859  0.9859  0.3366  0.1202  0.0794  0.0560  0.0560  0.0577  0.0488  0.0386
  0.0386  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12505.80119295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38910305
  PAW double counting   =     19614.82193386   -19281.92477229
  entropy T*S    EENTRO =        -0.40691017
  eigenvalues    EBANDS =     -2248.31134905
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.74829466 eV

  energy without entropy =     -189.34138449  energy(sigma->0) =     -189.61265794


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9178: real time      2.9192
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9893: real time      3.0011

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.1601902E-02  (-0.1205306E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7097080 magnetization 

 Broyden mixing:
  rms(total) = 0.15470E+00    rms(broyden)= 0.15462E+00
  rms(prec ) = 0.20311E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2961
  1.5177  1.5177  0.4429  0.4429  0.0744  0.0744  0.0560  0.0560  0.0527  0.0480
  0.0387  0.0387  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12505.75062219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38698452
  PAW double counting   =     19614.47557207   -19281.56777751
  entropy T*S    EENTRO =        -0.43211475
  eigenvalues    EBANDS =     -2248.34362776
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.74669276 eV

  energy without entropy =     -189.31457801  energy(sigma->0) =     -189.60265451


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0332: real time      0.0463
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6958: real time      2.6976
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7786: real time      2.7935

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.1777963E-02  (-0.5638082E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.6625267 magnetization 

 Broyden mixing:
  rms(total) = 0.12580E+00    rms(broyden)= 0.12574E+00
  rms(prec ) = 0.16665E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3511
  1.7531  1.7531  0.6226  0.6226  0.3448  0.0750  0.0750  0.0560  0.0560  0.0530
  0.0479  0.0387  0.0387  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12505.35479140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38098239
  PAW double counting   =     19611.86140234   -19278.83879289
  entropy T*S    EENTRO =        -0.42990320
  eigenvalues    EBANDS =     -2248.84870491
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.74491480 eV

  energy without entropy =     -189.31501159  energy(sigma->0) =     -189.60161373


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0317: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7964: real time      2.7981
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8778: real time      2.8800

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.2562405E-03  (-0.4337868E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.6624167 magnetization 

 Broyden mixing:
  rms(total) = 0.13948E+00    rms(broyden)= 0.13945E+00
  rms(prec ) = 0.18926E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4071
  2.5646  1.5888  0.7626  0.7626  0.3602  0.3602  0.0750  0.0750  0.0560  0.0560
  0.0529  0.0479  0.0387  0.0387  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12505.33288060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38238635
  PAW double counting   =     19609.57088539   -19276.50654089
  entropy T*S    EENTRO =        -0.42720832
  eigenvalues    EBANDS =     -2248.91619336
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.74465855 eV

  energy without entropy =     -189.31745024  energy(sigma->0) =     -189.60225578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8982: real time      2.8997
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9694: real time      2.9827

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.6349948E-03  (-0.1608720E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.6895146 magnetization 

 Broyden mixing:
  rms(total) = 0.16765E+00    rms(broyden)= 0.16764E+00
  rms(prec ) = 0.23374E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4631
  3.2579  1.3575  0.9618  0.9618  0.4631  0.4631  0.3491  0.0750  0.0750  0.0560
  0.0560  0.0529  0.0479  0.0387  0.0387  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12505.44401524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38927966
  PAW double counting   =     19607.60425371   -19274.52510993
  entropy T*S    EENTRO =        -0.41401318
  eigenvalues    EBANDS =     -2248.84058145
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.74529355 eV

  energy without entropy =     -189.33128037  energy(sigma->0) =     -189.60728916


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0325
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8000: real time      2.8015
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8705: real time      2.8836

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.3816800E-02  (-0.1165731E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7216547 magnetization 

 Broyden mixing:
  rms(total) = 0.93388E-01    rms(broyden)= 0.93375E-01
  rms(prec ) = 0.12631E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5185
  3.8578  1.2145  1.1326  1.1326  0.6329  0.6329  0.3639  0.3639  0.0750  0.0750
  0.0560  0.0560  0.0529  0.0479  0.0387  0.0387  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12505.84665048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40080359
  PAW double counting   =     19606.88148029   -19273.83330393
  entropy T*S    EENTRO =        -0.41752384
  eigenvalues    EBANDS =     -2248.41117526
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.74147675 eV

  energy without entropy =     -189.32395291  energy(sigma->0) =     -189.60230214


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0322
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.8466: real time      2.8797
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9188: real time      2.9636

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.7479456E-03  (-0.4918816E-03)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7275294 magnetization 

 Broyden mixing:
  rms(total) = 0.83403E-01    rms(broyden)= 0.83398E-01
  rms(prec ) = 0.11556E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5658
  4.2292  1.3514  1.3514  1.1367  0.7466  0.7466  0.4886  0.3922  0.3532  0.0750
  0.0750  0.0560  0.0560  0.0529  0.0479  0.0387  0.0387  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12506.06283719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40544322
  PAW double counting   =     19606.68586316   -19273.63624560
  entropy T*S    EENTRO =        -0.41904642
  eigenvalues    EBANDS =     -2248.19879885
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.74072880 eV

  energy without entropy =     -189.32168238  energy(sigma->0) =     -189.60104666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0311
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8023: real time      2.8556
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0432: real time      0.0439
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8719: real time      2.9369

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.6962781E-03  (-0.2745683E-03)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7460131 magnetization 

 Broyden mixing:
  rms(total) = 0.48841E-01    rms(broyden)= 0.48834E-01
  rms(prec ) = 0.68310E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6019
  4.4691  1.5545  1.5545  1.0580  0.8231  0.8231  0.5563  0.5563  0.3641  0.3608
  0.0750  0.0750  0.0560  0.0560  0.0529  0.0479  0.0387  0.0387  0.0303  0.0269
  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12506.22084229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40949637
  PAW double counting   =     19606.83877087   -19273.80614879
  entropy T*S    EENTRO =        -0.41866257
  eigenvalues    EBANDS =     -2248.02753900
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.74003253 eV

  energy without entropy =     -189.32136996  energy(sigma->0) =     -189.60047834


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0314: real time      0.0326
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.3703: real time      2.3731
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.4530: real time      2.4570

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.2422319E-03  (-0.1504776E-03)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7439202 magnetization 

 Broyden mixing:
  rms(total) = 0.26020E-01    rms(broyden)= 0.26013E-01
  rms(prec ) = 0.35282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6370
  4.5844  1.7180  1.7180  0.9535  0.9535  0.9740  0.6639  0.6639  0.5345  0.3744
  0.3546  0.0750  0.0750  0.0560  0.0560  0.0529  0.0479  0.0387  0.0387  0.0303
  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12506.20428907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40916917
  PAW double counting   =     19606.99123288   -19273.95653837
  entropy T*S    EENTRO =        -0.41890026
  eigenvalues    EBANDS =     -2248.04535752
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.73979029 eV

  energy without entropy =     -189.32089003  energy(sigma->0) =     -189.60015687


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0005: real time      2.0015
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0709: real time      2.0835

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1414914E-04  (-0.5127833E-04)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7397044 magnetization 

 Broyden mixing:
  rms(total) = 0.24318E-01    rms(broyden)= 0.24315E-01
  rms(prec ) = 0.33600E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  4.5545  1.9263  1.9263  1.0728  1.0728  0.9732  0.7098  0.7098  0.5464  0.5464
  0.3702  0.3559  0.0750  0.0750  0.0560  0.0560  0.0529  0.0479  0.0387  0.0387
  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12506.20651642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40778590
  PAW double counting   =     19607.18149850   -19274.14232904
  entropy T*S    EENTRO =        -0.42152339
  eigenvalues    EBANDS =     -2248.04358458
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.73977615 eV

  energy without entropy =     -189.31825275  energy(sigma->0) =     -189.59926835


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6432: real time      1.6439
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7133: real time      1.7251

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.4163067E-04  (-0.2092671E-04)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7405044 magnetization 

 Broyden mixing:
  rms(total) = 0.17340E-01    rms(broyden)= 0.17338E-01
  rms(prec ) = 0.23765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7046
  4.6864  2.2128  2.2128  1.1559  1.1559  0.9323  0.7714  0.7714  0.6155  0.6155
  0.5327  0.3722  0.3547  0.0750  0.0750  0.0560  0.0560  0.0529  0.0479  0.0387
  0.0387  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12506.19960642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40695460
  PAW double counting   =     19607.44428548   -19274.40639670
  entropy T*S    EENTRO =        -0.42101271
  eigenvalues    EBANDS =     -2248.04885165
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.73973451 eV

  energy without entropy =     -189.31872180  energy(sigma->0) =     -189.59939694


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7495: real time      1.7508
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8216: real time      1.8340

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.3254823E-04  (-0.9415837E-05)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7431422 magnetization 

 Broyden mixing:
  rms(total) = 0.98194E-02    rms(broyden)= 0.98163E-02
  rms(prec ) = 0.13271E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7529
  4.9292  2.5701  2.5701  1.1947  1.1947  0.9741  0.8500  0.8500  0.6878  0.6878
  0.5327  0.5327  0.3715  0.3548  0.0750  0.0750  0.0560  0.0560  0.0529  0.0479
  0.0387  0.0387  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12506.21532863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40654920
  PAW double counting   =     19607.72812217   -19274.69321123
  entropy T*S    EENTRO =        -0.42149487
  eigenvalues    EBANDS =     -2248.02923149
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.73970197 eV

  energy without entropy =     -189.31820710  energy(sigma->0) =     -189.59920368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0281
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6183: real time      1.6188
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0438
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6885: real time      1.6975

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1232549E-04  (-0.7985372E-06)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7442130 magnetization 

 Broyden mixing:
  rms(total) = 0.67214E-02    rms(broyden)= 0.67193E-02
  rms(prec ) = 0.93039E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  5.0160  2.7151  2.7151  1.2049  1.2049  0.9861  0.9861  1.0168  0.7473  0.7473
  0.6117  0.6117  0.4897  0.3718  0.3547  0.0750  0.0750  0.0560  0.0560  0.0529
  0.0479  0.0387  0.0387  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12506.21619796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40582920
  PAW double counting   =     19607.98988306   -19274.95416109
  entropy T*S    EENTRO =        -0.42110448
  eigenvalues    EBANDS =     -2248.02883124
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.73968964 eV

  energy without entropy =     -189.31858517  energy(sigma->0) =     -189.59932148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0294
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6224: real time      1.6231
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6935: real time      1.7039

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1234755E-04  ( 0.8214995E-06)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7448947 magnetization 

 Broyden mixing:
  rms(total) = 0.30766E-02    rms(broyden)= 0.30732E-02
  rms(prec ) = 0.40164E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  5.0346  2.8937  2.8937  1.2301  1.2301  1.1430  1.0562  1.0562  0.7827  0.7827
  0.6420  0.6420  0.5930  0.4632  0.3717  0.3547  0.0750  0.0750  0.0560  0.0560
  0.0529  0.0479  0.0387  0.0387  0.0303  0.0269  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12506.21942586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40546739
  PAW double counting   =     19608.13828603   -19275.10264786
  entropy T*S    EENTRO =        -0.42151240
  eigenvalues    EBANDS =     -2248.02473747
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.73967729 eV

  energy without entropy =     -189.31816489  energy(sigma->0) =     -189.59917316


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6474: real time      1.6635
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6733: real time      1.7010

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.7597915E-05  ( 0.4447861E-05)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7448947 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4310.68799833
  -Hartree energ DENC   =    -12506.21369272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40508357
  PAW double counting   =     19608.18855402   -19275.15085773
  entropy T*S    EENTRO =        -0.42117783
  eigenvalues    EBANDS =     -2248.03247189
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.73966970 eV

  energy without entropy =     -189.31849187  energy(sigma->0) =     -189.59927709


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8623       2 -81.8586       3 -81.8083       4 -81.8651       5 -81.8681
       6 -81.8242       7 -81.7644       8 -81.7835       9 -81.8620      10 -81.7666
      11 -81.7827      12 -81.8496      13 -88.3211      14 -88.3739      15 -89.8268
      16 -88.3004      17 -88.3420      18 -89.8161      19 -88.4022      20 -88.4759
      21 -89.4896      22 -88.4093      23 -88.4842      24 -89.4997      25 -89.0854
      26 -88.9220      27 -88.8411      28 -89.0549      29 -88.9103      30 -88.8321
 
 
 
 E-fermi :   2.5840     XC(G=0):  -6.7670     alpha+bet : -7.7536

 Fermi energy:         2.5839699924

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6179      2.00000
      2     -32.5837      2.00000
      3     -32.5271      2.00000
      4     -32.5219      2.00000
      5     -32.5075      2.00000
      6     -32.4833      2.00000
      7     -32.4670      2.00000
      8     -32.4566      2.00000
      9     -32.2026      2.00000
     10     -32.1738      2.00000
     11     -32.0514      2.00000
     12     -32.0128      2.00000
     13     -16.1837      2.00000
     14     -16.1032      2.00000
     15     -15.9195      2.00000
     16     -15.8273      2.00000
     17     -15.7654      2.00000
     18     -15.7412      2.00000
     19     -15.7352      2.00000
     20     -15.7305      2.00000
     21     -15.6000      2.00000
     22     -15.5821      2.00000
     23     -15.5559      2.00000
     24     -15.5138      2.00000
     25     -15.4648      2.00000
     26     -15.4568      2.00000
     27     -15.4482      2.00000
     28     -15.4352      2.00000
     29     -15.4095      2.00000
     30     -15.3633      2.00000
     31     -15.3486      2.00000
     32     -15.3315      2.00000
     33     -15.3295      2.00000
     34     -15.3194      2.00000
     35     -15.2889      2.00000
     36     -15.2492      2.00000
     37     -15.2120      2.00000
     38     -15.1798      2.00000
     39     -15.1573      2.00000
     40     -15.1520      2.00000
     41     -15.1421      2.00000
     42     -15.0753      2.00000
     43     -15.0585      2.00000
     44     -14.9910      2.00000
     45     -14.8437      2.00000
     46     -14.8393      2.00000
     47     -14.8010      2.00000
     48     -14.6540      2.00000
     49     -10.6041      2.00000
     50     -10.4937      2.00000
     51     -10.1892      2.00000
     52     -10.1709      2.00000
     53      -9.9289      2.00000
     54      -9.7693      2.00000
     55      -9.6837      2.00000
     56      -9.6296      2.00000
     57      -9.6100      2.00000
     58      -9.3792      2.00000
     59      -9.3541      2.00000
     60      -9.2647      2.00000
     61      -9.0831      2.00000
     62      -9.0275      2.00000
     63      -8.9794      2.00000
     64      -8.8660      2.00000
     65      -8.7562      2.00000
     66      -8.6618      2.00000
     67      -2.5810      2.00000
     68      -2.4366      2.00000
     69      -2.3065      2.00000
     70      -2.2592      2.00000
     71      -1.9789      2.00000
     72      -1.8941      2.00000
     73      -1.7615      2.00000
     74      -1.6636      2.00000
     75      -1.6381      2.00000
     76      -1.5891      2.00000
     77      -1.4648      2.00000
     78      -1.4395      2.00000
     79      -1.2338      2.00000
     80      -1.1896      2.00000
     81      -1.1705      2.00000
     82      -1.0832      2.00000
     83      -1.0485      2.00000
     84      -0.8835      2.00000
     85      -0.8206      2.00000
     86      -0.7999      2.00000
     87      -0.7197      2.00000
     88      -0.6359      2.00000
     89      -0.6197      2.00000
     90      -0.5481      2.00000
     91      -0.5377      2.00000
     92      -0.4977      2.00000
     93      -0.4176      2.00000
     94      -0.4094      2.00000
     95      -0.3096      2.00000
     96      -0.2326      2.00000
     97      -0.2075      2.00000
     98      -0.1674      2.00000
     99      -0.1113      2.00000
    100      -0.0591      2.00000
    101       0.0017      2.00000
    102       0.0513      2.00000
    103       0.0944      2.00000
    104       0.1263      2.00000
    105       0.2851      2.00000
    106       0.3288      2.00000
    107       0.3371      2.00000
    108       0.3536      2.00000
    109       0.4001      2.00000
    110       0.4527      2.00000
    111       0.4959      2.00000
    112       0.5988      2.00000
    113       0.6401      2.00000
    114       0.6601      2.00000
    115       0.7699      2.00000
    116       0.8548      2.00000
    117       1.0858      2.00000
    118       1.1127      2.00000
    119       1.3442      2.00000
    120       1.4197      2.00000
    121       2.0101      2.00038
    122       2.5181      1.52533
    123       2.5374      1.38268
    124       2.5500      1.28317
    125       2.5826      1.01143
    126       2.6227      0.67877
    127       2.6418      0.53254
    128       2.6467      0.49686
    129       2.6537      0.44749
    130       2.6590      0.41172
    131       2.6713      0.33324
    132       2.6715      0.33184
    133       2.6825      0.26779
    134       2.6858      0.24989
    135       2.6977      0.18933
    136       2.7004      0.17639
    137       2.7010      0.17372
    138       2.7033      0.16279
    139       2.7137      0.11881
    140       2.7188      0.09906
    141       2.7219      0.08767
    142       2.7300      0.05999
    143       2.7312      0.05641
    144       2.7443      0.01904
    145       2.7496      0.00630
    146       2.7513      0.00241
    147       2.7580     -0.01185
    148       2.7626     -0.02036
    149       2.7644     -0.02358
    150       2.7693     -0.03142
    151       2.7716     -0.03496
    152       2.7725     -0.03616

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6129      2.00000
      2     -32.5887      2.00000
      3     -32.5271      2.00000
      4     -32.5219      2.00000
      5     -32.5019      2.00000
      6     -32.4836      2.00000
      7     -32.4722      2.00000
      8     -32.4571      2.00000
      9     -32.2028      2.00000
     10     -32.1740      2.00000
     11     -32.0473      2.00000
     12     -32.0171      2.00000
     13     -16.1623      2.00000
     14     -16.0918      2.00000
     15     -15.9200      2.00000
     16     -15.8508      2.00000
     17     -15.7621      2.00000
     18     -15.7255      2.00000
     19     -15.7116      2.00000
     20     -15.6976      2.00000
     21     -15.5774      2.00000
     22     -15.5664      2.00000
     23     -15.5509      2.00000
     24     -15.5377      2.00000
     25     -15.4908      2.00000
     26     -15.4560      2.00000
     27     -15.4525      2.00000
     28     -15.4426      2.00000
     29     -15.4157      2.00000
     30     -15.3683      2.00000
     31     -15.3494      2.00000
     32     -15.3376      2.00000
     33     -15.3329      2.00000
     34     -15.3290      2.00000
     35     -15.2970      2.00000
     36     -15.2294      2.00000
     37     -15.2199      2.00000
     38     -15.2046      2.00000
     39     -15.1536      2.00000
     40     -15.1392      2.00000
     41     -15.1118      2.00000
     42     -15.0858      2.00000
     43     -15.0674      2.00000
     44     -14.9801      2.00000
     45     -14.8719      2.00000
     46     -14.8635      2.00000
     47     -14.7939      2.00000
     48     -14.6975      2.00000
     49     -10.5506      2.00000
     50     -10.4797      2.00000
     51     -10.1790      2.00000
     52     -10.1633      2.00000
     53      -9.8954      2.00000
     54      -9.7734      2.00000
     55      -9.6785      2.00000
     56      -9.6355      2.00000
     57      -9.6017      2.00000
     58      -9.4186      2.00000
     59      -9.3218      2.00000
     60      -9.2212      2.00000
     61      -9.0828      2.00000
     62      -9.0617      2.00000
     63      -8.9703      2.00000
     64      -8.8751      2.00000
     65      -8.7981      2.00000
     66      -8.7073      2.00000
     67      -2.6196      2.00000
     68      -2.4886      2.00000
     69      -2.2331      2.00000
     70      -2.2166      2.00000
     71      -1.9527      2.00000
     72      -1.9342      2.00000
     73      -1.7930      2.00000
     74      -1.6800      2.00000
     75      -1.6679      2.00000
     76      -1.5982      2.00000
     77      -1.5133      2.00000
     78      -1.4094      2.00000
     79      -1.2947      2.00000
     80      -1.2566      2.00000
     81      -1.1943      2.00000
     82      -1.1490      2.00000
     83      -1.0720      2.00000
     84      -0.9154      2.00000
     85      -0.8410      2.00000
     86      -0.8149      2.00000
     87      -0.7548      2.00000
     88      -0.6569      2.00000
     89      -0.6096      2.00000
     90      -0.6045      2.00000
     91      -0.5038      2.00000
     92      -0.4881      2.00000
     93      -0.4286      2.00000
     94      -0.3903      2.00000
     95      -0.3260      2.00000
     96      -0.2933      2.00000
     97      -0.2075      2.00000
     98      -0.1896      2.00000
     99      -0.0793      2.00000
    100       0.0200      2.00000
    101       0.0494      2.00000
    102       0.0751      2.00000
    103       0.1149      2.00000
    104       0.1520      2.00000
    105       0.2756      2.00000
    106       0.3051      2.00000
    107       0.3153      2.00000
    108       0.3606      2.00000
    109       0.4726      2.00000
    110       0.4995      2.00000
    111       0.5301      2.00000
    112       0.5633      2.00000
    113       0.7122      2.00000
    114       0.7615      2.00000
    115       0.8246      2.00000
    116       0.9104      2.00000
    117       1.1046      2.00000
    118       1.1408      2.00000
    119       1.2792      2.00000
    120       1.3681      2.00000
    121       2.1898      2.01756
    122       2.4939      1.68315
    123       2.5204      1.50876
    124       2.5906      0.94401
    125       2.5958      0.90013
    126       2.6268      0.64631
    127       2.6329      0.59909
    128       2.6484      0.48468
    129       2.6560      0.43178
    130       2.6621      0.39117
    131       2.6659      0.36716
    132       2.6755      0.30838
    133       2.6808      0.27772
    134       2.6926      0.21422
    135       2.6941      0.20687
    136       2.7034      0.16265
    137       2.7051      0.15496
    138       2.7071      0.14598
    139       2.7111      0.12920
    140       2.7141      0.11723
    141       2.7167      0.10678
    142       2.7203      0.09332
    143       2.7361      0.04154
    144       2.7401      0.03002
    145       2.7422      0.02438
    146       2.7508      0.00339
    147       2.7559     -0.00752
    148       2.7582     -0.01215
    149       2.7655     -0.02544
    150       2.7670     -0.02784
    151       2.7696     -0.03198
    152       2.7747     -0.03931

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6024      2.00000
      2     -32.5993      2.00000
      3     -32.5271      2.00000
      4     -32.5218      2.00000
      5     -32.4897      2.00000
      6     -32.4879      2.00000
      7     -32.4797      2.00000
      8     -32.4573      2.00000
      9     -32.2028      2.00000
     10     -32.1741      2.00000
     11     -32.0414      2.00000
     12     -32.0229      2.00000
     13     -16.1205      2.00000
     14     -16.1082      2.00000
     15     -15.8964      2.00000
     16     -15.8856      2.00000
     17     -15.7435      2.00000
     18     -15.7390      2.00000
     19     -15.6291      2.00000
     20     -15.6223      2.00000
     21     -15.6212      2.00000
     22     -15.6169      2.00000
     23     -15.5402      2.00000
     24     -15.5279      2.00000
     25     -15.4742      2.00000
     26     -15.4693      2.00000
     27     -15.4685      2.00000
     28     -15.4623      2.00000
     29     -15.3959      2.00000
     30     -15.3928      2.00000
     31     -15.3538      2.00000
     32     -15.3467      2.00000
     33     -15.3308      2.00000
     34     -15.3288      2.00000
     35     -15.3011      2.00000
     36     -15.2948      2.00000
     37     -15.2116      2.00000
     38     -15.2060      2.00000
     39     -15.1309      2.00000
     40     -15.1146      2.00000
     41     -15.1032      2.00000
     42     -15.0924      2.00000
     43     -15.0091      2.00000
     44     -14.9953      2.00000
     45     -14.9170      2.00000
     46     -14.9069      2.00000
     47     -14.7651      2.00000
     48     -14.7568      2.00000
     49     -10.4863      2.00000
     50     -10.4788      2.00000
     51     -10.1618      2.00000
     52     -10.1613      2.00000
     53      -9.8219      2.00000
     54      -9.7970      2.00000
     55      -9.6771      2.00000
     56      -9.6658      2.00000
     57      -9.5281      2.00000
     58      -9.5003      2.00000
     59      -9.2635      2.00000
     60      -9.2548      2.00000
     61      -9.0706      2.00000
     62      -9.0614      2.00000
     63      -8.9419      2.00000
     64      -8.9171      2.00000
     65      -8.8060      2.00000
     66      -8.7830      2.00000
     67      -2.6071      2.00000
     68      -2.5891      2.00000
     69      -2.1204      2.00000
     70      -2.1039      2.00000
     71      -2.0243      2.00000
     72      -2.0200      2.00000
     73      -1.7579      2.00000
     74      -1.7383      2.00000
     75      -1.6810      2.00000
     76      -1.6700      2.00000
     77      -1.4660      2.00000
     78      -1.4440      2.00000
     79      -1.3512      2.00000
     80      -1.3145      2.00000
     81      -1.2501      2.00000
     82      -1.2413      2.00000
     83      -0.9463      2.00000
     84      -0.9317      2.00000
     85      -0.8578      2.00000
     86      -0.8506      2.00000
     87      -0.7704      2.00000
     88      -0.7386      2.00000
     89      -0.6797      2.00000
     90      -0.6544      2.00000
     91      -0.5094      2.00000
     92      -0.4907      2.00000
     93      -0.4263      2.00000
     94      -0.4142      2.00000
     95      -0.2910      2.00000
     96      -0.2824      2.00000
     97      -0.0975      2.00000
     98      -0.0645      2.00000
     99      -0.0400      2.00000
    100      -0.0128      2.00000
    101       0.0132      2.00000
    102       0.0419      2.00000
    103       0.1473      2.00000
    104       0.1598      2.00000
    105       0.2548      2.00000
    106       0.2731      2.00000
    107       0.3833      2.00000
    108       0.4102      2.00000
    109       0.4872      2.00000
    110       0.5058      2.00000
    111       0.5763      2.00000
    112       0.5801      2.00000
    113       0.7714      2.00000
    114       0.7778      2.00000
    115       0.8790      2.00000
    116       0.9098      2.00000
    117       1.1084      2.00000
    118       1.1375      2.00000
    119       1.3140      2.00000
    120       1.3379      2.00000
    121       2.4289      1.96681
    122       2.4351      1.94888
    123       2.5591      1.20859
    124       2.5625      1.18067
    125       2.5902      0.94735
    126       2.5940      0.91497
    127       2.6398      0.54717
    128       2.6448      0.51037
    129       2.6579      0.41946
    130       2.6580      0.41843
    131       2.6648      0.37417
    132       2.6657      0.36800
    133       2.6913      0.22100
    134       2.6923      0.21584
    135       2.6969      0.19306
    136       2.6995      0.18067
    137       2.6999      0.17857
    138       2.7008      0.17445
    139       2.7149      0.11407
    140       2.7165      0.10786
    141       2.7239      0.08059
    142       2.7273      0.06889
    143       2.7326      0.05206
    144       2.7351      0.04439
    145       2.7481      0.00975
    146       2.7507      0.00364
    147       2.7552     -0.00605
    148       2.7577     -0.01109
    149       2.7629     -0.02092
    150       2.7643     -0.02344
    151       2.7726     -0.03629
    152       2.7742     -0.03862

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6178      2.00000
      2     -32.5837      2.00000
      3     -32.5271      2.00000
      4     -32.5219      2.00000
      5     -32.5075      2.00000
      6     -32.4832      2.00000
      7     -32.4670      2.00000
      8     -32.4566      2.00000
      9     -32.2026      2.00000
     10     -32.1739      2.00000
     11     -32.0513      2.00000
     12     -32.0128      2.00000
     13     -16.1838      2.00000
     14     -16.1029      2.00000
     15     -15.9197      2.00000
     16     -15.8290      2.00000
     17     -15.7642      2.00000
     18     -15.7401      2.00000
     19     -15.7304      2.00000
     20     -15.7229      2.00000
     21     -15.6051      2.00000
     22     -15.5777      2.00000
     23     -15.5755      2.00000
     24     -15.5334      2.00000
     25     -15.4758      2.00000
     26     -15.4570      2.00000
     27     -15.4343      2.00000
     28     -15.4014      2.00000
     29     -15.3913      2.00000
     30     -15.3691      2.00000
     31     -15.3590      2.00000
     32     -15.3485      2.00000
     33     -15.3313      2.00000
     34     -15.3201      2.00000
     35     -15.2896      2.00000
     36     -15.2633      2.00000
     37     -15.1986      2.00000
     38     -15.1824      2.00000
     39     -15.1615      2.00000
     40     -15.1407      2.00000
     41     -15.1261      2.00000
     42     -15.0753      2.00000
     43     -15.0585      2.00000
     44     -14.9942      2.00000
     45     -14.8454      2.00000
     46     -14.8418      2.00000
     47     -14.8048      2.00000
     48     -14.6541      2.00000
     49     -10.5822      2.00000
     50     -10.5118      2.00000
     51     -10.1834      2.00000
     52     -10.1809      2.00000
     53      -9.9453      2.00000
     54      -9.7608      2.00000
     55      -9.6932      2.00000
     56      -9.6228      2.00000
     57      -9.6016      2.00000
     58      -9.4038      2.00000
     59      -9.2977      2.00000
     60      -9.2774      2.00000
     61      -9.0783      2.00000
     62      -9.0457      2.00000
     63      -8.9872      2.00000
     64      -8.8601      2.00000
     65      -8.7551      2.00000
     66      -8.6640      2.00000
     67      -2.5778      2.00000
     68      -2.4418      2.00000
     69      -2.2997      2.00000
     70      -2.2582      2.00000
     71      -2.0071      2.00000
     72      -1.8759      2.00000
     73      -1.7699      2.00000
     74      -1.6448      2.00000
     75      -1.6221      2.00000
     76      -1.5421      2.00000
     77      -1.4774      2.00000
     78      -1.4016      2.00000
     79      -1.2915      2.00000
     80      -1.2412      2.00000
     81      -1.1456      2.00000
     82      -1.0778      2.00000
     83      -1.0442      2.00000
     84      -0.8930      2.00000
     85      -0.8578      2.00000
     86      -0.8149      2.00000
     87      -0.7496      2.00000
     88      -0.7074      2.00000
     89      -0.6259      2.00000
     90      -0.6162      2.00000
     91      -0.5087      2.00000
     92      -0.4943      2.00000
     93      -0.3785      2.00000
     94      -0.2831      2.00000
     95      -0.2758      2.00000
     96      -0.2441      2.00000
     97      -0.1737      2.00000
     98      -0.1423      2.00000
     99      -0.0833      2.00000
    100      -0.0682      2.00000
    101      -0.0544      2.00000
    102       0.0087      2.00000
    103       0.1179      2.00000
    104       0.2228      2.00000
    105       0.2614      2.00000
    106       0.3031      2.00000
    107       0.3443      2.00000
    108       0.3640      2.00000
    109       0.3719      2.00000
    110       0.4389      2.00000
    111       0.4795      2.00000
    112       0.5727      2.00000
    113       0.6217      2.00000
    114       0.6779      2.00000
    115       0.8115      2.00000
    116       0.8831      2.00000
    117       1.0345      2.00000
    118       1.1108      2.00000
    119       1.3503      2.00000
    120       1.4017      2.00000
    121       2.0222      2.00052
    122       2.5293      1.44368
    123       2.5358      1.39462
    124       2.5416      1.34941
    125       2.5806      1.02874
    126       2.6263      0.65070
    127       2.6444      0.51356
    128       2.6509      0.46726
    129       2.6542      0.44423
    130       2.6566      0.42825
    131       2.6690      0.34767
    132       2.6762      0.30377
    133       2.6776      0.29579
    134       2.6907      0.22401
    135       2.6935      0.20965
    136       2.6982      0.18650
    137       2.7029      0.16469
    138       2.7097      0.13528
    139       2.7101      0.13321
    140       2.7125      0.12345
    141       2.7183      0.10101
    142       2.7230      0.08379
    143       2.7326      0.05197
    144       2.7445      0.01847
    145       2.7487      0.00819
    146       2.7533     -0.00198
    147       2.7577     -0.01108
    148       2.7610     -0.01743
    149       2.7719     -0.03534
    150       2.7735     -0.03758
    151       2.7748     -0.03933
    152       2.7786     -0.04422

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6129      2.00000
      2     -32.5887      2.00000
      3     -32.5271      2.00000
      4     -32.5219      2.00000
      5     -32.5018      2.00000
      6     -32.4835      2.00000
      7     -32.4722      2.00000
      8     -32.4571      2.00000
      9     -32.2028      2.00000
     10     -32.1740      2.00000
     11     -32.0472      2.00000
     12     -32.0170      2.00000
     13     -16.1623      2.00000
     14     -16.0914      2.00000
     15     -15.9204      2.00000
     16     -15.8518      2.00000
     17     -15.7592      2.00000
     18     -15.7279      2.00000
     19     -15.7064      2.00000
     20     -15.6920      2.00000
     21     -15.5800      2.00000
     22     -15.5642      2.00000
     23     -15.5511      2.00000
     24     -15.5399      2.00000
     25     -15.5203      2.00000
     26     -15.4709      2.00000
     27     -15.4618      2.00000
     28     -15.4026      2.00000
     29     -15.3961      2.00000
     30     -15.3734      2.00000
     31     -15.3557      2.00000
     32     -15.3496      2.00000
     33     -15.3360      2.00000
     34     -15.3260      2.00000
     35     -15.2974      2.00000
     36     -15.2303      2.00000
     37     -15.2136      2.00000
     38     -15.1992      2.00000
     39     -15.1535      2.00000
     40     -15.1348      2.00000
     41     -15.1088      2.00000
     42     -15.0839      2.00000
     43     -15.0682      2.00000
     44     -14.9825      2.00000
     45     -14.8744      2.00000
     46     -14.8647      2.00000
     47     -14.7968      2.00000
     48     -14.6974      2.00000
     49     -10.5379      2.00000
     50     -10.4900      2.00000
     51     -10.1736      2.00000
     52     -10.1685      2.00000
     53      -9.9028      2.00000
     54      -9.7835      2.00000
     55      -9.6764      2.00000
     56      -9.6358      2.00000
     57      -9.5902      2.00000
     58      -9.4271      2.00000
     59      -9.2939      2.00000
     60      -9.2298      2.00000
     61      -9.0967      2.00000
     62      -9.0537      2.00000
     63      -8.9728      2.00000
     64      -8.8724      2.00000
     65      -8.7978      2.00000
     66      -8.7111      2.00000
     67      -2.6168      2.00000
     68      -2.4964      2.00000
     69      -2.2262      2.00000
     70      -2.2126      2.00000
     71      -1.9697      2.00000
     72      -1.9251      2.00000
     73      -1.8149      2.00000
     74      -1.6866      2.00000
     75      -1.6716      2.00000
     76      -1.5819      2.00000
     77      -1.4561      2.00000
     78      -1.3617      2.00000
     79      -1.2707      2.00000
     80      -1.2453      2.00000
     81      -1.2317      2.00000
     82      -1.1761      2.00000
     83      -1.0703      2.00000
     84      -0.9454      2.00000
     85      -0.8698      2.00000
     86      -0.8190      2.00000
     87      -0.7536      2.00000
     88      -0.7373      2.00000
     89      -0.6719      2.00000
     90      -0.6293      2.00000
     91      -0.5485      2.00000
     92      -0.4386      2.00000
     93      -0.4169      2.00000
     94      -0.3848      2.00000
     95      -0.2991      2.00000
     96      -0.2263      2.00000
     97      -0.2029      2.00000
     98      -0.1230      2.00000
     99      -0.1090      2.00000
    100       0.0583      2.00000
    101       0.0844      2.00000
    102       0.1063      2.00000
    103       0.1447      2.00000
    104       0.2128      2.00000
    105       0.2496      2.00000
    106       0.2945      2.00000
    107       0.3052      2.00000
    108       0.3691      2.00000
    109       0.4023      2.00000
    110       0.4804      2.00000
    111       0.4889      2.00000
    112       0.5283      2.00000
    113       0.7213      2.00000
    114       0.7480      2.00000
    115       0.8083      2.00000
    116       0.9313      2.00000
    117       1.0932      2.00000
    118       1.1556      2.00000
    119       1.3010      2.00000
    120       1.3623      2.00000
    121       2.1949      2.01901
    122       2.5043      1.61880
    123       2.5116      1.57016
    124       2.5900      0.94929
    125       2.5930      0.92398
    126       2.6207      0.69508
    127       2.6313      0.61146
    128       2.6524      0.45673
    129       2.6596      0.40797
    130       2.6619      0.39292
    131       2.6659      0.36704
    132       2.6787      0.28949
    133       2.6818      0.27199
    134       2.6894      0.23079
    135       2.6935      0.20965
    136       2.7026      0.16604
    137       2.7046      0.15694
    138       2.7091      0.13780
    139       2.7106      0.13150
    140       2.7133      0.12045
    141       2.7164      0.10802
    142       2.7280      0.06666
    143       2.7343      0.04690
    144       2.7362      0.04117
    145       2.7443      0.01908
    146       2.7491      0.00741
    147       2.7508      0.00336
    148       2.7531     -0.00164
    149       2.7586     -0.01290
    150       2.7716     -0.03490
    151       2.7730     -0.03694
    152       2.7761     -0.04115

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6023      2.00000
      2     -32.5992      2.00000
      3     -32.5271      2.00000
      4     -32.5218      2.00000
      5     -32.4897      2.00000
      6     -32.4879      2.00000
      7     -32.4797      2.00000
      8     -32.4573      2.00000
      9     -32.2028      2.00000
     10     -32.1740      2.00000
     11     -32.0413      2.00000
     12     -32.0229      2.00000
     13     -16.1203      2.00000
     14     -16.1079      2.00000
     15     -15.8972      2.00000
     16     -15.8864      2.00000
     17     -15.7404      2.00000
     18     -15.7361      2.00000
     19     -15.6264      2.00000
     20     -15.6223      2.00000
     21     -15.6198      2.00000
     22     -15.6175      2.00000
     23     -15.5413      2.00000
     24     -15.5303      2.00000
     25     -15.4916      2.00000
     26     -15.4851      2.00000
     27     -15.4560      2.00000
     28     -15.4532      2.00000
     29     -15.4024      2.00000
     30     -15.3963      2.00000
     31     -15.3534      2.00000
     32     -15.3456      2.00000
     33     -15.3292      2.00000
     34     -15.3282      2.00000
     35     -15.3012      2.00000
     36     -15.2954      2.00000
     37     -15.1970      2.00000
     38     -15.1933      2.00000
     39     -15.1311      2.00000
     40     -15.1159      2.00000
     41     -15.1058      2.00000
     42     -15.0946      2.00000
     43     -15.0103      2.00000
     44     -14.9968      2.00000
     45     -14.9184      2.00000
     46     -14.9087      2.00000
     47     -14.7658      2.00000
     48     -14.7575      2.00000
     49     -10.4861      2.00000
     50     -10.4788      2.00000
     51     -10.1615      2.00000
     52     -10.1607      2.00000
     53      -9.8218      2.00000
     54      -9.7959      2.00000
     55      -9.6796      2.00000
     56      -9.6668      2.00000
     57      -9.5304      2.00000
     58      -9.5028      2.00000
     59      -9.2589      2.00000
     60      -9.2492      2.00000
     61      -9.0712      2.00000
     62      -9.0624      2.00000
     63      -8.9419      2.00000
     64      -8.9172      2.00000
     65      -8.8072      2.00000
     66      -8.7844      2.00000
     67      -2.6092      2.00000
     68      -2.5914      2.00000
     69      -2.1239      2.00000
     70      -2.1074      2.00000
     71      -2.0179      2.00000
     72      -2.0157      2.00000
     73      -1.7618      2.00000
     74      -1.7430      2.00000
     75      -1.7019      2.00000
     76      -1.6903      2.00000
     77      -1.4119      2.00000
     78      -1.3974      2.00000
     79      -1.3229      2.00000
     80      -1.2752      2.00000
     81      -1.2583      2.00000
     82      -1.2521      2.00000
     83      -0.9547      2.00000
     84      -0.9428      2.00000
     85      -0.9020      2.00000
     86      -0.8723      2.00000
     87      -0.7999      2.00000
     88      -0.7873      2.00000
     89      -0.6665      2.00000
     90      -0.6447      2.00000
     91      -0.5286      2.00000
     92      -0.5098      2.00000
     93      -0.4439      2.00000
     94      -0.4167      2.00000
     95      -0.2960      2.00000
     96      -0.2847      2.00000
     97      -0.0523      2.00000
     98      -0.0445      2.00000
     99      -0.0425      2.00000
    100      -0.0081      2.00000
    101       0.0279      2.00000
    102       0.0517      2.00000
    103       0.1761      2.00000
    104       0.1777      2.00000
    105       0.3060      2.00000
    106       0.3352      2.00000
    107       0.3708      2.00000
    108       0.3853      2.00000
    109       0.4859      2.00000
    110       0.4904      2.00000
    111       0.5524      2.00000
    112       0.5703      2.00000
    113       0.7248      2.00000
    114       0.7369      2.00000
    115       0.8899      2.00000
    116       0.9173      2.00000
    117       1.1084      2.00000
    118       1.1391      2.00000
    119       1.3163      2.00000
    120       1.3401      2.00000
    121       2.4327      1.95598
    122       2.4390      1.93660
    123       2.5555      1.23859
    124       2.5596      1.20442
    125       2.5901      0.94791
    126       2.5956      0.90209
    127       2.6382      0.55936
    128       2.6407      0.54063
    129       2.6553      0.43672
    130       2.6577      0.42075
    131       2.6638      0.38030
    132       2.6673      0.35839
    133       2.6913      0.22088
    134       2.6939      0.20749
    135       2.6962      0.19653
    136       2.6989      0.18344
    137       2.7075      0.14430
    138       2.7084      0.14080
    139       2.7145      0.11546
    140       2.7159      0.10992
    141       2.7208      0.09140
    142       2.7249      0.07719
    143       2.7320      0.05372
    144       2.7328      0.05120
    145       2.7469      0.01249
    146       2.7505      0.00413
    147       2.7570     -0.00975
    148       2.7597     -0.01512
    149       2.7649     -0.02436
    150       2.7663     -0.02672
    151       2.7696     -0.03192
    152       2.7761     -0.04104


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.338 -18.231   0.029  -0.146   0.043  -0.019   0.089  -0.025
-18.231   9.375  -0.014   0.070  -0.020   0.011  -0.054   0.016
  0.029  -0.014  13.359   0.002   0.002  -6.368  -0.002  -0.001
 -0.146   0.070   0.002  13.353   0.002  -0.002  -6.351  -0.003
  0.043  -0.020   0.002   0.002  13.350  -0.001  -0.003  -6.355
 -0.019   0.011  -6.368  -0.002  -0.001  14.247   0.003   0.003
  0.089  -0.054  -0.002  -6.351  -0.003   0.003  14.231   0.003
 -0.025   0.016  -0.001  -0.003  -6.355   0.003   0.003  14.231
  0.002   0.000   0.016  -0.002   0.008  -0.007   0.000  -0.005
  0.002  -0.000  -0.044   0.009  -0.002   0.020  -0.005   0.000
 -0.000   0.000  -0.005  -0.056  -0.008   0.003   0.025   0.003
  0.001  -0.000  -0.002   0.014  -0.046   0.000  -0.006   0.021
 -0.004   0.001  -0.010  -0.001   0.012   0.006   0.000  -0.005
 -0.004  -0.000  -0.030   0.003  -0.015   0.015  -0.001   0.009
 -0.004   0.000   0.084  -0.017   0.003  -0.043   0.010  -0.001
  0.002  -0.001   0.010   0.106   0.016  -0.006  -0.053  -0.007
 -0.002   0.001   0.003  -0.026   0.088  -0.001   0.013  -0.044
  0.009  -0.002   0.020   0.002  -0.023  -0.012  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010  -0.000   0.004   0.004  -0.001  -0.001
  0.002  -0.000  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.004   0.005  -0.007  -0.001  -0.001   0.000
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010  -0.000   0.004   0.004  -0.001  -0.001
  0.002  -0.000  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.004   0.005  -0.007  -0.001  -0.001   0.000
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.979  -0.055   0.001  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.055   0.614  -0.009  -0.151   0.031   0.002   0.028  -0.004  -0.011  -0.008  -0.049   0.075  -0.032  -0.002  -0.005  -0.008
  0.001  -0.009   2.021  -0.003  -0.007  -0.010   0.002   0.004   0.012  -0.081   0.014  -0.035   0.022  -0.001  -0.006   0.002
 -0.010  -0.151  -0.003   2.004   0.003   0.002   0.001  -0.003  -0.035   0.001  -0.088  -0.006  -0.002  -0.004  -0.001  -0.006
  0.003   0.031  -0.007   0.003   2.020   0.004  -0.002  -0.009  -0.004  -0.036  -0.032  -0.084   0.033  -0.001  -0.004  -0.002
 -0.001   0.002  -0.010   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.021  -0.004   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.028   0.002   0.001  -0.002  -0.000   0.004   0.001   0.013  -0.003   0.022   0.005   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.009  -0.001   0.001   0.006   0.000   0.014   0.011   0.023  -0.008   0.000   0.002   0.001
  0.007  -0.011   0.012  -0.035  -0.004  -0.005   0.013   0.000   0.372  -0.022   0.107   0.058   0.029   0.054  -0.004   0.019
  0.003  -0.008  -0.081   0.001  -0.036   0.021  -0.003   0.014  -0.022   0.352  -0.020   0.122   0.054  -0.004   0.052  -0.004
  0.012  -0.049   0.014  -0.088  -0.032  -0.004   0.022   0.011   0.107  -0.020   0.372   0.023   0.042   0.020  -0.004   0.050
 -0.005   0.075  -0.035  -0.006  -0.084   0.013   0.005   0.023   0.058   0.122   0.023   0.354   0.069   0.007   0.021   0.004
  0.001  -0.032   0.022  -0.002   0.033  -0.005   0.001  -0.008   0.029   0.054   0.042   0.069   0.481   0.005   0.011   0.005
  0.002  -0.002  -0.001  -0.004  -0.001  -0.001   0.002   0.000   0.054  -0.004   0.020   0.007   0.005   0.009  -0.001   0.003
  0.001  -0.005  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.004   0.052  -0.004   0.021   0.011  -0.001   0.008  -0.001
  0.001  -0.008   0.002  -0.006  -0.002  -0.001   0.003   0.001   0.019  -0.004   0.050   0.004   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.005   0.002   0.001   0.003   0.007   0.020   0.004   0.051   0.012   0.001   0.004   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.001   0.000  -0.001   0.005   0.011   0.005   0.013   0.066   0.001   0.002   0.001
 -0.013   0.027  -0.019   0.028  -0.063   0.010  -0.017   0.004  -0.150  -0.024  -0.153  -0.176  -0.286  -0.023  -0.005  -0.021
  0.033  -0.470   0.001  -0.005   0.001   0.012  -0.038  -0.010  -0.366   0.038  -0.173  -0.073   0.031  -0.058   0.010  -0.026
 -0.008   0.158  -0.150  -0.030   0.077   0.020   0.011  -0.041  -0.000  -0.382   0.031  -0.270  -0.234   0.002  -0.065   0.006
  0.000   0.111   0.020  -0.157  -0.027  -0.006   0.019   0.006   0.183   0.008  -0.121  -0.005  -0.009   0.028  -0.002  -0.018
  0.017  -0.243   0.079   0.056  -0.132  -0.042  -0.014   0.011  -0.056  -0.273  -0.026  -0.396  -0.270  -0.009  -0.045  -0.004
  0.001  -0.025   0.054  -0.004   0.078  -0.027   0.000  -0.031   0.022  -0.229  -0.000  -0.250  -0.233   0.003  -0.039   0.000
 -0.019   0.002   0.124   0.034  -0.006  -0.030  -0.018  -0.000  -0.144   0.194  -0.131   0.028   0.417  -0.026   0.034  -0.019
  0.013  -0.015   0.037  -0.033   0.071  -0.017   0.018  -0.006   0.214   0.037   0.149   0.207   0.312   0.029   0.007   0.023
 -0.037   0.511   0.002  -0.005  -0.013  -0.013   0.043   0.015   0.411  -0.054   0.188   0.092  -0.029   0.066  -0.011   0.028
  0.009  -0.171   0.179   0.036  -0.094  -0.029  -0.013   0.047   0.029   0.445  -0.053   0.308   0.252   0.000   0.075  -0.007
 -0.000  -0.095  -0.022   0.173   0.035   0.007  -0.023  -0.009  -0.227   0.003   0.179  -0.015   0.003  -0.033   0.003   0.025
 -0.019   0.273  -0.092  -0.060   0.148   0.046   0.015  -0.014   0.090   0.292  -0.032   0.467   0.298   0.012   0.048  -0.000
 -0.002   0.040  -0.065   0.005  -0.094   0.030  -0.001   0.036  -0.015   0.279   0.002   0.293   0.245  -0.003   0.045  -0.000
  0.019   0.002  -0.143  -0.039   0.002   0.036   0.020   0.002   0.188  -0.214   0.120  -0.009  -0.523   0.031  -0.038   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0444: real time      0.0453
    FORLOC:  cpu time      0.0021: real time      0.0022
    FORNL :  cpu time      0.7572: real time      0.7603
    STRESS:  cpu time      1.0953: real time      1.0956
    FORCOR:  cpu time      0.0205: real time      0.0205
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5851.69412  5902.08145-16064.50939     2.88393   -13.72419    46.45079
  Hartree 10637.08815 10655.19922 -8786.00794     1.62907    -7.15947    30.91313
  E(xc)   -1030.81811 -1030.86646 -1034.74084    -0.00626    -0.04639     0.07203
  Local  -21447.01448-21511.72353 19911.13868    -4.50032    21.04594   -77.44297
  n-local  2083.95253  2084.80397  2096.70931    -0.02566     0.03276     0.09984
  augment  -548.69959  -547.03175  -544.70730     0.03106     0.06477     0.04810
  Kinetic  3929.64231  3920.22375  3906.37207     0.15327     0.01488    -2.46397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.44442   -13.60271    -2.03477     0.16508     0.22830    -2.32305
  in kB     -13.33807   -17.37137    -2.59851     0.21082     0.29155    -2.96665
  external pressure =      -11.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.488E+02 -.540E+02 0.669E+03   0.465E+02 0.530E+02 -.662E+03   0.185E+01 0.179E+01 -.676E+01   0.699E-03 -.754E-02 0.785E-02
   -.804E+02 -.241E+02 -.660E+03   0.767E+02 0.256E+02 0.654E+03   0.369E+01 -.142E+01 0.606E+01   0.280E-02 -.389E-02 -.159E-01
   0.644E+02 -.213E+02 -.240E+02   -.615E+02 0.236E+02 0.221E+02   -.284E+01 -.230E+01 0.208E+01   -.250E-02 0.894E-02 -.128E-02
   -.508E+02 0.509E+02 0.659E+03   0.484E+02 -.500E+02 -.652E+03   0.188E+01 -.168E+01 -.655E+01   -.101E-02 -.172E-01 -.151E-02
   -.828E+02 0.168E+02 -.653E+03   0.790E+02 -.184E+02 0.648E+03   0.378E+01 0.151E+01 0.587E+01   -.422E-02 -.573E-02 0.852E-02
   0.696E+02 0.301E+02 -.379E+02   -.664E+02 -.323E+02 0.362E+02   -.313E+01 0.209E+01 0.172E+01   0.749E-03 -.271E-02 0.577E-02
   0.788E+01 -.140E+02 0.705E+03   -.786E+01 0.132E+02 -.697E+03   0.401E+00 0.332E+00 -.701E+01   0.355E-02 0.382E-01 -.393E-02
   0.195E+02 -.902E+01 -.651E+03   -.186E+02 0.765E+01 0.643E+03   -.941E+00 0.148E+01 0.718E+01   0.701E-03 0.248E-01 -.151E-02
   0.180E+02 -.138E+02 -.184E+02   -.180E+02 0.140E+02 0.179E+02   0.117E-02 -.174E+00 0.302E+00   0.416E-02 -.326E-01 0.114E-02
   0.122E+02 0.294E+02 0.703E+03   -.120E+02 -.286E+02 -.696E+03   0.172E+00 -.443E+00 -.699E+01   -.143E-02 0.270E-01 0.631E-02
   0.193E+02 0.230E+02 -.648E+03   -.185E+02 -.216E+02 0.641E+03   -.845E+00 -.156E+01 0.742E+01   -.196E-02 0.204E-01 0.500E-02
   0.150E+02 -.165E+02 0.372E+01   -.151E+02 0.161E+02 -.627E+01   0.198E+00 0.577E+00 0.282E+01   -.368E-02 -.274E-01 0.107E-02
   0.120E+02 -.543E+02 0.376E+03   -.116E+02 0.549E+02 -.376E+03   0.970E-01 -.100E+01 -.170E+00   0.902E-02 -.175E-01 -.993E-03
   0.480E+01 -.767E+02 -.369E+03   -.433E+01 0.764E+02 0.369E+03   -.408E+00 0.130E+00 0.147E+00   0.802E-02 -.164E-01 0.959E-03
   0.193E+01 -.142E+02 0.204E+02   -.246E+01 0.138E+02 -.203E+02   0.469E+00 0.338E+00 -.149E-01   -.312E-02 0.229E-01 0.237E-02
   -.753E+01 0.509E+02 0.373E+03   0.731E+01 -.511E+02 -.373E+03   0.101E+01 0.574E+00 -.221E-01   -.850E-02 -.154E-01 -.235E-02
   0.175E+02 0.578E+02 -.371E+03   -.167E+02 -.578E+02 0.370E+03   -.795E+00 0.432E+00 0.155E+00   -.743E-02 -.109E-01 0.417E-02
   0.331E+01 0.230E+02 0.160E+02   -.382E+01 -.227E+02 -.158E+02   0.442E+00 -.359E+00 -.271E+00   0.176E-02 0.800E-02 0.366E-03
   0.518E+02 0.144E+02 0.372E+03   -.527E+02 -.142E+02 -.372E+03   0.130E+01 0.586E+00 -.820E-01   -.565E-02 -.104E-01 0.781E-03
   0.801E+02 0.278E+02 -.372E+03   -.797E+02 -.272E+02 0.372E+03   -.498E+00 -.454E+00 -.341E-01   -.221E-02 -.651E-02 0.220E-02
   -.114E+02 0.283E+02 -.954E+01   0.117E+02 -.284E+02 0.947E+01   -.222E+00 0.339E-01 -.284E-03   -.438E-02 0.350E-02 0.128E-01
   0.498E+02 -.245E+02 0.378E+03   -.508E+02 0.242E+02 -.378E+03   0.139E+01 -.332E+00 -.182E+00   0.460E-02 -.129E-01 0.418E-02
   0.780E+02 -.216E+02 -.379E+03   -.777E+02 0.212E+02 0.379E+03   -.343E+00 0.283E+00 -.771E-01   0.569E-02 -.836E-02 -.564E-02
   -.881E+01 -.219E+02 -.319E+01   0.913E+01 0.220E+02 0.313E+01   -.309E+00 -.220E+00 0.632E-01   0.472E-03 0.249E-01 -.755E-02
   -.550E+02 -.349E+02 -.165E+02   0.542E+02 0.341E+02 0.165E+02   0.834E+00 0.770E+00 -.229E-01   -.102E-01 -.148E-01 -.771E-03
   -.211E+02 -.313E+02 0.328E+03   0.220E+02 0.322E+02 -.328E+03   -.172E+01 -.150E+01 -.166E+01   -.422E-02 0.237E-01 0.665E-02
   -.423E+02 -.650E+02 -.350E+03   0.427E+02 0.643E+02 0.350E+03   -.675E+00 0.519E+00 -.672E-01   0.655E-02 0.181E-01 -.453E-02
   -.580E+02 0.304E+02 -.162E+02   0.570E+02 -.296E+02 0.161E+02   0.927E+00 -.681E+00 0.323E-01   0.893E-02 -.734E-02 0.459E-02
   -.233E+02 0.372E+02 0.324E+03   0.242E+02 -.380E+02 -.323E+03   -.163E+01 0.146E+01 -.154E+01   0.885E-02 0.622E-02 -.799E-03
   -.381E+02 0.774E+02 -.350E+03   0.386E+02 -.764E+02 0.350E+03   -.737E+00 -.890E+00 -.740E-01   -.318E-02 -.187E-02 0.369E-02
 -----------------------------------------------------------------------------------------------
   -.335E+01 0.756E-01 -.237E+01   0.782E-13 0.995E-13 0.284E-12   0.336E+01 -.981E-01 0.232E+01   0.283E-02 0.698E-02 0.316E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.459742      0.783243      0.125664
      1.75250      4.57375      4.29879         0.035366      0.058449     -0.000104
      5.52271      3.25811      2.32419         0.067655     -0.005352      0.167622
      5.59290     10.85131      0.43811        -0.482398     -0.795237      0.216364
      5.46252     10.72540      4.29965        -0.018853     -0.127506     -0.031006
      1.81246     12.08583      2.35895         0.037370     -0.128196      0.008290
      0.94817      0.63679      0.43811         0.425281     -0.391529      0.616353
      1.01895      0.55840      4.09491        -0.035827      0.140380     -0.145710
      6.48643      7.01024      2.38789         0.026064      0.073397     -0.220267
      4.66562     14.69641      0.43811         0.345129      0.367659      0.647559
      4.74201     14.82630      4.07331        -0.016797     -0.141307     -0.004924
      2.76667      8.25283      2.25803         0.095966      0.181276      0.266670
      1.06958      7.21918      0.43811         0.505706     -0.445159      0.197230
      1.20524      7.20651      4.25310         0.072367     -0.165260     -0.167914
      6.33256      0.51502      2.22141        -0.068272     -0.067206      0.112118
      4.78703      8.11402      0.43811         0.781054      0.274374      0.284811
      4.90343      8.06449      4.28438        -0.006102      0.414663     -0.147086
      2.60678     14.83952      2.25394        -0.063423      0.034963     -0.037250
      2.71433     10.43072      0.43811         0.411952      0.741666      0.105643
      2.80889     10.62056      4.39131        -0.094740      0.123781     -0.063145
      4.68080     12.59549      2.34379         0.038011     -0.038484     -0.055021
      6.43178      4.90248      0.43811         0.431366     -0.615559      0.052264
      6.51588      4.70523      4.39557        -0.050220     -0.183491     -0.105148
      0.96218      2.75637      2.32414         0.005779     -0.064959     -0.005985
      3.54715      5.36815      2.38498        -0.002632     -0.074304     -0.049393
      3.75909      2.19525      0.43811        -0.757767     -0.648346     -1.022450
      3.49867      1.97296      4.67330        -0.258668     -0.200505      0.106805
      7.24980      9.93795      2.38362         0.007129      0.152680      0.024693
      0.04164     13.13795      0.43811        -0.708224      0.626854     -0.962813
     -0.22060     13.43933      4.70168        -0.262531      0.119012      0.086129
 -----------------------------------------------------------------------------------
    total drift:                                0.012979     -0.015505     -0.014445


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.73966970 eV

  energy  without entropy=     -189.31849187  energy(sigma->0) =     -189.59927709
 
 d Force = 0.1206185E+00[ 0.852E-01, 0.156E+00]  d Energy = 0.1204935E+00 0.125E-03
 d Force =-0.2958913E+02[-0.302E+02,-0.289E+02]  d Ewald  =-0.2959063E+02 0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0250: real time      0.0250


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -10.44442      0.16508     -2.32305
      0.16508    -13.60271      0.22830
     -2.32305      0.22830     -2.03477
  FORCES: max atom, RMS     0.440019    0.174412
  FORCE total and by dimension    0.955293    0.414663
  Stress total and by dimension   17.584413   13.602706
 Conjugate gradient step on ions:
 trial-energy change:   -0.120493  1 .order   -0.120618   -0.156001   -0.085235
  (g-gl).g = 0.947E-01      g.g   = 0.103E+00  gl.gl    = 0.510E+00
 g(Force)  = 0.103E+00   g(Stress)= 0.000E+00 ortho     =-0.450E-02
 gamma     =   0.18548
 trial     =   1.52093
 opt step  =   3.35285  (harmonic =   3.35285) maximal distance =0.06113573
 next E    =  -189.791126   (d E  =  -0.17195)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0052: real time      0.0158
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1998: real time      0.2001
     LOOP+:  cpu time     79.6150: real time     80.2175


--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0209
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.0012: real time      2.0154
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.0723: real time      2.0871

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.2545516E+00  (-0.4550191E+01)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.7881656 magnetization 

 Broyden mixing:
  rms(total) = 0.40695E+00    rms(broyden)= 0.40689E+00
  rms(prec ) = 0.43303E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12541.70555391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.61215243
  PAW double counting   =     19608.18914809   -19275.15143504
  entropy T*S    EENTRO =        -0.39075963
  eigenvalues    EBANDS =     -2249.86516433
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.48512573 eV

  energy without entropy =     -189.09436610  energy(sigma->0) =     -189.35487252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0321
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8571: real time      2.8703
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9297: real time      2.9540

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.2706576E+01  (-0.1579181E+01)
 number of electron     252.0000019 magnetization 
 augmentation part      -27.1249771 magnetization 

 Broyden mixing:
  rms(total) = 0.29869E+01    rms(broyden)= 0.29867E+01
  rms(prec ) = 0.40134E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0588
  0.0588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12539.39718090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.60092194
  PAW double counting   =     19662.33483251   -19329.21079885
  entropy T*S    EENTRO =        -0.33228337
  eigenvalues    EBANDS =     -2255.01367988
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.19170190 eV

  energy without entropy =     -191.85941853  energy(sigma->0) =     -192.08094077


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1931: real time      3.2039
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2631: real time      3.2855

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.1875384E+01  (-0.1537176E+01)
 number of electron     252.0000003 magnetization 
 augmentation part      -27.8137390 magnetization 

 Broyden mixing:
  rms(total) = 0.16662E+01    rms(broyden)= 0.16658E+01
  rms(prec ) = 0.22449E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0731
  0.1054  0.0408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12541.26577286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.62509381
  PAW double counting   =     19664.14692466   -19331.18718748
  entropy T*S    EENTRO =        -0.38972476
  eigenvalues    EBANDS =     -2251.07213819
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.31631816 eV

  energy without entropy =     -189.92659340  energy(sigma->0) =     -190.18640991


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0299
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1341: real time      3.1363
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2060: real time      3.2168

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.1701472E+00  (-0.7901804E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.4471445 magnetization 

 Broyden mixing:
  rms(total) = 0.14192E+01    rms(broyden)= 0.14189E+01
  rms(prec ) = 0.19847E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1000
  0.2195  0.0403  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12542.96460849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63749916
  PAW double counting   =     19665.41103616   -19332.52280779
  entropy T*S    EENTRO =        -0.24954481
  eigenvalues    EBANDS =     -2249.28423183
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14617095 eV

  energy without entropy =     -189.89662614  energy(sigma->0) =     -190.06298935


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0299: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9765: real time      3.0141
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0555: real time      3.0936

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.5336443E+00  (-0.8441732E+00)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.3593209 magnetization 

 Broyden mixing:
  rms(total) = 0.21585E+01    rms(broyden)= 0.21582E+01
  rms(prec ) = 0.29761E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1619
  0.5308  0.0440  0.0440  0.0286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12543.67343659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.65017568
  PAW double counting   =     19666.42260432   -19333.62142342
  entropy T*S    EENTRO =        -0.11344934
  eigenvalues    EBANDS =     -2249.17077258
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.67981528 eV

  energy without entropy =     -190.56636594  energy(sigma->0) =     -190.64199883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8622: real time      2.8898
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9340: real time      2.9733

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.4351673E+00  (-0.1441391E+01)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.5273141 magnetization 

 Broyden mixing:
  rms(total) = 0.28938E+01    rms(broyden)= 0.28937E+01
  rms(prec ) = 0.39186E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1602
  0.6514  0.0443  0.0443  0.0359  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12546.29174792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.70017246
  PAW double counting   =     19670.14957912   -19337.68889569
  entropy T*S    EENTRO =        -0.01066375
  eigenvalues    EBANDS =     -2246.79991349
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.11498261 eV

  energy without entropy =     -191.10431886  energy(sigma->0) =     -191.11142803


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9518: real time      2.9982
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0217: real time      3.0793

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.7902972E+00  (-0.9262003E+00)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.8552371 magnetization 

 Broyden mixing:
  rms(total) = 0.15590E+01    rms(broyden)= 0.15588E+01
  rms(prec ) = 0.20608E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1551
  0.7265  0.0425  0.0425  0.0477  0.0477  0.0240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12548.10930975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.72938493
  PAW double counting   =     19672.46499796   -19340.21360995
  entropy T*S    EENTRO =        -0.27942856
  eigenvalues    EBANDS =     -2243.74320673
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.32468545 eV

  energy without entropy =     -190.04525689  energy(sigma->0) =     -190.23154260


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0315: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8823: real time      2.8834
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9638: real time      2.9654

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4129856E+00  (-0.3755814E+00)
 number of electron     252.0000007 magnetization 
 augmentation part      -29.4120538 magnetization 

 Broyden mixing:
  rms(total) = 0.67934E+00    rms(broyden)= 0.67905E+00
  rms(prec ) = 0.93053E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1542
  0.7426  0.1371  0.0464  0.0464  0.0420  0.0420  0.0233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12548.50805590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.73921506
  PAW double counting   =     19673.23005299   -19341.04767865
  entropy T*S    EENTRO =        -0.23211821
  eigenvalues    EBANDS =     -2242.91960179
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.91169985 eV

  energy without entropy =     -189.67958164  energy(sigma->0) =     -189.83432711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0291
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8005: real time      2.8022
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8725: real time      2.8829

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1389721E+00  (-0.2025528E+00)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.9234076 magnetization 

 Broyden mixing:
  rms(total) = 0.11997E+01    rms(broyden)= 0.11995E+01
  rms(prec ) = 0.16630E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1523
  0.7393  0.2425  0.0465  0.0465  0.0439  0.0439  0.0329  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12547.26491767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.71548686
  PAW double counting   =     19671.07972976   -19338.75249535
  entropy T*S    EENTRO =        -0.34568647
  eigenvalues    EBANDS =     -2244.30927578
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05067200 eV

  energy without entropy =     -189.70498552  energy(sigma->0) =     -189.93544317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8111: real time      2.8252
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0444
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8814: real time      2.9066

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.1206686E+00  (-0.1791437E+00)
 number of electron     252.0000007 magnetization 
 augmentation part      -29.1297205 magnetization 

 Broyden mixing:
  rms(total) = 0.65076E+00    rms(broyden)= 0.65051E+00
  rms(prec ) = 0.87336E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1492
  0.7362  0.2940  0.0741  0.0468  0.0468  0.0454  0.0454  0.0231  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12545.84599092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.69291827
  PAW double counting   =     19668.65000365   -19336.18305998
  entropy T*S    EENTRO =        -0.28873782
  eigenvalues    EBANDS =     -2245.78162323
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93000336 eV

  energy without entropy =     -189.64126554  energy(sigma->0) =     -189.83375742


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7969: real time      2.7984
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8673: real time      2.8796

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.1055383E+00  (-0.6565291E-01)
 number of electron     252.0000007 magnetization 
 augmentation part      -29.0075548 magnetization 

 Broyden mixing:
  rms(total) = 0.36291E+00    rms(broyden)= 0.36276E+00
  rms(prec ) = 0.47570E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1442
  0.7243  0.2098  0.2098  0.0642  0.0464  0.0464  0.0444  0.0444  0.0230  0.0291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12543.93065865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.67719884
  PAW double counting   =     19667.05455285   -19334.49012194
  entropy T*S    EENTRO =        -0.36563355
  eigenvalues    EBANDS =     -2247.59628925
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.82446503 eV

  energy without entropy =     -189.45883149  energy(sigma->0) =     -189.70258719


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8620: real time      2.8633
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9343: real time      2.9468

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1625132E-01  (-0.3791883E-01)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.9703775 magnetization 

 Broyden mixing:
  rms(total) = 0.49441E+00    rms(broyden)= 0.49433E+00
  rms(prec ) = 0.65214E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1992
  0.6701  0.6701  0.5096  0.0696  0.0465  0.0465  0.0448  0.0448  0.0230  0.0364
  0.0293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12543.81605698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.67389857
  PAW double counting   =     19666.74211483   -19334.14592273
  entropy T*S    EENTRO =        -0.37520489
  eigenvalues    EBANDS =     -2247.74603180
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.84071635 eV

  energy without entropy =     -189.46551146  energy(sigma->0) =     -189.71564806


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0321
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7883: real time      2.7897
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8582: real time      2.8717

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.6193659E-01  (-0.6783521E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.8245743 magnetization 

 Broyden mixing:
  rms(total) = 0.78018E+00    rms(broyden)= 0.78009E+00
  rms(prec ) = 0.10377E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2215
  0.9148  0.9148  0.4425  0.0466  0.0466  0.0586  0.0548  0.0453  0.0453  0.0230
  0.0292  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12543.00561112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.65749641
  PAW double counting   =     19665.18217034   -19332.43593688
  entropy T*S    EENTRO =        -0.35252795
  eigenvalues    EBANDS =     -2248.77473040
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90265294 eV

  energy without entropy =     -189.55012499  energy(sigma->0) =     -189.78514362


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0322: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7878: real time      2.8196
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8694: real time      2.9016

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.9267170E-01  (-0.4699111E-01)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.7317480 magnetization 

 Broyden mixing:
  rms(total) = 0.36634E+00    rms(broyden)= 0.36622E+00
  rms(prec ) = 0.48763E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2219
  0.9574  0.9574  0.4448  0.1351  0.0465  0.0465  0.0670  0.0451  0.0451  0.0524
  0.0230  0.0293  0.0354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12542.55433197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.64599793
  PAW double counting   =     19663.85276989   -19331.00416261
  entropy T*S    EENTRO =        -0.41911730
  eigenvalues    EBANDS =     -2249.15762384
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.80998124 eV

  energy without entropy =     -189.39086394  energy(sigma->0) =     -189.67027547


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0327
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9687: real time      3.0010
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0404: real time      3.0845

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1310425E-01  (-0.2517863E-01)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.7702003 magnetization 

 Broyden mixing:
  rms(total) = 0.40798E+00    rms(broyden)= 0.40793E+00
  rms(prec ) = 0.53234E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2830
  1.3038  1.3038  0.4616  0.4616  0.0658  0.0465  0.0465  0.0452  0.0452  0.0230
  0.0496  0.0446  0.0293  0.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12542.43393138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.64489419
  PAW double counting   =     19663.50013208   -19330.63146633
  entropy T*S    EENTRO =        -0.39591353
  eigenvalues    EBANDS =     -2249.33328718
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.82308549 eV

  energy without entropy =     -189.42717196  energy(sigma->0) =     -189.69111431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0326
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7918: real time      2.7934
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8642: real time      2.8770

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.3713711E-02  (-0.2841861E-01)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.6872802 magnetization 

 Broyden mixing:
  rms(total) = 0.38941E+00    rms(broyden)= 0.38935E+00
  rms(prec ) = 0.52596E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2802
  1.3747  1.3747  0.4782  0.4782  0.0723  0.0465  0.0465  0.0564  0.0564  0.0450
  0.0450  0.0230  0.0293  0.0423  0.0349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12542.05961481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63079191
  PAW double counting   =     19660.58676082   -19327.55940466
  entropy T*S    EENTRO =        -0.39879830
  eigenvalues    EBANDS =     -2249.84559340
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.81937178 eV

  energy without entropy =     -189.42057348  energy(sigma->0) =     -189.68643901


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0316
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9643: real time      2.9669
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0360: real time      3.0497

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.1963143E-01  (-0.1585201E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.6637153 magnetization 

 Broyden mixing:
  rms(total) = 0.23177E+00    rms(broyden)= 0.23171E+00
  rms(prec ) = 0.31116E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3211
  1.5295  1.5295  0.5917  0.5917  0.3931  0.0747  0.0465  0.0465  0.0577  0.0577
  0.0451  0.0451  0.0230  0.0293  0.0348  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12541.83276312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.62685280
  PAW double counting   =     19659.54713195   -19326.47348819
  entropy T*S    EENTRO =        -0.40975630
  eigenvalues    EBANDS =     -2250.08420416
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79974035 eV

  energy without entropy =     -189.38998405  energy(sigma->0) =     -189.66315491


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8097: real time      2.8107
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8806: real time      2.8925

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.2964579E-02  (-0.7184571E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.6329239 magnetization 

 Broyden mixing:
  rms(total) = 0.16202E+00    rms(broyden)= 0.16200E+00
  rms(prec ) = 0.21075E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3694
  1.7014  1.7014  0.7428  0.7428  0.4449  0.4449  0.0746  0.0465  0.0465  0.0578
  0.0578  0.0451  0.0451  0.0230  0.0293  0.0348  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12541.75705492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.62755332
  PAW double counting   =     19657.83109456   -19324.71029897
  entropy T*S    EENTRO =        -0.42540449
  eigenvalues    EBANDS =     -2250.18915192
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79677577 eV

  energy without entropy =     -189.37137128  energy(sigma->0) =     -189.65497427


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0299
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9631: real time      2.9646
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0328: real time      3.0443

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.1930460E-02  (-0.2422433E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.6661686 magnetization 

 Broyden mixing:
  rms(total) = 0.14015E+00    rms(broyden)= 0.14014E+00
  rms(prec ) = 0.18326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4562
  2.8993  1.3755  0.9452  0.9452  0.5570  0.5570  0.4309  0.0746  0.0465  0.0465
  0.0578  0.0578  0.0451  0.0451  0.0230  0.0293  0.0348  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12542.00979788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63704727
  PAW double counting   =     19656.91340398   -19323.78437783
  entropy T*S    EENTRO =        -0.42026657
  eigenvalues    EBANDS =     -2249.95734093
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79484531 eV

  energy without entropy =     -189.37457874  energy(sigma->0) =     -189.65475645


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0300
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7716: real time      2.7991
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8410: real time      2.8789

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.2366570E-02  (-0.2215265E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.7116573 magnetization 

 Broyden mixing:
  rms(total) = 0.89493E-01    rms(broyden)= 0.89472E-01
  rms(prec ) = 0.11530E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5204
  3.7425  1.2676  1.0342  1.0342  0.6958  0.6958  0.4574  0.4574  0.0746  0.0465
  0.0465  0.0578  0.0578  0.0451  0.0451  0.0230  0.0293  0.0348  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12542.56742583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.65443187
  PAW double counting   =     19655.53048765   -19322.39561278
  entropy T*S    EENTRO =        -0.42128457
  eigenvalues    EBANDS =     -2249.41956173
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79247874 eV

  energy without entropy =     -189.37119417  energy(sigma->0) =     -189.65205055


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0321
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9515: real time      2.9598
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0217: real time      3.0415

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.6240089E-03  (-0.6953769E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.7255265 magnetization 

 Broyden mixing:
  rms(total) = 0.66011E-01    rms(broyden)= 0.66002E-01
  rms(prec ) = 0.85724E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5710
  4.1976  1.1767  1.1767  1.2107  0.8249  0.8249  0.5234  0.5234  0.4591  0.0746
  0.0465  0.0465  0.0578  0.0578  0.0451  0.0451  0.0230  0.0293  0.0348  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12542.81242385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.66266914
  PAW double counting   =     19654.85822178   -19321.71145043
  entropy T*S    EENTRO =        -0.41857236
  eigenvalues    EBANDS =     -2249.19678567
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79185473 eV

  energy without entropy =     -189.37328237  energy(sigma->0) =     -189.65233061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0316: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9235: real time      2.9289
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0473
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0058: real time      3.0148

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.5355393E-03  (-0.4784261E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.7528889 magnetization 

 Broyden mixing:
  rms(total) = 0.51078E-01    rms(broyden)= 0.51069E-01
  rms(prec ) = 0.69489E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5919
  4.3151  1.2695  1.2695  1.1448  0.9165  0.9165  0.5931  0.5931  0.4551  0.4551
  0.0746  0.0465  0.0465  0.0578  0.0578  0.0451  0.0451  0.0230  0.0293  0.0348
  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12543.05410196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.66888329
  PAW double counting   =     19654.38671796   -19321.24748031
  entropy T*S    EENTRO =        -0.41356209
  eigenvalues    EBANDS =     -2248.95826274
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79131919 eV

  energy without entropy =     -189.37775710  energy(sigma->0) =     -189.65346516


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0320
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7776: real time      2.7880
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8490: real time      2.8702

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.2431826E-03  (-0.1876242E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.7462661 magnetization 

 Broyden mixing:
  rms(total) = 0.32406E-01    rms(broyden)= 0.32398E-01
  rms(prec ) = 0.41988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  4.5168  1.4872  1.4872  0.9853  0.9853  1.0488  0.7042  0.7042  0.4788  0.4788
  0.4292  0.0746  0.0465  0.0465  0.0578  0.0578  0.0451  0.0451  0.0230  0.0293
  0.0348  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12543.00351078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.66851622
  PAW double counting   =     19654.21355641   -19321.06998527
  entropy T*S    EENTRO =        -0.41565878
  eigenvalues    EBANDS =     -2249.01048045
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79107601 eV

  energy without entropy =     -189.37541723  energy(sigma->0) =     -189.65252308


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2326: real time      2.2339
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3029: real time      2.3151

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.1403719E-03  (-0.9007093E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.7573299 magnetization 

 Broyden mixing:
  rms(total) = 0.18091E-01    rms(broyden)= 0.18085E-01
  rms(prec ) = 0.23745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6593
  4.5815  1.7424  1.7424  1.0248  1.0248  1.0265  0.7678  0.7678  0.5419  0.5419
  0.4850  0.4156  0.0746  0.0465  0.0465  0.0578  0.0578  0.0451  0.0451  0.0230
  0.0293  0.0348  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12543.09242028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.67006312
  PAW double counting   =     19654.37809818   -19321.24351603
  entropy T*S    EENTRO =        -0.41476779
  eigenvalues    EBANDS =     -2248.91487950
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79093564 eV

  energy without entropy =     -189.37616785  energy(sigma->0) =     -189.65267971


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0299: real time      0.0398
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.7811: real time      1.7818
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0444
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8618: real time      1.8725

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2603407E-04  (-0.3791804E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.7595010 magnetization 

 Broyden mixing:
  rms(total) = 0.16600E-01    rms(broyden)= 0.16598E-01
  rms(prec ) = 0.22217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  4.6063  2.1454  2.1454  1.0682  1.0682  1.0377  0.8304  0.8304  0.6380  0.6380
  0.4819  0.4819  0.4093  0.0746  0.0465  0.0465  0.0578  0.0578  0.0451  0.0451
  0.0230  0.0293  0.0348  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12543.11205713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.66969821
  PAW double counting   =     19654.63574911   -19321.50543842
  entropy T*S    EENTRO =        -0.41450772
  eigenvalues    EBANDS =     -2248.89084030
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79090960 eV

  energy without entropy =     -189.37640188  energy(sigma->0) =     -189.65274036


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7964: real time      1.8064
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8676: real time      1.8877

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.3434801E-04  (-0.2420817E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.7605935 magnetization 

 Broyden mixing:
  rms(total) = 0.97709E-02    rms(broyden)= 0.97675E-02
  rms(prec ) = 0.12821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7574
  4.9100  2.5300  2.5300  1.0996  1.0996  1.0044  0.9330  0.9330  0.7398  0.7398
  0.5137  0.5137  0.4815  0.4040  0.0746  0.0465  0.0465  0.0578  0.0578  0.0451
  0.0451  0.0230  0.0293  0.0348  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12543.09816787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.66831431
  PAW double counting   =     19655.09448466   -19321.96767501
  entropy T*S    EENTRO =        -0.41535133
  eigenvalues    EBANDS =     -2248.89896667
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79087525 eV

  energy without entropy =     -189.37552393  energy(sigma->0) =     -189.65242481


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0303
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6539: real time      1.6548
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7244: real time      1.7355

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1955000E-04  (-0.8606338E-05)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.7642240 magnetization 

 Broyden mixing:
  rms(total) = 0.41471E-02    rms(broyden)= 0.41426E-02
  rms(prec ) = 0.53047E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  4.8568  2.7162  2.7162  1.1067  1.1067  1.0758  0.9973  0.9973  0.7722  0.7722
  0.5553  0.5553  0.4939  0.4939  0.4031  0.0746  0.0465  0.0465  0.0578  0.0578
  0.0451  0.0451  0.0230  0.0293  0.0348  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12543.10394936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.66743630
  PAW double counting   =     19655.51604899   -19322.39209184
  entropy T*S    EENTRO =        -0.41436036
  eigenvalues    EBANDS =     -2248.89042610
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79085570 eV

  energy without entropy =     -189.37649535  energy(sigma->0) =     -189.65273559


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0295
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6413: real time      1.6632
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6678: real time      1.6980

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.5921982E-05  (-0.7084936E-06)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.7642240 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4273.34640456
  -Hartree energ DENC   =    -12543.10259225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.66692076
  PAW double counting   =     19655.69228862   -19322.56894884
  entropy T*S    EENTRO =        -0.41458570
  eigenvalues    EBANDS =     -2248.89041903
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79084978 eV

  energy without entropy =     -189.37626408  energy(sigma->0) =     -189.65265455


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8579       2 -81.8625       3 -81.8041       4 -81.8591       5 -81.8596
       6 -81.8192       7 -81.7571       8 -81.7787       9 -81.8633      10 -81.7561
      11 -81.7761      12 -81.8459      13 -88.3384      14 -88.3697      15 -89.8437
      16 -88.3219      17 -88.3311      18 -89.8155      19 -88.4241      20 -88.5203
      21 -89.4952      22 -88.4072      23 -88.4596      24 -89.5161      25 -89.0509
      26 -88.9115      27 -88.8584      28 -89.0691      29 -88.8964      30 -88.8332
 
 
 
 E-fermi :   2.5871     XC(G=0):  -6.7606     alpha+bet : -7.7536

 Fermi energy:         2.5870989997

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6048      2.00000
      2     -32.5703      2.00000
      3     -32.5184      2.00000
      4     -32.5134      2.00000
      5     -32.4930      2.00000
      6     -32.4761      2.00000
      7     -32.4697      2.00000
      8     -32.4508      2.00000
      9     -32.2058      2.00000
     10     -32.1740      2.00000
     11     -32.0547      2.00000
     12     -32.0139      2.00000
     13     -16.1962      2.00000
     14     -16.1138      2.00000
     15     -15.9266      2.00000
     16     -15.8339      2.00000
     17     -15.7664      2.00000
     18     -15.7414      2.00000
     19     -15.7326      2.00000
     20     -15.7257      2.00000
     21     -15.5993      2.00000
     22     -15.5789      2.00000
     23     -15.5490      2.00000
     24     -15.5135      2.00000
     25     -15.4647      2.00000
     26     -15.4579      2.00000
     27     -15.4468      2.00000
     28     -15.4315      2.00000
     29     -15.3978      2.00000
     30     -15.3540      2.00000
     31     -15.3441      2.00000
     32     -15.3286      2.00000
     33     -15.3206      2.00000
     34     -15.3157      2.00000
     35     -15.2662      2.00000
     36     -15.2534      2.00000
     37     -15.2154      2.00000
     38     -15.1917      2.00000
     39     -15.1574      2.00000
     40     -15.1481      2.00000
     41     -15.1448      2.00000
     42     -15.0768      2.00000
     43     -15.0574      2.00000
     44     -14.9940      2.00000
     45     -14.8457      2.00000
     46     -14.8429      2.00000
     47     -14.8033      2.00000
     48     -14.6580      2.00000
     49     -10.5976      2.00000
     50     -10.4861      2.00000
     51     -10.2002      2.00000
     52     -10.1758      2.00000
     53      -9.9208      2.00000
     54      -9.7617      2.00000
     55      -9.6936      2.00000
     56      -9.6275      2.00000
     57      -9.6068      2.00000
     58      -9.3794      2.00000
     59      -9.3552      2.00000
     60      -9.2672      2.00000
     61      -9.0889      2.00000
     62      -9.0286      2.00000
     63      -8.9998      2.00000
     64      -8.8745      2.00000
     65      -8.7700      2.00000
     66      -8.6700      2.00000
     67      -2.5851      2.00000
     68      -2.4242      2.00000
     69      -2.3259      2.00000
     70      -2.2690      2.00000
     71      -1.9963      2.00000
     72      -1.9064      2.00000
     73      -1.7769      2.00000
     74      -1.6754      2.00000
     75      -1.6414      2.00000
     76      -1.5892      2.00000
     77      -1.4678      2.00000
     78      -1.4529      2.00000
     79      -1.2321      2.00000
     80      -1.2025      2.00000
     81      -1.1812      2.00000
     82      -1.0855      2.00000
     83      -1.0524      2.00000
     84      -0.8911      2.00000
     85      -0.8324      2.00000
     86      -0.7991      2.00000
     87      -0.7311      2.00000
     88      -0.6515      2.00000
     89      -0.6304      2.00000
     90      -0.5619      2.00000
     91      -0.5336      2.00000
     92      -0.4991      2.00000
     93      -0.4278      2.00000
     94      -0.4105      2.00000
     95      -0.3215      2.00000
     96      -0.2348      2.00000
     97      -0.2057      2.00000
     98      -0.1791      2.00000
     99      -0.1245      2.00000
    100      -0.0549      2.00000
    101       0.0038      2.00000
    102       0.0251      2.00000
    103       0.0881      2.00000
    104       0.1247      2.00000
    105       0.2821      2.00000
    106       0.3070      2.00000
    107       0.3251      2.00000
    108       0.3360      2.00000
    109       0.4049      2.00000
    110       0.4585      2.00000
    111       0.4947      2.00000
    112       0.5949      2.00000
    113       0.6200      2.00000
    114       0.6368      2.00000
    115       0.7652      2.00000
    116       0.8449      2.00000
    117       1.0768      2.00000
    118       1.0930      2.00000
    119       1.3253      2.00000
    120       1.3829      2.00000
    121       2.0174      2.00043
    122       2.5161      1.56126
    123       2.5471      1.33148
    124       2.5520      1.29235
    125       2.5813      1.04903
    126       2.6254      0.68203
    127       2.6455      0.52820
    128       2.6497      0.49797
    129       2.6581      0.43907
    130       2.6634      0.40356
    131       2.6733      0.33996
    132       2.6770      0.31790
    133       2.6852      0.27013
    134       2.6888      0.25070
    135       2.7012      0.18749
    136       2.7042      0.17309
    137       2.7044      0.17210
    138       2.7058      0.16592
    139       2.7156      0.12384
    140       2.7221      0.09826
    141       2.7249      0.08810
    142       2.7316      0.06505
    143       2.7338      0.05807
    144       2.7481      0.01730
    145       2.7526      0.00641
    146       2.7542      0.00288
    147       2.7617     -0.01294
    148       2.7650     -0.01906
    149       2.7672     -0.02301
    150       2.7731     -0.03252
    151       2.7735     -0.03318
    152       2.7764     -0.03734

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5998      2.00000
      2     -32.5755      2.00000
      3     -32.5184      2.00000
      4     -32.5134      2.00000
      5     -32.4879      2.00000
      6     -32.4759      2.00000
      7     -32.4697      2.00000
      8     -32.4564      2.00000
      9     -32.2059      2.00000
     10     -32.1741      2.00000
     11     -32.0509      2.00000
     12     -32.0179      2.00000
     13     -16.1754      2.00000
     14     -16.1018      2.00000
     15     -15.9278      2.00000
     16     -15.8574      2.00000
     17     -15.7616      2.00000
     18     -15.7241      2.00000
     19     -15.7088      2.00000
     20     -15.6948      2.00000
     21     -15.5800      2.00000
     22     -15.5607      2.00000
     23     -15.5470      2.00000
     24     -15.5326      2.00000
     25     -15.4932      2.00000
     26     -15.4580      2.00000
     27     -15.4485      2.00000
     28     -15.4406      2.00000
     29     -15.4089      2.00000
     30     -15.3582      2.00000
     31     -15.3432      2.00000
     32     -15.3335      2.00000
     33     -15.3292      2.00000
     34     -15.3182      2.00000
     35     -15.2750      2.00000
     36     -15.2352      2.00000
     37     -15.2179      2.00000
     38     -15.2051      2.00000
     39     -15.1654      2.00000
     40     -15.1398      2.00000
     41     -15.1132      2.00000
     42     -15.0866      2.00000
     43     -15.0665      2.00000
     44     -14.9833      2.00000
     45     -14.8743      2.00000
     46     -14.8668      2.00000
     47     -14.7959      2.00000
     48     -14.7013      2.00000
     49     -10.5428      2.00000
     50     -10.4716      2.00000
     51     -10.1908      2.00000
     52     -10.1683      2.00000
     53      -9.8860      2.00000
     54      -9.7652      2.00000
     55      -9.6754      2.00000
     56      -9.6300      2.00000
     57      -9.6136      2.00000
     58      -9.4177      2.00000
     59      -9.3248      2.00000
     60      -9.2261      2.00000
     61      -9.0889      2.00000
     62      -9.0619      2.00000
     63      -8.9859      2.00000
     64      -8.8808      2.00000
     65      -8.8177      2.00000
     66      -8.7182      2.00000
     67      -2.6235      2.00000
     68      -2.4811      2.00000
     69      -2.2528      2.00000
     70      -2.2299      2.00000
     71      -1.9631      2.00000
     72      -1.9422      2.00000
     73      -1.8031      2.00000
     74      -1.6972      2.00000
     75      -1.6773      2.00000
     76      -1.6006      2.00000
     77      -1.5265      2.00000
     78      -1.4164      2.00000
     79      -1.2863      2.00000
     80      -1.2694      2.00000
     81      -1.1990      2.00000
     82      -1.1567      2.00000
     83      -1.0779      2.00000
     84      -0.9255      2.00000
     85      -0.8388      2.00000
     86      -0.8132      2.00000
     87      -0.7685      2.00000
     88      -0.6766      2.00000
     89      -0.6218      2.00000
     90      -0.6127      2.00000
     91      -0.5147      2.00000
     92      -0.4835      2.00000
     93      -0.4363      2.00000
     94      -0.4013      2.00000
     95      -0.3337      2.00000
     96      -0.3011      2.00000
     97      -0.2095      2.00000
     98      -0.1908      2.00000
     99      -0.0902      2.00000
    100       0.0121      2.00000
    101       0.0512      2.00000
    102       0.0668      2.00000
    103       0.1066      2.00000
    104       0.1431      2.00000
    105       0.2729      2.00000
    106       0.2961      2.00000
    107       0.3049      2.00000
    108       0.3511      2.00000
    109       0.4676      2.00000
    110       0.4947      2.00000
    111       0.5250      2.00000
    112       0.5481      2.00000
    113       0.6957      2.00000
    114       0.7467      2.00000
    115       0.8221      2.00000
    116       0.8963      2.00000
    117       1.0888      2.00000
    118       1.1459      2.00000
    119       1.2479      2.00000
    120       1.3331      2.00000
    121       2.1907      2.01693
    122       2.4904      1.72185
    123       2.5239      1.50619
    124       2.5930      0.94969
    125       2.5998      0.89282
    126       2.6310      0.63851
    127       2.6355      0.60363
    128       2.6516      0.48447
    129       2.6605      0.42270
    130       2.6654      0.39000
    131       2.6692      0.36603
    132       2.6787      0.30773
    133       2.6866      0.26261
    134       2.6959      0.21358
    135       2.6970      0.20811
    136       2.7061      0.16444
    137       2.7077      0.15746
    138       2.7098      0.14785
    139       2.7153      0.12471
    140       2.7170      0.11810
    141       2.7202      0.10550
    142       2.7235      0.09321
    143       2.7392      0.04143
    144       2.7438      0.02858
    145       2.7467      0.02087
    146       2.7554      0.00007
    147       2.7603     -0.01009
    148       2.7614     -0.01229
    149       2.7684     -0.02502
    150       2.7698     -0.02732
    151       2.7724     -0.03148
    152       2.7765     -0.03746

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5876      2.00000
      2     -32.5875      2.00000
      3     -32.5184      2.00000
      4     -32.5133      2.00000
      5     -32.4806      2.00000
      6     -32.4739      2.00000
      7     -32.4696      2.00000
      8     -32.4656      2.00000
      9     -32.2060      2.00000
     10     -32.1742      2.00000
     11     -32.0459      2.00000
     12     -32.0229      2.00000
     13     -16.1405      2.00000
     14     -16.1108      2.00000
     15     -15.9067      2.00000
     16     -15.8911      2.00000
     17     -15.7431      2.00000
     18     -15.7356      2.00000
     19     -15.6256      2.00000
     20     -15.6241      2.00000
     21     -15.6191      2.00000
     22     -15.6100      2.00000
     23     -15.5455      2.00000
     24     -15.5217      2.00000
     25     -15.4784      2.00000
     26     -15.4702      2.00000
     27     -15.4607      2.00000
     28     -15.4592      2.00000
     29     -15.3911      2.00000
     30     -15.3898      2.00000
     31     -15.3453      2.00000
     32     -15.3415      2.00000
     33     -15.3244      2.00000
     34     -15.3175      2.00000
     35     -15.2849      2.00000
     36     -15.2785      2.00000
     37     -15.2217      2.00000
     38     -15.2079      2.00000
     39     -15.1426      2.00000
     40     -15.1148      2.00000
     41     -15.1060      2.00000
     42     -15.0895      2.00000
     43     -15.0153      2.00000
     44     -14.9944      2.00000
     45     -14.9209      2.00000
     46     -14.9085      2.00000
     47     -14.7653      2.00000
     48     -14.7622      2.00000
     49     -10.4746      2.00000
     50     -10.4725      2.00000
     51     -10.1775      2.00000
     52     -10.1634      2.00000
     53      -9.8098      2.00000
     54      -9.7887      2.00000
     55      -9.6688      2.00000
     56      -9.6616      2.00000
     57      -9.5432      2.00000
     58      -9.5020      2.00000
     59      -9.2761      2.00000
     60      -9.2507      2.00000
     61      -9.0805      2.00000
     62      -9.0525      2.00000
     63      -8.9489      2.00000
     64      -8.9331      2.00000
     65      -8.8245      2.00000
     66      -8.7996      2.00000
     67      -2.6099      2.00000
     68      -2.5879      2.00000
     69      -2.1424      2.00000
     70      -2.1241      2.00000
     71      -2.0352      2.00000
     72      -2.0151      2.00000
     73      -1.7678      2.00000
     74      -1.7556      2.00000
     75      -1.6916      2.00000
     76      -1.6747      2.00000
     77      -1.4723      2.00000
     78      -1.4630      2.00000
     79      -1.3367      2.00000
     80      -1.3196      2.00000
     81      -1.2529      2.00000
     82      -1.2506      2.00000
     83      -0.9636      2.00000
     84      -0.9541      2.00000
     85      -0.8627      2.00000
     86      -0.8512      2.00000
     87      -0.7709      2.00000
     88      -0.7502      2.00000
     89      -0.6854      2.00000
     90      -0.6537      2.00000
     91      -0.5130      2.00000
     92      -0.4938      2.00000
     93      -0.4376      2.00000
     94      -0.4160      2.00000
     95      -0.2978      2.00000
     96      -0.2926      2.00000
     97      -0.1112      2.00000
     98      -0.0710      2.00000
     99      -0.0476      2.00000
    100      -0.0288      2.00000
    101       0.0160      2.00000
    102       0.0304      2.00000
    103       0.1383      2.00000
    104       0.1541      2.00000
    105       0.2327      2.00000
    106       0.2677      2.00000
    107       0.3892      2.00000
    108       0.4099      2.00000
    109       0.4819      2.00000
    110       0.4916      2.00000
    111       0.5737      2.00000
    112       0.5809      2.00000
    113       0.7530      2.00000
    114       0.7642      2.00000
    115       0.8623      2.00000
    116       0.8909      2.00000
    117       1.1034      2.00000
    118       1.1313      2.00000
    119       1.2929      2.00000
    120       1.3030      2.00000
    121       2.4242      1.98735
    122       2.4321      1.96671
    123       2.5619      1.21118
    124       2.5693      1.14989
    125       2.5926      0.95385
    126       2.5953      0.93082
    127       2.6459      0.52508
    128       2.6484      0.50760
    129       2.6600      0.42618
    130       2.6619      0.41372
    131       2.6688      0.36828
    132       2.6700      0.36080
    133       2.6954      0.21595
    134       2.6957      0.21452
    135       2.6999      0.19358
    136       2.7013      0.18707
    137       2.7027      0.18033
    138       2.7033      0.17716
    139       2.7179      0.11426
    140       2.7199      0.10675
    141       2.7285      0.07548
    142       2.7298      0.07102
    143       2.7361      0.05090
    144       2.7376      0.04638
    145       2.7545      0.00220
    146       2.7580     -0.00533
    147       2.7593     -0.00815
    148       2.7629     -0.01514
    149       2.7666     -0.02201
    150       2.7677     -0.02385
    151       2.7741     -0.03397
    152       2.7753     -0.03569

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6048      2.00000
      2     -32.5704      2.00000
      3     -32.5184      2.00000
      4     -32.5134      2.00000
      5     -32.4930      2.00000
      6     -32.4761      2.00000
      7     -32.4696      2.00000
      8     -32.4508      2.00000
      9     -32.2058      2.00000
     10     -32.1740      2.00000
     11     -32.0547      2.00000
     12     -32.0140      2.00000
     13     -16.1963      2.00000
     14     -16.1135      2.00000
     15     -15.9268      2.00000
     16     -15.8352      2.00000
     17     -15.7653      2.00000
     18     -15.7377      2.00000
     19     -15.7307      2.00000
     20     -15.7175      2.00000
     21     -15.6051      2.00000
     22     -15.5789      2.00000
     23     -15.5693      2.00000
     24     -15.5295      2.00000
     25     -15.4709      2.00000
     26     -15.4599      2.00000
     27     -15.4302      2.00000
     28     -15.3920      2.00000
     29     -15.3882      2.00000
     30     -15.3649      2.00000
     31     -15.3511      2.00000
     32     -15.3428      2.00000
     33     -15.3249      2.00000
     34     -15.3165      2.00000
     35     -15.2683      2.00000
     36     -15.2662      2.00000
     37     -15.2048      2.00000
     38     -15.1899      2.00000
     39     -15.1621      2.00000
     40     -15.1414      2.00000
     41     -15.1247      2.00000
     42     -15.0768      2.00000
     43     -15.0575      2.00000
     44     -14.9974      2.00000
     45     -14.8476      2.00000
     46     -14.8452      2.00000
     47     -14.8073      2.00000
     48     -14.6580      2.00000
     49     -10.5755      2.00000
     50     -10.5042      2.00000
     51     -10.1977      2.00000
     52     -10.1824      2.00000
     53      -9.9383      2.00000
     54      -9.7537      2.00000
     55      -9.7005      2.00000
     56      -9.6239      2.00000
     57      -9.5963      2.00000
     58      -9.4019      2.00000
     59      -9.2993      2.00000
     60      -9.2819      2.00000
     61      -9.0838      2.00000
     62      -9.0481      2.00000
     63      -9.0060      2.00000
     64      -8.8684      2.00000
     65      -8.7689      2.00000
     66      -8.6725      2.00000
     67      -2.5816      2.00000
     68      -2.4301      2.00000
     69      -2.3195      2.00000
     70      -2.2683      2.00000
     71      -2.0228      2.00000
     72      -1.8885      2.00000
     73      -1.7831      2.00000
     74      -1.6504      2.00000
     75      -1.6305      2.00000
     76      -1.5489      2.00000
     77      -1.4774      2.00000
     78      -1.4204      2.00000
     79      -1.3014      2.00000
     80      -1.2357      2.00000
     81      -1.1516      2.00000
     82      -1.0831      2.00000
     83      -1.0486      2.00000
     84      -0.9014      2.00000
     85      -0.8695      2.00000
     86      -0.8098      2.00000
     87      -0.7563      2.00000
     88      -0.7220      2.00000
     89      -0.6342      2.00000
     90      -0.6228      2.00000
     91      -0.5176      2.00000
     92      -0.5133      2.00000
     93      -0.3757      2.00000
     94      -0.2932      2.00000
     95      -0.2834      2.00000
     96      -0.2538      2.00000
     97      -0.1760      2.00000
     98      -0.1539      2.00000
     99      -0.0850      2.00000
    100      -0.0822      2.00000
    101      -0.0584      2.00000
    102       0.0103      2.00000
    103       0.1125      2.00000
    104       0.2116      2.00000
    105       0.2500      2.00000
    106       0.3055      2.00000
    107       0.3225      2.00000
    108       0.3595      2.00000
    109       0.3778      2.00000
    110       0.4301      2.00000
    111       0.4800      2.00000
    112       0.5672      2.00000
    113       0.6045      2.00000
    114       0.6559      2.00000
    115       0.8084      2.00000
    116       0.8693      2.00000
    117       1.0136      2.00000
    118       1.1040      2.00000
    119       1.3315      2.00000
    120       1.3633      2.00000
    121       2.0292      2.00058
    122       2.5279      1.47764
    123       2.5373      1.40742
    124       2.5504      1.30469
    125       2.5791      1.06749
    126       2.6274      0.66620
    127       2.6482      0.50882
    128       2.6564      0.45068
    129       2.6583      0.43744
    130       2.6608      0.42070
    131       2.6739      0.33654
    132       2.6778      0.31272
    133       2.6799      0.30051
    134       2.6946      0.22003
    135       2.6971      0.20732
    136       2.7003      0.19171
    137       2.7065      0.16285
    138       2.7115      0.14088
    139       2.7125      0.13645
    140       2.7159      0.12257
    141       2.7210      0.10245
    142       2.7256      0.08547
    143       2.7366      0.04914
    144       2.7493      0.01448
    145       2.7507      0.01106
    146       2.7573     -0.00398
    147       2.7624     -0.01418
    148       2.7646     -0.01844
    149       2.7731     -0.03257
    150       2.7765     -0.03748
    151       2.7795     -0.04141
    152       2.7815     -0.04392

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5998      2.00000
      2     -32.5754      2.00000
      3     -32.5184      2.00000
      4     -32.5133      2.00000
      5     -32.4878      2.00000
      6     -32.4759      2.00000
      7     -32.4697      2.00000
      8     -32.4563      2.00000
      9     -32.2059      2.00000
     10     -32.1741      2.00000
     11     -32.0509      2.00000
     12     -32.0178      2.00000
     13     -16.1754      2.00000
     14     -16.1014      2.00000
     15     -15.9282      2.00000
     16     -15.8582      2.00000
     17     -15.7587      2.00000
     18     -15.7264      2.00000
     19     -15.7025      2.00000
     20     -15.6899      2.00000
     21     -15.5830      2.00000
     22     -15.5596      2.00000
     23     -15.5452      2.00000
     24     -15.5381      2.00000
     25     -15.5189      2.00000
     26     -15.4752      2.00000
     27     -15.4563      2.00000
     28     -15.3965      2.00000
     29     -15.3936      2.00000
     30     -15.3629      2.00000
     31     -15.3516      2.00000
     32     -15.3430      2.00000
     33     -15.3344      2.00000
     34     -15.3146      2.00000
     35     -15.2750      2.00000
     36     -15.2364      2.00000
     37     -15.2070      2.00000
     38     -15.2044      2.00000
     39     -15.1648      2.00000
     40     -15.1364      2.00000
     41     -15.1092      2.00000
     42     -15.0850      2.00000
     43     -15.0673      2.00000
     44     -14.9857      2.00000
     45     -14.8769      2.00000
     46     -14.8680      2.00000
     47     -14.7988      2.00000
     48     -14.7011      2.00000
     49     -10.5299      2.00000
     50     -10.4820      2.00000
     51     -10.1877      2.00000
     52     -10.1714      2.00000
     53      -9.8943      2.00000
     54      -9.7752      2.00000
     55      -9.6769      2.00000
     56      -9.6297      2.00000
     57      -9.5980      2.00000
     58      -9.4257      2.00000
     59      -9.2977      2.00000
     60      -9.2344      2.00000
     61      -9.1015      2.00000
     62      -9.0557      2.00000
     63      -8.9882      2.00000
     64      -8.8777      2.00000
     65      -8.8174      2.00000
     66      -8.7223      2.00000
     67      -2.6209      2.00000
     68      -2.4892      2.00000
     69      -2.2427      2.00000
     70      -2.2316      2.00000
     71      -1.9779      2.00000
     72      -1.9324      2.00000
     73      -1.8224      2.00000
     74      -1.7033      2.00000
     75      -1.6791      2.00000
     76      -1.5908      2.00000
     77      -1.4661      2.00000
     78      -1.3709      2.00000
     79      -1.2717      2.00000
     80      -1.2532      2.00000
     81      -1.2297      2.00000
     82      -1.1814      2.00000
     83      -1.0783      2.00000
     84      -0.9488      2.00000
     85      -0.8780      2.00000
     86      -0.8326      2.00000
     87      -0.7689      2.00000
     88      -0.7403      2.00000
     89      -0.6697      2.00000
     90      -0.6456      2.00000
     91      -0.5558      2.00000
     92      -0.4460      2.00000
     93      -0.4200      2.00000
     94      -0.3956      2.00000
     95      -0.3030      2.00000
     96      -0.2234      2.00000
     97      -0.2077      2.00000
     98      -0.1382      2.00000
     99      -0.1173      2.00000
    100       0.0369      2.00000
    101       0.0771      2.00000
    102       0.1107      2.00000
    103       0.1388      2.00000
    104       0.2073      2.00000
    105       0.2406      2.00000
    106       0.2874      2.00000
    107       0.3065      2.00000
    108       0.3560      2.00000
    109       0.3992      2.00000
    110       0.4670      2.00000
    111       0.4864      2.00000
    112       0.5156      2.00000
    113       0.7114      2.00000
    114       0.7319      2.00000
    115       0.8046      2.00000
    116       0.9137      2.00000
    117       1.0765      2.00000
    118       1.1596      2.00000
    119       1.2726      2.00000
    120       1.3269      2.00000
    121       2.1958      2.01837
    122       2.5017      1.65512
    123       2.5138      1.57622
    124       2.5922      0.95705
    125       2.5976      0.91141
    126       2.6240      0.69357
    127       2.6343      0.61245
    128       2.6568      0.44788
    129       2.6627      0.40801
    130       2.6648      0.39395
    131       2.6702      0.35953
    132       2.6825      0.28577
    133       2.6862      0.26459
    134       2.6915      0.23602
    135       2.6967      0.20937
    136       2.7061      0.16452
    137       2.7080      0.15599
    138       2.7105      0.14484
    139       2.7140      0.13009
    140       2.7168      0.11873
    141       2.7207      0.10353
    142       2.7314      0.06565
    143       2.7371      0.04762
    144       2.7407      0.03713
    145       2.7485      0.01626
    146       2.7532      0.00520
    147       2.7543      0.00253
    148       2.7572     -0.00383
    149       2.7615     -0.01242
    150       2.7749     -0.03511
    151       2.7755     -0.03607
    152       2.7795     -0.04149

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5876      2.00000
      2     -32.5875      2.00000
      3     -32.5183      2.00000
      4     -32.5133      2.00000
      5     -32.4805      2.00000
      6     -32.4739      2.00000
      7     -32.4697      2.00000
      8     -32.4656      2.00000
      9     -32.2060      2.00000
     10     -32.1741      2.00000
     11     -32.0459      2.00000
     12     -32.0229      2.00000
     13     -16.1403      2.00000
     14     -16.1106      2.00000
     15     -15.9074      2.00000
     16     -15.8919      2.00000
     17     -15.7401      2.00000
     18     -15.7323      2.00000
     19     -15.6259      2.00000
     20     -15.6230      2.00000
     21     -15.6185      2.00000
     22     -15.6071      2.00000
     23     -15.5476      2.00000
     24     -15.5239      2.00000
     25     -15.4956      2.00000
     26     -15.4810      2.00000
     27     -15.4583      2.00000
     28     -15.4464      2.00000
     29     -15.3978      2.00000
     30     -15.3924      2.00000
     31     -15.3455      2.00000
     32     -15.3415      2.00000
     33     -15.3220      2.00000
     34     -15.3163      2.00000
     35     -15.2856      2.00000
     36     -15.2787      2.00000
     37     -15.2083      2.00000
     38     -15.1934      2.00000
     39     -15.1420      2.00000
     40     -15.1168      2.00000
     41     -15.1098      2.00000
     42     -15.0913      2.00000
     43     -15.0163      2.00000
     44     -14.9955      2.00000
     45     -14.9225      2.00000
     46     -14.9104      2.00000
     47     -14.7659      2.00000
     48     -14.7629      2.00000
     49     -10.4745      2.00000
     50     -10.4724      2.00000
     51     -10.1770      2.00000
     52     -10.1630      2.00000
     53      -9.8090      2.00000
     54      -9.7892      2.00000
     55      -9.6703      2.00000
     56      -9.6630      2.00000
     57      -9.5449      2.00000
     58      -9.5043      2.00000
     59      -9.2703      2.00000
     60      -9.2468      2.00000
     61      -9.0817      2.00000
     62      -9.0529      2.00000
     63      -8.9489      2.00000
     64      -8.9328      2.00000
     65      -8.8258      2.00000
     66      -8.8012      2.00000
     67      -2.6122      2.00000
     68      -2.5904      2.00000
     69      -2.1460      2.00000
     70      -2.1289      2.00000
     71      -2.0313      2.00000
     72      -2.0095      2.00000
     73      -1.7684      2.00000
     74      -1.7593      2.00000
     75      -1.7056      2.00000
     76      -1.6968      2.00000
     77      -1.4265      2.00000
     78      -1.4096      2.00000
     79      -1.3048      2.00000
     80      -1.2851      2.00000
     81      -1.2682      2.00000
     82      -1.2593      2.00000
     83      -0.9664      2.00000
     84      -0.9573      2.00000
     85      -0.9114      2.00000
     86      -0.8828      2.00000
     87      -0.8144      2.00000
     88      -0.7908      2.00000
     89      -0.6601      2.00000
     90      -0.6496      2.00000
     91      -0.5423      2.00000
     92      -0.5205      2.00000
     93      -0.4350      2.00000
     94      -0.4272      2.00000
     95      -0.2972      2.00000
     96      -0.2859      2.00000
     97      -0.0716      2.00000
     98      -0.0513      2.00000
     99      -0.0348      2.00000
    100      -0.0274      2.00000
    101       0.0206      2.00000
    102       0.0443      2.00000
    103       0.1590      2.00000
    104       0.1723      2.00000
    105       0.3063      2.00000
    106       0.3065      2.00000
    107       0.3686      2.00000
    108       0.3808      2.00000
    109       0.4805      2.00000
    110       0.4930      2.00000
    111       0.5440      2.00000
    112       0.5639      2.00000
    113       0.7136      2.00000
    114       0.7288      2.00000
    115       0.8686      2.00000
    116       0.8995      2.00000
    117       1.1047      2.00000
    118       1.1330      2.00000
    119       1.2957      2.00000
    120       1.3048      2.00000
    121       2.4284      1.97661
    122       2.4359      1.95574
    123       2.5587      1.23754
    124       2.5658      1.17915
    125       2.5938      0.94330
    126       2.5960      0.92503
    127       2.6433      0.54433
    128       2.6444      0.53640
    129       2.6577      0.44211
    130       2.6607      0.42118
    131       2.6683      0.37149
    132       2.6721      0.34745
    133       2.6955      0.21518
    134       2.6966      0.20991
    135       2.6994      0.19595
    136       2.7005      0.19051
    137       2.7098      0.14800
    138       2.7103      0.14604
    139       2.7189      0.11062
    140       2.7198      0.10689
    141       2.7248      0.08830
    142       2.7257      0.08504
    143       2.7362      0.05039
    144       2.7372      0.04741
    145       2.7546      0.00191
    146       2.7562     -0.00169
    147       2.7609     -0.01134
    148       2.7631     -0.01550
    149       2.7680     -0.02439
    150       2.7703     -0.02814
    151       2.7731     -0.03249
    152       2.7755     -0.03598


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.334 -18.228   0.031  -0.148   0.042  -0.020   0.090  -0.025
-18.228   9.373  -0.015   0.070  -0.020   0.012  -0.055   0.015
  0.031  -0.015  13.354   0.001   0.002  -6.366  -0.002  -0.001
 -0.148   0.070   0.001  13.348   0.002  -0.002  -6.349  -0.003
  0.042  -0.020   0.002   0.002  13.345  -0.001  -0.003  -6.352
 -0.020   0.012  -6.366  -0.002  -0.001  14.246   0.003   0.003
  0.090  -0.055  -0.002  -6.349  -0.003   0.003  14.229   0.003
 -0.025   0.015  -0.001  -0.003  -6.352   0.003   0.003  14.230
  0.002   0.000   0.016  -0.002   0.008  -0.007   0.000  -0.005
  0.002  -0.000  -0.045   0.009  -0.002   0.021  -0.005   0.000
 -0.000   0.000  -0.006  -0.056  -0.008   0.003   0.025   0.003
  0.001  -0.000  -0.002   0.013  -0.047   0.000  -0.006   0.021
 -0.004   0.001  -0.011  -0.001   0.012   0.006   0.000  -0.005
 -0.005  -0.000  -0.030   0.003  -0.016   0.015  -0.001   0.010
 -0.003   0.000   0.086  -0.018   0.003  -0.044   0.011  -0.001
  0.002  -0.001   0.011   0.107   0.015  -0.007  -0.053  -0.007
 -0.002   0.001   0.003  -0.026   0.089  -0.001   0.013  -0.045
  0.009  -0.002   0.022   0.002  -0.023  -0.013  -0.001   0.011
  0.001  -0.000  -0.003   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001   0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.002  -0.000  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001   0.000
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.978  -0.058   0.001  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.005   0.000   0.002   0.001   0.001
 -0.058   0.620  -0.007  -0.153   0.030   0.001   0.029  -0.004  -0.007  -0.010  -0.047   0.078  -0.030  -0.001  -0.005  -0.008
  0.001  -0.007   2.021  -0.003  -0.007  -0.010   0.002   0.004   0.013  -0.082   0.013  -0.036   0.021  -0.001  -0.006   0.002
 -0.010  -0.153  -0.003   2.004   0.003   0.002   0.001  -0.003  -0.035   0.002  -0.089  -0.007  -0.002  -0.004  -0.001  -0.006
  0.003   0.030  -0.007   0.003   2.020   0.004  -0.003  -0.009  -0.005  -0.037  -0.032  -0.085   0.032  -0.002  -0.004  -0.002
 -0.001   0.001  -0.010   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.022  -0.004   0.014  -0.005  -0.001   0.003  -0.001
 -0.006   0.029   0.002   0.001  -0.003  -0.000   0.004   0.001   0.014  -0.004   0.022   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.009  -0.001   0.001   0.006   0.001   0.014   0.011   0.024  -0.008   0.000   0.002   0.001
  0.007  -0.007   0.013  -0.035  -0.005  -0.005   0.014   0.001   0.377  -0.025   0.106   0.060   0.028   0.055  -0.004   0.019
  0.003  -0.010  -0.082   0.002  -0.037   0.022  -0.004   0.014  -0.025   0.359  -0.021   0.128   0.058  -0.004   0.054  -0.004
  0.012  -0.047   0.013  -0.089  -0.032  -0.004   0.022   0.011   0.106  -0.021   0.374   0.023   0.041   0.019  -0.004   0.050
 -0.005   0.078  -0.036  -0.007  -0.085   0.014   0.006   0.024   0.060   0.128   0.023   0.360   0.070   0.007   0.022   0.004
  0.000  -0.030   0.021  -0.002   0.032  -0.005   0.001  -0.008   0.028   0.058   0.041   0.070   0.481   0.005   0.011   0.005
  0.002  -0.001  -0.001  -0.004  -0.002  -0.001   0.002   0.000   0.055  -0.004   0.019   0.007   0.005   0.009  -0.001   0.003
  0.001  -0.005  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.004   0.054  -0.004   0.022   0.011  -0.001   0.009  -0.001
  0.001  -0.008   0.002  -0.006  -0.002  -0.001   0.003   0.001   0.019  -0.004   0.050   0.004   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.005   0.002   0.001   0.004   0.007   0.021   0.004   0.053   0.013   0.001   0.004   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.012   0.016  -0.018   0.028  -0.061   0.010  -0.018   0.003  -0.157  -0.024  -0.149  -0.182  -0.284  -0.024  -0.005  -0.021
  0.033  -0.486   0.001  -0.004   0.003   0.013  -0.040  -0.010  -0.383   0.043  -0.175  -0.074   0.034  -0.061   0.011  -0.026
 -0.007   0.161  -0.150  -0.029   0.077   0.019   0.012  -0.042  -0.001  -0.394   0.035  -0.276  -0.235   0.002  -0.067   0.006
  0.000   0.123   0.020  -0.157  -0.028  -0.007   0.020   0.006   0.193   0.001  -0.125  -0.003  -0.011   0.029  -0.003  -0.018
  0.017  -0.246   0.078   0.057  -0.132  -0.042  -0.015   0.010  -0.054  -0.280  -0.029  -0.402  -0.271  -0.008  -0.046  -0.004
  0.001  -0.022   0.054  -0.003   0.080  -0.029   0.000  -0.032   0.025  -0.245   0.001  -0.261  -0.242   0.004  -0.042   0.000
 -0.019  -0.007   0.122   0.034  -0.004  -0.030  -0.019   0.000  -0.152   0.204  -0.128   0.030   0.420  -0.027   0.036  -0.019
  0.012  -0.003   0.036  -0.034   0.069  -0.017   0.019  -0.005   0.222   0.038   0.144   0.215   0.311   0.030   0.007   0.022
 -0.037   0.530   0.002  -0.006  -0.014  -0.015   0.045   0.015   0.431  -0.059   0.191   0.094  -0.032   0.069  -0.013   0.029
  0.008  -0.175   0.179   0.036  -0.093  -0.028  -0.014   0.047   0.030   0.459  -0.060   0.316   0.252   0.000   0.077  -0.008
 -0.000  -0.110  -0.022   0.174   0.036   0.008  -0.024  -0.009  -0.238   0.009   0.181  -0.017   0.005  -0.035   0.004   0.025
 -0.019   0.276  -0.091  -0.061   0.148   0.046   0.015  -0.014   0.090   0.300  -0.031   0.475   0.299   0.011   0.050  -0.000
 -0.002   0.037  -0.066   0.004  -0.096   0.032  -0.001   0.037  -0.018   0.297   0.001   0.305   0.255  -0.003   0.049  -0.000
  0.019   0.011  -0.140  -0.040   0.000   0.035   0.021   0.002   0.197  -0.225   0.117  -0.010  -0.527   0.032  -0.040   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0435: real time      0.0435
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.7562: real time      0.7644
    STRESS:  cpu time      1.0823: real time      1.1279
    FORCOR:  cpu time      0.0205: real time      0.0206
    FORHAR:  cpu time      0.0063: real time      0.0063
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5875.54354  5928.42114-16077.35666     7.25666   -19.95749    59.99048
  Hartree 10661.27072 10679.68758 -8797.68895     4.19373    -9.76483    37.75542
  E(xc)   -1031.08364 -1031.11255 -1034.95377     0.00199    -0.07094     0.12176
  Local  -21495.30677-21562.91960 19934.75489   -11.50450    29.82729   -97.99828
  n-local  2084.59986  2085.15625  2096.86637    -0.11457     0.27089    -0.26813
  augment  -549.02098  -547.36836  -545.03048     0.04281     0.08251    -0.01357
  Kinetic  3930.93906  3921.89222  3908.99021     0.26352    -0.65228    -1.97602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.34756   -12.53266    -0.70774     0.13964    -0.26483    -2.38834
  in kB     -11.93732   -16.00486    -0.90383     0.17833    -0.33821    -3.05004
  external pressure =       -9.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.502E+02 -.565E+02 0.668E+03   0.480E+02 0.554E+02 -.661E+03   0.185E+01 0.191E+01 -.685E+01   0.182E-02 -.105E-01 0.333E-01
   -.776E+02 -.296E+02 -.661E+03   0.741E+02 0.311E+02 0.654E+03   0.346E+01 -.131E+01 0.608E+01   0.234E-02 -.151E-01 -.203E-01
   0.672E+02 -.311E+02 -.304E+02   -.642E+02 0.332E+02 0.287E+02   -.299E+01 -.197E+01 0.179E+01   -.811E-03 0.253E-01 0.148E-01
   -.520E+02 0.529E+02 0.664E+03   0.497E+02 -.519E+02 -.657E+03   0.187E+01 -.176E+01 -.680E+01   -.405E-02 -.260E-01 0.391E-02
   -.869E+02 0.157E+02 -.657E+03   0.831E+02 -.177E+02 0.651E+03   0.389E+01 0.202E+01 0.592E+01   -.270E-02 -.159E-01 0.148E-01
   0.732E+02 0.225E+02 -.429E+02   -.700E+02 -.250E+02 0.412E+02   -.324E+01 0.249E+01 0.157E+01   0.154E-02 0.344E-02 0.149E-01
   0.101E+02 -.146E+02 0.708E+03   -.100E+02 0.139E+02 -.700E+03   0.243E+00 0.235E+00 -.740E+01   0.871E-02 0.691E-01 0.517E-02
   0.203E+02 -.364E+01 -.646E+03   -.193E+02 0.265E+01 0.639E+03   -.108E+01 0.959E+00 0.729E+01   0.313E-02 0.696E-01 0.352E-02
   0.243E+02 -.996E+01 -.173E+02   -.239E+02 0.100E+02 0.160E+02   -.591E+00 0.637E-01 0.147E+01   0.155E-01 -.706E-01 0.142E-01
   0.118E+02 0.289E+02 0.709E+03   -.116E+02 -.281E+02 -.701E+03   0.182E+00 -.501E+00 -.745E+01   -.827E-02 0.585E-01 0.206E-02
   0.269E+02 0.208E+02 -.648E+03   -.257E+02 -.196E+02 0.641E+03   -.141E+01 -.150E+01 0.755E+01   -.250E-03 0.527E-01 0.427E-02
   0.178E+02 -.520E+01 -.712E-01   -.177E+02 0.505E+01 -.215E+01   -.919E-01 0.232E+00 0.249E+01   -.121E-01 -.685E-01 0.144E-01
   0.565E+01 -.541E+02 0.377E+03   -.550E+01 0.545E+02 -.377E+03   0.442E+00 -.827E+00 -.315E+00   0.134E-01 -.348E-01 0.585E-02
   0.799E+01 -.726E+02 -.367E+03   -.754E+01 0.724E+02 0.367E+03   -.445E+00 0.539E-01 0.199E+00   0.143E-01 -.487E-01 -.900E-04
   -.233E+01 -.158E+02 0.215E+02   0.169E+01 0.153E+02 -.214E+02   0.837E+00 0.425E+00 -.820E-01   0.419E-02 0.392E-01 0.356E-02
   -.530E+01 0.526E+02 0.374E+03   0.512E+01 -.529E+02 -.374E+03   0.985E+00 0.606E+00 -.202E+00   -.158E-01 -.433E-01 0.113E-02
   0.111E+02 0.690E+02 -.368E+03   -.105E+02 -.686E+02 0.368E+03   -.436E+00 -.108E+00 -.187E+00   -.122E-01 -.352E-01 0.452E-02
   0.476E+01 0.253E+02 0.168E+02   -.523E+01 -.249E+02 -.168E+02   0.393E+00 -.459E+00 0.169E+00   -.359E-02 0.259E-01 0.270E-02
   0.525E+02 0.146E+02 0.375E+03   -.534E+02 -.145E+02 -.375E+03   0.129E+01 0.605E+00 -.203E+00   -.172E-01 -.208E-01 0.184E-02
   0.813E+02 0.279E+02 -.377E+03   -.810E+02 -.273E+02 0.376E+03   -.502E+00 -.593E+00 0.213E+00   -.103E-01 -.150E-01 0.476E-02
   -.103E+02 0.271E+02 -.834E+01   0.106E+02 -.272E+02 0.816E+01   -.349E+00 0.129E+00 0.267E+00   -.995E-02 0.192E-01 0.152E-01
   0.519E+02 -.213E+02 0.376E+03   -.528E+02 0.211E+02 -.376E+03   0.134E+01 -.526E+00 -.158E+00   0.890E-02 -.168E-01 0.904E-02
   0.754E+02 -.277E+02 -.378E+03   -.753E+02 0.272E+02 0.378E+03   0.313E-01 0.336E+00 -.480E-01   0.240E-01 -.135E-01 -.525E-02
   -.896E+01 -.267E+02 -.232E+01   0.929E+01 0.268E+02 0.215E+01   -.372E+00 -.140E+00 0.281E+00   0.900E-02 0.420E-01 0.152E-01
   -.570E+02 -.360E+02 -.168E+02   0.562E+02 0.352E+02 0.167E+02   0.828E+00 0.703E+00 0.149E+00   -.274E-01 -.265E-01 0.144E-01
   -.214E+02 -.342E+02 0.328E+03   0.224E+02 0.350E+02 -.328E+03   -.170E+01 -.149E+01 -.168E+01   -.602E-02 0.304E-01 0.942E-02
   -.459E+02 -.661E+02 -.353E+03   0.461E+02 0.653E+02 0.353E+03   -.374E+00 0.653E+00 -.586E-01   -.120E-01 0.438E-01 -.490E-02
   -.585E+02 0.326E+02 -.188E+02   0.576E+02 -.317E+02 0.188E+02   0.993E+00 -.754E+00 0.562E-01   0.230E-01 -.247E-01 0.168E-01
   -.247E+02 0.374E+02 0.324E+03   0.256E+02 -.382E+02 -.323E+03   -.160E+01 0.142E+01 -.152E+01   0.145E-01 0.241E-01 -.196E-02
   -.440E+02 0.778E+02 -.352E+03   0.442E+02 -.767E+02 0.352E+03   -.377E+00 -.968E+00 -.420E-01   0.952E-02 0.135E-01 0.717E-02
 -----------------------------------------------------------------------------------------------
   -.309E+01 0.405E-01 -.269E+01   0.163E-12 -.242E-12 -.114E-12   0.310E+01 -.748E-01 0.248E+01   0.111E-01 0.308E-01 0.204E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.400918      0.792537      0.064718
      1.76489      4.56804      4.30481        -0.103971      0.101519     -0.139634
      5.53182      3.23433      2.33148         0.002713      0.237047      0.079109
      5.59290     10.85131      0.43811        -0.430419     -0.783952      0.104089
      5.45458     10.72290      4.29480         0.043399     -0.034260     -0.010401
      1.81673     12.07155      2.36182         0.000310      0.071977     -0.134088
      0.94817      0.63679      0.43811         0.341750     -0.371806      0.501288
      1.02303      0.57170      4.06725        -0.093074      0.042896     -0.126427
      6.51387      7.01776      2.33270        -0.199562      0.060687      0.117021
      4.66562     14.69641      0.43811         0.341515      0.334967      0.443987
      4.75389     14.81692      4.05897        -0.223771     -0.210817      0.065066
      2.78424      8.27976      2.26276         0.041279      0.017406      0.280775
      1.06958      7.21918      0.43811         0.603247     -0.367084      0.132297
      1.21519      7.20528      4.22681         0.017728     -0.208754     -0.117950
      6.30954      0.50977      2.20998         0.209878     -0.012758      0.084339
      4.78703      8.11402      0.43811         0.787908      0.291580      0.193613
      4.89237      8.09790      4.28059         0.138590      0.214695     -0.299992
      2.60971     14.83750      2.21471        -0.084789     -0.030112      0.223257
      2.71433     10.43072      0.43811         0.394961      0.731918      0.064979
      2.80718     10.63604      4.38234        -0.151525      0.080307      0.038407
      4.69270     12.58961      2.31673        -0.043927      0.019622      0.102230
      6.43178      4.90248      0.43811         0.430228     -0.675757      0.062427
      6.49824      4.68861      4.39301         0.131470     -0.160301     -0.097983
      0.97059      2.75264      2.30190        -0.037419     -0.048434      0.129807
      3.55069      5.36840      2.36902        -0.025815     -0.123867      0.038757
      3.75909      2.19525      0.43811        -0.732327     -0.637472     -1.041177
      3.45731      1.93957      4.69742        -0.172143     -0.127363      0.091614
      7.24559      9.95083      2.37940         0.067872      0.094382      0.030462
      0.04164     13.13795      0.43811        -0.688677      0.614666     -0.968398
     -0.26272     13.46691      4.72202        -0.164511      0.086532      0.087809
 -----------------------------------------------------------------------------------
    total drift:                                0.014196     -0.003551     -0.008530


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.79084978 eV

  energy  without entropy=     -189.37626408  energy(sigma->0) =     -189.65265455
 
 d Force = 0.5106411E-01[-0.535E-03, 0.103E+00]  d Energy = 0.5118009E-01-0.116E-03
 d Force =-0.3733909E+02[-0.383E+02,-0.364E+02]  d Ewald  =-0.3734159E+02 0.251E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0248: real time      0.0248


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -9.34756      0.13964     -2.38834
      0.13964    -12.53266     -0.26483
     -2.38834     -0.26483     -0.70774
  FORCES: max atom, RMS     0.394076    0.178917
  FORCE total and by dimension    0.979966    0.299992
  Stress total and by dimension   16.016645   12.532658


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0068: real time      0.0145
    FEWALD:  cpu time      0.0007: real time      0.0008
    ORTHCH:  cpu time      0.1954: real time      0.1971
     LOOP+:  cpu time     78.8725: real time     79.5263


--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0210
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.9122: real time      1.9211
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0480: real time      0.0494
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9878: real time      1.9987

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1189124E+00  (-0.2211185E+01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7556645 magnetization 

 Broyden mixing:
  rms(total) = 0.30936E+00    rms(broyden)= 0.30933E+00
  rms(prec ) = 0.31680E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12584.65784254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.90749066
  PAW double counting   =     19655.81779636   -19322.69517246
  entropy T*S    EENTRO =        -0.40308477
  eigenvalues    EBANDS =     -2250.94051275
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.67194328 eV

  energy without entropy =     -189.26885851  energy(sigma->0) =     -189.53758169


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0370: real time      0.0382
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time      2.7469: real time      2.7493
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8359: real time      2.8395

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.8514653E+00  (-0.4101648E+00)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.2013205 magnetization 

 Broyden mixing:
  rms(total) = 0.21922E+01    rms(broyden)= 0.21920E+01
  rms(prec ) = 0.30372E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0415
  0.0415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12584.71948731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.90923964
  PAW double counting   =     19698.06522499   -19364.94122292
  entropy T*S    EENTRO =        -0.25794873
  eigenvalues    EBANDS =     -2251.87859645
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.52340857 eV

  energy without entropy =     -190.26545984  energy(sigma->0) =     -190.43742566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0294
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0933: real time      3.1042
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0451
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1633: real time      3.1845

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.4748634E+00  (-0.5695415E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6615069 magnetization 

 Broyden mixing:
  rms(total) = 0.90289E+00    rms(broyden)= 0.90251E+00
  rms(prec ) = 0.12552E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1028
  0.1788  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12584.83526269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.91770387
  PAW double counting   =     19698.56112661   -19365.48423892
  entropy T*S    EENTRO =        -0.28610170
  eigenvalues    EBANDS =     -2251.22115457
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04854519 eV

  energy without entropy =     -189.76244349  energy(sigma->0) =     -189.95317796


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0312
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      3.1556: real time      3.2023
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2243: real time      3.2828

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.4520176E+00  (-0.5737353E+00)
 number of electron     251.9999986 magnetization 
 augmentation part      -27.9386057 magnetization 

 Broyden mixing:
  rms(total) = 0.17828E+01    rms(broyden)= 0.17825E+01
  rms(prec ) = 0.25725E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2073
  0.5630  0.0294  0.0294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12585.29815100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.92046478
  PAW double counting   =     19699.22069678   -19366.16439764
  entropy T*S    EENTRO =        -0.36649970
  eigenvalues    EBANDS =     -2251.11205821
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.50056278 eV

  energy without entropy =     -190.13406308  energy(sigma->0) =     -190.37839621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0335
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8435: real time      2.8451
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9150: real time      2.9288

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.5527514E+00  (-0.7127383E+00)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.0981743 magnetization 

 Broyden mixing:
  rms(total) = 0.32764E+01    rms(broyden)= 0.32762E+01
  rms(prec ) = 0.43488E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1985
  0.7086  0.0324  0.0324  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12588.03620185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.96413037
  PAW double counting   =     19703.43162662   -19370.63477965
  entropy T*S    EENTRO =        -0.04065775
  eigenvalues    EBANDS =     -2249.03681413
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.05331417 eV

  energy without entropy =     -191.01265642  energy(sigma->0) =     -191.03976159


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8850: real time      2.8867
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9549: real time      2.9680

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.7140274E+00  (-0.9346547E+00)
 number of electron     251.9999983 magnetization 
 augmentation part      -28.6209816 magnetization 

 Broyden mixing:
  rms(total) = 0.18124E+01    rms(broyden)= 0.18121E+01
  rms(prec ) = 0.24267E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1774
  0.7646  0.0373  0.0373  0.0240  0.0240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12589.53862674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.98964962
  PAW double counting   =     19706.03674885   -19373.42622750
  entropy T*S    EENTRO =        -0.27019930
  eigenvalues    EBANDS =     -2246.43001396
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.33928681 eV

  energy without entropy =     -190.06908751  energy(sigma->0) =     -190.24922038


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8885: real time      2.8909
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9582: real time      2.9728

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.3412008E+00  (-0.4290532E+00)
 number of electron     251.9999985 magnetization 
 augmentation part      -29.0501767 magnetization 

 Broyden mixing:
  rms(total) = 0.80716E+00    rms(broyden)= 0.80687E+00
  rms(prec ) = 0.10647E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1597
  0.7779  0.0479  0.0479  0.0319  0.0319  0.0210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12590.33777173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.99654309
  PAW double counting   =     19706.94303030   -19374.35912198
  entropy T*S    EENTRO =        -0.29165189
  eigenvalues    EBANDS =     -2245.24849599
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.99808599 eV

  energy without entropy =     -189.70643410  energy(sigma->0) =     -189.90086869


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9231: real time      2.9369
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0446
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9931: real time      3.0172

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.8382411E-01  (-0.1298796E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -29.2296627 magnetization 

 Broyden mixing:
  rms(total) = 0.51195E+00    rms(broyden)= 0.51179E+00
  rms(prec ) = 0.71158E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1548
  0.7866  0.1175  0.0539  0.0387  0.0387  0.0265  0.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12589.40228390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.99177630
  PAW double counting   =     19706.80743557   -19374.19762678
  entropy T*S    EENTRO =        -0.27861211
  eigenvalues    EBANDS =     -2246.13433317
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.91426188 eV

  energy without entropy =     -189.63564976  energy(sigma->0) =     -189.82139117


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0332
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9181: real time      2.9194
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9891: real time      3.0023

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.1041485E+00  (-0.1100092E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.9486604 magnetization 

 Broyden mixing:
  rms(total) = 0.11279E+01    rms(broyden)= 0.11277E+01
  rms(prec ) = 0.15345E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1579
  0.7602  0.2906  0.0597  0.0391  0.0391  0.0295  0.0225  0.0225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12588.27811928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.97833344
  PAW double counting   =     19706.06830561   -19373.37657593
  entropy T*S    EENTRO =        -0.31771928
  eigenvalues    EBANDS =     -2247.39201719
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01841042 eV

  energy without entropy =     -189.70069114  energy(sigma->0) =     -189.91250399


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0333
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8388: real time      2.8403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9102: real time      2.9234

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1121768E+00  (-0.7745763E-01)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.9081559 magnetization 

 Broyden mixing:
  rms(total) = 0.50564E+00    rms(broyden)= 0.50543E+00
  rms(prec ) = 0.66841E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1475
  0.7544  0.3027  0.0709  0.0425  0.0425  0.0343  0.0343  0.0222  0.0233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12586.57823520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.95320433
  PAW double counting   =     19704.29623623   -19371.44112580
  entropy T*S    EENTRO =        -0.35495361
  eigenvalues    EBANDS =     -2249.08074176
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90623359 eV

  energy without entropy =     -189.55127998  energy(sigma->0) =     -189.78791572


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0329
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8202: real time      2.8217
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8907: real time      2.9041

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.4184686E-01  (-0.3141132E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.9178663 magnetization 

 Broyden mixing:
  rms(total) = 0.28522E+00    rms(broyden)= 0.28506E+00
  rms(prec ) = 0.37397E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1754
  0.6821  0.4076  0.4076  0.0629  0.0400  0.0400  0.0398  0.0294  0.0224  0.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12586.37761957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94858693
  PAW double counting   =     19704.09082348   -19371.20737728
  entropy T*S    EENTRO =        -0.37497592
  eigenvalues    EBANDS =     -2249.24320658
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.86438673 eV

  energy without entropy =     -189.48941081  energy(sigma->0) =     -189.73939476


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0331: real time      0.0336
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7680: real time      2.7690
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8508: real time      2.8522

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.5432101E-01  (-0.5132898E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.7973953 magnetization 

 Broyden mixing:
  rms(total) = 0.60970E+00    rms(broyden)= 0.60964E+00
  rms(prec ) = 0.81302E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2407
  0.9456  0.9456  0.4554  0.0647  0.0407  0.0407  0.0405  0.0405  0.0294  0.0224
  0.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12586.18318326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94230258
  PAW double counting   =     19704.29852944   -19371.36269873
  entropy T*S    EENTRO =        -0.37181869
  eigenvalues    EBANDS =     -2249.54122130
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.91870775 eV

  energy without entropy =     -189.54688905  energy(sigma->0) =     -189.79476818


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8806: real time      2.8821
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9515: real time      2.9639

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.6335691E-01  (-0.4447365E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7849065 magnetization 

 Broyden mixing:
  rms(total) = 0.22753E+00    rms(broyden)= 0.22741E+00
  rms(prec ) = 0.29852E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2447
  1.0213  1.0213  0.4433  0.1457  0.0691  0.0409  0.0409  0.0399  0.0399  0.0293
  0.0224  0.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12585.92005056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.93307819
  PAW double counting   =     19704.91972461   -19371.89490539
  entropy T*S    EENTRO =        -0.39298506
  eigenvalues    EBANDS =     -2249.79959483
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85535083 eV

  energy without entropy =     -189.46236577  energy(sigma->0) =     -189.72435581


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8251: real time      2.8268
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8962: real time      2.9081

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.3361009E-02  (-0.1495961E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7598416 magnetization 

 Broyden mixing:
  rms(total) = 0.23200E+00    rms(broyden)= 0.23194E+00
  rms(prec ) = 0.30516E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2795
  1.2388  1.2388  0.3981  0.3981  0.0657  0.0590  0.0409  0.0409  0.0398  0.0398
  0.0293  0.0224  0.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12585.61216361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.93156324
  PAW double counting   =     19704.99002142   -19371.95171358
  entropy T*S    EENTRO =        -0.39958865
  eigenvalues    EBANDS =     -2250.11621286
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85871184 eV

  energy without entropy =     -189.45912319  energy(sigma->0) =     -189.72551562


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8753: real time      2.8823
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9454: real time      2.9638

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.3415608E-02  (-0.1724533E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7291929 magnetization 

 Broyden mixing:
  rms(total) = 0.21498E+00    rms(broyden)= 0.21491E+00
  rms(prec ) = 0.27963E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2919
  1.3763  1.3763  0.4456  0.4456  0.0893  0.0678  0.0224  0.0224  0.0409  0.0409
  0.0293  0.0502  0.0397  0.0397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12585.71859892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.92797902
  PAW double counting   =     19705.31575685   -19372.24218449
  entropy T*S    EENTRO =        -0.41043225
  eigenvalues    EBANDS =     -2250.03402986
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.86212745 eV

  energy without entropy =     -189.45169520  energy(sigma->0) =     -189.72531670


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0316
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.8701: real time      2.8722
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9420: real time      2.9554

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.1232291E-01  (-0.9332909E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7270828 magnetization 

 Broyden mixing:
  rms(total) = 0.94282E-01    rms(broyden)= 0.94200E-01
  rms(prec ) = 0.11954E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3444
  1.5817  1.5817  0.5825  0.5825  0.3973  0.0867  0.0671  0.0519  0.0409  0.0409
  0.0397  0.0397  0.0224  0.0224  0.0293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12585.62233771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.92681874
  PAW double counting   =     19705.67346785   -19372.57946841
  entropy T*S    EENTRO =        -0.41510499
  eigenvalues    EBANDS =     -2250.13256222
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.84980454 eV

  energy without entropy =     -189.43469954  energy(sigma->0) =     -189.71143621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0295: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7140: real time      2.7207
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7932: real time      2.8003

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.2734944E-03  (-0.2244694E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7321732 magnetization 

 Broyden mixing:
  rms(total) = 0.93829E-01    rms(broyden)= 0.93817E-01
  rms(prec ) = 0.12208E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3602
  1.6861  1.6861  0.6166  0.6166  0.3584  0.3584  0.0871  0.0672  0.0517  0.0409
  0.0409  0.0397  0.0397  0.0224  0.0224  0.0293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12585.76983537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.93051313
  PAW double counting   =     19706.64803216   -19373.53495623
  entropy T*S    EENTRO =        -0.41975960
  eigenvalues    EBANDS =     -2250.00345433
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85007803 eV

  energy without entropy =     -189.43031843  energy(sigma->0) =     -189.71015817


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0334
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0514: real time      3.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0445
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1235: real time      3.1410

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.5873756E-02  (-0.6051349E-02)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.7189077 magnetization 

 Broyden mixing:
  rms(total) = 0.18915E+00    rms(broyden)= 0.18913E+00
  rms(prec ) = 0.24799E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4148
  2.7757  1.3540  0.7443  0.7443  0.4682  0.4682  0.0872  0.0672  0.0409  0.0409
  0.0224  0.0224  0.0293  0.0397  0.0397  0.0518  0.0556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12585.74953045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.93165958
  PAW double counting   =     19706.86099227   -19373.73582726
  entropy T*S    EENTRO =        -0.42061398
  eigenvalues    EBANDS =     -2250.04201415
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85595179 eV

  energy without entropy =     -189.43533781  energy(sigma->0) =     -189.71574713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0302: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9721: real time      2.9734
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0524: real time      3.0541

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.6369690E-02  (-0.3790343E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7343017 magnetization 

 Broyden mixing:
  rms(total) = 0.10398E+00    rms(broyden)= 0.10396E+00
  rms(prec ) = 0.14118E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4868
  3.4894  1.2911  0.9304  0.9304  0.5955  0.5955  0.4322  0.0872  0.0672  0.0409
  0.0409  0.0224  0.0224  0.0293  0.0397  0.0397  0.0518  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12585.76552650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.93558959
  PAW double counting   =     19707.45864227   -19374.31134054
  entropy T*S    EENTRO =        -0.41718725
  eigenvalues    EBANDS =     -2250.04914187
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.84958210 eV

  energy without entropy =     -189.43239485  energy(sigma->0) =     -189.71051968


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7417: real time      2.7693
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8139: real time      2.8534

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.5357551E-03  (-0.1324139E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7570308 magnetization 

 Broyden mixing:
  rms(total) = 0.62033E-01    rms(broyden)= 0.62019E-01
  rms(prec ) = 0.81513E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5361
  4.1003  1.2212  1.0586  1.0586  0.6342  0.6342  0.5081  0.4729  0.0872  0.0672
  0.0409  0.0409  0.0224  0.0224  0.0293  0.0397  0.0397  0.0518  0.0569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12585.95799623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94269816
  PAW double counting   =     19707.87375593   -19374.72009127
  entropy T*S    EENTRO =        -0.41234824
  eigenvalues    EBANDS =     -2249.87444690
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.84904634 eV

  energy without entropy =     -189.43669810  energy(sigma->0) =     -189.71159693


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7617: real time      2.8138
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8313: real time      2.8949

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.1976541E-03  (-0.3499129E-03)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7668875 magnetization 

 Broyden mixing:
  rms(total) = 0.47368E-01    rms(broyden)= 0.47363E-01
  rms(prec ) = 0.63303E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5776
  4.4783  1.2482  1.2482  1.0730  0.7162  0.7162  0.5664  0.5664  0.4410  0.0872
  0.0672  0.0409  0.0409  0.0224  0.0224  0.0293  0.0397  0.0397  0.0518  0.0569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12586.08180104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94719827
  PAW double counting   =     19708.22754070   -19375.07021486
  entropy T*S    EENTRO =        -0.41132066
  eigenvalues    EBANDS =     -2249.75963331
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.84884869 eV

  energy without entropy =     -189.43752803  energy(sigma->0) =     -189.71174180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0331
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.4934: real time      2.4948
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.5645: real time      2.5779

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.2531972E-03  (-0.1092273E-03)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7733938 magnetization 

 Broyden mixing:
  rms(total) = 0.28010E-01    rms(broyden)= 0.28006E-01
  rms(prec ) = 0.37266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6163
  4.6300  1.4717  1.4717  1.0204  0.8315  0.8315  0.6005  0.6005  0.5347  0.4508
  0.0872  0.0672  0.0409  0.0409  0.0224  0.0224  0.0293  0.0397  0.0397  0.0518
  0.0569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12586.17850542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.95005918
  PAW double counting   =     19708.55427487   -19375.39825564
  entropy T*S    EENTRO =        -0.41033442
  eigenvalues    EBANDS =     -2249.66521628
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.84859549 eV

  energy without entropy =     -189.43826107  energy(sigma->0) =     -189.71181735


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0288
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.0387: real time      2.0395
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1096: real time      2.1193

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.7849259E-04  (-0.5379667E-04)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7761161 magnetization 

 Broyden mixing:
  rms(total) = 0.15389E-01    rms(broyden)= 0.15385E-01
  rms(prec ) = 0.20178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6486
  4.6999  1.7092  1.7092  0.9171  0.9171  0.9861  0.6523  0.6523  0.5426  0.5426
  0.4435  0.0872  0.0672  0.0409  0.0409  0.0224  0.0224  0.0293  0.0397  0.0397
  0.0518  0.0569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12586.23617294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.95109507
  PAW double counting   =     19708.93239975   -19375.77909372
  entropy T*S    EENTRO =        -0.41132837
  eigenvalues    EBANDS =     -2249.60479900
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.84851700 eV

  energy without entropy =     -189.43718863  energy(sigma->0) =     -189.71140754


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6974: real time      1.6982
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7690: real time      1.7796

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.9622931E-05  (-0.1771857E-04)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7761745 magnetization 

 Broyden mixing:
  rms(total) = 0.11315E-01    rms(broyden)= 0.11313E-01
  rms(prec ) = 0.14845E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6877
  4.7950  2.0210  2.0210  0.9993  0.9993  0.9458  0.7241  0.7241  0.5937  0.5937
  0.4503  0.4503  0.0872  0.0672  0.0409  0.0409  0.0224  0.0224  0.0293  0.0397
  0.0397  0.0518  0.0569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12586.23544966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.95074330
  PAW double counting   =     19709.26642588   -19376.11250385
  entropy T*S    EENTRO =        -0.41111261
  eigenvalues    EBANDS =     -2249.60599264
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.84850738 eV

  energy without entropy =     -189.43739477  energy(sigma->0) =     -189.71146984


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6602: real time      1.6615
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6858: real time      1.6975

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.9807969E-05  (-0.8119510E-05)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7761745 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4229.87350900
  -Hartree energ DENC   =    -12586.23865413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.95022623
  PAW double counting   =     19709.66454396   -19376.50985173
  entropy T*S    EENTRO =        -0.41151850
  eigenvalues    EBANDS =     -2249.60262560
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.84849757 eV

  energy without entropy =     -189.43697907  energy(sigma->0) =     -189.71132473


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8505       2 -81.8520       3 -81.7972       4 -81.8511       5 -81.8506
       6 -81.8076       7 -81.7479       8 -81.7648       9 -81.8524      10 -81.7491
      11 -81.7703      12 -81.8401      13 -88.3126      14 -88.4176      15 -89.8255
      16 -88.3211      17 -88.4116      18 -89.8134      19 -88.4206      20 -88.5219
      21 -89.4949      22 -88.4051      23 -88.4982      24 -89.5159      25 -89.0602
      26 -88.8943      27 -88.8432      28 -89.0723      29 -88.8927      30 -88.8174
 
 
 
 E-fermi :   2.5943     XC(G=0):  -6.7545     alpha+bet : -7.7536

 Fermi energy:         2.5943392810

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5964      2.00000
      2     -32.5619      2.00000
      3     -32.5107      2.00000
      4     -32.5049      2.00000
      5     -32.4763      2.00000
      6     -32.4673      2.00000
      7     -32.4634      2.00000
      8     -32.4311      2.00000
      9     -32.1934      2.00000
     10     -32.1704      2.00000
     11     -32.0579      2.00000
     12     -32.0190      2.00000
     13     -16.1875      2.00000
     14     -16.1055      2.00000
     15     -15.9257      2.00000
     16     -15.8298      2.00000
     17     -15.7614      2.00000
     18     -15.7385      2.00000
     19     -15.7295      2.00000
     20     -15.7202      2.00000
     21     -15.5977      2.00000
     22     -15.5780      2.00000
     23     -15.5491      2.00000
     24     -15.5259      2.00000
     25     -15.4703      2.00000
     26     -15.4536      2.00000
     27     -15.4399      2.00000
     28     -15.4275      2.00000
     29     -15.3893      2.00000
     30     -15.3454      2.00000
     31     -15.3351      2.00000
     32     -15.3252      2.00000
     33     -15.3107      2.00000
     34     -15.3079      2.00000
     35     -15.2553      2.00000
     36     -15.2466      2.00000
     37     -15.2140      2.00000
     38     -15.1892      2.00000
     39     -15.1601      2.00000
     40     -15.1533      2.00000
     41     -15.1435      2.00000
     42     -15.0688      2.00000
     43     -15.0527      2.00000
     44     -15.0011      2.00000
     45     -14.8556      2.00000
     46     -14.8439      2.00000
     47     -14.8021      2.00000
     48     -14.6650      2.00000
     49     -10.5946      2.00000
     50     -10.4800      2.00000
     51     -10.1974      2.00000
     52     -10.1760      2.00000
     53      -9.9216      2.00000
     54      -9.7676      2.00000
     55      -9.6838      2.00000
     56      -9.6193      2.00000
     57      -9.6032      2.00000
     58      -9.3832      2.00000
     59      -9.3739      2.00000
     60      -9.2733      2.00000
     61      -9.0963      2.00000
     62      -9.0460      2.00000
     63      -9.0033      2.00000
     64      -8.8921      2.00000
     65      -8.7781      2.00000
     66      -8.6870      2.00000
     67      -2.5908      2.00000
     68      -2.4186      2.00000
     69      -2.3181      2.00000
     70      -2.2650      2.00000
     71      -1.9931      2.00000
     72      -1.9121      2.00000
     73      -1.7811      2.00000
     74      -1.6810      2.00000
     75      -1.6307      2.00000
     76      -1.5897      2.00000
     77      -1.4961      2.00000
     78      -1.4677      2.00000
     79      -1.2458      2.00000
     80      -1.2213      2.00000
     81      -1.1854      2.00000
     82      -1.1038      2.00000
     83      -1.0642      2.00000
     84      -0.8904      2.00000
     85      -0.8275      2.00000
     86      -0.8084      2.00000
     87      -0.7279      2.00000
     88      -0.6552      2.00000
     89      -0.6353      2.00000
     90      -0.5661      2.00000
     91      -0.5253      2.00000
     92      -0.5212      2.00000
     93      -0.4224      2.00000
     94      -0.4119      2.00000
     95      -0.3251      2.00000
     96      -0.2428      2.00000
     97      -0.2009      2.00000
     98      -0.1895      2.00000
     99      -0.1547      2.00000
    100      -0.0816      2.00000
    101       0.0001      2.00000
    102       0.0081      2.00000
    103       0.0841      2.00000
    104       0.1095      2.00000
    105       0.2723      2.00000
    106       0.2999      2.00000
    107       0.3150      2.00000
    108       0.3276      2.00000
    109       0.3879      2.00000
    110       0.4391      2.00000
    111       0.4781      2.00000
    112       0.5830      2.00000
    113       0.5994      2.00000
    114       0.6144      2.00000
    115       0.7509      2.00000
    116       0.8424      2.00000
    117       1.0259      2.00000
    118       1.0399      2.00000
    119       1.3130      2.00000
    120       1.3889      2.00000
    121       2.0321      2.00052
    122       2.5192      1.58885
    123       2.5579      1.30248
    124       2.5597      1.28870
    125       2.5882      1.05156
    126       2.6363      0.65360
    127       2.6510      0.54113
    128       2.6568      0.49883
    129       2.6648      0.44246
    130       2.6705      0.40428
    131       2.6800      0.34351
    132       2.6878      0.29693
    133       2.6925      0.26976
    134       2.6948      0.25747
    135       2.7080      0.18920
    136       2.7099      0.18042
    137       2.7119      0.17091
    138       2.7135      0.16359
    139       2.7230      0.12318
    140       2.7293      0.09853
    141       2.7320      0.08870
    142       2.7386      0.06592
    143       2.7409      0.05840
    144       2.7560      0.01583
    145       2.7596      0.00706
    146       2.7613      0.00310
    147       2.7698     -0.01461
    148       2.7725     -0.01957
    149       2.7739     -0.02195
    150       2.7804     -0.03256
    151       2.7818     -0.03466
    152       2.7842     -0.03805

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5914      2.00000
      2     -32.5670      2.00000
      3     -32.5107      2.00000
      4     -32.5049      2.00000
      5     -32.4724      2.00000
      6     -32.4674      2.00000
      7     -32.4623      2.00000
      8     -32.4362      2.00000
      9     -32.1935      2.00000
     10     -32.1706      2.00000
     11     -32.0538      2.00000
     12     -32.0232      2.00000
     13     -16.1662      2.00000
     14     -16.0947      2.00000
     15     -15.9261      2.00000
     16     -15.8538      2.00000
     17     -15.7583      2.00000
     18     -15.7234      2.00000
     19     -15.7068      2.00000
     20     -15.6859      2.00000
     21     -15.5743      2.00000
     22     -15.5617      2.00000
     23     -15.5476      2.00000
     24     -15.5381      2.00000
     25     -15.4941      2.00000
     26     -15.4562      2.00000
     27     -15.4496      2.00000
     28     -15.4380      2.00000
     29     -15.4060      2.00000
     30     -15.3476      2.00000
     31     -15.3334      2.00000
     32     -15.3256      2.00000
     33     -15.3250      2.00000
     34     -15.3056      2.00000
     35     -15.2561      2.00000
     36     -15.2348      2.00000
     37     -15.2187      2.00000
     38     -15.1997      2.00000
     39     -15.1620      2.00000
     40     -15.1456      2.00000
     41     -15.1159      2.00000
     42     -15.0805      2.00000
     43     -15.0626      2.00000
     44     -14.9912      2.00000
     45     -14.8813      2.00000
     46     -14.8722      2.00000
     47     -14.7952      2.00000
     48     -14.7068      2.00000
     49     -10.5386      2.00000
     50     -10.4654      2.00000
     51     -10.1886      2.00000
     52     -10.1686      2.00000
     53      -9.8877      2.00000
     54      -9.7711      2.00000
     55      -9.6686      2.00000
     56      -9.6259      2.00000
     57      -9.6022      2.00000
     58      -9.4042      2.00000
     59      -9.3436      2.00000
     60      -9.2418      2.00000
     61      -9.0970      2.00000
     62      -9.0758      2.00000
     63      -8.9985      2.00000
     64      -8.9118      2.00000
     65      -8.8168      2.00000
     66      -8.7329      2.00000
     67      -2.6282      2.00000
     68      -2.4786      2.00000
     69      -2.2444      2.00000
     70      -2.2257      2.00000
     71      -1.9614      2.00000
     72      -1.9461      2.00000
     73      -1.8078      2.00000
     74      -1.7015      2.00000
     75      -1.6749      2.00000
     76      -1.6052      2.00000
     77      -1.5330      2.00000
     78      -1.4343      2.00000
     79      -1.2962      2.00000
     80      -1.2836      2.00000
     81      -1.2116      2.00000
     82      -1.1697      2.00000
     83      -1.0863      2.00000
     84      -0.9247      2.00000
     85      -0.8476      2.00000
     86      -0.8254      2.00000
     87      -0.7618      2.00000
     88      -0.6964      2.00000
     89      -0.6302      2.00000
     90      -0.6237      2.00000
     91      -0.5101      2.00000
     92      -0.4780      2.00000
     93      -0.4454      2.00000
     94      -0.4133      2.00000
     95      -0.3328      2.00000
     96      -0.3204      2.00000
     97      -0.2157      2.00000
     98      -0.1922      2.00000
     99      -0.0994      2.00000
    100      -0.0024      2.00000
    101       0.0458      2.00000
    102       0.0657      2.00000
    103       0.0964      2.00000
    104       0.1251      2.00000
    105       0.2663      2.00000
    106       0.2776      2.00000
    107       0.2989      2.00000
    108       0.3481      2.00000
    109       0.4378      2.00000
    110       0.4769      2.00000
    111       0.5165      2.00000
    112       0.5291      2.00000
    113       0.6675      2.00000
    114       0.7293      2.00000
    115       0.8021      2.00000
    116       0.8916      2.00000
    117       1.0336      2.00000
    118       1.0911      2.00000
    119       1.2556      2.00000
    120       1.3409      2.00000
    121       2.2027      2.01826
    122       2.4932      1.74629
    123       2.5312      1.50610
    124       2.6040      0.91839
    125       2.6063      0.89918
    126       2.6371      0.64683
    127       2.6423      0.60657
    128       2.6586      0.48596
    129       2.6676      0.42373
    130       2.6725      0.39154
    131       2.6757      0.37063
    132       2.6855      0.31023
    133       2.6970      0.24560
    134       2.7023      0.21781
    135       2.7042      0.20819
    136       2.7131      0.16554
    137       2.7152      0.15605
    138       2.7170      0.14816
    139       2.7225      0.12499
    140       2.7249      0.11555
    141       2.7270      0.10725
    142       2.7310      0.09208
    143       2.7459      0.04323
    144       2.7512      0.02827
    145       2.7544      0.01967
    146       2.7631     -0.00087
    147       2.7678     -0.01069
    148       2.7693     -0.01352
    149       2.7762     -0.02597
    150       2.7772     -0.02756
    151       2.7795     -0.03121
    152       2.7827     -0.03603

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5808      2.00000
      2     -32.5776      2.00000
      3     -32.5106      2.00000
      4     -32.5048      2.00000
      5     -32.4684      2.00000
      6     -32.4678      2.00000
      7     -32.4582      2.00000
      8     -32.4438      2.00000
      9     -32.1936      2.00000
     10     -32.1706      2.00000
     11     -32.0481      2.00000
     12     -32.0289      2.00000
     13     -16.1243      2.00000
     14     -16.1119      2.00000
     15     -15.9018      2.00000
     16     -15.8895      2.00000
     17     -15.7406      2.00000
     18     -15.7358      2.00000
     19     -15.6218      2.00000
     20     -15.6193      2.00000
     21     -15.6118      2.00000
     22     -15.6062      2.00000
     23     -15.5456      2.00000
     24     -15.5289      2.00000
     25     -15.4725      2.00000
     26     -15.4719      2.00000
     27     -15.4687      2.00000
     28     -15.4598      2.00000
     29     -15.3869      2.00000
     30     -15.3799      2.00000
     31     -15.3341      2.00000
     32     -15.3335      2.00000
     33     -15.3142      2.00000
     34     -15.3084      2.00000
     35     -15.2717      2.00000
     36     -15.2650      2.00000
     37     -15.2199      2.00000
     38     -15.2100      2.00000
     39     -15.1374      2.00000
     40     -15.1181      2.00000
     41     -15.1010      2.00000
     42     -15.0878      2.00000
     43     -15.0159      2.00000
     44     -15.0060      2.00000
     45     -14.9276      2.00000
     46     -14.9169      2.00000
     47     -14.7682      2.00000
     48     -14.7625      2.00000
     49     -10.4688      2.00000
     50     -10.4669      2.00000
     51     -10.1764      2.00000
     52     -10.1635      2.00000
     53      -9.8095      2.00000
     54      -9.7960      2.00000
     55      -9.6611      2.00000
     56      -9.6608      2.00000
     57      -9.5273      2.00000
     58      -9.4861      2.00000
     59      -9.2862      2.00000
     60      -9.2649      2.00000
     61      -9.0894      2.00000
     62      -9.0729      2.00000
     63      -8.9742      2.00000
     64      -8.9667      2.00000
     65      -8.8237      2.00000
     66      -8.8070      2.00000
     67      -2.6137      2.00000
     68      -2.5887      2.00000
     69      -2.1279      2.00000
     70      -2.1238      2.00000
     71      -2.0292      2.00000
     72      -2.0203      2.00000
     73      -1.7755      2.00000
     74      -1.7620      2.00000
     75      -1.6916      2.00000
     76      -1.6798      2.00000
     77      -1.4776      2.00000
     78      -1.4736      2.00000
     79      -1.3451      2.00000
     80      -1.3320      2.00000
     81      -1.2657      2.00000
     82      -1.2596      2.00000
     83      -0.9706      2.00000
     84      -0.9679      2.00000
     85      -0.8780      2.00000
     86      -0.8629      2.00000
     87      -0.7656      2.00000
     88      -0.7532      2.00000
     89      -0.6939      2.00000
     90      -0.6723      2.00000
     91      -0.5094      2.00000
     92      -0.5064      2.00000
     93      -0.4312      2.00000
     94      -0.4148      2.00000
     95      -0.2977      2.00000
     96      -0.2907      2.00000
     97      -0.1326      2.00000
     98      -0.1112      2.00000
     99      -0.0634      2.00000
    100      -0.0486      2.00000
    101       0.0142      2.00000
    102       0.0175      2.00000
    103       0.1435      2.00000
    104       0.1550      2.00000
    105       0.2221      2.00000
    106       0.2467      2.00000
    107       0.3877      2.00000
    108       0.3915      2.00000
    109       0.4783      2.00000
    110       0.4814      2.00000
    111       0.5658      2.00000
    112       0.5706      2.00000
    113       0.7213      2.00000
    114       0.7244      2.00000
    115       0.8480      2.00000
    116       0.8644      2.00000
    117       1.0752      2.00000
    118       1.0894      2.00000
    119       1.2948      2.00000
    120       1.3043      2.00000
    121       2.4299      1.99103
    122       2.4353      1.97761
    123       2.5704      1.20102
    124       2.5749      1.16389
    125       2.6012      0.94209
    126       2.6029      0.92778
    127       2.6539      0.51957
    128       2.6550      0.51202
    129       2.6669      0.42852
    130       2.6691      0.41342
    131       2.6763      0.36666
    132       2.6769      0.36315
    133       2.7024      0.21740
    134       2.7033      0.21283
    135       2.7072      0.19353
    136       2.7080      0.18943
    137       2.7101      0.17940
    138       2.7112      0.17409
    139       2.7252      0.11405
    140       2.7255      0.11290
    141       2.7362      0.07370
    142       2.7373      0.07027
    143       2.7426      0.05293
    144       2.7439      0.04907
    145       2.7630     -0.00057
    146       2.7644     -0.00374
    147       2.7691     -0.01323
    148       2.7707     -0.01629
    149       2.7744     -0.02283
    150       2.7762     -0.02591
    151       2.7809     -0.03337
    152       2.7821     -0.03510

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5964      2.00000
      2     -32.5619      2.00000
      3     -32.5107      2.00000
      4     -32.5049      2.00000
      5     -32.4762      2.00000
      6     -32.4673      2.00000
      7     -32.4634      2.00000
      8     -32.4311      2.00000
      9     -32.1934      2.00000
     10     -32.1704      2.00000
     11     -32.0578      2.00000
     12     -32.0190      2.00000
     13     -16.1876      2.00000
     14     -16.1052      2.00000
     15     -15.9260      2.00000
     16     -15.8310      2.00000
     17     -15.7601      2.00000
     18     -15.7306      2.00000
     19     -15.7285      2.00000
     20     -15.7147      2.00000
     21     -15.6019      2.00000
     22     -15.5878      2.00000
     23     -15.5685      2.00000
     24     -15.5333      2.00000
     25     -15.4652      2.00000
     26     -15.4608      2.00000
     27     -15.4270      2.00000
     28     -15.3939      2.00000
     29     -15.3817      2.00000
     30     -15.3574      2.00000
     31     -15.3421      2.00000
     32     -15.3338      2.00000
     33     -15.3150      2.00000
     34     -15.3111      2.00000
     35     -15.2693      2.00000
     36     -15.2468      2.00000
     37     -15.2052      2.00000
     38     -15.1869      2.00000
     39     -15.1626      2.00000
     40     -15.1459      2.00000
     41     -15.1236      2.00000
     42     -15.0688      2.00000
     43     -15.0528      2.00000
     44     -15.0051      2.00000
     45     -14.8572      2.00000
     46     -14.8463      2.00000
     47     -14.8064      2.00000
     48     -14.6651      2.00000
     49     -10.5717      2.00000
     50     -10.4990      2.00000
     51     -10.1956      2.00000
     52     -10.1824      2.00000
     53      -9.9384      2.00000
     54      -9.7603      2.00000
     55      -9.6937      2.00000
     56      -9.6122      2.00000
     57      -9.5930      2.00000
     58      -9.4132      2.00000
     59      -9.3092      2.00000
     60      -9.2895      2.00000
     61      -9.0886      2.00000
     62      -9.0636      2.00000
     63      -9.0139      2.00000
     64      -8.8859      2.00000
     65      -8.7769      2.00000
     66      -8.6897      2.00000
     67      -2.5872      2.00000
     68      -2.4252      2.00000
     69      -2.3114      2.00000
     70      -2.2643      2.00000
     71      -2.0192      2.00000
     72      -1.8932      2.00000
     73      -1.7865      2.00000
     74      -1.6431      2.00000
     75      -1.6317      2.00000
     76      -1.5702      2.00000
     77      -1.4820      2.00000
     78      -1.4357      2.00000
     79      -1.3252      2.00000
     80      -1.2522      2.00000
     81      -1.1548      2.00000
     82      -1.1007      2.00000
     83      -1.0548      2.00000
     84      -0.9077      2.00000
     85      -0.8641      2.00000
     86      -0.8149      2.00000
     87      -0.7654      2.00000
     88      -0.7216      2.00000
     89      -0.6435      2.00000
     90      -0.6239      2.00000
     91      -0.5174      2.00000
     92      -0.5105      2.00000
     93      -0.3624      2.00000
     94      -0.3276      2.00000
     95      -0.2758      2.00000
     96      -0.2572      2.00000
     97      -0.1790      2.00000
     98      -0.1691      2.00000
     99      -0.1257      2.00000
    100      -0.0951      2.00000
    101      -0.0514      2.00000
    102      -0.0001      2.00000
    103       0.0955      2.00000
    104       0.2023      2.00000
    105       0.2430      2.00000
    106       0.2985      2.00000
    107       0.3117      2.00000
    108       0.3529      2.00000
    109       0.3579      2.00000
    110       0.4135      2.00000
    111       0.4687      2.00000
    112       0.5445      2.00000
    113       0.5877      2.00000
    114       0.6323      2.00000
    115       0.7916      2.00000
    116       0.8687      2.00000
    117       0.9520      2.00000
    118       1.0595      2.00000
    119       1.3234      2.00000
    120       1.3670      2.00000
    121       2.0425      2.00067
    122       2.5322      1.49863
    123       2.5432      1.41734
    124       2.5612      1.27618
    125       2.5859      1.07120
    126       2.6363      0.65372
    127       2.6540      0.51938
    128       2.6641      0.44728
    129       2.6656      0.43731
    130       2.6681      0.42052
    131       2.6832      0.32407
    132       2.6850      0.31297
    133       2.6876      0.29781
    134       2.7020      0.21905
    135       2.7046      0.20614
    136       2.7061      0.19865
    137       2.7150      0.15724
    138       2.7181      0.14336
    139       2.7200      0.13557
    140       2.7226      0.12469
    141       2.7279      0.10365
    142       2.7330      0.08482
    143       2.7436      0.04990
    144       2.7558      0.01631
    145       2.7572      0.01273
    146       2.7643     -0.00332
    147       2.7701     -0.01501
    148       2.7736     -0.02146
    149       2.7799     -0.03181
    150       2.7843     -0.03821
    151       2.7853     -0.03961
    152       2.7897     -0.04506

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5914      2.00000
      2     -32.5670      2.00000
      3     -32.5107      2.00000
      4     -32.5049      2.00000
      5     -32.4724      2.00000
      6     -32.4674      2.00000
      7     -32.4623      2.00000
      8     -32.4362      2.00000
      9     -32.1935      2.00000
     10     -32.1706      2.00000
     11     -32.0538      2.00000
     12     -32.0232      2.00000
     13     -16.1662      2.00000
     14     -16.0943      2.00000
     15     -15.9265      2.00000
     16     -15.8546      2.00000
     17     -15.7551      2.00000
     18     -15.7267      2.00000
     19     -15.6970      2.00000
     20     -15.6833      2.00000
     21     -15.5765      2.00000
     22     -15.5635      2.00000
     23     -15.5493      2.00000
     24     -15.5452      2.00000
     25     -15.5114      2.00000
     26     -15.4724      2.00000
     27     -15.4591      2.00000
     28     -15.3983      2.00000
     29     -15.3888      2.00000
     30     -15.3520      2.00000
     31     -15.3455      2.00000
     32     -15.3330      2.00000
     33     -15.3262      2.00000
     34     -15.3033      2.00000
     35     -15.2558      2.00000
     36     -15.2379      2.00000
     37     -15.2058      2.00000
     38     -15.1995      2.00000
     39     -15.1628      2.00000
     40     -15.1406      2.00000
     41     -15.1118      2.00000
     42     -15.0785      2.00000
     43     -15.0637      2.00000
     44     -14.9940      2.00000
     45     -14.8831      2.00000
     46     -14.8742      2.00000
     47     -14.7981      2.00000
     48     -14.7066      2.00000
     49     -10.5253      2.00000
     50     -10.4762      2.00000
     51     -10.1853      2.00000
     52     -10.1718      2.00000
     53      -9.8954      2.00000
     54      -9.7813      2.00000
     55      -9.6709      2.00000
     56      -9.6261      2.00000
     57      -9.5852      2.00000
     58      -9.4204      2.00000
     59      -9.3042      2.00000
     60      -9.2537      2.00000
     61      -9.1132      2.00000
     62      -9.0658      2.00000
     63      -9.0023      2.00000
     64      -8.9085      2.00000
     65      -8.8164      2.00000
     66      -8.7371      2.00000
     67      -2.6255      2.00000
     68      -2.4866      2.00000
     69      -2.2325      2.00000
     70      -2.2291      2.00000
     71      -1.9771      2.00000
     72      -1.9347      2.00000
     73      -1.8250      2.00000
     74      -1.7080      2.00000
     75      -1.6775      2.00000
     76      -1.6013      2.00000
     77      -1.4712      2.00000
     78      -1.3860      2.00000
     79      -1.2823      2.00000
     80      -1.2638      2.00000
     81      -1.2451      2.00000
     82      -1.1957      2.00000
     83      -1.0823      2.00000
     84      -0.9624      2.00000
     85      -0.8861      2.00000
     86      -0.8452      2.00000
     87      -0.7740      2.00000
     88      -0.7476      2.00000
     89      -0.6684      2.00000
     90      -0.6483      2.00000
     91      -0.5522      2.00000
     92      -0.4531      2.00000
     93      -0.4205      2.00000
     94      -0.3997      2.00000
     95      -0.3091      2.00000
     96      -0.2352      2.00000
     97      -0.2166      2.00000
     98      -0.1419      2.00000
     99      -0.1324      2.00000
    100       0.0353      2.00000
    101       0.0724      2.00000
    102       0.0933      2.00000
    103       0.1241      2.00000
    104       0.1947      2.00000
    105       0.2365      2.00000
    106       0.2805      2.00000
    107       0.3039      2.00000
    108       0.3342      2.00000
    109       0.3677      2.00000
    110       0.4533      2.00000
    111       0.4645      2.00000
    112       0.5063      2.00000
    113       0.6946      2.00000
    114       0.7135      2.00000
    115       0.7817      2.00000
    116       0.9071      2.00000
    117       1.0179      2.00000
    118       1.1067      2.00000
    119       1.2807      2.00000
    120       1.3341      2.00000
    121       2.2074      2.01964
    122       2.5049      1.67922
    123       2.5205      1.58022
    124       2.6024      0.93197
    125       2.6047      0.91229
    126       2.6305      0.69913
    127       2.6417      0.61123
    128       2.6633      0.45336
    129       2.6695      0.41113
    130       2.6713      0.39928
    131       2.6777      0.35816
    132       2.6895      0.28672
    133       2.6946      0.25819
    134       2.6986      0.23680
    135       2.7054      0.20227
    136       2.7136      0.16340
    137       2.7154      0.15528
    138       2.7173      0.14690
    139       2.7210      0.13117
    140       2.7245      0.11705
    141       2.7275      0.10543
    142       2.7381      0.06756
    143       2.7441      0.04842
    144       2.7490      0.03424
    145       2.7562      0.01532
    146       2.7609      0.00412
    147       2.7617      0.00227
    148       2.7648     -0.00447
    149       2.7686     -0.01214
    150       2.7827     -0.03597
    151       2.7840     -0.03776
    152       2.7873     -0.04215

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5808      2.00000
      2     -32.5775      2.00000
      3     -32.5106      2.00000
      4     -32.5048      2.00000
      5     -32.4684      2.00000
      6     -32.4677      2.00000
      7     -32.4582      2.00000
      8     -32.4438      2.00000
      9     -32.1936      2.00000
     10     -32.1706      2.00000
     11     -32.0481      2.00000
     12     -32.0289      2.00000
     13     -16.1241      2.00000
     14     -16.1117      2.00000
     15     -15.9025      2.00000
     16     -15.8903      2.00000
     17     -15.7374      2.00000
     18     -15.7326      2.00000
     19     -15.6215      2.00000
     20     -15.6203      2.00000
     21     -15.6088      2.00000
     22     -15.6029      2.00000
     23     -15.5481      2.00000
     24     -15.5306      2.00000
     25     -15.4949      2.00000
     26     -15.4913      2.00000
     27     -15.4550      2.00000
     28     -15.4471      2.00000
     29     -15.3902      2.00000
     30     -15.3846      2.00000
     31     -15.3341      2.00000
     32     -15.3337      2.00000
     33     -15.3126      2.00000
     34     -15.3064      2.00000
     35     -15.2718      2.00000
     36     -15.2652      2.00000
     37     -15.2059      2.00000
     38     -15.1965      2.00000
     39     -15.1367      2.00000
     40     -15.1185      2.00000
     41     -15.1052      2.00000
     42     -15.0910      2.00000
     43     -15.0168      2.00000
     44     -15.0069      2.00000
     45     -14.9293      2.00000
     46     -14.9186      2.00000
     47     -14.7689      2.00000
     48     -14.7632      2.00000
     49     -10.4687      2.00000
     50     -10.4667      2.00000
     51     -10.1759      2.00000
     52     -10.1630      2.00000
     53      -9.8087      2.00000
     54      -9.7961      2.00000
     55      -9.6630      2.00000
     56      -9.6625      2.00000
     57      -9.5297      2.00000
     58      -9.4890      2.00000
     59      -9.2798      2.00000
     60      -9.2594      2.00000
     61      -9.0903      2.00000
     62      -9.0737      2.00000
     63      -8.9745      2.00000
     64      -8.9671      2.00000
     65      -8.8250      2.00000
     66      -8.8083      2.00000
     67      -2.6159      2.00000
     68      -2.5912      2.00000
     69      -2.1319      2.00000
     70      -2.1282      2.00000
     71      -2.0243      2.00000
     72      -2.0149      2.00000
     73      -1.7785      2.00000
     74      -1.7650      2.00000
     75      -1.7098      2.00000
     76      -1.6982      2.00000
     77      -1.4294      2.00000
     78      -1.4203      2.00000
     79      -1.3117      2.00000
     80      -1.2970      2.00000
     81      -1.2818      2.00000
     82      -1.2725      2.00000
     83      -0.9732      2.00000
     84      -0.9722      2.00000
     85      -0.9154      2.00000
     86      -0.8941      2.00000
     87      -0.8248      2.00000
     88      -0.7997      2.00000
     89      -0.6663      2.00000
     90      -0.6618      2.00000
     91      -0.5367      2.00000
     92      -0.5232      2.00000
     93      -0.4426      2.00000
     94      -0.4334      2.00000
     95      -0.2941      2.00000
     96      -0.2819      2.00000
     97      -0.0830      2.00000
     98      -0.0661      2.00000
     99      -0.0425      2.00000
    100      -0.0376      2.00000
    101      -0.0002      2.00000
    102       0.0116      2.00000
    103       0.1611      2.00000
    104       0.1701      2.00000
    105       0.2918      2.00000
    106       0.2943      2.00000
    107       0.3613      2.00000
    108       0.3651      2.00000
    109       0.4699      2.00000
    110       0.4784      2.00000
    111       0.5439      2.00000
    112       0.5527      2.00000
    113       0.6897      2.00000
    114       0.6941      2.00000
    115       0.8487      2.00000
    116       0.8670      2.00000
    117       1.0781      2.00000
    118       1.0918      2.00000
    119       1.2971      2.00000
    120       1.3057      2.00000
    121       2.4340      1.98106
    122       2.4390      1.96759
    123       2.5671      1.22843
    124       2.5709      1.19669
    125       2.6025      0.93130
    126       2.6051      0.90874
    127       2.6502      0.54703
    128       2.6514      0.53814
    129       2.6648      0.44304
    130       2.6671      0.42680
    131       2.6764      0.36622
    132       2.6791      0.34892
    133       2.7035      0.21137
    134       2.7043      0.20781
    135       2.7069      0.19470
    136       2.7077      0.19089
    137       2.7161      0.15213
    138       2.7168      0.14920
    139       2.7265      0.10931
    140       2.7271      0.10690
    141       2.7310      0.09227
    142       2.7318      0.08933
    143       2.7433      0.05097
    144       2.7441      0.04849
    145       2.7635     -0.00170
    146       2.7647     -0.00417
    147       2.7685     -0.01206
    148       2.7708     -0.01643
    149       2.7757     -0.02510
    150       2.7793     -0.03090
    151       2.7799     -0.03185
    152       2.7825     -0.03566


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.332 -18.227   0.030  -0.149   0.042  -0.020   0.091  -0.025
-18.227   9.372  -0.015   0.071  -0.020   0.011  -0.055   0.015
  0.030  -0.015  13.352   0.001   0.002  -6.365  -0.002  -0.001
 -0.149   0.071   0.001  13.346   0.002  -0.002  -6.348  -0.004
  0.042  -0.020   0.002   0.002  13.343  -0.001  -0.004  -6.352
 -0.020   0.011  -6.365  -0.002  -0.001  14.246   0.003   0.003
  0.091  -0.055  -0.002  -6.348  -0.004   0.003  14.229   0.003
 -0.025   0.015  -0.001  -0.004  -6.352   0.003   0.003  14.230
  0.002   0.000   0.016  -0.002   0.008  -0.007   0.000  -0.005
  0.002  -0.000  -0.045   0.009  -0.002   0.021  -0.005   0.000
 -0.000   0.000  -0.006  -0.057  -0.008   0.003   0.025   0.003
  0.001  -0.000  -0.002   0.014  -0.047   0.000  -0.006   0.021
 -0.004   0.001  -0.011  -0.001   0.012   0.006   0.000  -0.005
 -0.004  -0.000  -0.030   0.003  -0.016   0.015  -0.001   0.010
 -0.003   0.000   0.086  -0.018   0.003  -0.044   0.011  -0.001
  0.002  -0.001   0.011   0.108   0.015  -0.007  -0.054  -0.007
 -0.003   0.001   0.003  -0.026   0.090  -0.001   0.013  -0.046
  0.008  -0.002   0.021   0.002  -0.022  -0.012  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.002  -0.001
  0.002  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001   0.000
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.002  -0.001
  0.002  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001   0.000
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.978  -0.057   0.001  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.000   0.002   0.001   0.001
 -0.057   0.620  -0.008  -0.153   0.029   0.002   0.029  -0.004  -0.009  -0.008  -0.047   0.080  -0.030  -0.001  -0.005  -0.008
  0.001  -0.008   2.021  -0.003  -0.007  -0.010   0.002   0.004   0.013  -0.082   0.013  -0.036   0.021  -0.001  -0.006   0.002
 -0.010  -0.153  -0.003   2.004   0.003   0.002   0.001  -0.003  -0.035   0.001  -0.089  -0.007  -0.002  -0.004  -0.001  -0.005
  0.003   0.029  -0.007   0.003   2.020   0.004  -0.003  -0.009  -0.005  -0.037  -0.032  -0.086   0.032  -0.002  -0.004  -0.002
 -0.001   0.002  -0.010   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.021  -0.004   0.014  -0.005  -0.001   0.003  -0.001
 -0.006   0.029   0.002   0.001  -0.003  -0.000   0.004   0.001   0.013  -0.003   0.022   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.009  -0.001   0.001   0.006   0.001   0.014   0.011   0.024  -0.008   0.000   0.002   0.001
  0.007  -0.009   0.013  -0.035  -0.005  -0.005   0.013   0.001   0.376  -0.024   0.104   0.062   0.029   0.055  -0.004   0.018
  0.003  -0.008  -0.082   0.001  -0.037   0.021  -0.003   0.014  -0.024   0.357  -0.020   0.126   0.058  -0.004   0.053  -0.004
  0.012  -0.047   0.013  -0.089  -0.032  -0.004   0.022   0.011   0.104  -0.020   0.376   0.023   0.042   0.019  -0.004   0.050
 -0.006   0.080  -0.036  -0.007  -0.086   0.014   0.006   0.024   0.062   0.126   0.023   0.361   0.071   0.007   0.021   0.005
  0.000  -0.030   0.021  -0.002   0.032  -0.005   0.001  -0.008   0.029   0.058   0.042   0.071   0.482   0.005   0.011   0.005
  0.002  -0.001  -0.001  -0.004  -0.002  -0.001   0.002   0.000   0.055  -0.004   0.019   0.007   0.005   0.009  -0.001   0.003
  0.001  -0.005  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.004   0.053  -0.004   0.021   0.011  -0.001   0.008  -0.001
  0.001  -0.008   0.002  -0.005  -0.002  -0.001   0.003   0.001   0.018  -0.004   0.050   0.005   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.005   0.002   0.001   0.004   0.007   0.021   0.005   0.053   0.013   0.001   0.004   0.001
 -0.002  -0.004   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.012   0.015  -0.018   0.028  -0.063   0.010  -0.018   0.003  -0.159  -0.027  -0.149  -0.182  -0.285  -0.024  -0.006  -0.021
  0.033  -0.484  -0.000  -0.005   0.003   0.013  -0.040  -0.011  -0.381   0.038  -0.174  -0.081   0.031  -0.061   0.010  -0.026
 -0.008   0.156  -0.151  -0.029   0.077   0.019   0.011  -0.042  -0.003  -0.389   0.031  -0.274  -0.234   0.002  -0.067   0.006
  0.000   0.122   0.020  -0.158  -0.027  -0.007   0.020   0.006   0.192   0.002  -0.125  -0.001  -0.008   0.029  -0.003  -0.019
  0.017  -0.254   0.079   0.056  -0.132  -0.042  -0.016   0.010  -0.057  -0.279  -0.035  -0.406  -0.272  -0.009  -0.046  -0.005
  0.001  -0.031   0.055  -0.003   0.079  -0.028  -0.000  -0.032   0.022  -0.243  -0.002  -0.267  -0.242   0.003  -0.042  -0.000
 -0.019  -0.008   0.123   0.035  -0.004  -0.030  -0.019  -0.000  -0.151   0.200  -0.128   0.024   0.418  -0.027   0.035  -0.019
  0.012  -0.002   0.037  -0.034   0.070  -0.017   0.019  -0.005   0.224   0.040   0.143   0.215   0.312   0.031   0.008   0.022
 -0.037   0.528   0.003  -0.005  -0.014  -0.014   0.044   0.016   0.429  -0.052   0.190   0.102  -0.030   0.069  -0.011   0.029
  0.009  -0.169   0.180   0.036  -0.094  -0.028  -0.014   0.047   0.033   0.452  -0.057   0.314   0.251   0.001   0.077  -0.008
 -0.000  -0.108  -0.022   0.174   0.036   0.008  -0.023  -0.009  -0.238   0.008   0.184  -0.020   0.003  -0.035   0.004   0.026
 -0.019   0.284  -0.091  -0.061   0.149   0.046   0.016  -0.014   0.093   0.299  -0.025   0.479   0.299   0.012   0.050   0.001
 -0.002   0.046  -0.066   0.004  -0.096   0.032  -0.000   0.038  -0.015   0.294   0.004   0.312   0.255  -0.003   0.048   0.000
  0.019   0.012  -0.142  -0.040   0.001   0.035   0.021   0.002   0.196  -0.221   0.116  -0.004  -0.526   0.032  -0.039   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0515: real time      0.0515
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7665: real time      0.7667
    STRESS:  cpu time      1.0836: real time      1.0839
    FORCOR:  cpu time      0.0203: real time      0.0203
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5912.35454  5965.35979-16107.63335     2.01948   -12.40321    77.07714
  Hartree 10694.95269 10714.22540 -8822.86112     1.61722    -6.06150    46.23226
  E(xc)   -1031.35210 -1031.39028 -1035.21091    -0.00770    -0.04807     0.16656
  Local  -21566.11960-21634.62338 19989.22991    -3.63155    18.52622  -123.66363
  n-local  2085.24491  2085.52445  2097.12348    -0.02459     0.19388    -0.41461
  augment  -549.23733  -547.52353  -545.19439     0.03642     0.07636    -0.04432
  Kinetic  3932.24020  3923.55741  3911.47223     0.00803    -0.39220    -1.47694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.20605   -11.15949     0.63649     0.01731    -0.10852    -2.12354
  in kB     -10.47955   -14.25125     0.81283     0.02211    -0.13859    -2.71187
  external pressure =       -7.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.503E+02 -.571E+02 0.669E+03   0.480E+02 0.562E+02 -.662E+03   0.185E+01 0.187E+01 -.692E+01   -.728E-02 -.934E-01 -.393E-03
   -.803E+02 -.285E+02 -.662E+03   0.768E+02 0.300E+02 0.656E+03   0.347E+01 -.155E+01 0.619E+01   -.202E-02 -.391E-01 -.886E-01
   0.716E+02 -.257E+02 -.327E+02   -.685E+02 0.282E+02 0.310E+02   -.315E+01 -.236E+01 0.162E+01   -.263E-03 -.178E-01 -.816E-01
   -.522E+02 0.537E+02 0.666E+03   0.498E+02 -.527E+02 -.659E+03   0.190E+01 -.178E+01 -.687E+01   -.919E-02 0.346E-01 -.634E-01
   -.877E+02 0.133E+02 -.660E+03   0.839E+02 -.154E+02 0.654E+03   0.377E+01 0.229E+01 0.606E+01   -.496E-02 -.105E-01 0.209E-01
   0.746E+02 0.214E+02 -.399E+02   -.714E+02 -.240E+02 0.382E+02   -.326E+01 0.259E+01 0.166E+01   0.162E-01 0.107E+00 -.617E-01
   0.101E+02 -.162E+02 0.711E+03   -.994E+01 0.154E+02 -.703E+03   0.228E+00 0.268E+00 -.752E+01   0.208E-02 0.119E+00 -.465E-01
   0.225E+02 -.149E+01 -.646E+03   -.214E+02 0.659E+00 0.638E+03   -.128E+01 0.719E+00 0.766E+01   -.158E-02 0.939E-01 -.788E-01
   0.218E+02 -.702E+01 -.153E+02   -.214E+02 0.716E+01 0.136E+02   -.508E+00 0.306E-01 0.181E+01   0.151E-01 -.169E+00 -.516E-01
   0.115E+02 0.255E+02 0.708E+03   -.113E+02 -.249E+02 -.700E+03   0.179E+00 -.412E+00 -.742E+01   -.523E-02 0.165E+00 -.235E-01
   0.271E+02 0.149E+02 -.647E+03   -.258E+02 -.140E+02 0.639E+03   -.141E+01 -.111E+01 0.757E+01   -.451E-02 0.138E+00 -.676E-01
   0.223E+02 -.828E+00 -.466E+01   -.220E+02 0.908E+00 0.264E+01   -.321E+00 0.966E-01 0.207E+01   -.232E-01 -.169E+00 -.375E-01
   0.270E+01 -.548E+02 0.376E+03   -.265E+01 0.553E+02 -.375E+03   0.603E+00 -.734E+00 -.150E+00   0.573E-02 -.957E-01 0.748E-02
   0.102E+02 -.734E+02 -.367E+03   -.966E+01 0.730E+02 0.366E+03   -.610E+00 0.299E+00 0.363E+00   -.259E-02 -.453E-01 -.337E-01
   0.326E+01 -.164E+02 0.206E+02   -.376E+01 0.160E+02 -.204E+02   0.493E+00 0.399E+00 -.459E-01   -.257E-01 0.437E-01 -.787E-01
   -.262E+01 0.532E+02 0.376E+03   0.252E+01 -.535E+02 -.375E+03   0.863E+00 0.647E+00 -.201E+00   -.981E-02 -.102E+00 0.119E-02
   0.935E+01 0.746E+02 -.369E+03   -.877E+01 -.740E+02 0.369E+03   -.501E+00 -.553E+00 0.924E-01   -.107E-01 -.115E+00 -.237E-01
   0.297E+01 0.249E+02 0.176E+02   -.351E+01 -.245E+02 -.174E+02   0.475E+00 -.496E+00 -.233E-01   0.385E-01 0.935E-01 -.832E-01
   0.526E+02 0.172E+02 0.377E+03   -.535E+02 -.170E+02 -.376E+03   0.132E+01 0.544E+00 -.211E+00   -.186E-01 -.295E-01 -.396E-01
   0.809E+02 0.273E+02 -.379E+03   -.806E+02 -.266E+02 0.379E+03   -.325E+00 -.610E+00 0.283E+00   -.495E-01 -.240E-01 0.299E-01
   -.109E+02 0.273E+02 -.683E+01   0.112E+02 -.275E+02 0.673E+01   -.362E+00 0.666E-01 0.222E+00   -.838E-02 0.153E+00 -.493E-01
   0.518E+02 -.207E+02 0.377E+03   -.528E+02 0.206E+02 -.377E+03   0.134E+01 -.524E+00 -.151E+00   0.245E-01 -.496E-01 0.155E-01
   0.762E+02 -.307E+02 -.380E+03   -.761E+02 0.301E+02 0.380E+03   -.328E-02 0.578E+00 0.258E+00   -.205E-01 -.290E-01 -.412E-01
   -.965E+01 -.292E+02 -.431E+00   0.999E+01 0.292E+02 0.441E+00   -.350E+00 0.320E-01 0.124E+00   0.379E-03 0.124E-01 -.101E+00
   -.574E+02 -.375E+02 -.160E+02   0.566E+02 0.366E+02 0.159E+02   0.894E+00 0.853E+00 0.189E+00   -.589E-02 -.544E-01 -.630E-01
   -.230E+02 -.346E+02 0.327E+03   0.239E+02 0.354E+02 -.327E+03   -.166E+01 -.148E+01 -.162E+01   -.181E-01 -.217E-02 -.666E-03
   -.492E+02 -.675E+02 -.354E+03   0.492E+02 0.667E+02 0.355E+03   -.166E+00 0.758E+00 -.389E-01   0.247E-01 0.443E-02 -.180E-01
   -.595E+02 0.342E+02 -.188E+02   0.585E+02 -.333E+02 0.188E+02   0.991E+00 -.835E+00 0.396E-01   0.474E-01 -.798E-01 -.270E-01
   -.240E+02 0.368E+02 0.324E+03   0.249E+02 -.377E+02 -.324E+03   -.162E+01 0.143E+01 -.156E+01   -.695E-02 0.132E+00 -.399E-01
   -.476E+02 0.772E+02 -.354E+03   0.477E+02 -.762E+02 0.354E+03   -.176E+00 -.102E+01 -.420E-02   -.149E-01 0.814E-01 0.182E-01
 -----------------------------------------------------------------------------------------------
   -.257E+01 -.579E-01 -.233E+01   0.142E-12 0.568E-13 0.171E-12   0.266E+01 0.113E-01 0.347E+01   -.753E-01 0.525E-01 -.111E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.434117      0.785765      0.062276
      1.76038      4.57500      4.29450        -0.032722     -0.079717     -0.084979
      5.53571      3.24640      2.34160        -0.031451      0.045220     -0.110117
      5.59290     10.85131      0.43811        -0.430923     -0.768708      0.093014
      5.45535     10.71878      4.29191         0.030770      0.211054      0.011812
      1.81846     12.07239      2.35076        -0.006919      0.080598     -0.149343
      0.94817      0.63679      0.43811         0.356988     -0.377442      0.467180
      1.01619      0.58093      4.04467        -0.127525     -0.012912      0.112847
      6.50668      7.02630      2.32127        -0.056907      0.003335     -0.018894
      4.66562     14.69641      0.43811         0.347713      0.360836      0.491971
      4.73827     14.79397      4.05916        -0.142210     -0.090021      0.013208
      2.79503      8.29213      2.29021        -0.059600      0.007677      0.014855
      1.06958      7.21918      0.43811         0.654371     -0.333115      0.202644
      1.22078      7.18578      4.20555        -0.065828     -0.087507      0.011741
      6.31944      0.50651      2.21308        -0.034031     -0.024231      0.090207
      4.78703      8.11402      0.43811         0.748385      0.302784      0.199056
      4.90057      8.13081      4.25177         0.076217     -0.008927     -0.140820
      2.60317     14.83395      2.21935        -0.030382     -0.040253      0.114292
      2.71433     10.43072      0.43811         0.404791      0.704944      0.059782
      2.79270     10.64955      4.38224        -0.077041      0.051919      0.061201
      4.69346     12.58904      2.31520        -0.044471     -0.005756      0.075756
      6.43178      4.90248      0.43811         0.423670     -0.679733      0.069546
      6.50316      4.66737      4.38307         0.084834     -0.034299      0.056128
      0.97054      2.74674      2.30482        -0.011519      0.048366      0.031691
      3.54976      5.35722      2.36616         0.023481     -0.040472      0.061822
      3.75909      2.19525      0.43811        -0.721397     -0.640083     -1.017925
      3.42509      1.91461      4.71542        -0.104207     -0.091073      0.093732
      7.25008      9.96457      2.38048         0.072606      0.039695      0.016106
      0.04164     13.13795      0.43811        -0.701142      0.617024     -0.987319
     -0.29455     13.48583      4.73816        -0.111432      0.055033      0.098528
 -----------------------------------------------------------------------------------
    total drift:                                0.014235      0.005902      0.033251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.84849757 eV

  energy  without entropy=     -189.43697907  energy(sigma->0) =     -189.71132473
 
 d Force = 0.5695391E-01[ 0.267E-01, 0.872E-01]  d Energy = 0.5764779E-01-0.694E-03
 d Force =-0.4347156E+02[-0.438E+02,-0.431E+02]  d Ewald  =-0.4347290E+02 0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0253: real time      0.0253


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.20605      0.01731     -2.12354
      0.01731    -11.15949     -0.10852
     -2.12354     -0.10852      0.63649
  FORCES: max atom, RMS     0.213612    0.105524
  FORCE total and by dimension    0.577980    0.211054
  Stress total and by dimension   14.188785   11.159491
 Conjugate gradient step on ions:
 trial-energy change:   -0.057648  1 .order   -0.056954   -0.087223   -0.026684
  (g-gl).g = 0.402E-01      g.g   = 0.463E-01  gl.gl    = 0.103E+00
 g(Force)  = 0.463E-01   g(Stress)= 0.000E+00 ortho     =-0.292E-03
 gamma     =   0.38834
 trial     =   1.88731
 opt step  =   2.64605  (harmonic =   2.71921) maximal distance =0.04614286
 next E    =  -189.853907   (d E  =  -0.06306)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0165
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1952: real time      0.1952
     LOOP+:  cpu time     71.3165: real time     71.7698


--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0213
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8905: real time      1.8914
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9614: real time      1.9628

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.2104948E-01  (-0.3594506E+00)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7744168 magnetization 

 Broyden mixing:
  rms(total) = 0.11435E+00    rms(broyden)= 0.11433E+00
  rms(prec ) = 0.11817E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.10918348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05232903
  PAW double counting   =     19709.97540827   -19376.81945818
  entropy T*S    EENTRO =        -0.40619991
  eigenvalues    EBANDS =     -2250.50518027
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.82745790 eV

  energy without entropy =     -189.42125798  energy(sigma->0) =     -189.69205792


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7513: real time      2.7529
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8236: real time      2.8362

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.1861579E+00  (-0.8700806E-01)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.6768521 magnetization 

 Broyden mixing:
  rms(total) = 0.10258E+01    rms(broyden)= 0.10257E+01
  rms(prec ) = 0.14658E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0354
  0.0354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.29843545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05533629
  PAW double counting   =     19722.86509512   -19389.71850210
  entropy T*S    EENTRO =        -0.34014108
  eigenvalues    EBANDS =     -2250.56179522
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01361579 eV

  energy without entropy =     -189.67347470  energy(sigma->0) =     -189.90023542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0503: real time      3.0553
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0449
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1217: real time      3.1378

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) : 0.1311782E+00  (-0.9425174E-01)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.8007981 magnetization 

 Broyden mixing:
  rms(total) = 0.42349E+00    rms(broyden)= 0.42322E+00
  rms(prec ) = 0.59256E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1117
  0.2018  0.0216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.28037172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05760724
  PAW double counting   =     19723.01012491   -19389.87007870
  entropy T*S    EENTRO =        -0.35190700
  eigenvalues    EBANDS =     -2250.43263901
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.88243762 eV

  energy without entropy =     -189.53053062  energy(sigma->0) =     -189.76513528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1584: real time      3.1596
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2290: real time      3.2416

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.8415614E-01  (-0.9004754E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5206222 magnetization 

 Broyden mixing:
  rms(total) = 0.82039E+00    rms(broyden)= 0.82026E+00
  rms(prec ) = 0.11686E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2296
  0.6389  0.0260  0.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.41248247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05708727
  PAW double counting   =     19723.36731342   -19390.23361459
  entropy T*S    EENTRO =        -0.43958005
  eigenvalues    EBANDS =     -2250.29014399
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96659376 eV

  energy without entropy =     -189.52701370  energy(sigma->0) =     -189.82006707


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0331
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9469: real time      2.9480
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0193: real time      3.0315

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.1414892E-01  (-0.1107271E+00)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7810932 magnetization 

 Broyden mixing:
  rms(total) = 0.85343E+00    rms(broyden)= 0.85326E+00
  rms(prec ) = 0.11374E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2252
  0.8098  0.0433  0.0221  0.0255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12604.03421723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06847980
  PAW double counting   =     19725.24658185   -19392.16420177
  entropy T*S    EENTRO =        -0.31812453
  eigenvalues    EBANDS =     -2249.76408745
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98074268 eV

  energy without entropy =     -189.66261815  energy(sigma->0) =     -189.87470117


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9610: real time      2.9623
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0434: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0311: real time      3.0447

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1097755E+00  (-0.8721413E-01)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.8039868 magnetization 

 Broyden mixing:
  rms(total) = 0.30361E+00    rms(broyden)= 0.30346E+00
  rms(prec ) = 0.41022E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1916
  0.8204  0.0455  0.0455  0.0234  0.0234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12604.40615742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07285184
  PAW double counting   =     19726.29571715   -19393.24752745
  entropy T*S    EENTRO =        -0.39804057
  eigenvalues    EBANDS =     -2249.17263738
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.87096717 eV

  energy without entropy =     -189.47292660  energy(sigma->0) =     -189.73828698


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0285
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8993: real time      2.8998
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0452
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9705: real time      2.9796

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.1414669E-01  (-0.1766759E-01)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.8876188 magnetization 

 Broyden mixing:
  rms(total) = 0.15285E+00    rms(broyden)= 0.15275E+00
  rms(prec ) = 0.20152E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1698
  0.8100  0.0728  0.0572  0.0231  0.0231  0.0330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12604.42056060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07264314
  PAW double counting   =     19726.42175544   -19393.36632247
  entropy T*S    EENTRO =        -0.38396973
  eigenvalues    EBANDS =     -2249.16519293
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85682048 eV

  energy without entropy =     -189.47285076  energy(sigma->0) =     -189.72883057


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0331
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0151: real time      3.0165
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0864: real time      3.1001

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.3505928E-02  (-0.8275370E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.8723856 magnetization 

 Broyden mixing:
  rms(total) = 0.16781E+00    rms(broyden)= 0.16776E+00
  rms(prec ) = 0.21888E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1819
  0.7331  0.3706  0.0468  0.0468  0.0230  0.0230  0.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12604.25793480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06996252
  PAW double counting   =     19726.36142639   -19393.29293313
  entropy T*S    EENTRO =        -0.38978684
  eigenvalues    EBANDS =     -2249.33588721
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.86032641 eV

  energy without entropy =     -189.47053957  energy(sigma->0) =     -189.73039747


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0320
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8987: real time      2.8999
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9708: real time      2.9824

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.3383143E-02  (-0.4536767E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7923039 magnetization 

 Broyden mixing:
  rms(total) = 0.95497E-01    rms(broyden)= 0.95437E-01
  rms(prec ) = 0.12537E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1707
  0.6823  0.4244  0.0904  0.0471  0.0471  0.0229  0.0229  0.0288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.56050845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06113592
  PAW double counting   =     19726.14560404   -19393.01572115
  entropy T*S    EENTRO =        -0.40657345
  eigenvalues    EBANDS =     -2250.06570684
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85694327 eV

  energy without entropy =     -189.45036982  energy(sigma->0) =     -189.72141879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0983: real time      3.1001
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1694: real time      3.1828

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.1512976E-03  (-0.2956639E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7881985 magnetization 

 Broyden mixing:
  rms(total) = 0.99797E-01    rms(broyden)= 0.99757E-01
  rms(prec ) = 0.13234E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2102
  0.6386  0.6386  0.4057  0.0471  0.0471  0.0401  0.0229  0.0229  0.0288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.48996454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05986185
  PAW double counting   =     19726.19374548   -19393.05708244
  entropy T*S    EENTRO =        -0.40422720
  eigenvalues    EBANDS =     -2250.14395178
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85679197 eV

  energy without entropy =     -189.45256478  energy(sigma->0) =     -189.72204957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8515: real time      2.8591
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9230: real time      2.9425

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.6159056E-02  (-0.6423273E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7649107 magnetization 

 Broyden mixing:
  rms(total) = 0.19252E+00    rms(broyden)= 0.19248E+00
  rms(prec ) = 0.25664E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3008
  1.1612  1.1612  0.4260  0.0588  0.0464  0.0464  0.0229  0.0229  0.0284  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.47813844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05952476
  PAW double counting   =     19726.62392749   -19393.47884630
  entropy T*S    EENTRO =        -0.41012872
  eigenvalues    EBANDS =     -2250.16411647
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.86295103 eV

  energy without entropy =     -189.45282231  energy(sigma->0) =     -189.72624145


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8573: real time      2.8795
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9272: real time      2.9603

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.7744633E-02  (-0.3961631E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7745194 magnetization 

 Broyden mixing:
  rms(total) = 0.64162E-01    rms(broyden)= 0.64112E-01
  rms(prec ) = 0.81542E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2971
  1.2426  1.2426  0.4160  0.1016  0.0639  0.0469  0.0469  0.0229  0.0229  0.0285
  0.0334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.55803794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06052354
  PAW double counting   =     19727.86385153   -19394.71548328
  entropy T*S    EENTRO =        -0.41006082
  eigenvalues    EBANDS =     -2250.08082607
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85520639 eV

  energy without entropy =     -189.44514558  energy(sigma->0) =     -189.71851946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8827: real time      2.8936
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9526: real time      2.9729

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.5708192E-04  (-0.1458246E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7852082 magnetization 

 Broyden mixing:
  rms(total) = 0.60232E-01    rms(broyden)= 0.60210E-01
  rms(prec ) = 0.79908E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3331
  1.4046  1.4046  0.4366  0.4366  0.0598  0.0542  0.0468  0.0468  0.0229  0.0229
  0.0284  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.63535128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06054756
  PAW double counting   =     19728.09377471   -19394.94229940
  entropy T*S    EENTRO =        -0.40612210
  eigenvalues    EBANDS =     -2250.01052547
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85514931 eV

  energy without entropy =     -189.44902721  energy(sigma->0) =     -189.71977528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0298
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9442: real time      2.9464
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0154: real time      3.0268

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.2610227E-02  (-0.2372440E-02)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.7671337 magnetization 

 Broyden mixing:
  rms(total) = 0.12401E+00    rms(broyden)= 0.12398E+00
  rms(prec ) = 0.16247E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3912
  2.2594  1.3394  0.5580  0.5580  0.0636  0.0636  0.0467  0.0467  0.0229  0.0229
  0.0284  0.0332  0.0426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.52841965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06088579
  PAW double counting   =     19728.77348479   -19395.61854658
  entropy T*S    EENTRO =        -0.41147514
  eigenvalues    EBANDS =     -2250.11851541
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85775954 eV

  energy without entropy =     -189.44628440  energy(sigma->0) =     -189.72060116


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0310
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8249: real time      2.8546
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8948: real time      2.9360

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.2387991E-02  (-0.2346237E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7762460 magnetization 

 Broyden mixing:
  rms(total) = 0.57216E-01    rms(broyden)= 0.57182E-01
  rms(prec ) = 0.74564E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3897
  2.5720  1.2802  0.5662  0.5662  0.1006  0.0653  0.0622  0.0467  0.0467  0.0229
  0.0229  0.0284  0.0332  0.0419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.60159506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06183952
  PAW double counting   =     19730.22202693   -19397.05839846
  entropy T*S    EENTRO =        -0.40927671
  eigenvalues    EBANDS =     -2250.05479442
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85537155 eV

  energy without entropy =     -189.44609484  energy(sigma->0) =     -189.71894598


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7059: real time      2.7407
       DOS:  cpu time      0.0026: real time      0.0194
    CHARGE:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7840: real time      2.8469

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4352178E-03  (-0.1016928E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7737797 magnetization 

 Broyden mixing:
  rms(total) = 0.47875E-01    rms(broyden)= 0.47859E-01
  rms(prec ) = 0.64274E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4469
  3.2152  1.2160  0.6939  0.6939  0.4395  0.0797  0.0613  0.0613  0.0468  0.0468
  0.0229  0.0229  0.0284  0.0332  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.57865662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06207041
  PAW double counting   =     19730.59371105   -19397.42742552
  entropy T*S    EENTRO =        -0.41036936
  eigenvalues    EBANDS =     -2250.07909296
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85493633 eV

  energy without entropy =     -189.44456697  energy(sigma->0) =     -189.71814654


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5572: real time      2.5643
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6279: real time      2.6455

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2945268E-03  (-0.2797645E-03)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7751779 magnetization 

 Broyden mixing:
  rms(total) = 0.32074E-01    rms(broyden)= 0.32069E-01
  rms(prec ) = 0.42200E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4398
  3.3218  1.2108  0.6867  0.6867  0.4029  0.2822  0.0800  0.0617  0.0617  0.0468
  0.0468  0.0229  0.0229  0.0284  0.0332  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.61025549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06348263
  PAW double counting   =     19731.63506117   -19398.46439189
  entropy T*S    EENTRO =        -0.41091438
  eigenvalues    EBANDS =     -2250.05245050
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85464180 eV

  energy without entropy =     -189.44372742  energy(sigma->0) =     -189.71767034


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4713: real time      2.4726
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.5428: real time      2.5551

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.1252295E-03  (-0.2454517E-03)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7769311 magnetization 

 Broyden mixing:
  rms(total) = 0.37308E-01    rms(broyden)= 0.37304E-01
  rms(prec ) = 0.48666E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5116
  3.9712  1.1609  0.9708  0.9708  0.6164  0.4991  0.0804  0.0616  0.0616  0.0622
  0.0468  0.0468  0.0229  0.0229  0.0284  0.0332  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.64498900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06389274
  PAW double counting   =     19731.81326729   -19398.64229962
  entropy T*S    EENTRO =        -0.41069311
  eigenvalues    EBANDS =     -2250.01877198
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85476703 eV

  energy without entropy =     -189.44407392  energy(sigma->0) =     -189.71786933


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.3146: real time      2.3154
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3856: real time      2.3978

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.2858016E-03  (-0.2243417E-03)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7813764 magnetization 

 Broyden mixing:
  rms(total) = 0.10892E-01    rms(broyden)= 0.10880E-01
  rms(prec ) = 0.14527E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5698
  4.4777  1.1360  1.1360  1.0680  0.7302  0.7302  0.4705  0.0804  0.0229  0.0229
  0.0616  0.0616  0.0620  0.0468  0.0468  0.0284  0.0332  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.64767661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06599569
  PAW double counting   =     19732.79962419   -19399.62649765
  entropy T*S    EENTRO =        -0.40885109
  eigenvalues    EBANDS =     -2250.02190242
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85448123 eV

  energy without entropy =     -189.44563014  energy(sigma->0) =     -189.71819753


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0314
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.8174: real time      1.8361
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0429: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8866: real time      1.9173

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1889926E-05  (-0.3715926E-04)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7844708 magnetization 

 Broyden mixing:
  rms(total) = 0.76979E-02    rms(broyden)= 0.76965E-02
  rms(prec ) = 0.10301E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6029
  4.6600  1.2860  1.2860  1.0140  0.8106  0.8106  0.5986  0.4819  0.0804  0.0616
  0.0616  0.0620  0.0468  0.0468  0.0229  0.0229  0.0284  0.0332  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.71119792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06782705
  PAW double counting   =     19733.48881219   -19400.31718317
  entropy T*S    EENTRO =        -0.40860115
  eigenvalues    EBANDS =     -2249.95896299
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85447934 eV

  energy without entropy =     -189.44587819  energy(sigma->0) =     -189.71827896


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0319
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      1.6504: real time      1.6546
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6753: real time      1.6919

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4518377E-05  (-0.6877682E-05)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7844708 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4212.18806455
  -Hartree energ DENC   =    -12603.73264187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06828892
  PAW double counting   =     19733.76540681   -19400.59401366
  entropy T*S    EENTRO =        -0.40901039
  eigenvalues    EBANDS =     -2249.93733129
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85447482 eV

  energy without entropy =     -189.44546444  energy(sigma->0) =     -189.71813803


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8468       2 -81.8474       3 -81.7942       4 -81.8477       5 -81.8461
       6 -81.8019       7 -81.7434       8 -81.7581       9 -81.8477      10 -81.7478
      11 -81.7681      12 -81.8383      13 -88.3018      14 -88.4370      15 -89.8186
      16 -88.3206      17 -88.4443      18 -89.8136      19 -88.4192      20 -88.5230
      21 -89.4963      22 -88.4045      23 -88.5143      24 -89.5174      25 -89.0647
      26 -88.8888      27 -88.8373      28 -89.0743      29 -88.8921      30 -88.8121
 
 
 
 E-fermi :   2.5974     XC(G=0):  -6.7521     alpha+bet : -7.7536

 Fermi energy:         2.5973921971

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5935      2.00000
      2     -32.5586      2.00000
      3     -32.5076      2.00000
      4     -32.5009      2.00000
      5     -32.4710      2.00000
      6     -32.4638      2.00000
      7     -32.4602      2.00000
      8     -32.4213      2.00000
      9     -32.1877      2.00000
     10     -32.1690      2.00000
     11     -32.0594      2.00000
     12     -32.0215      2.00000
     13     -16.1851      2.00000
     14     -16.1023      2.00000
     15     -15.9255      2.00000
     16     -15.8284      2.00000
     17     -15.7595      2.00000
     18     -15.7385      2.00000
     19     -15.7297      2.00000
     20     -15.7164      2.00000
     21     -15.5985      2.00000
     22     -15.5796      2.00000
     23     -15.5504      2.00000
     24     -15.5318      2.00000
     25     -15.4719      2.00000
     26     -15.4508      2.00000
     27     -15.4371      2.00000
     28     -15.4254      2.00000
     29     -15.3860      2.00000
     30     -15.3417      2.00000
     31     -15.3313      2.00000
     32     -15.3233      2.00000
     33     -15.3089      2.00000
     34     -15.3028      2.00000
     35     -15.2563      2.00000
     36     -15.2381      2.00000
     37     -15.2134      2.00000
     38     -15.1883      2.00000
     39     -15.1617      2.00000
     40     -15.1551      2.00000
     41     -15.1427      2.00000
     42     -15.0653      2.00000
     43     -15.0508      2.00000
     44     -15.0043      2.00000
     45     -14.8602      2.00000
     46     -14.8446      2.00000
     47     -14.8020      2.00000
     48     -14.6686      2.00000
     49     -10.5936      2.00000
     50     -10.4777      2.00000
     51     -10.1969      2.00000
     52     -10.1770      2.00000
     53      -9.9223      2.00000
     54      -9.7703      2.00000
     55      -9.6803      2.00000
     56      -9.6165      2.00000
     57      -9.6023      2.00000
     58      -9.3900      2.00000
     59      -9.3804      2.00000
     60      -9.2730      2.00000
     61      -9.0996      2.00000
     62      -9.0530      2.00000
     63      -9.0042      2.00000
     64      -8.8996      2.00000
     65      -8.7790      2.00000
     66      -8.6918      2.00000
     67      -2.5938      2.00000
     68      -2.4170      2.00000
     69      -2.3156      2.00000
     70      -2.2636      2.00000
     71      -1.9922      2.00000
     72      -1.9150      2.00000
     73      -1.7835      2.00000
     74      -1.6838      2.00000
     75      -1.6269      2.00000
     76      -1.5904      2.00000
     77      -1.5085      2.00000
     78      -1.4746      2.00000
     79      -1.2518      2.00000
     80      -1.2295      2.00000
     81      -1.1875      2.00000
     82      -1.1120      2.00000
     83      -1.0695      2.00000
     84      -0.8912      2.00000
     85      -0.8270      2.00000
     86      -0.8126      2.00000
     87      -0.7270      2.00000
     88      -0.6595      2.00000
     89      -0.6380      2.00000
     90      -0.5687      2.00000
     91      -0.5322      2.00000
     92      -0.5215      2.00000
     93      -0.4226      2.00000
     94      -0.4120      2.00000
     95      -0.3261      2.00000
     96      -0.2467      2.00000
     97      -0.2070      2.00000
     98      -0.1886      2.00000
     99      -0.1664      2.00000
    100      -0.0895      2.00000
    101      -0.0032      2.00000
    102       0.0036      2.00000
    103       0.0811      2.00000
    104       0.1026      2.00000
    105       0.2667      2.00000
    106       0.2965      2.00000
    107       0.3107      2.00000
    108       0.3244      2.00000
    109       0.3820      2.00000
    110       0.4314      2.00000
    111       0.4719      2.00000
    112       0.5755      2.00000
    113       0.5945      2.00000
    114       0.6079      2.00000
    115       0.7458      2.00000
    116       0.8422      2.00000
    117       1.0012      2.00000
    118       1.0224      2.00000
    119       1.3105      2.00000
    120       1.3922      2.00000
    121       2.0381      2.00056
    122       2.5204      1.60107
    123       2.5605      1.30668
    124       2.5644      1.27491
    125       2.5910      1.05397
    126       2.6406      0.64360
    127       2.6534      0.54584
    128       2.6598      0.49899
    129       2.6675      0.44499
    130       2.6735      0.40471
    131       2.6829      0.34453
    132       2.6922      0.28873
    133       2.6957      0.26925
    134       2.6973      0.26034
    135       2.7111      0.18905
    136       2.7124      0.18277
    137       2.7154      0.16899
    138       2.7169      0.16197
    139       2.7262      0.12239
    140       2.7325      0.09809
    141       2.7351      0.08850
    142       2.7416      0.06609
    143       2.7440      0.05834
    144       2.7593      0.01499
    145       2.7626      0.00708
    146       2.7644      0.00306
    147       2.7735     -0.01574
    148       2.7756     -0.01962
    149       2.7767     -0.02166
    150       2.7833     -0.03244
    151       2.7854     -0.03550
    152       2.7876     -0.03848

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5886      2.00000
      2     -32.5636      2.00000
      3     -32.5076      2.00000
      4     -32.5009      2.00000
      5     -32.4680      2.00000
      6     -32.4640      2.00000
      7     -32.4587      2.00000
      8     -32.4259      2.00000
      9     -32.1879      2.00000
     10     -32.1691      2.00000
     11     -32.0552      2.00000
     12     -32.0258      2.00000
     13     -16.1638      2.00000
     14     -16.0917      2.00000
     15     -15.9256      2.00000
     16     -15.8525      2.00000
     17     -15.7572      2.00000
     18     -15.7235      2.00000
     19     -15.7068      2.00000
     20     -15.6824      2.00000
     21     -15.5740      2.00000
     22     -15.5638      2.00000
     23     -15.5489      2.00000
     24     -15.5414      2.00000
     25     -15.4938      2.00000
     26     -15.4557      2.00000
     27     -15.4488      2.00000
     28     -15.4361      2.00000
     29     -15.4044      2.00000
     30     -15.3433      2.00000
     31     -15.3293      2.00000
     32     -15.3237      2.00000
     33     -15.3219      2.00000
     34     -15.3007      2.00000
     35     -15.2480      2.00000
     36     -15.2345      2.00000
     37     -15.2193      2.00000
     38     -15.1975      2.00000
     39     -15.1608      2.00000
     40     -15.1479      2.00000
     41     -15.1171      2.00000
     42     -15.0777      2.00000
     43     -15.0611      2.00000
     44     -14.9947      2.00000
     45     -14.8853      2.00000
     46     -14.8740      2.00000
     47     -14.7953      2.00000
     48     -14.7095      2.00000
     49     -10.5371      2.00000
     50     -10.4630      2.00000
     51     -10.1883      2.00000
     52     -10.1695      2.00000
     53      -9.8888      2.00000
     54      -9.7739      2.00000
     55      -9.6667      2.00000
     56      -9.6249      2.00000
     57      -9.5977      2.00000
     58      -9.4003      2.00000
     59      -9.3516      2.00000
     60      -9.2485      2.00000
     61      -9.1010      2.00000
     62      -9.0803      2.00000
     63      -9.0032      2.00000
     64      -8.9237      2.00000
     65      -8.8148      2.00000
     66      -8.7366      2.00000
     67      -2.6307      2.00000
     68      -2.4782      2.00000
     69      -2.2423      2.00000
     70      -2.2238      2.00000
     71      -1.9618      2.00000
     72      -1.9479      2.00000
     73      -1.8102      2.00000
     74      -1.7044      2.00000
     75      -1.6739      2.00000
     76      -1.6077      2.00000
     77      -1.5363      2.00000
     78      -1.4423      2.00000
     79      -1.3007      2.00000
     80      -1.2902      2.00000
     81      -1.2170      2.00000
     82      -1.1757      2.00000
     83      -1.0903      2.00000
     84      -0.9256      2.00000
     85      -0.8525      2.00000
     86      -0.8307      2.00000
     87      -0.7594      2.00000
     88      -0.7074      2.00000
     89      -0.6349      2.00000
     90      -0.6290      2.00000
     91      -0.5092      2.00000
     92      -0.4774      2.00000
     93      -0.4494      2.00000
     94      -0.4171      2.00000
     95      -0.3337      2.00000
     96      -0.3274      2.00000
     97      -0.2183      2.00000
     98      -0.1915      2.00000
     99      -0.1032      2.00000
    100      -0.0093      2.00000
    101       0.0423      2.00000
    102       0.0643      2.00000
    103       0.0925      2.00000
    104       0.1186      2.00000
    105       0.2626      2.00000
    106       0.2708      2.00000
    107       0.2970      2.00000
    108       0.3471      2.00000
    109       0.4230      2.00000
    110       0.4721      2.00000
    111       0.5119      2.00000
    112       0.5229      2.00000
    113       0.6577      2.00000
    114       0.7219      2.00000
    115       0.7947      2.00000
    116       0.8900      2.00000
    117       1.0132      2.00000
    118       1.0709      2.00000
    119       1.2586      2.00000
    120       1.3447      2.00000
    121       2.2077      2.01880
    122       2.4943      1.75706
    123       2.5340      1.50811
    124       2.6084      0.90734
    125       2.6090      0.90173
    126       2.6396      0.65178
    127       2.6451      0.60841
    128       2.6616      0.48662
    129       2.6705      0.42505
    130       2.6754      0.39245
    131       2.6785      0.37206
    132       2.6884      0.31117
    133       2.7010      0.24016
    134       2.7048      0.22058
    135       2.7077      0.20584
    136       2.7163      0.16501
    137       2.7185      0.15516
    138       2.7203      0.14697
    139       2.7256      0.12466
    140       2.7284      0.11364
    141       2.7301      0.10694
    142       2.7344      0.09102
    143       2.7487      0.04398
    144       2.7544      0.02768
    145       2.7578      0.01884
    146       2.7665     -0.00159
    147       2.7710     -0.01084
    148       2.7726     -0.01414
    149       2.7794     -0.02625
    150       2.7805     -0.02803
    151       2.7826     -0.03124
    152       2.7852     -0.03513

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5792      2.00000
      2     -32.5730      2.00000
      3     -32.5076      2.00000
      4     -32.5008      2.00000
      5     -32.4653      2.00000
      6     -32.4643      2.00000
      7     -32.4551      2.00000
      8     -32.4317      2.00000
      9     -32.1879      2.00000
     10     -32.1692      2.00000
     11     -32.0490      2.00000
     12     -32.0319      2.00000
     13     -16.1212      2.00000
     14     -16.1103      2.00000
     15     -15.8999      2.00000
     16     -15.8891      2.00000
     17     -15.7400      2.00000
     18     -15.7360      2.00000
     19     -15.6213      2.00000
     20     -15.6201      2.00000
     21     -15.6079      2.00000
     22     -15.6050      2.00000
     23     -15.5473      2.00000
     24     -15.5328      2.00000
     25     -15.4745      2.00000
     26     -15.4716      2.00000
     27     -15.4683      2.00000
     28     -15.4589      2.00000
     29     -15.3852      2.00000
     30     -15.3754      2.00000
     31     -15.3311      2.00000
     32     -15.3287      2.00000
     33     -15.3109      2.00000
     34     -15.3044      2.00000
     35     -15.2686      2.00000
     36     -15.2560      2.00000
     37     -15.2189      2.00000
     38     -15.2112      2.00000
     39     -15.1348      2.00000
     40     -15.1201      2.00000
     41     -15.0988      2.00000
     42     -15.0869      2.00000
     43     -15.0185      2.00000
     44     -15.0091      2.00000
     45     -14.9311      2.00000
     46     -14.9202      2.00000
     47     -14.7700      2.00000
     48     -14.7628      2.00000
     49     -10.4668      2.00000
     50     -10.4646      2.00000
     51     -10.1765      2.00000
     52     -10.1643      2.00000
     53      -9.8098      2.00000
     54      -9.7994      2.00000
     55      -9.6611      2.00000
     56      -9.6590      2.00000
     57      -9.5207      2.00000
     58      -9.4806      2.00000
     59      -9.2911      2.00000
     60      -9.2716      2.00000
     61      -9.0935      2.00000
     62      -9.0815      2.00000
     63      -8.9865      2.00000
     64      -8.9757      2.00000
     65      -8.8235      2.00000
     66      -8.8062      2.00000
     67      -2.6161      2.00000
     68      -2.5893      2.00000
     69      -2.1257      2.00000
     70      -2.1215      2.00000
     71      -2.0281      2.00000
     72      -2.0221      2.00000
     73      -1.7793      2.00000
     74      -1.7651      2.00000
     75      -1.6930      2.00000
     76      -1.6813      2.00000
     77      -1.4810      2.00000
     78      -1.4781      2.00000
     79      -1.3491      2.00000
     80      -1.3371      2.00000
     81      -1.2717      2.00000
     82      -1.2641      2.00000
     83      -0.9752      2.00000
     84      -0.9743      2.00000
     85      -0.8852      2.00000
     86      -0.8682      2.00000
     87      -0.7677      2.00000
     88      -0.7524      2.00000
     89      -0.6981      2.00000
     90      -0.6806      2.00000
     91      -0.5147      2.00000
     92      -0.5063      2.00000
     93      -0.4271      2.00000
     94      -0.4153      2.00000
     95      -0.2991      2.00000
     96      -0.2883      2.00000
     97      -0.1425      2.00000
     98      -0.1285      2.00000
     99      -0.0699      2.00000
    100      -0.0582      2.00000
    101       0.0103      2.00000
    102       0.0175      2.00000
    103       0.1457      2.00000
    104       0.1554      2.00000
    105       0.2177      2.00000
    106       0.2385      2.00000
    107       0.3830      2.00000
    108       0.3887      2.00000
    109       0.4736      2.00000
    110       0.4813      2.00000
    111       0.5606      2.00000
    112       0.5665      2.00000
    113       0.7047      2.00000
    114       0.7116      2.00000
    115       0.8407      2.00000
    116       0.8576      2.00000
    117       1.0645      2.00000
    118       1.0747      2.00000
    119       1.2928      2.00000
    120       1.3091      2.00000
    121       2.4323      1.99262
    122       2.4364      1.98252
    123       2.5736      1.19998
    124       2.5772      1.17002
    125       2.6042      0.94278
    126       2.6064      0.92395
    127       2.6568      0.52111
    128       2.6580      0.51230
    129       2.6697      0.42987
    130       2.6723      0.41271
    131       2.6793      0.36686
    132       2.6799      0.36318
    133       2.7054      0.21752
    134       2.7064      0.21255
    135       2.7104      0.19282
    136       2.7112      0.18859
    137       2.7133      0.17866
    138       2.7149      0.17140
    139       2.7280      0.11502
    140       2.7286      0.11295
    141       2.7396      0.07281
    142       2.7405      0.06974
    143       2.7455      0.05353
    144       2.7470      0.04899
    145       2.7666     -0.00171
    146       2.7676     -0.00387
    147       2.7731     -0.01504
    148       2.7743     -0.01726
    149       2.7779     -0.02367
    150       2.7799     -0.02696
    151       2.7837     -0.03303
    152       2.7854     -0.03542

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5934      2.00000
      2     -32.5586      2.00000
      3     -32.5076      2.00000
      4     -32.5009      2.00000
      5     -32.4709      2.00000
      6     -32.4638      2.00000
      7     -32.4601      2.00000
      8     -32.4213      2.00000
      9     -32.1877      2.00000
     10     -32.1690      2.00000
     11     -32.0593      2.00000
     12     -32.0215      2.00000
     13     -16.1852      2.00000
     14     -16.1019      2.00000
     15     -15.9258      2.00000
     16     -15.8294      2.00000
     17     -15.7582      2.00000
     18     -15.7308      2.00000
     19     -15.7265      2.00000
     20     -15.7126      2.00000
     21     -15.6015      2.00000
     22     -15.5953      2.00000
     23     -15.5682      2.00000
     24     -15.5344      2.00000
     25     -15.4674      2.00000
     26     -15.4570      2.00000
     27     -15.4255      2.00000
     28     -15.3942      2.00000
     29     -15.3785      2.00000
     30     -15.3542      2.00000
     31     -15.3384      2.00000
     32     -15.3298      2.00000
     33     -15.3140      2.00000
     34     -15.3064      2.00000
     35     -15.2701      2.00000
     36     -15.2380      2.00000
     37     -15.2057      2.00000
     38     -15.1854      2.00000
     39     -15.1633      2.00000
     40     -15.1472      2.00000
     41     -15.1232      2.00000
     42     -15.0654      2.00000
     43     -15.0509      2.00000
     44     -15.0085      2.00000
     45     -14.8617      2.00000
     46     -14.8470      2.00000
     47     -14.8064      2.00000
     48     -14.6687      2.00000
     49     -10.5704      2.00000
     50     -10.4970      2.00000
     51     -10.1955      2.00000
     52     -10.1829      2.00000
     53      -9.9388      2.00000
     54      -9.7633      2.00000
     55      -9.6916      2.00000
     56      -9.6076      2.00000
     57      -9.5923      2.00000
     58      -9.4203      2.00000
     59      -9.3196      2.00000
     60      -9.2853      2.00000
     61      -9.0909      2.00000
     62      -9.0701      2.00000
     63      -9.0162      2.00000
     64      -8.8933      2.00000
     65      -8.7778      2.00000
     66      -8.6946      2.00000
     67      -2.5901      2.00000
     68      -2.4238      2.00000
     69      -2.3088      2.00000
     70      -2.2629      2.00000
     71      -2.0181      2.00000
     72      -1.8956      2.00000
     73      -1.7885      2.00000
     74      -1.6437      2.00000
     75      -1.6305      2.00000
     76      -1.5790      2.00000
     77      -1.4846      2.00000
     78      -1.4421      2.00000
     79      -1.3359      2.00000
     80      -1.2596      2.00000
     81      -1.1563      2.00000
     82      -1.1087      2.00000
     83      -1.0578      2.00000
     84      -0.9116      2.00000
     85      -0.8628      2.00000
     86      -0.8172      2.00000
     87      -0.7707      2.00000
     88      -0.7217      2.00000
     89      -0.6482      2.00000
     90      -0.6249      2.00000
     91      -0.5177      2.00000
     92      -0.5106      2.00000
     93      -0.3577      2.00000
     94      -0.3427      2.00000
     95      -0.2743      2.00000
     96      -0.2591      2.00000
     97      -0.1869      2.00000
     98      -0.1696      2.00000
     99      -0.1426      2.00000
    100      -0.0988      2.00000
    101      -0.0483      2.00000
    102      -0.0034      2.00000
    103       0.0867      2.00000
    104       0.1973      2.00000
    105       0.2399      2.00000
    106       0.2936      2.00000
    107       0.3060      2.00000
    108       0.3504      2.00000
    109       0.3511      2.00000
    110       0.4087      2.00000
    111       0.4652      2.00000
    112       0.5367      2.00000
    113       0.5825      2.00000
    114       0.6234      2.00000
    115       0.7847      2.00000
    116       0.8690      2.00000
    117       0.9280      2.00000
    118       1.0410      2.00000
    119       1.3220      2.00000
    120       1.3699      2.00000
    121       2.0481      2.00072
    122       2.5340      1.50804
    123       2.5454      1.42420
    124       2.5656      1.26505
    125       2.5886      1.07430
    126       2.6397      0.65060
    127       2.6565      0.52327
    128       2.6672      0.44703
    129       2.6686      0.43746
    130       2.6711      0.42095
    131       2.6865      0.32269
    132       2.6886      0.30978
    133       2.6910      0.29619
    134       2.7055      0.21684
    135       2.7077      0.20584
    136       2.7090      0.19934
    137       2.7185      0.15490
    138       2.7210      0.14408
    139       2.7231      0.13539
    140       2.7257      0.12448
    141       2.7311      0.10314
    142       2.7363      0.08417
    143       2.7469      0.04924
    144       2.7586      0.01692
    145       2.7601      0.01314
    146       2.7670     -0.00262
    147       2.7733     -0.01548
    148       2.7777     -0.02327
    149       2.7827     -0.03146
    150       2.7875     -0.03842
    151       2.7883     -0.03946
    152       2.7930     -0.04538

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5886      2.00000
      2     -32.5636      2.00000
      3     -32.5076      2.00000
      4     -32.5009      2.00000
      5     -32.4679      2.00000
      6     -32.4640      2.00000
      7     -32.4587      2.00000
      8     -32.4258      2.00000
      9     -32.1879      2.00000
     10     -32.1691      2.00000
     11     -32.0551      2.00000
     12     -32.0258      2.00000
     13     -16.1638      2.00000
     14     -16.0914      2.00000
     15     -15.9260      2.00000
     16     -15.8532      2.00000
     17     -15.7537      2.00000
     18     -15.7272      2.00000
     19     -15.6957      2.00000
     20     -15.6804      2.00000
     21     -15.5768      2.00000
     22     -15.5676      2.00000
     23     -15.5515      2.00000
     24     -15.5472      2.00000
     25     -15.5082      2.00000
     26     -15.4714      2.00000
     27     -15.4591      2.00000
     28     -15.3986      2.00000
     29     -15.3866      2.00000
     30     -15.3479      2.00000
     31     -15.3426      2.00000
     32     -15.3288      2.00000
     33     -15.3228      2.00000
     34     -15.2988      2.00000
     35     -15.2478      2.00000
     36     -15.2382      2.00000
     37     -15.2062      2.00000
     38     -15.1970      2.00000
     39     -15.1623      2.00000
     40     -15.1419      2.00000
     41     -15.1130      2.00000
     42     -15.0755      2.00000
     43     -15.0623      2.00000
     44     -14.9977      2.00000
     45     -14.8869      2.00000
     46     -14.8762      2.00000
     47     -14.7983      2.00000
     48     -14.7093      2.00000
     49     -10.5237      2.00000
     50     -10.4740      2.00000
     51     -10.1850      2.00000
     52     -10.1727      2.00000
     53      -9.8963      2.00000
     54      -9.7842      2.00000
     55      -9.6692      2.00000
     56      -9.6254      2.00000
     57      -9.5799      2.00000
     58      -9.4209      2.00000
     59      -9.3053      2.00000
     60      -9.2631      2.00000
     61      -9.1180      2.00000
     62      -9.0693      2.00000
     63      -9.0076      2.00000
     64      -8.9202      2.00000
     65      -8.8144      2.00000
     66      -8.7408      2.00000
     67      -2.6280      2.00000
     68      -2.4862      2.00000
     69      -2.2309      2.00000
     70      -2.2268      2.00000
     71      -1.9773      2.00000
     72      -1.9364      2.00000
     73      -1.8264      2.00000
     74      -1.7110      2.00000
     75      -1.6770      2.00000
     76      -1.6063      2.00000
     77      -1.4739      2.00000
     78      -1.3927      2.00000
     79      -1.2882      2.00000
     80      -1.2692      2.00000
     81      -1.2508      2.00000
     82      -1.2020      2.00000
     83      -1.0845      2.00000
     84      -0.9695      2.00000
     85      -0.8902      2.00000
     86      -0.8510      2.00000
     87      -0.7768      2.00000
     88      -0.7522      2.00000
     89      -0.6695      2.00000
     90      -0.6494      2.00000
     91      -0.5505      2.00000
     92      -0.4564      2.00000
     93      -0.4222      2.00000
     94      -0.4027      2.00000
     95      -0.3111      2.00000
     96      -0.2424      2.00000
     97      -0.2185      2.00000
     98      -0.1439      2.00000
     99      -0.1368      2.00000
    100       0.0335      2.00000
    101       0.0690      2.00000
    102       0.0863      2.00000
    103       0.1191      2.00000
    104       0.1891      2.00000
    105       0.2348      2.00000
    106       0.2750      2.00000
    107       0.3031      2.00000
    108       0.3206      2.00000
    109       0.3609      2.00000
    110       0.4471      2.00000
    111       0.4588      2.00000
    112       0.5034      2.00000
    113       0.6868      2.00000
    114       0.7072      2.00000
    115       0.7731      2.00000
    116       0.9049      2.00000
    117       0.9959      2.00000
    118       1.0871      2.00000
    119       1.2835      2.00000
    120       1.3381      2.00000
    121       2.2122      2.02016
    122       2.5062      1.68992
    123       2.5230      1.58384
    124       2.6056      0.93071
    125       2.6086      0.90547
    126       2.6331      0.70271
    127       2.6448      0.61114
    128       2.6659      0.45630
    129       2.6723      0.41294
    130       2.6740      0.40124
    131       2.6807      0.35850
    132       2.6926      0.28692
    133       2.6980      0.25649
    134       2.7019      0.23560
    135       2.7091      0.19884
    136       2.7167      0.16324
    137       2.7185      0.15483
    138       2.7204      0.14658
    139       2.7241      0.13091
    140       2.7281      0.11493
    141       2.7306      0.10514
    142       2.7411      0.06768
    143       2.7473      0.04807
    144       2.7524      0.03314
    145       2.7595      0.01459
    146       2.7641      0.00375
    147       2.7650      0.00167
    148       2.7681     -0.00505
    149       2.7719     -0.01264
    150       2.7859     -0.03617
    151       2.7875     -0.03843
    152       2.7908     -0.04266

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5791      2.00000
      2     -32.5729      2.00000
      3     -32.5075      2.00000
      4     -32.5008      2.00000
      5     -32.4652      2.00000
      6     -32.4643      2.00000
      7     -32.4551      2.00000
      8     -32.4317      2.00000
      9     -32.1879      2.00000
     10     -32.1692      2.00000
     11     -32.0490      2.00000
     12     -32.0319      2.00000
     13     -16.1210      2.00000
     14     -16.1101      2.00000
     15     -15.9006      2.00000
     16     -15.8899      2.00000
     17     -15.7367      2.00000
     18     -15.7328      2.00000
     19     -15.6213      2.00000
     20     -15.6204      2.00000
     21     -15.6047      2.00000
     22     -15.6017      2.00000
     23     -15.5504      2.00000
     24     -15.5347      2.00000
     25     -15.4958      2.00000
     26     -15.4928      2.00000
     27     -15.4538      2.00000
     28     -15.4466      2.00000
     29     -15.3878      2.00000
     30     -15.3804      2.00000
     31     -15.3311      2.00000
     32     -15.3289      2.00000
     33     -15.3095      2.00000
     34     -15.3022      2.00000
     35     -15.2687      2.00000
     36     -15.2560      2.00000
     37     -15.2048      2.00000
     38     -15.1983      2.00000
     39     -15.1342      2.00000
     40     -15.1201      2.00000
     41     -15.1030      2.00000
     42     -15.0905      2.00000
     43     -15.0194      2.00000
     44     -15.0099      2.00000
     45     -14.9328      2.00000
     46     -14.9219      2.00000
     47     -14.7706      2.00000
     48     -14.7636      2.00000
     49     -10.4667      2.00000
     50     -10.4644      2.00000
     51     -10.1760      2.00000
     52     -10.1638      2.00000
     53      -9.8090      2.00000
     54      -9.7993      2.00000
     55      -9.6629      2.00000
     56      -9.6610      2.00000
     57      -9.5235      2.00000
     58      -9.4837      2.00000
     59      -9.2845      2.00000
     60      -9.2654      2.00000
     61      -9.0944      2.00000
     62      -9.0824      2.00000
     63      -8.9870      2.00000
     64      -8.9764      2.00000
     65      -8.8247      2.00000
     66      -8.8073      2.00000
     67      -2.6183      2.00000
     68      -2.5916      2.00000
     69      -2.1292      2.00000
     70      -2.1263      2.00000
     71      -2.0224      2.00000
     72      -2.0171      2.00000
     73      -1.7834      2.00000
     74      -1.7680      2.00000
     75      -1.7121      2.00000
     76      -1.6990      2.00000
     77      -1.4312      2.00000
     78      -1.4253      2.00000
     79      -1.3156      2.00000
     80      -1.3024      2.00000
     81      -1.2890      2.00000
     82      -1.2771      2.00000
     83      -0.9805      2.00000
     84      -0.9764      2.00000
     85      -0.9180      2.00000
     86      -0.8998      2.00000
     87      -0.8296      2.00000
     88      -0.8042      2.00000
     89      -0.6709      2.00000
     90      -0.6677      2.00000
     91      -0.5345      2.00000
     92      -0.5241      2.00000
     93      -0.4458      2.00000
     94      -0.4351      2.00000
     95      -0.2936      2.00000
     96      -0.2799      2.00000
     97      -0.0891      2.00000
     98      -0.0780      2.00000
     99      -0.0430      2.00000
    100      -0.0411      2.00000
    101      -0.0099      2.00000
    102       0.0025      2.00000
    103       0.1618      2.00000
    104       0.1688      2.00000
    105       0.2859      2.00000
    106       0.2894      2.00000
    107       0.3553      2.00000
    108       0.3632      2.00000
    109       0.4618      2.00000
    110       0.4753      2.00000
    111       0.5429      2.00000
    112       0.5481      2.00000
    113       0.6754      2.00000
    114       0.6849      2.00000
    115       0.8380      2.00000
    116       0.8588      2.00000
    117       1.0678      2.00000
    118       1.0773      2.00000
    119       1.2949      2.00000
    120       1.3104      2.00000
    121       2.4363      1.98296
    122       2.4401      1.97291
    123       2.5701      1.22819
    124       2.5731      1.20422
    125       2.6056      0.93035
    126       2.6092      0.90016
    127       2.6528      0.55020
    128       2.6543      0.53951
    129       2.6678      0.44295
    130       2.6699      0.42879
    131       2.6797      0.36458
    132       2.6821      0.34921
    133       2.7067      0.21072
    134       2.7078      0.20540
    135       2.7102      0.19343
    136       2.7110      0.18950
    137       2.7190      0.15271
    138       2.7196      0.15017
    139       2.7295      0.10925
    140       2.7300      0.10725
    141       2.7339      0.09276
    142       2.7347      0.08977
    143       2.7465      0.05052
    144       2.7473      0.04809
    145       2.7669     -0.00256
    146       2.7688     -0.00652
    147       2.7720     -0.01288
    148       2.7742     -0.01705
    149       2.7796     -0.02648
    150       2.7831     -0.03206
    151       2.7834     -0.03253
    152       2.7852     -0.03519


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.331 -18.226   0.030  -0.150   0.042  -0.020   0.091  -0.025
-18.226   9.371  -0.014   0.071  -0.020   0.011  -0.056   0.015
  0.030  -0.014  13.351   0.001   0.002  -6.365  -0.002  -0.001
 -0.150   0.071   0.001  13.345   0.002  -0.002  -6.348  -0.004
  0.042  -0.020   0.002   0.002  13.342  -0.001  -0.004  -6.351
 -0.020   0.011  -6.365  -0.002  -0.001  14.246   0.003   0.003
  0.091  -0.056  -0.002  -6.348  -0.004   0.003  14.229   0.003
 -0.025   0.015  -0.001  -0.004  -6.351   0.003   0.003  14.230
  0.002   0.000   0.016  -0.002   0.008  -0.007   0.000  -0.005
  0.001  -0.000  -0.045   0.009  -0.002   0.021  -0.005   0.000
 -0.000   0.000  -0.006  -0.057  -0.008   0.003   0.025   0.003
  0.001  -0.000  -0.002   0.014  -0.048   0.000  -0.006   0.021
 -0.004   0.001  -0.011  -0.001   0.012   0.006   0.000  -0.005
 -0.004  -0.000  -0.030   0.003  -0.016   0.015  -0.001   0.010
 -0.003   0.000   0.087  -0.018   0.003  -0.045   0.011  -0.001
  0.002  -0.001   0.011   0.108   0.015  -0.007  -0.054  -0.007
 -0.003   0.001   0.003  -0.026   0.090  -0.001   0.013  -0.046
  0.008  -0.002   0.021   0.002  -0.022  -0.012  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.002  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001   0.000
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.002  -0.001
  0.002  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001   0.000
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.978  -0.057   0.001  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.057   0.620  -0.008  -0.153   0.029   0.002   0.029  -0.004  -0.009  -0.007  -0.047   0.082  -0.030  -0.001  -0.005  -0.008
  0.001  -0.008   2.021  -0.003  -0.007  -0.010   0.002   0.004   0.013  -0.081   0.013  -0.036   0.021  -0.001  -0.006   0.002
 -0.010  -0.153  -0.003   2.004   0.003   0.002   0.001  -0.003  -0.035   0.001  -0.089  -0.008  -0.002  -0.004  -0.001  -0.005
  0.003   0.029  -0.007   0.003   2.020   0.004  -0.003  -0.009  -0.005  -0.037  -0.032  -0.086   0.032  -0.002  -0.004  -0.002
 -0.001   0.002  -0.010   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.021  -0.004   0.014  -0.005  -0.001   0.003  -0.001
 -0.006   0.029   0.002   0.001  -0.003  -0.000   0.004   0.001   0.013  -0.003   0.022   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.009  -0.001   0.001   0.006   0.001   0.014   0.011   0.024  -0.008   0.000   0.002   0.002
  0.007  -0.009   0.013  -0.035  -0.005  -0.005   0.013   0.001   0.376  -0.024   0.104   0.062   0.030   0.055  -0.004   0.018
  0.003  -0.007  -0.081   0.001  -0.037   0.021  -0.003   0.014  -0.024   0.356  -0.019   0.126   0.057  -0.004   0.053  -0.004
  0.012  -0.047   0.013  -0.089  -0.032  -0.004   0.022   0.011   0.104  -0.019   0.377   0.023   0.042   0.019  -0.004   0.050
 -0.006   0.082  -0.036  -0.008  -0.086   0.014   0.006   0.024   0.062   0.126   0.023   0.361   0.071   0.007   0.021   0.005
  0.001  -0.030   0.021  -0.002   0.032  -0.005   0.001  -0.008   0.030   0.057   0.042   0.071   0.482   0.005   0.011   0.005
  0.002  -0.001  -0.001  -0.004  -0.002  -0.001   0.002   0.000   0.055  -0.004   0.019   0.007   0.005   0.009  -0.001   0.003
  0.001  -0.005  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.004   0.053  -0.004   0.021   0.011  -0.001   0.008  -0.001
  0.001  -0.008   0.002  -0.005  -0.002  -0.001   0.003   0.002   0.018  -0.004   0.050   0.005   0.005   0.003  -0.001   0.007
  0.000   0.013  -0.004  -0.002  -0.005   0.002   0.001   0.004   0.007   0.021   0.005   0.053   0.013   0.001   0.004   0.001
 -0.002  -0.004   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.012   0.014  -0.019   0.028  -0.063   0.010  -0.018   0.003  -0.160  -0.028  -0.149  -0.182  -0.285  -0.025  -0.006  -0.021
  0.033  -0.483  -0.001  -0.005   0.003   0.012  -0.040  -0.011  -0.380   0.035  -0.174  -0.084   0.030  -0.060   0.009  -0.026
 -0.008   0.154  -0.151  -0.030   0.077   0.019   0.011  -0.042  -0.003  -0.387   0.030  -0.274  -0.234   0.001  -0.066   0.005
  0.000   0.122   0.020  -0.159  -0.027  -0.007   0.020   0.006   0.192   0.002  -0.125  -0.001  -0.007   0.029  -0.003  -0.019
  0.016  -0.257   0.079   0.056  -0.132  -0.042  -0.016   0.010  -0.058  -0.279  -0.038  -0.408  -0.273  -0.009  -0.046  -0.006
  0.001  -0.034   0.055  -0.003   0.079  -0.028  -0.001  -0.033   0.021  -0.242  -0.003  -0.270  -0.242   0.003  -0.042  -0.000
 -0.019  -0.008   0.124   0.035  -0.005  -0.030  -0.019  -0.001  -0.150   0.199  -0.128   0.022   0.417  -0.027   0.035  -0.019
  0.012  -0.001   0.037  -0.034   0.070  -0.017   0.020  -0.005   0.225   0.040   0.143   0.216   0.312   0.031   0.008   0.022
 -0.037   0.527   0.003  -0.005  -0.014  -0.014   0.044   0.016   0.428  -0.049   0.189   0.105  -0.028   0.069  -0.011   0.029
  0.009  -0.167   0.181   0.036  -0.094  -0.028  -0.013   0.047   0.034   0.450  -0.055   0.314   0.251   0.001   0.076  -0.007
 -0.000  -0.107  -0.023   0.175   0.035   0.008  -0.023  -0.009  -0.238   0.008   0.185  -0.021   0.002  -0.035   0.003   0.026
 -0.018   0.287  -0.092  -0.061   0.149   0.046   0.017  -0.013   0.094   0.298  -0.023   0.481   0.300   0.012   0.050   0.001
 -0.002   0.049  -0.066   0.004  -0.096   0.032   0.000   0.038  -0.014   0.293   0.006   0.315   0.256  -0.003   0.048   0.000
  0.019   0.013  -0.143  -0.041   0.001   0.036   0.021   0.002   0.195  -0.219   0.115  -0.002  -0.526   0.032  -0.039   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0457: real time      0.0457
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7579: real time      0.7579
    STRESS:  cpu time      1.0821: real time      1.0826
    FORCOR:  cpu time      0.0201: real time      0.0201
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5927.08040  5980.06616-16119.38008    -0.07383    -9.20540    84.09521
  Hartree 10708.66514 10727.71303 -8832.54813     0.48674    -4.48248    49.63878
  E(xc)   -1031.46685 -1031.51204 -1035.32269    -0.01226    -0.03829     0.18545
  Local  -21594.80940-21662.99927 20010.14345    -0.37841    13.73259  -134.10954
  n-local  2085.50511  2085.68382  2097.24905     0.00748     0.16131    -0.48041
  augment  -549.39162  -547.62883  -545.32061     0.04158     0.07123    -0.05876
  Kinetic  3932.85076  3924.31519  3912.56408    -0.08356    -0.27997    -1.25866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.85580   -10.65129     1.09572    -0.01226    -0.04102    -1.98793
  in kB     -10.03227   -13.60226     1.39929    -0.01565    -0.05239    -2.53869
  external pressure =       -7.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.503E+02 -.574E+02 0.670E+03   0.480E+02 0.564E+02 -.663E+03   0.185E+01 0.185E+01 -.696E+01   -.146E-01 -.720E-01 0.118E-01
   -.814E+02 -.280E+02 -.663E+03   0.779E+02 0.296E+02 0.656E+03   0.348E+01 -.166E+01 0.624E+01   -.399E-02 -.269E-01 -.712E-01
   0.734E+02 -.237E+02 -.336E+02   -.702E+02 0.261E+02 0.319E+02   -.322E+01 -.251E+01 0.155E+01   0.174E-01 0.648E-01 -.316E-01
   -.522E+02 0.541E+02 0.667E+03   0.499E+02 -.530E+02 -.660E+03   0.191E+01 -.180E+01 -.691E+01   0.151E-01 -.649E-01 -.471E-01
   -.880E+02 0.124E+02 -.661E+03   0.843E+02 -.144E+02 0.655E+03   0.373E+01 0.241E+01 0.613E+01   0.779E-02 -.651E-01 0.450E-01
   0.752E+02 0.211E+02 -.388E+02   -.719E+02 -.237E+02 0.369E+02   -.327E+01 0.263E+01 0.171E+01   -.199E-01 0.526E-01 -.906E-02
   0.100E+02 -.169E+02 0.712E+03   -.989E+01 0.160E+02 -.704E+03   0.224E+00 0.286E+00 -.757E+01   0.614E-02 0.189E+00 -.152E-01
   0.234E+02 -.656E+00 -.646E+03   -.222E+02 -.154E+00 0.638E+03   -.137E+01 0.621E+00 0.779E+01   0.495E-02 0.145E+00 -.655E-01
   0.208E+02 -.585E+01 -.146E+02   -.204E+02 0.599E+01 0.126E+02   -.469E+00 0.150E-01 0.194E+01   0.238E-01 -.174E+00 -.234E-01
   0.114E+02 0.241E+02 0.708E+03   -.112E+02 -.236E+02 -.700E+03   0.181E+00 -.361E+00 -.740E+01   -.559E-02 0.183E+00 -.116E-01
   0.272E+02 0.125E+02 -.646E+03   -.259E+02 -.118E+02 0.639E+03   -.141E+01 -.946E+00 0.759E+01   -.252E-02 0.136E+00 0.265E-01
   0.241E+02 0.909E+00 -.661E+01   -.238E+02 -.762E+00 0.462E+01   -.420E+00 0.433E-01 0.190E+01   -.257E-01 -.184E+00 -.558E-02
   0.155E+01 -.551E+02 0.375E+03   -.154E+01 0.556E+02 -.375E+03   0.663E+00 -.700E+00 -.874E-01   -.347E-02 -.108E+00 0.500E-02
   0.111E+02 -.737E+02 -.366E+03   -.105E+02 0.733E+02 0.366E+03   -.677E+00 0.404E+00 0.425E+00   -.386E-02 -.867E-01 -.222E-01
   0.542E+01 -.167E+02 0.202E+02   -.598E+01 0.162E+02 -.201E+02   0.351E+00 0.387E+00 -.393E-01   0.763E-01 0.936E-01 -.196E-01
   -.155E+01 0.535E+02 0.376E+03   0.146E+01 -.537E+02 -.376E+03   0.813E+00 0.665E+00 -.200E+00   0.328E-02 -.108E+00 -.471E-03
   0.860E+01 0.768E+02 -.369E+03   -.803E+01 -.761E+02 0.369E+03   -.523E+00 -.740E+00 0.204E+00   0.334E-02 -.949E-01 -.163E-01
   0.238E+01 0.248E+02 0.178E+02   -.282E+01 -.244E+02 -.176E+02   0.510E+00 -.511E+00 -.103E+00   -.695E-01 0.104E+00 -.161E-01
   0.526E+02 0.183E+02 0.377E+03   -.535E+02 -.181E+02 -.377E+03   0.133E+01 0.518E+00 -.214E+00   -.293E-01 -.421E-01 -.277E-01
   0.808E+02 0.270E+02 -.380E+03   -.805E+02 -.263E+02 0.380E+03   -.255E+00 -.618E+00 0.310E+00   -.404E-01 -.284E-01 0.279E-01
   -.112E+02 0.275E+02 -.631E+01   0.115E+02 -.276E+02 0.615E+01   -.368E+00 0.408E-01 0.201E+00   -.122E-01 0.493E-01 0.171E-01
   0.518E+02 -.205E+02 0.377E+03   -.527E+02 0.203E+02 -.377E+03   0.134E+01 -.521E+00 -.147E+00   0.363E-01 -.281E-01 0.175E-01
   0.765E+02 -.319E+02 -.381E+03   -.764E+02 0.312E+02 0.381E+03   -.138E-01 0.678E+00 0.388E+00   0.154E-01 -.179E-01 -.340E-01
   -.996E+01 -.302E+02 0.243E+00   0.103E+02 0.301E+02 -.249E+00   -.340E+00 0.105E+00 0.585E-01   0.166E-01 0.314E-01 -.616E-01
   -.576E+02 -.381E+02 -.158E+02   0.567E+02 0.372E+02 0.157E+02   0.918E+00 0.912E+00 0.202E+00   -.313E-01 -.615E-01 -.322E-01
   -.235E+02 -.348E+02 0.327E+03   0.245E+02 0.355E+02 -.326E+03   -.165E+01 -.147E+01 -.160E+01   -.585E-01 0.800E-01 0.121E-02
   -.504E+02 -.681E+02 -.355E+03   0.505E+02 0.672E+02 0.355E+03   -.814E-01 0.800E+00 -.280E-01   -.238E-01 0.472E-01 -.680E-02
   -.599E+02 0.349E+02 -.189E+02   0.589E+02 -.339E+02 0.189E+02   0.988E+00 -.868E+00 0.331E-01   0.399E-01 -.775E-01 -.225E-03
   -.237E+02 0.366E+02 0.325E+03   0.246E+02 -.375E+02 -.324E+03   -.163E+01 0.144E+01 -.157E+01   0.459E-01 0.887E-01 -.196E-01
   -.490E+02 0.770E+02 -.355E+03   0.490E+02 -.759E+02 0.355E+03   -.924E-01 -.104E+01 0.133E-01   0.842E-02 0.635E-01 0.231E-01
 -----------------------------------------------------------------------------------------------
   -.248E+01 -.155E+00 -.349E+01   0.711E-13 -.995E-13 0.000E+00   0.250E+01 0.621E-01 0.386E+01   -.240E-01 0.872E-01 -.362E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.444243      0.785614      0.052635
      1.75856      4.57779      4.29035        -0.004854     -0.154255     -0.062571
      5.53727      3.25125      2.34567        -0.050606     -0.038040     -0.188900
      5.59290     10.85131      0.43811        -0.433436     -0.762359      0.086352
      5.45567     10.71712      4.29075         0.025735      0.314979      0.024083
      1.81916     12.07273      2.34632        -0.006991      0.083287     -0.155974
      0.94817      0.63679      0.43811         0.364357     -0.378450      0.450379
      1.01344      0.58464      4.03559        -0.142501     -0.043603      0.200176
      6.50378      7.02973      2.31668         0.000914     -0.019839     -0.072890
      4.66562     14.69641      0.43811         0.351327      0.371895      0.513619
      4.73199     14.78474      4.05924        -0.113373     -0.038016     -0.008066
      2.79936      8.29710      2.30125        -0.103268      0.006277     -0.090397
      1.06958      7.21918      0.43811         0.672480     -0.320542      0.228210
      1.22303      7.17794      4.19701        -0.101125     -0.035461      0.064183
      6.32342      0.50519      2.21433        -0.134559     -0.029391      0.088272
      4.78703      8.11402      0.43811         0.732707      0.307033      0.201445
      4.90386      8.14404      4.24018         0.053291     -0.105707     -0.074553
      2.60053     14.83253      2.22121        -0.005228     -0.043668      0.070661
      2.71433     10.43072      0.43811         0.408779      0.693979      0.058177
      2.78688     10.65498      4.38221        -0.048845      0.040012      0.073747
      4.69377     12.58882      2.31459        -0.044504     -0.013183      0.065908
      6.43178      4.90248      0.43811         0.421211     -0.681399      0.073837
      6.50513      4.65883      4.37907         0.068445      0.018642      0.124373
      0.97053      2.74437      2.30599        -0.000498      0.089275     -0.009390
      3.54938      5.35273      2.36502         0.045528     -0.007646      0.072511
      3.75909      2.19525      0.43811        -0.717148     -0.642767     -1.007120
      3.41214      1.90458      4.72265        -0.074632     -0.076072      0.097212
      7.25189      9.97010      2.38092         0.076325      0.017585      0.011696
      0.04164     13.13795      0.43811        -0.705632      0.618996     -0.992941
     -0.30734     13.49343      4.74464        -0.089657      0.042825      0.105324
 -----------------------------------------------------------------------------------
    total drift:                                0.002940     -0.005302      0.008431


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.85447482 eV

  energy  without entropy=     -189.44546444  energy(sigma->0) =     -189.71813803
 
 d Force = 0.5731575E-02[ 0.735E-03, 0.107E-01]  d Energy = 0.5977256E-02-0.246E-03
 d Force =-0.1768535E+02[-0.177E+02,-0.176E+02]  d Ewald  =-0.1768544E+02 0.936E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0252: real time      0.0252


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.85580     -0.01226     -1.98793
     -0.01226    -10.65129     -0.04102
     -1.98793     -0.04102      1.09572
  FORCES: max atom, RMS     0.316945    0.125060
  FORCE total and by dimension    0.684980    0.314979
  Stress total and by dimension   13.574668   10.651291


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0181
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1957: real time      0.1957
     LOOP+:  cpu time     60.1471: real time     60.5666


--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0210
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.8891: real time      1.8898
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9590: real time      1.9603

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1012936E+00  (-0.1641716E+01)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7952273 magnetization 

 Broyden mixing:
  rms(total) = 0.20021E+00    rms(broyden)= 0.20017E+00
  rms(prec ) = 0.21151E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12602.35636353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.10309179
  PAW double counting   =     19734.00105824   -19400.82995486
  entropy T*S    EENTRO =        -0.40032716
  eigenvalues    EBANDS =     -2250.16500626
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.75318570 eV

  energy without entropy =     -189.35285854  energy(sigma->0) =     -189.61974331


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0330: real time      0.0335
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7738: real time      2.7754
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0450
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8578: real time      2.8599

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.5921132E+00  (-0.3786422E+00)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.2759783 magnetization 

 Broyden mixing:
  rms(total) = 0.13028E+01    rms(broyden)= 0.13027E+01
  rms(prec ) = 0.18543E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0623
  0.0623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.36180604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08989062
  PAW double counting   =     19746.86217363   -19413.65669390
  entropy T*S    EENTRO =        -0.40728089
  eigenvalues    EBANDS =     -2251.76589840
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.34529890 eV

  energy without entropy =     -189.93801802  energy(sigma->0) =     -190.20953861


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1365: real time      3.1392
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2058: real time      3.2203

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.2161990E+00  (-0.2837265E+00)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.5107590 magnetization 

 Broyden mixing:
  rms(total) = 0.15029E+01    rms(broyden)= 0.15028E+01
  rms(prec ) = 0.20804E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0584
  0.0957  0.0210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.81019844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.09762147
  PAW double counting   =     19747.24889086   -19414.07939317
  entropy T*S    EENTRO =        -0.25700634
  eigenvalues    EBANDS =     -2251.22333038
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.12909993 eV

  energy without entropy =     -189.87209359  energy(sigma->0) =     -190.04343115


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0335
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1459: real time      3.1645
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.2195: real time      3.2501

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.1465363E+00  (-0.2724450E+00)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7401451 magnetization 

 Broyden mixing:
  rms(total) = 0.65282E+00    rms(broyden)= 0.65258E+00
  rms(prec ) = 0.89024E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1391
  0.3552  0.0399  0.0222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.84777499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.09958495
  PAW double counting   =     19747.46307268   -19414.33132573
  entropy T*S    EENTRO =        -0.31171113
  eigenvalues    EBANDS =     -2250.94872551
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98256366 eV

  energy without entropy =     -189.67085253  energy(sigma->0) =     -189.87865995


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0313: real time      0.0323
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1723: real time      3.1737
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.2537: real time      3.2561

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.2042053E+00  (-0.2389273E+00)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4415628 magnetization 

 Broyden mixing:
  rms(total) = 0.14940E+01    rms(broyden)= 0.14938E+01
  rms(prec ) = 0.19775E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1920
  0.6665  0.0513  0.0250  0.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12602.75572712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.10638962
  PAW double counting   =     19747.94670710   -19414.87606577
  entropy T*S    EENTRO =        -0.36496999
  eigenvalues    EBANDS =     -2250.13741884
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.18676891 eV

  energy without entropy =     -189.82179892  energy(sigma->0) =     -190.06511225


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0315: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9804: real time      2.9818
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0613: real time      3.0633

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.8785743E-01  (-0.2760186E+00)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6543722 magnetization 

 Broyden mixing:
  rms(total) = 0.11162E+01    rms(broyden)= 0.11160E+01
  rms(prec ) = 0.14804E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1809
  0.7592  0.0546  0.0414  0.0247  0.0247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12603.41414606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.12349493
  PAW double counting   =     19748.96153517   -19416.03021118
  entropy T*S    EENTRO =        -0.35858199
  eigenvalues    EBANDS =     -2249.27531844
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09891148 eV

  energy without entropy =     -189.74032949  energy(sigma->0) =     -189.97938415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0306
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0115: real time      3.0123
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0819: real time      3.0922

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.1587834E+00  (-0.1364140E+00)
 number of electron     252.0000015 magnetization 
 augmentation part      -29.0599509 magnetization 

 Broyden mixing:
  rms(total) = 0.44716E+00    rms(broyden)= 0.44683E+00
  rms(prec ) = 0.60459E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1644
  0.7717  0.0865  0.0459  0.0313  0.0256  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12603.76864715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.12951734
  PAW double counting   =     19749.30561921   -19416.41804560
  entropy T*S    EENTRO =        -0.30160727
  eigenvalues    EBANDS =     -2248.78128073
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94012812 eV

  energy without entropy =     -189.63852085  energy(sigma->0) =     -189.83959236


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0292: real time      0.0296
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8099: real time      2.8112
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8884: real time      2.8901

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.2805953E-01  (-0.5056439E-01)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.9722279 magnetization 

 Broyden mixing:
  rms(total) = 0.27493E+00    rms(broyden)= 0.27479E+00
  rms(prec ) = 0.36928E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1672
  0.7431  0.2407  0.0536  0.0536  0.0242  0.0275  0.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12603.62070100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.12449104
  PAW double counting   =     19748.86044968   -19415.95397366
  entropy T*S    EENTRO =        -0.38197109
  eigenvalues    EBANDS =     -2248.83467965
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.91206859 eV

  energy without entropy =     -189.53009750  energy(sigma->0) =     -189.78474489


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8097: real time      2.8378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0441: real time      0.0442
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8812: real time      2.9210

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.2319889E-01  (-0.3516494E-01)
 number of electron     252.0000017 magnetization 
 augmentation part      -29.0078333 magnetization 

 Broyden mixing:
  rms(total) = 0.44589E+00    rms(broyden)= 0.44582E+00
  rms(prec ) = 0.63317E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1636
  0.7047  0.3717  0.0558  0.0558  0.0426  0.0269  0.0269  0.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12602.74263934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11039454
  PAW double counting   =     19747.36567235   -19414.37266253
  entropy T*S    EENTRO =        -0.31810573
  eigenvalues    EBANDS =     -2249.87224285
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93526748 eV

  energy without entropy =     -189.61716175  energy(sigma->0) =     -189.82923224


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0308
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7692: real time      2.7755
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8388: real time      2.8557

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.3254410E-01  (-0.2345807E-01)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.8333081 magnetization 

 Broyden mixing:
  rms(total) = 0.24498E+00    rms(broyden)= 0.24484E+00
  rms(prec ) = 0.32454E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1521
  0.6741  0.3980  0.0672  0.0672  0.0545  0.0242  0.0268  0.0268  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.91143213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.10029036
  PAW double counting   =     19746.22196542   -19413.17493727
  entropy T*S    EENTRO =        -0.39600963
  eigenvalues    EBANDS =     -2250.63691622
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90272338 eV

  energy without entropy =     -189.50671375  energy(sigma->0) =     -189.77072017


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8613: real time      2.8627
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9332: real time      2.9454

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.7571851E-02  (-0.9118739E-02)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.8476184 magnetization 

 Broyden mixing:
  rms(total) = 0.12802E+00    rms(broyden)= 0.12795E+00
  rms(prec ) = 0.16153E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1561
  0.5938  0.3421  0.3421  0.0645  0.0541  0.0541  0.0332  0.0241  0.0267  0.0267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.78949214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.09751557
  PAW double counting   =     19745.86868904   -19412.80253240
  entropy T*S    EENTRO =        -0.38941506
  eigenvalues    EBANDS =     -2250.77423264
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.89515153 eV

  energy without entropy =     -189.50573647  energy(sigma->0) =     -189.76534651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0317
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9498: real time      2.9575
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0199: real time      3.0389

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.7189550E-02  (-0.8585451E-02)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.8064302 magnetization 

 Broyden mixing:
  rms(total) = 0.24932E+00    rms(broyden)= 0.24928E+00
  rms(prec ) = 0.32897E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2452
  0.9480  0.9480  0.4647  0.0668  0.0572  0.0572  0.0459  0.0241  0.0267  0.0267
  0.0315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.51711728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.09474877
  PAW double counting   =     19745.47744930   -19412.39590041
  entropy T*S    EENTRO =        -0.39990835
  eigenvalues    EBANDS =     -2251.05592919
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90234108 eV

  energy without entropy =     -189.50243273  energy(sigma->0) =     -189.76903830


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8749: real time      2.8797
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0548: real time      0.0550
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9563: real time      2.9732

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.1011488E-01  (-0.7868693E-02)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.8017079 magnetization 

 Broyden mixing:
  rms(total) = 0.12097E+00    rms(broyden)= 0.12091E+00
  rms(prec ) = 0.16319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2468
  1.0246  1.0246  0.4446  0.1306  0.0697  0.0571  0.0571  0.0448  0.0241  0.0267
  0.0267  0.0316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.48802839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08694169
  PAW double counting   =     19744.20163218   -19411.06895582
  entropy T*S    EENTRO =        -0.39809891
  eigenvalues    EBANDS =     -2251.12003304
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.89222620 eV

  energy without entropy =     -189.49412729  energy(sigma->0) =     -189.75952656


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0332
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9386: real time      2.9484
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0103: real time      3.0327

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.1431853E-02  (-0.4911839E-02)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7799227 magnetization 

 Broyden mixing:
  rms(total) = 0.14591E+00    rms(broyden)= 0.14588E+00
  rms(prec ) = 0.18970E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3463
  1.5484  1.5484  0.5114  0.5114  0.0688  0.0569  0.0569  0.0241  0.0267  0.0267
  0.0316  0.0476  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.31817063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08521799
  PAW double counting   =     19743.83014620   -19410.68522430
  entropy T*S    EENTRO =        -0.40321304
  eigenvalues    EBANDS =     -2251.29673036
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.89365805 eV

  energy without entropy =     -189.49044501  energy(sigma->0) =     -189.75925371


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6228: real time      2.6256
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.6938: real time      2.7083

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.9512434E-03  (-0.3728030E-02)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7385659 magnetization 

 Broyden mixing:
  rms(total) = 0.12227E+00    rms(broyden)= 0.12225E+00
  rms(prec ) = 0.15949E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3387
  1.6095  1.6095  0.5107  0.5107  0.1177  0.0688  0.0570  0.0570  0.0241  0.0267
  0.0267  0.0316  0.0486  0.0429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.00257513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07721064
  PAW double counting   =     19741.13136479   -19407.92056190
  entropy T*S    EENTRO =        -0.41098319
  eigenvalues    EBANDS =     -2251.66147811
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.89270681 eV

  energy without entropy =     -189.48172363  energy(sigma->0) =     -189.75571242


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9177: real time      2.9686
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0443
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9879: real time      3.0510

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.4124656E-04  (-0.2569355E-02)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7397175 magnetization 

 Broyden mixing:
  rms(total) = 0.12654E+00    rms(broyden)= 0.12653E+00
  rms(prec ) = 0.16560E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4015
  2.2093  1.5879  0.6720  0.6720  0.4348  0.0697  0.0569  0.0569  0.0631  0.0267
  0.0267  0.0241  0.0316  0.0428  0.0483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.05613293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07661024
  PAW double counting   =     19740.67629828   -19407.45749652
  entropy T*S    EENTRO =        -0.41054784
  eigenvalues    EBANDS =     -2251.61571288
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.89266556 eV

  energy without entropy =     -189.48211773  energy(sigma->0) =     -189.75581628


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0311
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8792: real time      2.8915
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9491: real time      2.9722

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1331553E-02  (-0.2764612E-02)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7318854 magnetization 

 Broyden mixing:
  rms(total) = 0.13304E+00    rms(broyden)= 0.13302E+00
  rms(prec ) = 0.17378E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4004
  2.5655  1.4726  0.7077  0.7077  0.4392  0.0694  0.0694  0.0570  0.0570  0.0241
  0.0267  0.0267  0.0598  0.0316  0.0486  0.0428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.05482750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07626107
  PAW double counting   =     19738.59716359   -19405.35798564
  entropy T*S    EENTRO =        -0.41046814
  eigenvalues    EBANDS =     -2251.63845657
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.89399712 eV

  energy without entropy =     -189.48352897  energy(sigma->0) =     -189.75717440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8149: real time      2.8161
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8863: real time      2.8977

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.3224532E-02  (-0.1670841E-02)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7395510 magnetization 

 Broyden mixing:
  rms(total) = 0.76390E-01    rms(broyden)= 0.76373E-01
  rms(prec ) = 0.99310E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4697
  3.3797  1.3817  0.8418  0.8418  0.5129  0.5129  0.0720  0.0690  0.0569  0.0569
  0.0241  0.0267  0.0267  0.0316  0.0428  0.0485  0.0580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.04947786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07681558
  PAW double counting   =     19738.01483324   -19404.77286912
  entropy T*S    EENTRO =        -0.40908496
  eigenvalues    EBANDS =     -2251.64530554
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.89077259 eV

  energy without entropy =     -189.48168762  energy(sigma->0) =     -189.75441093


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7670: real time      2.7802
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0458
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8377: real time      2.8643

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.5679240E-03  (-0.6455541E-03)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7764121 magnetization 

 Broyden mixing:
  rms(total) = 0.56440E-01    rms(broyden)= 0.56435E-01
  rms(prec ) = 0.75623E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5275
  4.0190  1.2819  1.0056  1.0056  0.5993  0.5993  0.4709  0.0722  0.0690  0.0569
  0.0569  0.0241  0.0267  0.0267  0.0316  0.0428  0.0485  0.0581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.26025617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08252960
  PAW double counting   =     19736.23836981   -19403.01132958
  entropy T*S    EENTRO =        -0.40368454
  eigenvalues    EBANDS =     -2251.43014986
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.89020466 eV

  energy without entropy =     -189.48652012  energy(sigma->0) =     -189.75564315


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0331
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.7061: real time      2.7227
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7777: real time      2.8070

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4098103E-03  (-0.3093470E-03)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7842102 magnetization 

 Broyden mixing:
  rms(total) = 0.25472E-01    rms(broyden)= 0.25463E-01
  rms(prec ) = 0.34205E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5700
  4.3768  1.1461  1.1461  1.1815  0.7110  0.7110  0.5222  0.5222  0.0722  0.0690
  0.0569  0.0569  0.0241  0.0267  0.0267  0.0316  0.0428  0.0485  0.0581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.39594321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08599748
  PAW double counting   =     19735.07257745   -19401.85062177
  entropy T*S    EENTRO =        -0.40452820
  eigenvalues    EBANDS =     -2251.29159268
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.88979485 eV

  energy without entropy =     -189.48526665  energy(sigma->0) =     -189.75495212


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0507
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.3246: real time      2.3258
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.3944: real time      2.4262

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.3897900E-04  (-0.1203351E-03)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7819892 magnetization 

 Broyden mixing:
  rms(total) = 0.11634E-01    rms(broyden)= 0.11623E-01
  rms(prec ) = 0.15274E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  4.4267  1.3298  1.3298  1.1363  0.8031  0.8031  0.5620  0.5620  0.4757  0.0722
  0.0690  0.0569  0.0569  0.0241  0.0267  0.0267  0.0316  0.0428  0.0485  0.0581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.44526653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08624762
  PAW double counting   =     19734.47190693   -19401.24735983
  entropy T*S    EENTRO =        -0.40595193
  eigenvalues    EBANDS =     -2251.24364821
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.88975587 eV

  energy without entropy =     -189.48380394  energy(sigma->0) =     -189.75443856


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0317
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.9292: real time      1.9299
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0009: real time      2.0131

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1267821E-05  (-0.3560112E-04)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7853896 magnetization 

 Broyden mixing:
  rms(total) = 0.81105E-02    rms(broyden)= 0.81058E-02
  rms(prec ) = 0.10519E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6381
  4.5055  1.6415  1.6415  1.0677  0.8700  0.8700  0.6473  0.6473  0.4983  0.4983
  0.0722  0.0690  0.0569  0.0569  0.0241  0.0267  0.0267  0.0316  0.0428  0.0485
  0.0581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.46466668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08652429
  PAW double counting   =     19734.28684224   -19401.06522770
  entropy T*S    EENTRO =        -0.40506952
  eigenvalues    EBANDS =     -2251.22247585
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.88975714 eV

  energy without entropy =     -189.48468762  energy(sigma->0) =     -189.75473397


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6248: real time      1.6256
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0434
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6942: real time      1.7079

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.9308991E-05  (-0.1883721E-04)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7863367 magnetization 

 Broyden mixing:
  rms(total) = 0.11573E-01    rms(broyden)= 0.11572E-01
  rms(prec ) = 0.15946E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6709
  4.5459  1.8825  1.8825  1.0292  0.9620  0.9620  0.7019  0.7019  0.5575  0.5575
  0.4629  0.0722  0.0690  0.0569  0.0569  0.0241  0.0267  0.0267  0.0316  0.0428
  0.0485  0.0581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.46925803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08641483
  PAW double counting   =     19734.17763448   -19400.95803682
  entropy T*S    EENTRO =        -0.40501572
  eigenvalues    EBANDS =     -2251.21582128
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.88976645 eV

  energy without entropy =     -189.48475073  energy(sigma->0) =     -189.75476121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0305: real time      0.0309
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.6248: real time      1.6253
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7063: real time      1.7072

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1711052E-04  (-0.1051789E-04)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7882077 magnetization 

 Broyden mixing:
  rms(total) = 0.54374E-02    rms(broyden)= 0.54360E-02
  rms(prec ) = 0.71951E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7152
  4.7499  2.2219  2.2219  1.0548  1.0548  1.0038  0.7408  0.7408  0.6058  0.6058
  0.4873  0.4493  0.0722  0.0690  0.0569  0.0569  0.0241  0.0267  0.0267  0.0316
  0.0428  0.0485  0.0581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.48513814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08648611
  PAW double counting   =     19734.16950074   -19400.95294721
  entropy T*S    EENTRO =        -0.40471100
  eigenvalues    EBANDS =     -2251.19725592
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.88974934 eV

  energy without entropy =     -189.48503833  energy(sigma->0) =     -189.75484567


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0309
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6322: real time      1.6642
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6570: real time      1.7002

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4800000E-05  (-0.3517355E-05)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7882077 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.27857513
  -Hartree energ DENC   =    -12601.49551977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08631732
  PAW double counting   =     19734.18206740   -19400.96747062
  entropy T*S    EENTRO =        -0.40488202
  eigenvalues    EBANDS =     -2251.18457292
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.88974454 eV

  energy without entropy =     -189.48486252  energy(sigma->0) =     -189.75478387


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8520       2 -81.8495       3 -81.8007       4 -81.8535       5 -81.8548
       6 -81.8027       7 -81.7517       8 -81.7659       9 -81.8513      10 -81.7522
      11 -81.7699      12 -81.8474      13 -88.3110      14 -88.4273      15 -89.8207
      16 -88.3283      17 -88.4323      18 -89.8186      19 -88.4350      20 -88.4990
      21 -89.5159      22 -88.4240      23 -88.5047      24 -89.5251      25 -89.0688
      26 -88.9049      27 -88.8361      28 -89.0682      29 -88.9114      30 -88.8319
 
 
 
 E-fermi :   2.5917     XC(G=0):  -6.7517     alpha+bet : -7.7536

 Fermi energy:         2.5916543100

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6006      2.00000
      2     -32.5665      2.00000
      3     -32.5166      2.00000
      4     -32.5084      2.00000
      5     -32.4760      2.00000
      6     -32.4675      2.00000
      7     -32.4531      2.00000
      8     -32.4277      2.00000
      9     -32.1854      2.00000
     10     -32.1782      2.00000
     11     -32.0608      2.00000
     12     -32.0263      2.00000
     13     -16.1850      2.00000
     14     -16.1026      2.00000
     15     -15.9332      2.00000
     16     -15.8403      2.00000
     17     -15.7661      2.00000
     18     -15.7439      2.00000
     19     -15.7325      2.00000
     20     -15.7213      2.00000
     21     -15.6003      2.00000
     22     -15.5836      2.00000
     23     -15.5547      2.00000
     24     -15.5261      2.00000
     25     -15.4714      2.00000
     26     -15.4562      2.00000
     27     -15.4449      2.00000
     28     -15.4291      2.00000
     29     -15.3868      2.00000
     30     -15.3481      2.00000
     31     -15.3328      2.00000
     32     -15.3250      2.00000
     33     -15.3165      2.00000
     34     -15.3048      2.00000
     35     -15.2593      2.00000
     36     -15.2447      2.00000
     37     -15.2210      2.00000
     38     -15.1897      2.00000
     39     -15.1715      2.00000
     40     -15.1582      2.00000
     41     -15.1541      2.00000
     42     -15.0695      2.00000
     43     -15.0614      2.00000
     44     -15.0096      2.00000
     45     -14.8644      2.00000
     46     -14.8488      2.00000
     47     -14.8055      2.00000
     48     -14.6718      2.00000
     49     -10.6026      2.00000
     50     -10.4858      2.00000
     51     -10.2070      2.00000
     52     -10.1929      2.00000
     53      -9.9222      2.00000
     54      -9.7711      2.00000
     55      -9.6931      2.00000
     56      -9.6261      2.00000
     57      -9.6138      2.00000
     58      -9.3936      2.00000
     59      -9.3850      2.00000
     60      -9.2783      2.00000
     61      -9.0920      2.00000
     62      -9.0414      2.00000
     63      -9.0159      2.00000
     64      -8.9021      2.00000
     65      -8.7843      2.00000
     66      -8.6932      2.00000
     67      -2.5970      2.00000
     68      -2.4263      2.00000
     69      -2.3228      2.00000
     70      -2.2712      2.00000
     71      -1.9967      2.00000
     72      -1.9294      2.00000
     73      -1.7972      2.00000
     74      -1.6841      2.00000
     75      -1.6366      2.00000
     76      -1.6097      2.00000
     77      -1.5045      2.00000
     78      -1.4797      2.00000
     79      -1.2482      2.00000
     80      -1.2338      2.00000
     81      -1.1922      2.00000
     82      -1.1148      2.00000
     83      -1.0657      2.00000
     84      -0.9007      2.00000
     85      -0.8495      2.00000
     86      -0.8230      2.00000
     87      -0.7375      2.00000
     88      -0.6655      2.00000
     89      -0.6432      2.00000
     90      -0.5796      2.00000
     91      -0.5329      2.00000
     92      -0.5191      2.00000
     93      -0.4348      2.00000
     94      -0.4179      2.00000
     95      -0.3319      2.00000
     96      -0.2470      2.00000
     97      -0.2063      2.00000
     98      -0.1973      2.00000
     99      -0.1638      2.00000
    100      -0.0864      2.00000
    101      -0.0067      2.00000
    102      -0.0002      2.00000
    103       0.0794      2.00000
    104       0.0961      2.00000
    105       0.2610      2.00000
    106       0.2896      2.00000
    107       0.2950      2.00000
    108       0.3134      2.00000
    109       0.3824      2.00000
    110       0.4330      2.00000
    111       0.4750      2.00000
    112       0.5727      2.00000
    113       0.5889      2.00000
    114       0.6120      2.00000
    115       0.7381      2.00000
    116       0.8319      2.00000
    117       1.0072      2.00000
    118       1.0270      2.00000
    119       1.2980      2.00000
    120       1.3732      2.00000
    121       2.0386      2.00065
    122       2.5136      1.60809
    123       2.5520      1.32801
    124       2.5614      1.25284
    125       2.5854      1.05255
    126       2.6352      0.64103
    127       2.6467      0.55321
    128       2.6536      0.50232
    129       2.6617      0.44557
    130       2.6675      0.40629
    131       2.6776      0.34200
    132       2.6884      0.27812
    133       2.6903      0.26748
    134       2.6922      0.25682
    135       2.7052      0.19022
    136       2.7073      0.17978
    137       2.7107      0.16419
    138       2.7114      0.16101
    139       2.7208      0.12120
    140       2.7269      0.09747
    141       2.7292      0.08888
    142       2.7362      0.06499
    143       2.7384      0.05789
    144       2.7535      0.01518
    145       2.7566      0.00767
    146       2.7580      0.00453
    147       2.7679     -0.01603
    148       2.7695     -0.01901
    149       2.7704     -0.02066
    150       2.7776     -0.03237
    151       2.7794     -0.03505
    152       2.7815     -0.03800

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5957      2.00000
      2     -32.5716      2.00000
      3     -32.5166      2.00000
      4     -32.5084      2.00000
      5     -32.4751      2.00000
      6     -32.4634      2.00000
      7     -32.4532      2.00000
      8     -32.4329      2.00000
      9     -32.1855      2.00000
     10     -32.1784      2.00000
     11     -32.0560      2.00000
     12     -32.0312      2.00000
     13     -16.1636      2.00000
     14     -16.0920      2.00000
     15     -15.9341      2.00000
     16     -15.8640      2.00000
     17     -15.7623      2.00000
     18     -15.7258      2.00000
     19     -15.7124      2.00000
     20     -15.6885      2.00000
     21     -15.5734      2.00000
     22     -15.5685      2.00000
     23     -15.5509      2.00000
     24     -15.5413      2.00000
     25     -15.4950      2.00000
     26     -15.4600      2.00000
     27     -15.4543      2.00000
     28     -15.4401      2.00000
     29     -15.4057      2.00000
     30     -15.3489      2.00000
     31     -15.3333      2.00000
     32     -15.3271      2.00000
     33     -15.3246      2.00000
     34     -15.3046      2.00000
     35     -15.2551      2.00000
     36     -15.2387      2.00000
     37     -15.2269      2.00000
     38     -15.2043      2.00000
     39     -15.1615      2.00000
     40     -15.1550      2.00000
     41     -15.1248      2.00000
     42     -15.0833      2.00000
     43     -15.0704      2.00000
     44     -14.9998      2.00000
     45     -14.8881      2.00000
     46     -14.8804      2.00000
     47     -14.7986      2.00000
     48     -14.7126      2.00000
     49     -10.5462      2.00000
     50     -10.4713      2.00000
     51     -10.1985      2.00000
     52     -10.1852      2.00000
     53      -9.8881      2.00000
     54      -9.7746      2.00000
     55      -9.6807      2.00000
     56      -9.6367      2.00000
     57      -9.6048      2.00000
     58      -9.4062      2.00000
     59      -9.3551      2.00000
     60      -9.2548      2.00000
     61      -9.0954      2.00000
     62      -9.0748      2.00000
     63      -9.0052      2.00000
     64      -8.9213      2.00000
     65      -8.8242      2.00000
     66      -8.7403      2.00000
     67      -2.6347      2.00000
     68      -2.4872      2.00000
     69      -2.2503      2.00000
     70      -2.2307      2.00000
     71      -1.9698      2.00000
     72      -1.9606      2.00000
     73      -1.8231      2.00000
     74      -1.7123      2.00000
     75      -1.6848      2.00000
     76      -1.6187      2.00000
     77      -1.5369      2.00000
     78      -1.4421      2.00000
     79      -1.2977      2.00000
     80      -1.2936      2.00000
     81      -1.2197      2.00000
     82      -1.1783      2.00000
     83      -1.0919      2.00000
     84      -0.9329      2.00000
     85      -0.8601      2.00000
     86      -0.8327      2.00000
     87      -0.7715      2.00000
     88      -0.7134      2.00000
     89      -0.6497      2.00000
     90      -0.6357      2.00000
     91      -0.5157      2.00000
     92      -0.4836      2.00000
     93      -0.4548      2.00000
     94      -0.4268      2.00000
     95      -0.3411      2.00000
     96      -0.3309      2.00000
     97      -0.2244      2.00000
     98      -0.1887      2.00000
     99      -0.0992      2.00000
    100      -0.0203      2.00000
    101       0.0336      2.00000
    102       0.0604      2.00000
    103       0.0913      2.00000
    104       0.1196      2.00000
    105       0.2607      2.00000
    106       0.2630      2.00000
    107       0.2839      2.00000
    108       0.3448      2.00000
    109       0.4244      2.00000
    110       0.4655      2.00000
    111       0.5077      2.00000
    112       0.5194      2.00000
    113       0.6615      2.00000
    114       0.7179      2.00000
    115       0.7952      2.00000
    116       0.8826      2.00000
    117       1.0176      2.00000
    118       1.0813      2.00000
    119       1.2414      2.00000
    120       1.3246      2.00000
    121       2.2068      2.02026
    122       2.4869      1.76599
    123       2.5261      1.52296
    124       2.6019      0.91301
    125       2.6038      0.89749
    126       2.6346      0.64606
    127       2.6390      0.61183
    128       2.6557      0.48765
    129       2.6648      0.42457
    130       2.6689      0.39713
    131       2.6732      0.36914
    132       2.6831      0.30848
    133       2.6958      0.23769
    134       2.7000      0.21557
    135       2.7021      0.20527
    136       2.7113      0.16161
    137       2.7128      0.15484
    138       2.7149      0.14586
    139       2.7200      0.12412
    140       2.7229      0.11286
    141       2.7245      0.10640
    142       2.7287      0.09074
    143       2.7430      0.04370
    144       2.7491      0.02667
    145       2.7519      0.01930
    146       2.7612     -0.00252
    147       2.7659     -0.01223
    148       2.7674     -0.01511
    149       2.7735     -0.02590
    150       2.7746     -0.02778
    151       2.7770     -0.03153
    152       2.7780     -0.03307

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5845      2.00000
      2     -32.5827      2.00000
      3     -32.5165      2.00000
      4     -32.5084      2.00000
      5     -32.4746      2.00000
      6     -32.4555      2.00000
      7     -32.4539      2.00000
      8     -32.4405      2.00000
      9     -32.1856      2.00000
     10     -32.1785      2.00000
     11     -32.0471      2.00000
     12     -32.0401      2.00000
     13     -16.1185      2.00000
     14     -16.1135      2.00000
     15     -15.9092      2.00000
     16     -15.9000      2.00000
     17     -15.7420      2.00000
     18     -15.7398      2.00000
     19     -15.6262      2.00000
     20     -15.6245      2.00000
     21     -15.6147      2.00000
     22     -15.6111      2.00000
     23     -15.5410      2.00000
     24     -15.5313      2.00000
     25     -15.4780      2.00000
     26     -15.4750      2.00000
     27     -15.4711      2.00000
     28     -15.4670      2.00000
     29     -15.3890      2.00000
     30     -15.3817      2.00000
     31     -15.3414      2.00000
     32     -15.3266      2.00000
     33     -15.3126      2.00000
     34     -15.3088      2.00000
     35     -15.2731      2.00000
     36     -15.2656      2.00000
     37     -15.2227      2.00000
     38     -15.2161      2.00000
     39     -15.1354      2.00000
     40     -15.1284      2.00000
     41     -15.1040      2.00000
     42     -15.0983      2.00000
     43     -15.0219      2.00000
     44     -15.0153      2.00000
     45     -14.9339      2.00000
     46     -14.9281      2.00000
     47     -14.7713      2.00000
     48     -14.7675      2.00000
     49     -10.4767      2.00000
     50     -10.4722      2.00000
     51     -10.1859      2.00000
     52     -10.1803      2.00000
     53      -9.8043      2.00000
     54      -9.8033      2.00000
     55      -9.6760      2.00000
     56      -9.6714      2.00000
     57      -9.5168      2.00000
     58      -9.4977      2.00000
     59      -9.2908      2.00000
     60      -9.2801      2.00000
     61      -9.0866      2.00000
     62      -9.0820      2.00000
     63      -8.9814      2.00000
     64      -8.9732      2.00000
     65      -8.8290      2.00000
     66      -8.8183      2.00000
     67      -2.6128      2.00000
     68      -2.6061      2.00000
     69      -2.1323      2.00000
     70      -2.1269      2.00000
     71      -2.0407      2.00000
     72      -2.0370      2.00000
     73      -1.7852      2.00000
     74      -1.7736      2.00000
     75      -1.7044      2.00000
     76      -1.6947      2.00000
     77      -1.4828      2.00000
     78      -1.4792      2.00000
     79      -1.3433      2.00000
     80      -1.3382      2.00000
     81      -1.2731      2.00000
     82      -1.2652      2.00000
     83      -0.9881      2.00000
     84      -0.9808      2.00000
     85      -0.8901      2.00000
     86      -0.8767      2.00000
     87      -0.7713      2.00000
     88      -0.7581      2.00000
     89      -0.6989      2.00000
     90      -0.6936      2.00000
     91      -0.5198      2.00000
     92      -0.5147      2.00000
     93      -0.4298      2.00000
     94      -0.4252      2.00000
     95      -0.3017      2.00000
     96      -0.2949      2.00000
     97      -0.1446      2.00000
     98      -0.1379      2.00000
     99      -0.0615      2.00000
    100      -0.0576      2.00000
    101       0.0008      2.00000
    102       0.0106      2.00000
    103       0.1316      2.00000
    104       0.1381      2.00000
    105       0.2215      2.00000
    106       0.2287      2.00000
    107       0.3764      2.00000
    108       0.3842      2.00000
    109       0.4712      2.00000
    110       0.4761      2.00000
    111       0.5553      2.00000
    112       0.5615      2.00000
    113       0.7103      2.00000
    114       0.7173      2.00000
    115       0.8465      2.00000
    116       0.8562      2.00000
    117       1.0668      2.00000
    118       1.0766      2.00000
    119       1.2772      2.00000
    120       1.2909      2.00000
    121       2.4270      1.99141
    122       2.4286      1.98766
    123       2.5667      1.20900
    124       2.5687      1.19300
    125       2.5992      0.93585
    126       2.6015      0.91694
    127       2.6521      0.51340
    128       2.6529      0.50770
    129       2.6635      0.43362
    130       2.6657      0.41843
    131       2.6739      0.36489
    132       2.6745      0.36135
    133       2.6998      0.21682
    134       2.7007      0.21230
    135       2.7046      0.19310
    136       2.7059      0.18645
    137       2.7078      0.17768
    138       2.7095      0.16975
    139       2.7218      0.11699
    140       2.7234      0.11079
    141       2.7347      0.07001
    142       2.7351      0.06839
    143       2.7405      0.05141
    144       2.7415      0.04809
    145       2.7612     -0.00249
    146       2.7624     -0.00501
    147       2.7682     -0.01652
    148       2.7685     -0.01712
    149       2.7722     -0.02377
    150       2.7732     -0.02539
    151       2.7787     -0.03410
    152       2.7801     -0.03612

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6006      2.00000
      2     -32.5666      2.00000
      3     -32.5166      2.00000
      4     -32.5084      2.00000
      5     -32.4760      2.00000
      6     -32.4674      2.00000
      7     -32.4531      2.00000
      8     -32.4278      2.00000
      9     -32.1854      2.00000
     10     -32.1782      2.00000
     11     -32.0607      2.00000
     12     -32.0263      2.00000
     13     -16.1851      2.00000
     14     -16.1023      2.00000
     15     -15.9335      2.00000
     16     -15.8411      2.00000
     17     -15.7650      2.00000
     18     -15.7344      2.00000
     19     -15.7326      2.00000
     20     -15.7162      2.00000
     21     -15.6057      2.00000
     22     -15.5943      2.00000
     23     -15.5687      2.00000
     24     -15.5392      2.00000
     25     -15.4657      2.00000
     26     -15.4619      2.00000
     27     -15.4294      2.00000
     28     -15.3942      2.00000
     29     -15.3814      2.00000
     30     -15.3608      2.00000
     31     -15.3441      2.00000
     32     -15.3302      2.00000
     33     -15.3208      2.00000
     34     -15.3079      2.00000
     35     -15.2751      2.00000
     36     -15.2450      2.00000
     37     -15.2086      2.00000
     38     -15.1931      2.00000
     39     -15.1721      2.00000
     40     -15.1509      2.00000
     41     -15.1315      2.00000
     42     -15.0695      2.00000
     43     -15.0615      2.00000
     44     -15.0140      2.00000
     45     -14.8661      2.00000
     46     -14.8511      2.00000
     47     -14.8099      2.00000
     48     -14.6719      2.00000
     49     -10.5795      2.00000
     50     -10.5050      2.00000
     51     -10.2068      2.00000
     52     -10.1976      2.00000
     53      -9.9388      2.00000
     54      -9.7648      2.00000
     55      -9.7040      2.00000
     56      -9.6161      2.00000
     57      -9.6038      2.00000
     58      -9.4246      2.00000
     59      -9.3239      2.00000
     60      -9.2920      2.00000
     61      -9.0837      2.00000
     62      -9.0595      2.00000
     63      -9.0254      2.00000
     64      -8.8956      2.00000
     65      -8.7831      2.00000
     66      -8.6961      2.00000
     67      -2.5936      2.00000
     68      -2.4324      2.00000
     69      -2.3160      2.00000
     70      -2.2707      2.00000
     71      -2.0217      2.00000
     72      -1.9100      2.00000
     73      -1.8035      2.00000
     74      -1.6535      2.00000
     75      -1.6413      2.00000
     76      -1.5789      2.00000
     77      -1.4897      2.00000
     78      -1.4511      2.00000
     79      -1.3317      2.00000
     80      -1.2591      2.00000
     81      -1.1606      2.00000
     82      -1.1104      2.00000
     83      -1.0613      2.00000
     84      -0.9262      2.00000
     85      -0.8739      2.00000
     86      -0.8263      2.00000
     87      -0.7771      2.00000
     88      -0.7353      2.00000
     89      -0.6548      2.00000
     90      -0.6343      2.00000
     91      -0.5215      2.00000
     92      -0.5115      2.00000
     93      -0.3639      2.00000
     94      -0.3438      2.00000
     95      -0.2768      2.00000
     96      -0.2604      2.00000
     97      -0.1884      2.00000
     98      -0.1685      2.00000
     99      -0.1410      2.00000
    100      -0.0875      2.00000
    101      -0.0634      2.00000
    102      -0.0155      2.00000
    103       0.0827      2.00000
    104       0.1864      2.00000
    105       0.2328      2.00000
    106       0.2927      2.00000
    107       0.2950      2.00000
    108       0.3340      2.00000
    109       0.3566      2.00000
    110       0.4028      2.00000
    111       0.4638      2.00000
    112       0.5328      2.00000
    113       0.5842      2.00000
    114       0.6285      2.00000
    115       0.7760      2.00000
    116       0.8583      2.00000
    117       0.9334      2.00000
    118       1.0489      2.00000
    119       1.3081      2.00000
    120       1.3524      2.00000
    121       2.0486      2.00084
    122       2.5275      1.51339
    123       2.5374      1.44119
    124       2.5621      1.24708
    125       2.5825      1.07699
    126       2.6339      0.65095
    127       2.6500      0.52872
    128       2.6611      0.44940
    129       2.6625      0.43988
    130       2.6657      0.41848
    131       2.6817      0.31677
    132       2.6842      0.30235
    133       2.6855      0.29477
    134       2.7006      0.21279
    135       2.7021      0.20537
    136       2.7038      0.19688
    137       2.7132      0.15321
    138       2.7156      0.14260
    139       2.7174      0.13517
    140       2.7207      0.12161
    141       2.7254      0.10299
    142       2.7303      0.08501
    143       2.7411      0.04933
    144       2.7530      0.01645
    145       2.7534      0.01558
    146       2.7607     -0.00139
    147       2.7672     -0.01467
    148       2.7726     -0.02439
    149       2.7771     -0.03168
    150       2.7814     -0.03795
    151       2.7822     -0.03905
    152       2.7875     -0.04570

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5957      2.00000
      2     -32.5715      2.00000
      3     -32.5165      2.00000
      4     -32.5084      2.00000
      5     -32.4751      2.00000
      6     -32.4634      2.00000
      7     -32.4532      2.00000
      8     -32.4329      2.00000
      9     -32.1855      2.00000
     10     -32.1784      2.00000
     11     -32.0560      2.00000
     12     -32.0312      2.00000
     13     -16.1637      2.00000
     14     -16.0916      2.00000
     15     -15.9345      2.00000
     16     -15.8646      2.00000
     17     -15.7592      2.00000
     18     -15.7295      2.00000
     19     -15.7028      2.00000
     20     -15.6851      2.00000
     21     -15.5744      2.00000
     22     -15.5706      2.00000
     23     -15.5531      2.00000
     24     -15.5494      2.00000
     25     -15.5143      2.00000
     26     -15.4741      2.00000
     27     -15.4637      2.00000
     28     -15.3982      2.00000
     29     -15.3897      2.00000
     30     -15.3527      2.00000
     31     -15.3478      2.00000
     32     -15.3352      2.00000
     33     -15.3237      2.00000
     34     -15.3036      2.00000
     35     -15.2545      2.00000
     36     -15.2432      2.00000
     37     -15.2108      2.00000
     38     -15.2055      2.00000
     39     -15.1641      2.00000
     40     -15.1487      2.00000
     41     -15.1204      2.00000
     42     -15.0804      2.00000
     43     -15.0721      2.00000
     44     -15.0029      2.00000
     45     -14.8895      2.00000
     46     -14.8827      2.00000
     47     -14.8016      2.00000
     48     -14.7124      2.00000
     49     -10.5328      2.00000
     50     -10.4823      2.00000
     51     -10.1945      2.00000
     52     -10.1891      2.00000
     53      -9.8955      2.00000
     54      -9.7859      2.00000
     55      -9.6819      2.00000
     56      -9.6372      2.00000
     57      -9.5870      2.00000
     58      -9.4256      2.00000
     59      -9.3110      2.00000
     60      -9.2696      2.00000
     61      -9.1118      2.00000
     62      -9.0641      2.00000
     63      -9.0092      2.00000
     64      -8.9178      2.00000
     65      -8.8238      2.00000
     66      -8.7445      2.00000
     67      -2.6321      2.00000
     68      -2.4948      2.00000
     69      -2.2385      2.00000
     70      -2.2337      2.00000
     71      -1.9845      2.00000
     72      -1.9493      2.00000
     73      -1.8391      2.00000
     74      -1.7202      2.00000
     75      -1.6875      2.00000
     76      -1.6136      2.00000
     77      -1.4769      2.00000
     78      -1.3987      2.00000
     79      -1.2831      2.00000
     80      -1.2732      2.00000
     81      -1.2518      2.00000
     82      -1.2018      2.00000
     83      -1.0885      2.00000
     84      -0.9763      2.00000
     85      -0.8982      2.00000
     86      -0.8589      2.00000
     87      -0.7797      2.00000
     88      -0.7619      2.00000
     89      -0.6776      2.00000
     90      -0.6609      2.00000
     91      -0.5593      2.00000
     92      -0.4619      2.00000
     93      -0.4249      2.00000
     94      -0.4120      2.00000
     95      -0.3122      2.00000
     96      -0.2501      2.00000
     97      -0.2194      2.00000
     98      -0.1426      2.00000
     99      -0.1359      2.00000
    100       0.0146      2.00000
    101       0.0647      2.00000
    102       0.0789      2.00000
    103       0.1180      2.00000
    104       0.1892      2.00000
    105       0.2261      2.00000
    106       0.2686      2.00000
    107       0.2963      2.00000
    108       0.3230      2.00000
    109       0.3527      2.00000
    110       0.4474      2.00000
    111       0.4554      2.00000
    112       0.5032      2.00000
    113       0.6829      2.00000
    114       0.7007      2.00000
    115       0.7781      2.00000
    116       0.8983      2.00000
    117       1.0012      2.00000
    118       1.0973      2.00000
    119       1.2658      2.00000
    120       1.3186      2.00000
    121       2.2113      2.02167
    122       2.4987      1.70006
    123       2.5151      1.59837
    124       2.5986      0.94138
    125       2.6039      0.89624
    126       2.6280      0.69804
    127       2.6391      0.61072
    128       2.6600      0.45708
    129       2.6659      0.41726
    130       2.6687      0.39885
    131       2.6748      0.35902
    132       2.6870      0.28577
    133       2.6927      0.25395
    134       2.6967      0.23288
    135       2.7046      0.19307
    136       2.7114      0.16134
    137       2.7134      0.15210
    138       2.7146      0.14699
    139       2.7189      0.12869
    140       2.7222      0.11528
    141       2.7258      0.10151
    142       2.7352      0.06822
    143       2.7410      0.04969
    144       2.7468      0.03285
    145       2.7538      0.01461
    146       2.7585      0.00333
    147       2.7590      0.00236
    148       2.7629     -0.00614
    149       2.7667     -0.01369
    150       2.7805     -0.03666
    151       2.7824     -0.03922
    152       2.7843     -0.04171

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5845      2.00000
      2     -32.5827      2.00000
      3     -32.5165      2.00000
      4     -32.5083      2.00000
      5     -32.4745      2.00000
      6     -32.4555      2.00000
      7     -32.4539      2.00000
      8     -32.4405      2.00000
      9     -32.1856      2.00000
     10     -32.1784      2.00000
     11     -32.0470      2.00000
     12     -32.0401      2.00000
     13     -16.1183      2.00000
     14     -16.1133      2.00000
     15     -15.9098      2.00000
     16     -15.9007      2.00000
     17     -15.7389      2.00000
     18     -15.7366      2.00000
     19     -15.6261      2.00000
     20     -15.6244      2.00000
     21     -15.6121      2.00000
     22     -15.6083      2.00000
     23     -15.5432      2.00000
     24     -15.5335      2.00000
     25     -15.4998      2.00000
     26     -15.4976      2.00000
     27     -15.4562      2.00000
     28     -15.4527      2.00000
     29     -15.3925      2.00000
     30     -15.3870      2.00000
     31     -15.3413      2.00000
     32     -15.3261      2.00000
     33     -15.3114      2.00000
     34     -15.3071      2.00000
     35     -15.2732      2.00000
     36     -15.2654      2.00000
     37     -15.2082      2.00000
     38     -15.2027      2.00000
     39     -15.1353      2.00000
     40     -15.1287      2.00000
     41     -15.1078      2.00000
     42     -15.1018      2.00000
     43     -15.0229      2.00000
     44     -15.0165      2.00000
     45     -14.9355      2.00000
     46     -14.9298      2.00000
     47     -14.7720      2.00000
     48     -14.7683      2.00000
     49     -10.4766      2.00000
     50     -10.4720      2.00000
     51     -10.1854      2.00000
     52     -10.1798      2.00000
     53      -9.8043      2.00000
     54      -9.8030      2.00000
     55      -9.6773      2.00000
     56      -9.6730      2.00000
     57      -9.5194      2.00000
     58      -9.5007      2.00000
     59      -9.2847      2.00000
     60      -9.2743      2.00000
     61      -9.0873      2.00000
     62      -9.0830      2.00000
     63      -8.9817      2.00000
     64      -8.9737      2.00000
     65      -8.8304      2.00000
     66      -8.8195      2.00000
     67      -2.6150      2.00000
     68      -2.6083      2.00000
     69      -2.1364      2.00000
     70      -2.1315      2.00000
     71      -2.0343      2.00000
     72      -2.0315      2.00000
     73      -1.7884      2.00000
     74      -1.7757      2.00000
     75      -1.7225      2.00000
     76      -1.7119      2.00000
     77      -1.4349      2.00000
     78      -1.4326      2.00000
     79      -1.3104      2.00000
     80      -1.3056      2.00000
     81      -1.2866      2.00000
     82      -1.2784      2.00000
     83      -0.9813      2.00000
     84      -0.9785      2.00000
     85      -0.9223      2.00000
     86      -0.9108      2.00000
     87      -0.8339      2.00000
     88      -0.8165      2.00000
     89      -0.6872      2.00000
     90      -0.6794      2.00000
     91      -0.5413      2.00000
     92      -0.5328      2.00000
     93      -0.4431      2.00000
     94      -0.4411      2.00000
     95      -0.2906      2.00000
     96      -0.2845      2.00000
     97      -0.0830      2.00000
     98      -0.0818      2.00000
     99      -0.0533      2.00000
    100      -0.0513      2.00000
    101      -0.0089      2.00000
    102      -0.0014      2.00000
    103       0.1474      2.00000
    104       0.1527      2.00000
    105       0.2810      2.00000
    106       0.2858      2.00000
    107       0.3527      2.00000
    108       0.3580      2.00000
    109       0.4623      2.00000
    110       0.4735      2.00000
    111       0.5344      2.00000
    112       0.5371      2.00000
    113       0.6790      2.00000
    114       0.6867      2.00000
    115       0.8458      2.00000
    116       0.8587      2.00000
    117       1.0694      2.00000
    118       1.0796      2.00000
    119       1.2801      2.00000
    120       1.2934      2.00000
    121       2.4311      1.98161
    122       2.4323      1.97852
    123       2.5629      1.24033
    124       2.5646      1.22703
    125       2.6014      0.91736
    126       2.6044      0.89259
    127       2.6473      0.54863
    128       2.6482      0.54209
    129       2.6624      0.44078
    130       2.6639      0.43067
    131       2.6750      0.35823
    132       2.6766      0.34808
    133       2.7012      0.20951
    134       2.7021      0.20523
    135       2.7046      0.19301
    136       2.7057      0.18753
    137       2.7137      0.15104
    138       2.7140      0.14948
    139       2.7244      0.10681
    140       2.7250      0.10442
    141       2.7276      0.09479
    142       2.7287      0.09073
    143       2.7414      0.04864
    144       2.7416      0.04789
    145       2.7626     -0.00549
    146       2.7635     -0.00742
    147       2.7667     -0.01373
    148       2.7684     -0.01694
    149       2.7739     -0.02655
    150       2.7751     -0.02848
    151       2.7793     -0.03491
    152       2.7799     -0.03582


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.333 -18.228   0.032  -0.150   0.042  -0.021   0.092  -0.025
-18.228   9.372  -0.015   0.072  -0.020   0.012  -0.056   0.015
  0.032  -0.015  13.353   0.001   0.002  -6.365  -0.002  -0.001
 -0.150   0.072   0.001  13.347   0.002  -0.002  -6.348  -0.004
  0.042  -0.020   0.002   0.002  13.344  -0.001  -0.004  -6.352
 -0.021   0.012  -6.365  -0.002  -0.001  14.246   0.003   0.003
  0.092  -0.056  -0.002  -6.348  -0.004   0.003  14.230   0.003
 -0.025   0.015  -0.001  -0.004  -6.352   0.003   0.003  14.230
  0.002   0.000   0.016  -0.002   0.008  -0.007   0.000  -0.005
  0.001   0.000  -0.045   0.010  -0.002   0.021  -0.005   0.000
 -0.000   0.000  -0.006  -0.057  -0.008   0.004   0.025   0.003
  0.001  -0.000  -0.002   0.014  -0.048   0.000  -0.006   0.021
 -0.004   0.001  -0.011  -0.001   0.012   0.006   0.000  -0.005
 -0.004  -0.000  -0.030   0.003  -0.017   0.015  -0.001   0.010
 -0.003  -0.000   0.087  -0.019   0.003  -0.045   0.011  -0.001
  0.002  -0.001   0.012   0.109   0.015  -0.007  -0.054  -0.007
 -0.003   0.001   0.003  -0.026   0.091  -0.001   0.013  -0.046
  0.008  -0.002   0.022   0.002  -0.022  -0.013  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.002  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001   0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.002  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001   0.000
  0.001  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.978  -0.057   0.001  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.057   0.619  -0.008  -0.153   0.029   0.002   0.029  -0.004  -0.010  -0.009  -0.046   0.080  -0.031  -0.001  -0.005  -0.007
  0.001  -0.008   2.021  -0.003  -0.007  -0.010   0.002   0.004   0.013  -0.081   0.013  -0.036   0.021  -0.001  -0.006   0.002
 -0.010  -0.153  -0.003   2.004   0.003   0.002   0.001  -0.003  -0.035   0.002  -0.089  -0.007  -0.002  -0.004  -0.001  -0.005
  0.003   0.029  -0.007   0.003   2.020   0.004  -0.003  -0.009  -0.004  -0.036  -0.032  -0.086   0.032  -0.002  -0.004  -0.002
 -0.001   0.002  -0.010   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.021  -0.004   0.014  -0.005  -0.001   0.003  -0.001
 -0.006   0.029   0.002   0.001  -0.003  -0.000   0.004   0.001   0.013  -0.004   0.022   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.009  -0.001   0.001   0.006   0.001   0.014   0.011   0.024  -0.007   0.000   0.002   0.002
  0.007  -0.010   0.013  -0.035  -0.004  -0.005   0.013   0.001   0.375  -0.026   0.103   0.061   0.029   0.055  -0.004   0.018
  0.003  -0.009  -0.081   0.002  -0.036   0.021  -0.004   0.014  -0.026   0.356  -0.020   0.125   0.057  -0.004   0.053  -0.004
  0.012  -0.046   0.013  -0.089  -0.032  -0.004   0.022   0.011   0.103  -0.020   0.378   0.022   0.043   0.019  -0.004   0.050
 -0.005   0.080  -0.036  -0.007  -0.086   0.014   0.006   0.024   0.061   0.125   0.022   0.361   0.071   0.007   0.021   0.005
  0.001  -0.031   0.021  -0.002   0.032  -0.005   0.001  -0.007   0.029   0.057   0.043   0.071   0.481   0.005   0.011   0.005
  0.002  -0.001  -0.001  -0.004  -0.002  -0.001   0.002   0.000   0.055  -0.004   0.019   0.007   0.005   0.009  -0.001   0.003
  0.001  -0.005  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.004   0.053  -0.004   0.021   0.011  -0.001   0.008  -0.001
  0.001  -0.007   0.002  -0.005  -0.002  -0.001   0.003   0.002   0.018  -0.004   0.050   0.005   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.005   0.002   0.001   0.004   0.007   0.021   0.005   0.053   0.013   0.001   0.004   0.001
 -0.002  -0.004   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.012   0.017  -0.019   0.028  -0.063   0.010  -0.018   0.003  -0.157  -0.026  -0.149  -0.179  -0.284  -0.024  -0.006  -0.021
  0.033  -0.481  -0.001  -0.005   0.002   0.013  -0.040  -0.010  -0.378   0.042  -0.175  -0.076   0.032  -0.060   0.010  -0.026
 -0.007   0.160  -0.151  -0.030   0.077   0.019   0.012  -0.042  -0.002  -0.387   0.035  -0.273  -0.235   0.002  -0.067   0.006
  0.000   0.119   0.020  -0.158  -0.026  -0.007   0.020   0.006   0.190   0.001  -0.126  -0.003  -0.008   0.029  -0.003  -0.019
  0.017  -0.253   0.079   0.056  -0.132  -0.042  -0.016   0.010  -0.055  -0.278  -0.034  -0.409  -0.272  -0.008  -0.046  -0.005
  0.001  -0.033   0.055  -0.003   0.080  -0.029  -0.001  -0.033   0.022  -0.243  -0.003  -0.269  -0.242   0.003  -0.042  -0.000
 -0.018  -0.011   0.124   0.035  -0.005  -0.030  -0.019  -0.001  -0.152   0.198  -0.129   0.022   0.418  -0.027   0.035  -0.019
  0.012  -0.005   0.038  -0.033   0.070  -0.017   0.019  -0.005   0.221   0.039   0.143   0.213   0.310   0.030   0.007   0.022
 -0.037   0.524   0.003  -0.005  -0.013  -0.014   0.044   0.015   0.425  -0.057   0.190   0.096  -0.030   0.068  -0.012   0.029
  0.009  -0.173   0.180   0.037  -0.093  -0.028  -0.014   0.047   0.032   0.450  -0.060   0.312   0.252   0.000   0.077  -0.008
 -0.000  -0.104  -0.023   0.174   0.035   0.008  -0.023  -0.009  -0.236   0.010   0.187  -0.019   0.003  -0.035   0.004   0.026
 -0.019   0.283  -0.092  -0.061   0.148   0.046   0.016  -0.013   0.092   0.298  -0.026   0.482   0.299   0.012   0.050   0.001
 -0.002   0.048  -0.067   0.004  -0.096   0.033   0.000   0.038  -0.015   0.295   0.006   0.314   0.255  -0.003   0.048   0.000
  0.018   0.016  -0.142  -0.041   0.001   0.036   0.021   0.002   0.197  -0.218   0.115  -0.001  -0.526   0.032  -0.039   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0432: real time      0.0432
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7553: real time      0.7555
    STRESS:  cpu time      1.0828: real time      1.0834
    FORCOR:  cpu time      0.0200: real time      0.0200
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5925.62172  5968.13666-16107.08240     1.34206    -6.85343    97.29549
  Hartree 10704.02886 10716.42783 -8818.87444     0.92592    -3.47151    56.49136
  E(xc)   -1031.46158 -1031.54572 -1035.34640    -0.00380    -0.02603     0.22739
  Local  -21588.85918-21639.61718 19984.01326    -2.22930    10.34265  -154.39079
  n-local  2085.45066  2085.77352  2097.25158     0.01324     0.12457    -0.60275
  augment  -549.54271  -547.64250  -545.39211     0.03384     0.05455    -0.10291
  Kinetic  3933.30759  3924.13203  3912.93147    -0.09108    -0.22434    -0.78911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.74400   -10.62471     1.21161    -0.00912    -0.05355    -1.87132
  in kB      -9.88949   -13.56831     1.54729    -0.01165    -0.06838    -2.38977
  external pressure =       -7.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.510E+02 -.592E+02 0.670E+03   0.487E+02 0.580E+02 -.663E+03   0.185E+01 0.195E+01 -.698E+01   -.337E-02 -.328E-01 0.137E-02
   -.837E+02 -.318E+02 -.662E+03   0.801E+02 0.333E+02 0.656E+03   0.361E+01 -.162E+01 0.628E+01   -.259E-02 -.667E-02 -.302E-01
   0.732E+02 -.237E+02 -.326E+02   -.701E+02 0.263E+02 0.308E+02   -.311E+01 -.256E+01 0.180E+01   0.500E-02 0.543E-02 -.381E-01
   -.520E+02 0.563E+02 0.666E+03   0.497E+02 -.552E+02 -.659E+03   0.188E+01 -.188E+01 -.686E+01   -.318E-02 0.101E-01 -.340E-01
   -.865E+02 0.231E+02 -.661E+03   0.828E+02 -.248E+02 0.655E+03   0.365E+01 0.193E+01 0.620E+01   -.250E-02 -.291E-01 -.240E-01
   0.754E+02 0.247E+02 -.340E+02   -.722E+02 -.273E+02 0.321E+02   -.319E+01 0.252E+01 0.194E+01   -.196E-02 0.194E-01 -.605E-01
   0.105E+02 -.182E+02 0.710E+03   -.103E+02 0.175E+02 -.702E+03   0.177E+00 0.284E+00 -.742E+01   0.192E-02 0.327E-01 -.214E-01
   0.241E+02 -.223E+01 -.644E+03   -.228E+02 0.153E+01 0.636E+03   -.138E+01 0.621E+00 0.774E+01   0.352E-04 0.524E-01 -.410E-01
   0.205E+02 -.605E+01 -.135E+02   -.202E+02 0.613E+01 0.116E+02   -.355E+00 -.463E-01 0.198E+01   0.690E-02 -.501E-01 -.258E-01
   0.112E+02 0.227E+02 0.708E+03   -.110E+02 -.221E+02 -.700E+03   0.132E+00 -.348E+00 -.733E+01   -.253E-02 0.411E-01 -.442E-01
   0.276E+02 0.794E+01 -.645E+03   -.262E+02 -.726E+01 0.638E+03   -.143E+01 -.694E+00 0.767E+01   -.399E-02 0.526E-01 -.455E-01
   0.237E+02 0.251E+01 -.112E+02   -.233E+02 -.251E+01 0.942E+01   -.432E+00 0.342E-01 0.181E+01   -.101E-01 -.476E-01 -.305E-01
   0.272E+00 -.551E+02 0.375E+03   -.296E+00 0.555E+02 -.374E+03   0.710E+00 -.682E+00 -.122E+00   0.541E-02 -.193E-01 0.314E-02
   0.106E+02 -.741E+02 -.366E+03   -.101E+02 0.737E+02 0.366E+03   -.650E+00 0.428E+00 0.374E+00   0.538E-02 -.199E-01 -.126E-01
   0.484E+01 -.181E+02 0.188E+02   -.533E+01 0.177E+02 -.186E+02   0.368E+00 0.416E+00 -.122E+00   0.129E-01 0.258E-01 -.605E-01
   -.439E-01 0.532E+02 0.376E+03   0.314E-01 -.536E+02 -.376E+03   0.719E+00 0.703E+00 -.226E+00   -.548E-02 -.151E-01 -.148E-02
   0.825E+01 0.742E+02 -.368E+03   -.770E+01 -.736E+02 0.368E+03   -.521E+00 -.469E+00 0.295E+00   -.124E-01 -.564E-01 -.130E-01
   0.406E+01 0.217E+02 0.171E+02   -.452E+01 -.213E+02 -.168E+02   0.398E+00 -.368E+00 -.193E+00   -.115E-01 0.206E-01 -.602E-01
   0.518E+02 0.205E+02 0.377E+03   -.527E+02 -.203E+02 -.377E+03   0.136E+01 0.477E+00 -.295E+00   -.102E-02 -.336E-02 -.692E-02
   0.802E+02 0.293E+02 -.380E+03   -.800E+02 -.287E+02 0.380E+03   -.136E+00 -.496E+00 0.171E+00   -.366E-01 -.137E-01 -.662E-02
   -.115E+02 0.287E+02 -.411E+01   0.118E+02 -.288E+02 0.412E+01   -.345E+00 0.436E-01 0.183E-01   -.108E-01 0.221E-01 -.655E-01
   0.513E+02 -.211E+02 0.378E+03   -.523E+02 0.209E+02 -.378E+03   0.135E+01 -.489E+00 -.252E+00   0.604E-02 -.154E-01 0.257E-02
   0.792E+02 -.326E+02 -.381E+03   -.791E+02 0.320E+02 0.381E+03   -.191E+00 0.562E+00 0.249E+00   0.141E-02 -.561E-02 -.108E-01
   -.937E+01 -.279E+02 0.100E+01   0.973E+01 0.279E+02 -.101E+01   -.388E+00 -.590E-01 -.113E-02   0.379E-03 0.700E-02 -.334E-01
   -.574E+02 -.404E+02 -.180E+02   0.565E+02 0.395E+02 0.179E+02   0.898E+00 0.973E+00 0.994E-01   -.519E-02 -.119E-01 -.142E-01
   -.228E+02 -.343E+02 0.327E+03   0.237E+02 0.352E+02 -.326E+03   -.169E+01 -.149E+01 -.163E+01   -.812E-02 -.496E-02 -.562E-02
   -.528E+02 -.698E+02 -.355E+03   0.527E+02 0.688E+02 0.355E+03   -.137E-01 0.838E+00 -.235E-01   -.727E-02 0.337E-01 -.232E-02
   -.582E+02 0.369E+02 -.210E+02   0.573E+02 -.360E+02 0.210E+02   0.888E+00 -.870E+00 0.420E-01   0.256E-01 -.195E-01 -.407E-01
   -.221E+02 0.358E+02 0.326E+03   0.231E+02 -.367E+02 -.325E+03   -.170E+01 0.148E+01 -.164E+01   0.523E-04 0.290E-01 -.138E-01
   -.517E+02 0.771E+02 -.356E+03   0.516E+02 -.760E+02 0.356E+03   -.285E-01 -.112E+01 0.504E-01   0.257E-01 0.172E-01 0.562E-02
 -----------------------------------------------------------------------------------------------
   -.240E+01 -.817E-01 -.287E+01   -.135E-12 0.142E-13 0.341E-12   0.245E+01 0.677E-01 0.362E+01   -.320E-01 0.176E-01 -.730E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.423663      0.799200      0.038109
      1.75594      4.56592      4.27931         0.008658     -0.125591      0.040483
      5.53414      3.25324      2.33189         0.015398     -0.026827     -0.073286
      5.59290     10.85131      0.43811        -0.419504     -0.763086      0.119918
      5.45856     10.74615      4.29174        -0.037891      0.146199      0.009970
      1.81930     12.08132      2.32573         0.020129     -0.024359     -0.023604
      0.94817      0.63679      0.43811         0.350450     -0.380180      0.519252
      0.99617      0.58473      4.04456        -0.099930     -0.022169      0.152155
      6.50046      7.03183      2.30409         0.033362     -0.020306     -0.015128
      4.66562     14.69641      0.43811         0.330239      0.370621      0.540456
      4.71342     14.77011      4.05853        -0.100358      0.035561      0.065560
      2.79433      8.30358      2.30539        -0.089046     -0.015804     -0.042260
      1.06958      7.21918      0.43811         0.691245     -0.314503      0.208282
      1.21574      7.16520      4.19323        -0.073837     -0.000672      0.028859
      6.31488      0.50075      2.22449        -0.106166      0.001721      0.039676
      4.78703      8.11402      0.43811         0.700262      0.321746      0.179556
      4.91299      8.14926      4.21916         0.015103      0.012966     -0.032776
      2.59691     14.82654      2.23036        -0.082443      0.044819      0.011489
      2.71433     10.43072      0.43811         0.425391      0.679225      0.008873
      2.77520     10.66533      4.38942         0.031489      0.078215      0.005705
      4.68975     12.58725      2.32035        -0.011928     -0.017734     -0.030517
      6.43178      4.90248      0.43811         0.421941     -0.670365      0.018218
      6.51420      4.65058      4.38659        -0.016934     -0.042890      0.059553
      0.97046      2.75035      2.30645        -0.025776     -0.022886     -0.049096
      3.55342      5.34667      2.37079         0.036679      0.017356      0.023294
      3.75909      2.19525      0.43811        -0.735913     -0.653978     -1.017836
      3.38950      1.88525      4.74076        -0.064868     -0.062203      0.099070
      7.26153      9.97835      2.38258         0.017667      0.026706      0.008657
      0.04164     13.13795      0.43811        -0.738825      0.635903     -1.015892
     -0.33127     13.50663      4.76266        -0.070931     -0.006683      0.123262
 -----------------------------------------------------------------------------------
    total drift:                                0.011969      0.003596      0.019295


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.88974454 eV

  energy  without entropy=     -189.48486252  energy(sigma->0) =     -189.75478387
 
 d Force = 0.3524457E-01[ 0.235E-01, 0.470E-01]  d Energy = 0.3526971E-01-0.251E-04
 d Force = 0.1091190E+01[ 0.825E+00, 0.136E+01]  d Ewald  = 0.1090511E+01 0.679E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0247: real time      0.0249


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.74400     -0.00912     -1.87132
     -0.00912    -10.62471     -0.05355
     -1.87132     -0.05355      1.21161
  FORCES: max atom, RMS     0.183381    0.081252
  FORCE total and by dimension    0.445034    0.152155
  Stress total and by dimension   13.465944   10.624714
 Conjugate gradient step on ions:
 trial-energy change:   -0.035270  1 .order   -0.035245   -0.047023   -0.023466
  (g-gl).g = 0.204E-01      g.g   = 0.226E-01  gl.gl    = 0.463E-01
 g(Force)  = 0.226E-01   g(Stress)= 0.000E+00 ortho     = 0.969E-03
 gamma     =   0.43935
 trial     =   2.03906
 opt step  =   4.07023  (harmonic =   4.07023) maximal distance =0.05794453
 next E    =  -189.901407   (d E  =  -0.04693)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0178
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.2073: real time      0.2098
     LOOP+:  cpu time     69.9082: real time     70.3975


--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0221
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      1.9163: real time      1.9309
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9871: real time      2.0031

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1232791E+00  (-0.1629650E+01)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.8022200 magnetization 

 Broyden mixing:
  rms(total) = 0.19939E+00    rms(broyden)= 0.19934E+00
  rms(prec ) = 0.21012E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12600.54151594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.12725194
  PAW double counting   =     19734.28572324   -19401.07136505
  entropy T*S    EENTRO =        -0.39545839
  eigenvalues    EBANDS =     -2251.50533430
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.76647023 eV

  energy without entropy =     -189.37101184  energy(sigma->0) =     -189.63465077


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7751: real time      2.7779
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8456: real time      2.8591

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.5357393E+00  (-0.3549844E+00)
 number of electron     252.0000028 magnetization 
 augmentation part      -28.3294242 magnetization 

 Broyden mixing:
  rms(total) = 0.11733E+01    rms(broyden)= 0.11732E+01
  rms(prec ) = 0.16593E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0707
  0.0707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.59394244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11514512
  PAW double counting   =     19748.05964130   -19414.81026491
  entropy T*S    EENTRO =        -0.41408016
  eigenvalues    EBANDS =     -2252.99293665
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30220949 eV

  energy without entropy =     -189.88812933  energy(sigma->0) =     -190.16418277


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1307: real time      3.1325
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2009: real time      3.2133

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.2117755E+00  (-0.2636740E+00)
 number of electron     252.0000023 magnetization 
 augmentation part      -28.5833567 magnetization 

 Broyden mixing:
  rms(total) = 0.12425E+01    rms(broyden)= 0.12423E+01
  rms(prec ) = 0.17413E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0688
  0.1123  0.0253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12600.10337425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.12261844
  PAW double counting   =     19748.46342924   -19415.25095545
  entropy T*S    EENTRO =        -0.26202273
  eigenvalues    EBANDS =     -2252.39435753
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09043401 eV

  energy without entropy =     -189.82841127  energy(sigma->0) =     -190.00309310


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0905: real time      3.0929
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0438
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1613: real time      3.1751

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.8732716E-01  (-0.2463230E+00)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.7224320 magnetization 

 Broyden mixing:
  rms(total) = 0.69449E+00    rms(broyden)= 0.69428E+00
  rms(prec ) = 0.94922E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1548
  0.3965  0.0434  0.0245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12600.12023723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.12435317
  PAW double counting   =     19748.67225795   -19415.49492957
  entropy T*S    EENTRO =        -0.31615286
  eigenvalues    EBANDS =     -2252.20262658
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.00310685 eV

  energy without entropy =     -189.68695399  energy(sigma->0) =     -189.89772256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1999: real time      3.2019
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2707: real time      3.2835

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.2196910E+00  (-0.2635766E+00)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.4566518 magnetization 

 Broyden mixing:
  rms(total) = 0.15093E+01    rms(broyden)= 0.15092E+01
  rms(prec ) = 0.19916E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1946
  0.6730  0.0516  0.0270  0.0270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12600.81588947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.13279420
  PAW double counting   =     19749.26943218   -19416.16425028
  entropy T*S    EENTRO =        -0.35980206
  eigenvalues    EBANDS =     -2251.61931070
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22279786 eV

  energy without entropy =     -189.86299580  energy(sigma->0) =     -190.10286384


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0300: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0172: real time      3.0194
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0968: real time      3.0994

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.1418134E+00  (-0.2706293E+00)
 number of electron     252.0000023 magnetization 
 augmentation part      -28.7703282 magnetization 

 Broyden mixing:
  rms(total) = 0.10104E+01    rms(broyden)= 0.10102E+01
  rms(prec ) = 0.13279E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1842
  0.7685  0.0497  0.0497  0.0265  0.0265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12601.29179512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.14870643
  PAW double counting   =     19750.30289444   -19417.32585024
  entropy T*S    EENTRO =        -0.32768525
  eigenvalues    EBANDS =     -2250.92148296
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.08098444 eV

  energy without entropy =     -189.75329919  energy(sigma->0) =     -189.97175602


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0333
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0827: real time      3.0870
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1531: real time      3.1697

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.1649831E+00  (-0.1255868E+00)
 number of electron     252.0000025 magnetization 
 augmentation part      -29.0299773 magnetization 

 Broyden mixing:
  rms(total) = 0.25194E+00    rms(broyden)= 0.25153E+00
  rms(prec ) = 0.32742E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1738
  0.7639  0.1337  0.0463  0.0463  0.0263  0.0263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12602.08777065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.15337064
  PAW double counting   =     19750.60047300   -19417.66021078
  entropy T*S    EENTRO =        -0.34155058
  eigenvalues    EBANDS =     -2249.91454122
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.91600132 eV

  energy without entropy =     -189.57445074  energy(sigma->0) =     -189.80215113


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0312
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.8596: real time      2.8707
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9293: real time      2.9519

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1072614E-01  (-0.3911730E-01)
 number of electron     252.0000026 magnetization 
 augmentation part      -28.9555905 magnetization 

 Broyden mixing:
  rms(total) = 0.30812E+00    rms(broyden)= 0.30803E+00
  rms(prec ) = 0.40217E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1814
  0.7200  0.3493  0.0514  0.0514  0.0449  0.0264  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12601.32773253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.14405643
  PAW double counting   =     19749.70050590   -19416.71377502
  entropy T*S    EENTRO =        -0.36962850
  eigenvalues    EBANDS =     -2250.69438200
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.92672746 eV

  energy without entropy =     -189.55709896  energy(sigma->0) =     -189.80351796


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7629: real time      2.7830
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8331: real time      2.8635

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.1413350E-01  (-0.1988274E-01)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.9200638 magnetization 

 Broyden mixing:
  rms(total) = 0.20000E+00    rms(broyden)= 0.19992E+00
  rms(prec ) = 0.27008E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1661
  0.6964  0.3768  0.0264  0.0264  0.0543  0.0543  0.0505  0.0436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12600.26957429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.12672319
  PAW double counting   =     19747.81247255   -19414.72563134
  entropy T*S    EENTRO =        -0.36191751
  eigenvalues    EBANDS =     -2251.82889484
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.91259395 eV

  energy without entropy =     -189.55067645  energy(sigma->0) =     -189.79195478


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0315
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9648: real time      2.9712
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0369: real time      3.0538

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.5378134E-02  (-0.7534183E-02)
 number of electron     252.0000026 magnetization 
 augmentation part      -28.8208755 magnetization 

 Broyden mixing:
  rms(total) = 0.16563E+00    rms(broyden)= 0.16558E+00
  rms(prec ) = 0.22233E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1552
  0.6736  0.3448  0.1372  0.0577  0.0479  0.0479  0.0264  0.0264  0.0349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12600.00744249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.12335201
  PAW double counting   =     19747.41020598   -19414.30153029
  entropy T*S    EENTRO =        -0.40005372
  eigenvalues    EBANDS =     -2252.06597557
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90721582 eV

  energy without entropy =     -189.50716210  energy(sigma->0) =     -189.77386458


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0311: real time      0.0316
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1989: real time      3.2556
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2797: real time      3.3370

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.8457461E-03  (-0.6498520E-02)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.8714298 magnetization 

 Broyden mixing:
  rms(total) = 0.16782E+00    rms(broyden)= 0.16778E+00
  rms(prec ) = 0.22884E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2066
  0.6351  0.6351  0.5029  0.0693  0.0502  0.0502  0.0435  0.0264  0.0264  0.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.88783797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.12231514
  PAW double counting   =     19747.25095144   -19414.13509264
  entropy T*S    EENTRO =        -0.37311920
  eigenvalues    EBANDS =     -2252.21950660
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90806157 eV

  energy without entropy =     -189.53494237  energy(sigma->0) =     -189.78368850


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8265: real time      2.8446
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8969: real time      2.9257

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1525983E-01  (-0.1311403E-01)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.7693108 magnetization 

 Broyden mixing:
  rms(total) = 0.34722E+00    rms(broyden)= 0.34717E+00
  rms(prec ) = 0.46478E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2431
  0.9371  0.9371  0.4628  0.0721  0.0503  0.0503  0.0475  0.0264  0.0264  0.0380
  0.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.61925907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11732864
  PAW double counting   =     19746.54589102   -19413.39507253
  entropy T*S    EENTRO =        -0.40305986
  eigenvalues    EBANDS =     -2252.50337787
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.92332139 eV

  energy without entropy =     -189.52026153  energy(sigma->0) =     -189.78896811


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8457: real time      2.8943
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0449: real time      0.0450
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9177: real time      2.9782

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.1608321E-01  (-0.1248449E-01)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.7911826 magnetization 

 Broyden mixing:
  rms(total) = 0.16397E+00    rms(broyden)= 0.16389E+00
  rms(prec ) = 0.21532E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2420
  1.0191  1.0191  0.4520  0.0850  0.0601  0.0503  0.0503  0.0517  0.0264  0.0264
  0.0382  0.0257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.62645429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11246885
  PAW double counting   =     19745.77223054   -19412.58163659
  entropy T*S    EENTRO =        -0.39239582
  eigenvalues    EBANDS =     -2252.52567914
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90723818 eV

  energy without entropy =     -189.51484236  energy(sigma->0) =     -189.77643957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0287
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8908: real time      2.8926
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9601: real time      2.9707

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.3665208E-02  (-0.6774438E-02)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.7774522 magnetization 

 Broyden mixing:
  rms(total) = 0.12392E+00    rms(broyden)= 0.12386E+00
  rms(prec ) = 0.16799E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3016
  1.3056  1.3056  0.4597  0.4597  0.0746  0.0509  0.0509  0.0518  0.0485  0.0264
  0.0264  0.0354  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.56993039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11080366
  PAW double counting   =     19745.47428472   -19412.27301674
  entropy T*S    EENTRO =        -0.39927132
  eigenvalues    EBANDS =     -2252.58067116
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90357297 eV

  energy without entropy =     -189.50430165  energy(sigma->0) =     -189.77048253


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.7785: real time      2.7809
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8491: real time      2.8625

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.8570646E-02  (-0.7546160E-02)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.7591426 magnetization 

 Broyden mixing:
  rms(total) = 0.21434E+00    rms(broyden)= 0.21430E+00
  rms(prec ) = 0.28483E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3398
  1.6222  1.6222  0.5329  0.5329  0.0752  0.0510  0.0510  0.0538  0.0538  0.0492
  0.0264  0.0264  0.0353  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.41915116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.10865862
  PAW double counting   =     19744.48989084   -19411.26625312
  entropy T*S    EENTRO =        -0.39909769
  eigenvalues    EBANDS =     -2252.76041938
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.91214362 eV

  energy without entropy =     -189.51304593  energy(sigma->0) =     -189.77911106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0304
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.8917: real time      2.8962
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0429: real time      0.0429
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9610: real time      2.9762

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.8298689E-02  (-0.7967043E-02)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.7449514 magnetization 

 Broyden mixing:
  rms(total) = 0.11216E+00    rms(broyden)= 0.11209E+00
  rms(prec ) = 0.14828E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3415
  1.6950  1.6950  0.5313  0.5313  0.2253  0.0758  0.0580  0.0510  0.0510  0.0471
  0.0471  0.0264  0.0264  0.0355  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.33255210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.10522572
  PAW double counting   =     19743.07932940   -19409.82315536
  entropy T*S    EENTRO =        -0.40484639
  eigenvalues    EBANDS =     -2252.86207446
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90384493 eV

  energy without entropy =     -189.49899854  energy(sigma->0) =     -189.76889613


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6963: real time      2.6984
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7677: real time      2.7816

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1487416E-02  (-0.2923706E-02)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.7505660 magnetization 

 Broyden mixing:
  rms(total) = 0.13391E+00    rms(broyden)= 0.13390E+00
  rms(prec ) = 0.17761E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4065
  2.7805  1.3815  0.6945  0.6945  0.4397  0.0768  0.0680  0.0510  0.0510  0.0566
  0.0477  0.0477  0.0264  0.0264  0.0354  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.40363955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.10546816
  PAW double counting   =     19742.61161919   -19409.35240189
  entropy T*S    EENTRO =        -0.40356178
  eigenvalues    EBANDS =     -2252.79704474
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90533235 eV

  energy without entropy =     -189.50177056  energy(sigma->0) =     -189.77081175


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0315
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8140: real time      2.8169
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8849: real time      2.8993

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.2717755E-02  (-0.1515546E-02)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.7549697 magnetization 

 Broyden mixing:
  rms(total) = 0.74861E-01    rms(broyden)= 0.74843E-01
  rms(prec ) = 0.98985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4828
  3.5292  1.3632  0.8740  0.8740  0.5275  0.5275  0.0766  0.0678  0.0510  0.0510
  0.0571  0.0474  0.0474  0.0264  0.0264  0.0355  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.36253809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.10675096
  PAW double counting   =     19740.68371177   -19407.41734193
  entropy T*S    EENTRO =        -0.40349628
  eigenvalues    EBANDS =     -2252.84392928
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90261459 eV

  energy without entropy =     -189.49911831  energy(sigma->0) =     -189.76811583


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7217: real time      2.7238
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7924: real time      2.8062

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.9290921E-03  (-0.6868869E-03)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.7862017 magnetization 

 Broyden mixing:
  rms(total) = 0.35592E-01    rms(broyden)= 0.35579E-01
  rms(prec ) = 0.46739E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5291
  4.0574  1.2959  0.9565  0.9565  0.6329  0.6329  0.4790  0.0766  0.0678  0.0510
  0.0510  0.0571  0.0474  0.0474  0.0264  0.0264  0.0355  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.53610432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11230843
  PAW double counting   =     19739.02873942   -19405.77623746
  entropy T*S    EENTRO =        -0.39916378
  eigenvalues    EBANDS =     -2252.66545607
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90168550 eV

  energy without entropy =     -189.50252172  energy(sigma->0) =     -189.76863091


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.6185: real time      2.6545
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.6885: real time      2.7359

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.2929385E-04  (-0.1803239E-03)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.7849382 magnetization 

 Broyden mixing:
  rms(total) = 0.31310E-01    rms(broyden)= 0.31306E-01
  rms(prec ) = 0.42492E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5596
  4.2934  1.2222  1.0931  1.0931  0.6995  0.6995  0.5101  0.5101  0.0766  0.0678
  0.0510  0.0510  0.0571  0.0474  0.0474  0.0264  0.0264  0.0355  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.60651711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11362034
  PAW double counting   =     19738.21458202   -19404.95995330
  entropy T*S    EENTRO =        -0.40138401
  eigenvalues    EBANDS =     -2252.59623242
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90165621 eV

  energy without entropy =     -189.50027220  energy(sigma->0) =     -189.76786154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0316
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time      2.1144: real time      2.1156
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0438
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1853: real time      2.1981

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.1236142E-03  (-0.8177011E-04)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.7907024 magnetization 

 Broyden mixing:
  rms(total) = 0.13510E-01    rms(broyden)= 0.13505E-01
  rms(prec ) = 0.17625E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5991
  4.4499  1.3591  1.3591  1.1028  0.8142  0.8142  0.5484  0.5484  0.4744  0.0766
  0.0678  0.0510  0.0510  0.0571  0.0474  0.0474  0.0264  0.0264  0.0355  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.66089123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11477124
  PAW double counting   =     19737.71378659   -19404.46074553
  entropy T*S    EENTRO =        -0.40024648
  eigenvalues    EBANDS =     -2252.54243545
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90153259 eV

  energy without entropy =     -189.50128611  energy(sigma->0) =     -189.76811710


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0225: real time      0.0341
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7086: real time      1.7096
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7828: real time      1.7954

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1594716E-04  (-0.4015352E-04)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.7930085 magnetization 

 Broyden mixing:
  rms(total) = 0.91750E-02    rms(broyden)= 0.91687E-02
  rms(prec ) = 0.12422E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6429
  4.4961  1.6848  1.6848  1.0511  0.8875  0.8875  0.6632  0.6632  0.4857  0.4857
  0.0766  0.0678  0.0510  0.0510  0.0571  0.0474  0.0474  0.0264  0.0264  0.0355
  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.68753793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11498730
  PAW double counting   =     19737.43686488   -19404.18490138
  entropy T*S    EENTRO =        -0.39961349
  eigenvalues    EBANDS =     -2252.51554429
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90151664 eV

  energy without entropy =     -189.50190315  energy(sigma->0) =     -189.76831215


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0298
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7638: real time      1.7652
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0436
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8339: real time      1.8450

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2705550E-05  (-0.1933782E-04)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.7933854 magnetization 

 Broyden mixing:
  rms(total) = 0.63433E-02    rms(broyden)= 0.63395E-02
  rms(prec ) = 0.81393E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6882
  4.5860  2.0462  2.0462  0.9786  0.9786  1.0006  0.7272  0.7272  0.5758  0.5200
  0.4418  0.0766  0.0678  0.0510  0.0510  0.0571  0.0474  0.0474  0.0264  0.0264
  0.0355  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.70571493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11497974
  PAW double counting   =     19737.34690443   -19404.09671382
  entropy T*S    EENTRO =        -0.40003533
  eigenvalues    EBANDS =     -2252.49516229
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90151394 eV

  energy without entropy =     -189.50147861  energy(sigma->0) =     -189.76816883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0336
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6373: real time      1.6390
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6642: real time      1.6779

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.5271155E-05  (-0.7261940E-05)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.7933854 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4213.83866294
  -Hartree energ DENC   =    -12599.70799388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11467553
  PAW double counting   =     19737.30959776   -19404.06025821
  entropy T*S    EENTRO =        -0.40023460
  eigenvalues    EBANDS =     -2252.49152354
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.90150867 eV

  energy without entropy =     -189.50127407  energy(sigma->0) =     -189.76809714


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8577       2 -81.8513       3 -81.8074       4 -81.8600       5 -81.8624
       6 -81.8040       7 -81.7593       8 -81.7735       9 -81.8542      10 -81.7578
      11 -81.7715      12 -81.8570      13 -88.3208      14 -88.4186      15 -89.8229
      16 -88.3365      17 -88.4215      18 -89.8243      19 -88.4507      20 -88.4751
      21 -89.5359      22 -88.4443      23 -88.4960      24 -89.5336      25 -89.0741
      26 -88.9211      27 -88.8343      28 -89.0625      29 -88.9325      30 -88.8511
 
 
 
 E-fermi :   2.5858     XC(G=0):  -6.7514     alpha+bet : -7.7536

 Fermi energy:         2.5857553428

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6081      2.00000
      2     -32.5742      2.00000
      3     -32.5258      2.00000
      4     -32.5166      2.00000
      5     -32.4844      2.00000
      6     -32.4712      2.00000
      7     -32.4433      2.00000
      8     -32.4316      2.00000
      9     -32.1873      2.00000
     10     -32.1833      2.00000
     11     -32.0639      2.00000
     12     -32.0299      2.00000
     13     -16.1855      2.00000
     14     -16.1035      2.00000
     15     -15.9417      2.00000
     16     -15.8528      2.00000
     17     -15.7731      2.00000
     18     -15.7499      2.00000
     19     -15.7356      2.00000
     20     -15.7261      2.00000
     21     -15.6054      2.00000
     22     -15.5868      2.00000
     23     -15.5600      2.00000
     24     -15.5223      2.00000
     25     -15.4717      2.00000
     26     -15.4609      2.00000
     27     -15.4526      2.00000
     28     -15.4321      2.00000
     29     -15.3876      2.00000
     30     -15.3562      2.00000
     31     -15.3347      2.00000
     32     -15.3278      2.00000
     33     -15.3219      2.00000
     34     -15.3053      2.00000
     35     -15.2638      2.00000
     36     -15.2507      2.00000
     37     -15.2312      2.00000
     38     -15.1906      2.00000
     39     -15.1814      2.00000
     40     -15.1668      2.00000
     41     -15.1580      2.00000
     42     -15.0741      2.00000
     43     -15.0716      2.00000
     44     -15.0150      2.00000
     45     -14.8692      2.00000
     46     -14.8537      2.00000
     47     -14.8092      2.00000
     48     -14.6755      2.00000
     49     -10.6116      2.00000
     50     -10.4932      2.00000
     51     -10.2182      2.00000
     52     -10.2076      2.00000
     53      -9.9229      2.00000
     54      -9.7721      2.00000
     55      -9.7060      2.00000
     56      -9.6360      2.00000
     57      -9.6254      2.00000
     58      -9.3979      2.00000
     59      -9.3895      2.00000
     60      -9.2835      2.00000
     61      -9.0847      2.00000
     62      -9.0292      2.00000
     63      -9.0272      2.00000
     64      -8.9047      2.00000
     65      -8.7886      2.00000
     66      -8.6945      2.00000
     67      -2.6021      2.00000
     68      -2.4345      2.00000
     69      -2.3300      2.00000
     70      -2.2791      2.00000
     71      -2.0018      2.00000
     72      -1.9438      2.00000
     73      -1.8119      2.00000
     74      -1.6852      2.00000
     75      -1.6462      2.00000
     76      -1.6296      2.00000
     77      -1.5043      2.00000
     78      -1.4820      2.00000
     79      -1.2472      2.00000
     80      -1.2367      2.00000
     81      -1.1972      2.00000
     82      -1.1181      2.00000
     83      -1.0631      2.00000
     84      -0.9121      2.00000
     85      -0.8727      2.00000
     86      -0.8346      2.00000
     87      -0.7495      2.00000
     88      -0.6724      2.00000
     89      -0.6495      2.00000
     90      -0.5911      2.00000
     91      -0.5379      2.00000
     92      -0.5138      2.00000
     93      -0.4482      2.00000
     94      -0.4215      2.00000
     95      -0.3394      2.00000
     96      -0.2496      2.00000
     97      -0.2120      2.00000
     98      -0.2004      2.00000
     99      -0.1634      2.00000
    100      -0.0833      2.00000
    101      -0.0123      2.00000
    102       0.0013      2.00000
    103       0.0737      2.00000
    104       0.0917      2.00000
    105       0.2543      2.00000
    106       0.2770      2.00000
    107       0.2834      2.00000
    108       0.3040      2.00000
    109       0.3842      2.00000
    110       0.4355      2.00000
    111       0.4760      2.00000
    112       0.5676      2.00000
    113       0.5853      2.00000
    114       0.6208      2.00000
    115       0.7316      2.00000
    116       0.8222      2.00000
    117       1.0087      2.00000
    118       1.0344      2.00000
    119       1.2862      2.00000
    120       1.3546      2.00000
    121       2.0392      2.00077
    122       2.5067      1.61474
    123       2.5434      1.35002
    124       2.5582      1.23042
    125       2.5797      1.05153
    126       2.6295      0.63970
    127       2.6396      0.56183
    128       2.6472      0.50610
    129       2.6557      0.44609
    130       2.6614      0.40791
    131       2.6722      0.33866
    132       2.6839      0.27016
    133       2.6850      0.26391
    134       2.6871      0.25271
    135       2.6989      0.19211
    136       2.7020      0.17712
    137       2.7058      0.15966
    138       2.7062      0.15820
    139       2.7152      0.11975
    140       2.7212      0.09684
    141       2.7234      0.08872
    142       2.7306      0.06388
    143       2.7326      0.05735
    144       2.7476      0.01524
    145       2.7504      0.00847
    146       2.7513      0.00642
    147       2.7621     -0.01615
    148       2.7633     -0.01849
    149       2.7645     -0.02066
    150       2.7716     -0.03235
    151       2.7738     -0.03548
    152       2.7756     -0.03805

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6032      2.00000
      2     -32.5793      2.00000
      3     -32.5258      2.00000
      4     -32.5167      2.00000
      5     -32.4841      2.00000
      6     -32.4662      2.00000
      7     -32.4444      2.00000
      8     -32.4361      2.00000
      9     -32.1874      2.00000
     10     -32.1834      2.00000
     11     -32.0590      2.00000
     12     -32.0350      2.00000
     13     -16.1644      2.00000
     14     -16.0928      2.00000
     15     -15.9433      2.00000
     16     -15.8760      2.00000
     17     -15.7679      2.00000
     18     -15.7284      2.00000
     19     -15.7186      2.00000
     20     -15.6944      2.00000
     21     -15.5764      2.00000
     22     -15.5738      2.00000
     23     -15.5536      2.00000
     24     -15.5430      2.00000
     25     -15.4954      2.00000
     26     -15.4654      2.00000
     27     -15.4580      2.00000
     28     -15.4437      2.00000
     29     -15.4067      2.00000
     30     -15.3567      2.00000
     31     -15.3389      2.00000
     32     -15.3302      2.00000
     33     -15.3259      2.00000
     34     -15.3065      2.00000
     35     -15.2620      2.00000
     36     -15.2441      2.00000
     37     -15.2361      2.00000
     38     -15.2113      2.00000
     39     -15.1633      2.00000
     40     -15.1601      2.00000
     41     -15.1316      2.00000
     42     -15.0901      2.00000
     43     -15.0785      2.00000
     44     -15.0051      2.00000
     45     -14.8916      2.00000
     46     -14.8871      2.00000
     47     -14.8024      2.00000
     48     -14.7161      2.00000
     49     -10.5552      2.00000
     50     -10.4789      2.00000
     51     -10.2097      2.00000
     52     -10.1994      2.00000
     53      -9.8883      2.00000
     54      -9.7754      2.00000
     55      -9.6949      2.00000
     56      -9.6486      2.00000
     57      -9.6124      2.00000
     58      -9.4111      2.00000
     59      -9.3594      2.00000
     60      -9.2618      2.00000
     61      -9.0919      2.00000
     62      -9.0686      2.00000
     63      -9.0052      2.00000
     64      -8.9190      2.00000
     65      -8.8327      2.00000
     66      -8.7435      2.00000
     67      -2.6406      2.00000
     68      -2.4949      2.00000
     69      -2.2585      2.00000
     70      -2.2380      2.00000
     71      -1.9786      2.00000
     72      -1.9728      2.00000
     73      -1.8366      2.00000
     74      -1.7220      2.00000
     75      -1.6954      2.00000
     76      -1.6295      2.00000
     77      -1.5381      2.00000
     78      -1.4425      2.00000
     79      -1.2984      2.00000
     80      -1.2961      2.00000
     81      -1.2218      2.00000
     82      -1.1812      2.00000
     83      -1.0945      2.00000
     84      -0.9418      2.00000
     85      -0.8702      2.00000
     86      -0.8353      2.00000
     87      -0.7842      2.00000
     88      -0.7190      2.00000
     89      -0.6680      2.00000
     90      -0.6414      2.00000
     91      -0.5245      2.00000
     92      -0.4905      2.00000
     93      -0.4606      2.00000
     94      -0.4366      2.00000
     95      -0.3476      2.00000
     96      -0.3326      2.00000
     97      -0.2308      2.00000
     98      -0.1867      2.00000
     99      -0.0981      2.00000
    100      -0.0308      2.00000
    101       0.0220      2.00000
    102       0.0523      2.00000
    103       0.0894      2.00000
    104       0.1261      2.00000
    105       0.2501      2.00000
    106       0.2622      2.00000
    107       0.2726      2.00000
    108       0.3419      2.00000
    109       0.4253      2.00000
    110       0.4594      2.00000
    111       0.5020      2.00000
    112       0.5195      2.00000
    113       0.6663      2.00000
    114       0.7116      2.00000
    115       0.7994      2.00000
    116       0.8753      2.00000
    117       1.0209      2.00000
    118       1.0925      2.00000
    119       1.2245      2.00000
    120       1.3047      2.00000
    121       2.2059      2.02182
    122       2.4793      1.77459
    123       2.5180      1.53843
    124       2.5950      0.92149
    125       2.5986      0.89188
    126       2.6293      0.64134
    127       2.6326      0.61517
    128       2.6495      0.48966
    129       2.6587      0.42557
    130       2.6625      0.40031
    131       2.6678      0.36625
    132       2.6778      0.30491
    133       2.6902      0.23581
    134       2.6951      0.21074
    135       2.6965      0.20383
    136       2.7061      0.15856
    137       2.7069      0.15482
    138       2.7094      0.14383
    139       2.7143      0.12348
    140       2.7171      0.11228
    141       2.7190      0.10488
    142       2.7230      0.09007
    143       2.7372      0.04351
    144       2.7434      0.02618
    145       2.7458      0.01974
    146       2.7557     -0.00333
    147       2.7607     -0.01354
    148       2.7620     -0.01605
    149       2.7673     -0.02550
    150       2.7689     -0.02799
    151       2.7710     -0.03141
    152       2.7723     -0.03335

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5920      2.00000
      2     -32.5904      2.00000
      3     -32.5257      2.00000
      4     -32.5166      2.00000
      5     -32.4838      2.00000
      6     -32.4554      2.00000
      7     -32.4516      2.00000
      8     -32.4398      2.00000
      9     -32.1875      2.00000
     10     -32.1835      2.00000
     11     -32.0489      2.00000
     12     -32.0450      2.00000
     13     -16.1194      2.00000
     14     -16.1144      2.00000
     15     -15.9190      2.00000
     16     -15.9115      2.00000
     17     -15.7447      2.00000
     18     -15.7439      2.00000
     19     -15.6338      2.00000
     20     -15.6297      2.00000
     21     -15.6207      2.00000
     22     -15.6169      2.00000
     23     -15.5376      2.00000
     24     -15.5320      2.00000
     25     -15.4831      2.00000
     26     -15.4818      2.00000
     27     -15.4721      2.00000
     28     -15.4704      2.00000
     29     -15.3928      2.00000
     30     -15.3882      2.00000
     31     -15.3517      2.00000
     32     -15.3263      2.00000
     33     -15.3131      2.00000
     34     -15.3120      2.00000
     35     -15.2783      2.00000
     36     -15.2733      2.00000
     37     -15.2279      2.00000
     38     -15.2231      2.00000
     39     -15.1362      2.00000
     40     -15.1355      2.00000
     41     -15.1094      2.00000
     42     -15.1086      2.00000
     43     -15.0279      2.00000
     44     -15.0198      2.00000
     45     -14.9385      2.00000
     46     -14.9347      2.00000
     47     -14.7731      2.00000
     48     -14.7727      2.00000
     49     -10.4879      2.00000
     50     -10.4778      2.00000
     51     -10.1964      2.00000
     52     -10.1947      2.00000
     53      -9.8091      2.00000
     54      -9.7981      2.00000
     55      -9.6914      2.00000
     56      -9.6839      2.00000
     57      -9.5166      2.00000
     58      -9.5104      2.00000
     59      -9.2937      2.00000
     60      -9.2875      2.00000
     61      -9.0839      2.00000
     62      -9.0778      2.00000
     63      -8.9768      2.00000
     64      -8.9697      2.00000
     65      -8.8355      2.00000
     66      -8.8284      2.00000
     67      -2.6247      2.00000
     68      -2.6084      2.00000
     69      -2.1401      2.00000
     70      -2.1322      2.00000
     71      -2.0576      2.00000
     72      -2.0474      2.00000
     73      -1.7919      2.00000
     74      -1.7835      2.00000
     75      -1.7161      2.00000
     76      -1.7069      2.00000
     77      -1.4883      2.00000
     78      -1.4785      2.00000
     79      -1.3411      2.00000
     80      -1.3380      2.00000
     81      -1.2741      2.00000
     82      -1.2659      2.00000
     83      -1.0030      2.00000
     84      -0.9881      2.00000
     85      -0.8966      2.00000
     86      -0.8865      2.00000
     87      -0.7761      2.00000
     88      -0.7662      2.00000
     89      -0.7062      2.00000
     90      -0.6986      2.00000
     91      -0.5300      2.00000
     92      -0.5207      2.00000
     93      -0.4383      2.00000
     94      -0.4290      2.00000
     95      -0.3044      2.00000
     96      -0.3005      2.00000
     97      -0.1529      2.00000
     98      -0.1442      2.00000
     99      -0.0608      2.00000
    100      -0.0503      2.00000
    101      -0.0096      2.00000
    102       0.0034      2.00000
    103       0.1091      2.00000
    104       0.1300      2.00000
    105       0.2158      2.00000
    106       0.2264      2.00000
    107       0.3696      2.00000
    108       0.3805      2.00000
    109       0.4670      2.00000
    110       0.4706      2.00000
    111       0.5529      2.00000
    112       0.5594      2.00000
    113       0.7158      2.00000
    114       0.7218      2.00000
    115       0.8486      2.00000
    116       0.8588      2.00000
    117       1.0680      2.00000
    118       1.0794      2.00000
    119       1.2625      2.00000
    120       1.2740      2.00000
    121       2.4194      1.99541
    122       2.4226      1.98805
    123       2.5594      1.22111
    124       2.5598      1.21734
    125       2.5942      0.92826
    126       2.5968      0.90676
    127       2.6468      0.50931
    128       2.6476      0.50343
    129       2.6571      0.43687
    130       2.6591      0.42322
    131       2.6685      0.36206
    132       2.6690      0.35839
    133       2.6940      0.21606
    134       2.6949      0.21182
    135       2.6987      0.19297
    136       2.7003      0.18528
    137       2.7024      0.17513
    138       2.7040      0.16780
    139       2.7155      0.11883
    140       2.7181      0.10826
    141       2.7294      0.06793
    142       2.7297      0.06691
    143       2.7351      0.04977
    144       2.7359      0.04729
    145       2.7553     -0.00246
    146       2.7576     -0.00734
    147       2.7619     -0.01590
    148       2.7633     -0.01842
    149       2.7658     -0.02284
    150       2.7673     -0.02539
    151       2.7735     -0.03511
    152       2.7747     -0.03681

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6081      2.00000
      2     -32.5743      2.00000
      3     -32.5258      2.00000
      4     -32.5166      2.00000
      5     -32.4844      2.00000
      6     -32.4711      2.00000
      7     -32.4433      2.00000
      8     -32.4317      2.00000
      9     -32.1873      2.00000
     10     -32.1833      2.00000
     11     -32.0638      2.00000
     12     -32.0300      2.00000
     13     -16.1856      2.00000
     14     -16.1032      2.00000
     15     -15.9420      2.00000
     16     -15.8535      2.00000
     17     -15.7722      2.00000
     18     -15.7414      2.00000
     19     -15.7360      2.00000
     20     -15.7199      2.00000
     21     -15.6127      2.00000
     22     -15.5935      2.00000
     23     -15.5707      2.00000
     24     -15.5448      2.00000
     25     -15.4673      2.00000
     26     -15.4640      2.00000
     27     -15.4329      2.00000
     28     -15.3941      2.00000
     29     -15.3844      2.00000
     30     -15.3664      2.00000
     31     -15.3522      2.00000
     32     -15.3303      2.00000
     33     -15.3281      2.00000
     34     -15.3076      2.00000
     35     -15.2809      2.00000
     36     -15.2516      2.00000
     37     -15.2149      2.00000
     38     -15.2029      2.00000
     39     -15.1767      2.00000
     40     -15.1551      2.00000
     41     -15.1382      2.00000
     42     -15.0740      2.00000
     43     -15.0717      2.00000
     44     -15.0195      2.00000
     45     -14.8709      2.00000
     46     -14.8560      2.00000
     47     -14.8136      2.00000
     48     -14.6756      2.00000
     49     -10.5887      2.00000
     50     -10.5123      2.00000
     51     -10.2200      2.00000
     52     -10.2102      2.00000
     53      -9.9394      2.00000
     54      -9.7668      2.00000
     55      -9.7162      2.00000
     56      -9.6254      2.00000
     57      -9.6150      2.00000
     58      -9.4287      2.00000
     59      -9.3294      2.00000
     60      -9.2979      2.00000
     61      -9.0772      2.00000
     62      -9.0524      2.00000
     63      -9.0300      2.00000
     64      -8.8981      2.00000
     65      -8.7875      2.00000
     66      -8.6975      2.00000
     67      -2.5991      2.00000
     68      -2.4399      2.00000
     69      -2.3232      2.00000
     70      -2.2787      2.00000
     71      -2.0258      2.00000
     72      -1.9246      2.00000
     73      -1.8193      2.00000
     74      -1.6656      2.00000
     75      -1.6515      2.00000
     76      -1.5803      2.00000
     77      -1.4949      2.00000
     78      -1.4593      2.00000
     79      -1.3287      2.00000
     80      -1.2586      2.00000
     81      -1.1653      2.00000
     82      -1.1129      2.00000
     83      -1.0665      2.00000
     84      -0.9427      2.00000
     85      -0.8872      2.00000
     86      -0.8355      2.00000
     87      -0.7852      2.00000
     88      -0.7484      2.00000
     89      -0.6623      2.00000
     90      -0.6437      2.00000
     91      -0.5265      2.00000
     92      -0.5115      2.00000
     93      -0.3712      2.00000
     94      -0.3455      2.00000
     95      -0.2812      2.00000
     96      -0.2624      2.00000
     97      -0.1919      2.00000
     98      -0.1686      2.00000
     99      -0.1388      2.00000
    100      -0.0788      2.00000
    101      -0.0759      2.00000
    102      -0.0265      2.00000
    103       0.0790      2.00000
    104       0.1746      2.00000
    105       0.2253      2.00000
    106       0.2812      2.00000
    107       0.2848      2.00000
    108       0.3271      2.00000
    109       0.3640      2.00000
    110       0.3970      2.00000
    111       0.4608      2.00000
    112       0.5284      2.00000
    113       0.5889      2.00000
    114       0.6355      2.00000
    115       0.7682      2.00000
    116       0.8478      2.00000
    117       0.9374      2.00000
    118       1.0567      2.00000
    119       1.2948      2.00000
    120       1.3352      2.00000
    121       2.0493      2.00099
    122       2.5207      1.51924
    123       2.5291      1.45860
    124       2.5586      1.22765
    125       2.5763      1.07976
    126       2.6279      0.65230
    127       2.6432      0.53539
    128       2.6547      0.45340
    129       2.6563      0.44229
    130       2.6603      0.41495
    131       2.6765      0.31265
    132       2.6795      0.29514
    133       2.6801      0.29165
    134       2.6943      0.21444
    135       2.6960      0.20635
    136       2.6999      0.18688
    137       2.7078      0.15080
    138       2.7095      0.14352
    139       2.7120      0.13300
    140       2.7154      0.11905
    141       2.7198      0.10209
    142       2.7243      0.08555
    143       2.7354      0.04887
    144       2.7464      0.01830
    145       2.7476      0.01519
    146       2.7542     -0.00025
    147       2.7607     -0.01363
    148       2.7674     -0.02555
    149       2.7710     -0.03142
    150       2.7752     -0.03751
    151       2.7764     -0.03916
    152       2.7816     -0.04572

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6032      2.00000
      2     -32.5793      2.00000
      3     -32.5257      2.00000
      4     -32.5166      2.00000
      5     -32.4841      2.00000
      6     -32.4662      2.00000
      7     -32.4443      2.00000
      8     -32.4361      2.00000
      9     -32.1874      2.00000
     10     -32.1834      2.00000
     11     -32.0590      2.00000
     12     -32.0349      2.00000
     13     -16.1644      2.00000
     14     -16.0924      2.00000
     15     -15.9437      2.00000
     16     -15.8766      2.00000
     17     -15.7651      2.00000
     18     -15.7322      2.00000
     19     -15.7103      2.00000
     20     -15.6896      2.00000
     21     -15.5788      2.00000
     22     -15.5717      2.00000
     23     -15.5562      2.00000
     24     -15.5519      2.00000
     25     -15.5207      2.00000
     26     -15.4753      2.00000
     27     -15.4680      2.00000
     28     -15.3982      2.00000
     29     -15.3925      2.00000
     30     -15.3592      2.00000
     31     -15.3517      2.00000
     32     -15.3429      2.00000
     33     -15.3244      2.00000
     34     -15.3062      2.00000
     35     -15.2609      2.00000
     36     -15.2492      2.00000
     37     -15.2174      2.00000
     38     -15.2141      2.00000
     39     -15.1671      2.00000
     40     -15.1531      2.00000
     41     -15.1271      2.00000
     42     -15.0865      2.00000
     43     -15.0805      2.00000
     44     -15.0082      2.00000
     45     -14.8928      2.00000
     46     -14.8897      2.00000
     47     -14.8054      2.00000
     48     -14.7159      2.00000
     49     -10.5420      2.00000
     50     -10.4898      2.00000
     51     -10.2055      2.00000
     52     -10.2035      2.00000
     53      -9.8956      2.00000
     54      -9.7879      2.00000
     55      -9.6947      2.00000
     56      -9.6492      2.00000
     57      -9.5943      2.00000
     58      -9.4295      2.00000
     59      -9.3174      2.00000
     60      -9.2765      2.00000
     61      -9.1070      2.00000
     62      -9.0587      2.00000
     63      -9.0088      2.00000
     64      -8.9154      2.00000
     65      -8.8324      2.00000
     66      -8.7478      2.00000
     67      -2.6384      2.00000
     68      -2.5022      2.00000
     69      -2.2465      2.00000
     70      -2.2409      2.00000
     71      -1.9920      2.00000
     72      -1.9625      2.00000
     73      -1.8523      2.00000
     74      -1.7311      2.00000
     75      -1.6976      2.00000
     76      -1.6209      2.00000
     77      -1.4804      2.00000
     78      -1.4054      2.00000
     79      -1.2851      2.00000
     80      -1.2727      2.00000
     81      -1.2524      2.00000
     82      -1.2020      2.00000
     83      -1.0931      2.00000
     84      -0.9856      2.00000
     85      -0.9072      2.00000
     86      -0.8678      2.00000
     87      -0.7833      2.00000
     88      -0.7722      2.00000
     89      -0.6888      2.00000
     90      -0.6706      2.00000
     91      -0.5685      2.00000
     92      -0.4701      2.00000
     93      -0.4274      2.00000
     94      -0.4184      2.00000
     95      -0.3140      2.00000
     96      -0.2588      2.00000
     97      -0.2216      2.00000
     98      -0.1433      2.00000
     99      -0.1334      2.00000
    100      -0.0067      2.00000
    101       0.0539      2.00000
    102       0.0719      2.00000
    103       0.1225      2.00000
    104       0.1890      2.00000
    105       0.2139      2.00000
    106       0.2621      2.00000
    107       0.2888      2.00000
    108       0.3270      2.00000
    109       0.3461      2.00000
    110       0.4455      2.00000
    111       0.4526      2.00000
    112       0.5070      2.00000
    113       0.6776      2.00000
    114       0.6960      2.00000
    115       0.7852      2.00000
    116       0.8920      2.00000
    117       1.0057      2.00000
    118       1.1078      2.00000
    119       1.2482      2.00000
    120       1.2994      2.00000
    121       2.2103      2.02328
    122       2.4911      1.71022
    123       2.5070      1.61270
    124       2.5913      0.95292
    125       2.5991      0.88771
    126       2.6226      0.69391
    127       2.6331      0.61117
    128       2.6540      0.45816
    129       2.6594      0.42137
    130       2.6632      0.39623
    131       2.6689      0.35956
    132       2.6813      0.28488
    133       2.6873      0.25114
    134       2.6914      0.22951
    135       2.6995      0.18898
    136       2.7058      0.15962
    137       2.7078      0.15101
    138       2.7093      0.14436
    139       2.7135      0.12659
    140       2.7164      0.11508
    141       2.7210      0.09730
    142       2.7291      0.06871
    143       2.7346      0.05139
    144       2.7412      0.03214
    145       2.7478      0.01483
    146       2.7524      0.00381
    147       2.7533      0.00180
    148       2.7576     -0.00731
    149       2.7614     -0.01493
    150       2.7749     -0.03704
    151       2.7767     -0.03957
    152       2.7781     -0.04132

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5920      2.00000
      2     -32.5904      2.00000
      3     -32.5257      2.00000
      4     -32.5166      2.00000
      5     -32.4838      2.00000
      6     -32.4554      2.00000
      7     -32.4516      2.00000
      8     -32.4398      2.00000
      9     -32.1875      2.00000
     10     -32.1835      2.00000
     11     -32.0489      2.00000
     12     -32.0450      2.00000
     13     -16.1193      2.00000
     14     -16.1142      2.00000
     15     -15.9196      2.00000
     16     -15.9122      2.00000
     17     -15.7414      2.00000
     18     -15.7409      2.00000
     19     -15.6332      2.00000
     20     -15.6295      2.00000
     21     -15.6186      2.00000
     22     -15.6145      2.00000
     23     -15.5398      2.00000
     24     -15.5346      2.00000
     25     -15.5043      2.00000
     26     -15.5015      2.00000
     27     -15.4582      2.00000
     28     -15.4576      2.00000
     29     -15.3972      2.00000
     30     -15.3936      2.00000
     31     -15.3514      2.00000
     32     -15.3248      2.00000
     33     -15.3121      2.00000
     34     -15.3112      2.00000
     35     -15.2783      2.00000
     36     -15.2727      2.00000
     37     -15.2131      2.00000
     38     -15.2093      2.00000
     39     -15.1366      2.00000
     40     -15.1359      2.00000
     41     -15.1130      2.00000
     42     -15.1119      2.00000
     43     -15.0291      2.00000
     44     -15.0212      2.00000
     45     -14.9400      2.00000
     46     -14.9363      2.00000
     47     -14.7738      2.00000
     48     -14.7734      2.00000
     49     -10.4877      2.00000
     50     -10.4777      2.00000
     51     -10.1961      2.00000
     52     -10.1941      2.00000
     53      -9.8089      2.00000
     54      -9.7986      2.00000
     55      -9.6922      2.00000
     56      -9.6850      2.00000
     57      -9.5189      2.00000
     58      -9.5134      2.00000
     59      -9.2882      2.00000
     60      -9.2821      2.00000
     61      -9.0851      2.00000
     62      -9.0783      2.00000
     63      -8.9768      2.00000
     64      -8.9700      2.00000
     65      -8.8368      2.00000
     66      -8.8297      2.00000
     67      -2.6267      2.00000
     68      -2.6107      2.00000
     69      -2.1446      2.00000
     70      -2.1368      2.00000
     71      -2.0504      2.00000
     72      -2.0414      2.00000
     73      -1.7944      2.00000
     74      -1.7852      2.00000
     75      -1.7335      2.00000
     76      -1.7232      2.00000
     77      -1.4444      2.00000
     78      -1.4355      2.00000
     79      -1.3146      2.00000
     80      -1.3022      2.00000
     81      -1.2871      2.00000
     82      -1.2758      2.00000
     83      -0.9864      2.00000
     84      -0.9808      2.00000
     85      -0.9272      2.00000
     86      -0.9224      2.00000
     87      -0.8403      2.00000
     88      -0.8282      2.00000
     89      -0.7039      2.00000
     90      -0.6925      2.00000
     91      -0.5495      2.00000
     92      -0.5386      2.00000
     93      -0.4480      2.00000
     94      -0.4413      2.00000
     95      -0.2899      2.00000
     96      -0.2874      2.00000
     97      -0.0911      2.00000
     98      -0.0765      2.00000
     99      -0.0646      2.00000
    100      -0.0601      2.00000
    101      -0.0082      2.00000
    102      -0.0046      2.00000
    103       0.1251      2.00000
    104       0.1425      2.00000
    105       0.2775      2.00000
    106       0.2819      2.00000
    107       0.3502      2.00000
    108       0.3526      2.00000
    109       0.4560      2.00000
    110       0.4681      2.00000
    111       0.5304      2.00000
    112       0.5336      2.00000
    113       0.6828      2.00000
    114       0.6891      2.00000
    115       0.8504      2.00000
    116       0.8617      2.00000
    117       1.0706      2.00000
    118       1.0821      2.00000
    119       1.2662      2.00000
    120       1.2774      2.00000
    121       2.4231      1.98665
    122       2.4265      1.97830
    123       2.5551      1.25591
    124       2.5559      1.24934
    125       2.5971      0.90408
    126       2.5996      0.88278
    127       2.6414      0.54896
    128       2.6418      0.54573
    129       2.6568      0.43894
    130       2.6581      0.43015
    131       2.6702      0.35140
    132       2.6709      0.34669
    133       2.6954      0.20929
    134       2.6963      0.20476
    135       2.6989      0.19172
    136       2.7004      0.18461
    137       2.7077      0.15124
    138       2.7087      0.14686
    139       2.7190      0.10511
    140       2.7197      0.10226
    141       2.7211      0.09695
    142       2.7232      0.08951
    143       2.7357      0.04801
    144       2.7359      0.04730
    145       2.7578     -0.00785
    146       2.7580     -0.00817
    147       2.7613     -0.01468
    148       2.7628     -0.01745
    149       2.7671     -0.02513
    150       2.7678     -0.02629
    151       2.7743     -0.03620
    152       2.7763     -0.03901


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.335 -18.229   0.033  -0.150   0.042  -0.022   0.092  -0.025
-18.229   9.373  -0.016   0.072  -0.020   0.013  -0.056   0.015
  0.033  -0.016  13.356   0.001   0.002  -6.367  -0.001  -0.001
 -0.150   0.072   0.001  13.350   0.002  -0.001  -6.350  -0.003
  0.042  -0.020   0.002   0.002  13.346  -0.001  -0.003  -6.353
 -0.022   0.013  -6.367  -0.001  -0.001  14.246   0.002   0.003
  0.092  -0.056  -0.001  -6.350  -0.003   0.002  14.230   0.003
 -0.025   0.015  -0.001  -0.003  -6.353   0.003   0.003  14.231
  0.002   0.000   0.016  -0.002   0.009  -0.007   0.000  -0.005
  0.001   0.000  -0.046   0.010  -0.002   0.021  -0.006   0.000
  0.000   0.000  -0.006  -0.057  -0.008   0.004   0.025   0.003
  0.001  -0.000  -0.002   0.014  -0.048   0.000  -0.006   0.021
 -0.004   0.001  -0.012  -0.001   0.012   0.007   0.000  -0.005
 -0.004  -0.000  -0.031   0.003  -0.018   0.015  -0.001   0.011
 -0.003  -0.000   0.087  -0.020   0.003  -0.045   0.012  -0.001
  0.002  -0.001   0.012   0.109   0.015  -0.007  -0.055  -0.007
 -0.002   0.001   0.003  -0.026   0.091  -0.001   0.013  -0.046
  0.008  -0.002   0.023   0.002  -0.022  -0.013  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.002  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001  -0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.002  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001   0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.978  -0.057   0.001  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.057   0.618  -0.007  -0.153   0.029   0.001   0.029  -0.004  -0.010  -0.011  -0.045   0.078  -0.031  -0.001  -0.005  -0.007
  0.001  -0.007   2.021  -0.003  -0.007  -0.010   0.002   0.004   0.013  -0.081   0.013  -0.036   0.021  -0.001  -0.006   0.002
 -0.010  -0.153  -0.003   2.004   0.003   0.002   0.001  -0.003  -0.035   0.002  -0.089  -0.007  -0.002  -0.004  -0.001  -0.005
  0.003   0.029  -0.007   0.003   2.020   0.004  -0.002  -0.009  -0.004  -0.036  -0.032  -0.086   0.031  -0.002  -0.004  -0.002
 -0.001   0.001  -0.010   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.021  -0.004   0.014  -0.005  -0.001   0.003  -0.001
 -0.006   0.029   0.002   0.001  -0.002  -0.000   0.004   0.001   0.013  -0.004   0.022   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.009  -0.001   0.001   0.006   0.000   0.014   0.011   0.024  -0.007   0.000   0.002   0.001
  0.007  -0.010   0.013  -0.035  -0.004  -0.005   0.013   0.000   0.375  -0.028   0.103   0.059   0.028   0.055  -0.004   0.018
  0.003  -0.011  -0.081   0.002  -0.036   0.021  -0.004   0.014  -0.028   0.355  -0.021   0.125   0.057  -0.005   0.053  -0.004
  0.012  -0.045   0.013  -0.089  -0.032  -0.004   0.022   0.011   0.103  -0.021   0.379   0.022   0.043   0.019  -0.004   0.051
 -0.005   0.078  -0.036  -0.007  -0.086   0.014   0.006   0.024   0.059   0.125   0.022   0.360   0.071   0.007   0.021   0.004
  0.001  -0.031   0.021  -0.002   0.031  -0.005   0.001  -0.007   0.028   0.057   0.043   0.071   0.481   0.005   0.011   0.005
  0.002  -0.001  -0.001  -0.004  -0.002  -0.001   0.002   0.000   0.055  -0.005   0.019   0.007   0.005   0.009  -0.001   0.003
  0.001  -0.005  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.004   0.053  -0.004   0.021   0.011  -0.001   0.008  -0.001
  0.001  -0.007   0.002  -0.005  -0.002  -0.001   0.003   0.001   0.018  -0.004   0.051   0.004   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.005   0.002   0.001   0.004   0.007   0.021   0.004   0.053   0.013   0.001   0.004   0.001
 -0.002  -0.004   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.012   0.020  -0.020   0.028  -0.063   0.010  -0.017   0.004  -0.154  -0.024  -0.149  -0.177  -0.283  -0.024  -0.005  -0.021
  0.033  -0.479  -0.001  -0.005   0.002   0.013  -0.040  -0.010  -0.375   0.048  -0.175  -0.068   0.033  -0.060   0.012  -0.026
 -0.007   0.165  -0.151  -0.031   0.077   0.019   0.013  -0.042   0.000  -0.388   0.039  -0.272  -0.236   0.002  -0.067   0.007
  0.000   0.117   0.020  -0.157  -0.026  -0.007   0.019   0.006   0.187   0.000  -0.127  -0.005  -0.009   0.028  -0.003  -0.019
  0.017  -0.249   0.079   0.057  -0.131  -0.042  -0.015   0.010  -0.053  -0.278  -0.031  -0.409  -0.272  -0.008  -0.046  -0.005
  0.002  -0.032   0.055  -0.003   0.080  -0.029  -0.000  -0.032   0.023  -0.244  -0.004  -0.268  -0.242   0.003  -0.042  -0.000
 -0.018  -0.014   0.124   0.035  -0.005  -0.030  -0.019  -0.001  -0.153   0.197  -0.129   0.022   0.419  -0.027   0.035  -0.019
  0.013  -0.008   0.039  -0.033   0.071  -0.017   0.019  -0.006   0.217   0.037   0.143   0.209   0.308   0.030   0.007   0.022
 -0.037   0.521   0.004  -0.005  -0.013  -0.015   0.044   0.014   0.422  -0.065   0.190   0.087  -0.031   0.068  -0.014   0.029
  0.008  -0.178   0.180   0.037  -0.093  -0.028  -0.015   0.047   0.030   0.450  -0.066   0.311   0.252  -0.000   0.077  -0.009
 -0.000  -0.101  -0.023   0.173   0.035   0.008  -0.023  -0.009  -0.234   0.011   0.189  -0.017   0.004  -0.034   0.004   0.026
 -0.019   0.279  -0.092  -0.061   0.147   0.046   0.016  -0.013   0.089   0.297  -0.030   0.482   0.298   0.011   0.050   0.000
 -0.002   0.047  -0.067   0.004  -0.096   0.033  -0.000   0.038  -0.016   0.296   0.006   0.313   0.255  -0.003   0.049   0.000
  0.018   0.019  -0.142  -0.041   0.001   0.036   0.021   0.002   0.199  -0.218   0.114  -0.001  -0.527   0.033  -0.039   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0441: real time      0.0443
    FORLOC:  cpu time      0.0021: real time      0.0022
    FORNL :  cpu time      0.7561: real time      0.7562
    STRESS:  cpu time      1.0825: real time      1.0829
    FORCOR:  cpu time      0.0206: real time      0.0206
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5924.21887  5955.76690-16093.86970     2.57668    -4.37982   110.36934
  Hartree 10699.59294 10704.89329 -8804.62181     1.26289    -2.41645    63.25037
  E(xc)   -1031.46604 -1031.58772 -1035.38003     0.00452    -0.01319     0.26824
  Local  -21583.23220-21615.59208 19956.36105    -3.79793     6.80712  -174.44540
  n-local  2085.44247  2085.90244  2097.30995     0.02429     0.09011    -0.72268
  augment  -549.69233  -547.66695  -545.46196     0.02457     0.03328    -0.13993
  Kinetic  3933.84388  3924.04423  3913.39293    -0.10358    -0.17651    -0.32004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.58176   -10.52925     1.44107    -0.00858    -0.05545    -1.74010
  in kB      -9.68231   -13.44640     1.84032    -0.01095    -0.07082    -2.22220
  external pressure =       -7.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.517E+02 -.608E+02 0.670E+03   0.494E+02 0.596E+02 -.663E+03   0.186E+01 0.204E+01 -.700E+01   0.149E-03 -.417E-01 -.176E-01
   -.862E+02 -.355E+02 -.661E+03   0.824E+02 0.370E+02 0.655E+03   0.376E+01 -.157E+01 0.631E+01   -.258E-02 -.136E-01 0.103E-01
   0.729E+02 -.237E+02 -.316E+02   -.698E+02 0.264E+02 0.296E+02   -.301E+01 -.261E+01 0.205E+01   0.409E-02 -.569E-01 -.206E-01
   -.519E+02 0.585E+02 0.665E+03   0.496E+02 -.574E+02 -.659E+03   0.186E+01 -.197E+01 -.681E+01   -.725E-02 0.459E-01 0.215E-01
   -.852E+02 0.337E+02 -.662E+03   0.815E+02 -.352E+02 0.656E+03   0.359E+01 0.144E+01 0.627E+01   -.485E-02 0.159E-01 -.135E-01
   0.756E+02 0.283E+02 -.293E+02   -.724E+02 -.308E+02 0.273E+02   -.311E+01 0.241E+01 0.217E+01   0.456E-02 0.132E-01 -.107E-01
   0.109E+02 -.196E+02 0.707E+03   -.107E+02 0.190E+02 -.699E+03   0.130E+00 0.291E+00 -.727E+01   -.118E-02 -.377E-01 -.551E-02
   0.248E+02 -.382E+01 -.642E+03   -.235E+02 0.322E+01 0.634E+03   -.139E+01 0.620E+00 0.767E+01   -.942E-02 -.274E-01 -.348E-01
   0.202E+02 -.619E+01 -.125E+02   -.199E+02 0.625E+01 0.105E+02   -.238E+00 -.111E+00 0.202E+01   -.136E-01 0.383E-01 0.676E-02
   0.109E+02 0.213E+02 0.708E+03   -.107E+02 -.206E+02 -.700E+03   0.882E-01 -.330E+00 -.724E+01   -.245E-02 -.581E-02 -.153E-01
   0.280E+02 0.337E+01 -.644E+03   -.266E+02 -.279E+01 0.637E+03   -.146E+01 -.442E+00 0.775E+01   0.335E-02 -.266E-01 -.372E-01
   0.232E+02 0.415E+01 -.160E+02   -.228E+02 -.426E+01 0.142E+02   -.445E+00 0.256E-01 0.172E+01   0.826E-02 0.558E-01 0.109E-01
   -.997E+00 -.551E+02 0.374E+03   0.944E+00 0.555E+02 -.374E+03   0.758E+00 -.663E+00 -.159E+00   0.675E-02 0.324E-01 -.381E-02
   0.102E+02 -.746E+02 -.366E+03   -.965E+01 0.741E+02 0.365E+03   -.618E+00 0.445E+00 0.317E+00   0.601E-02 0.363E-01 0.485E-02
   0.424E+01 -.196E+02 0.174E+02   -.472E+01 0.192E+02 -.172E+02   0.383E+00 0.442E+00 -.205E+00   0.812E-02 -.798E-02 -.409E-01
   0.147E+01 0.530E+02 0.376E+03   -.141E+01 -.535E+02 -.375E+03   0.624E+00 0.741E+00 -.255E+00   -.124E-01 0.168E-01 0.103E-02
   0.792E+01 0.715E+02 -.368E+03   -.741E+01 -.712E+02 0.367E+03   -.527E+00 -.197E+00 0.383E+00   -.781E-02 0.371E-01 0.314E-02
   0.581E+01 0.186E+02 0.163E+02   -.625E+01 -.182E+02 -.160E+02   0.282E+00 -.224E+00 -.289E+00   -.611E-02 -.469E-02 -.401E-01
   0.509E+02 0.227E+02 0.378E+03   -.518E+02 -.225E+02 -.378E+03   0.140E+01 0.433E+00 -.377E+00   -.240E-02 0.129E-01 0.695E-02
   0.795E+02 0.315E+02 -.379E+03   -.794E+02 -.310E+02 0.379E+03   -.221E-01 -.376E+00 0.318E-01   0.131E-01 0.475E-02 -.225E-02
   -.118E+02 0.299E+02 -.202E+01   0.121E+02 -.300E+02 0.207E+01   -.326E+00 0.508E-01 -.176E+00   0.203E-02 -.270E-02 -.850E-02
   0.509E+02 -.217E+02 0.379E+03   -.518E+02 0.216E+02 -.378E+03   0.137E+01 -.454E+00 -.360E+00   -.182E-01 -.200E-01 -.647E-02
   0.820E+02 -.334E+02 -.380E+03   -.817E+02 0.328E+02 0.380E+03   -.370E+00 0.443E+00 0.115E+00   -.173E-01 -.127E-01 0.521E-02
   -.875E+01 -.255E+02 0.178E+01   0.915E+01 0.256E+02 -.179E+01   -.440E+00 -.230E+00 -.667E-01   -.167E-01 -.525E-01 -.124E-01
   -.572E+02 -.427E+02 -.202E+02   0.564E+02 0.417E+02 0.202E+02   0.879E+00 0.103E+01 -.286E-03   0.243E-01 0.769E-02 0.376E-02
   -.220E+02 -.339E+02 0.327E+03   0.230E+02 0.348E+02 -.326E+03   -.173E+01 -.152E+01 -.167E+01   0.115E-01 -.491E-01 -.227E-02
   -.550E+02 -.713E+02 -.356E+03   0.549E+02 0.704E+02 0.356E+03   0.468E-01 0.871E+00 -.943E-02   -.261E-02 -.113E-01 0.156E-02
   -.564E+02 0.389E+02 -.233E+02   0.556E+02 -.380E+02 0.232E+02   0.791E+00 -.867E+00 0.506E-01   -.156E-02 0.246E-01 0.175E-01
   -.206E+02 0.350E+02 0.326E+03   0.216E+02 -.359E+02 -.326E+03   -.176E+01 0.153E+01 -.170E+01   -.241E-02 0.251E-01 -.720E-03
   -.542E+02 0.770E+02 -.357E+03   0.542E+02 -.759E+02 0.357E+03   0.274E-01 -.119E+01 0.962E-01   0.582E-02 -.183E-01 -.112E-02
 -----------------------------------------------------------------------------------------------
   -.235E+01 -.414E-01 -.317E+01   -.711E-14 -.711E-13 -.171E-12   0.240E+01 0.684E-01 0.336E+01   -.309E-01 -.221E-01 -.181E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.402577      0.816064      0.025229
      1.75333      4.55410      4.26830         0.025396     -0.083995      0.144772
      5.53102      3.25522      2.31816         0.077546     -0.023490      0.034498
      5.59290     10.85131      0.43811        -0.406618     -0.767150      0.143026
      5.46145     10.77506      4.29274        -0.097201     -0.020793      0.002290
      1.81943     12.08988      2.30521         0.048581     -0.136519      0.104316
      0.94817      0.63679      0.43811         0.339297     -0.383655      0.593847
      0.97897      0.58482      4.05350        -0.059986     -0.007314      0.102132
      6.49715      7.03393      2.29154         0.065719     -0.014752      0.043643
      4.66562     14.69641      0.43811         0.308555      0.365315      0.568057
      4.69493     14.75553      4.05783        -0.088105      0.113142      0.132829
      2.78931      8.31004      2.30952        -0.074595     -0.032187      0.005340
      1.06958      7.21918      0.43811         0.711095     -0.309695      0.188298
      1.20847      7.15251      4.18947        -0.048515      0.033105     -0.004477
      6.30638      0.49633      2.23461        -0.083543      0.033553     -0.006010
      4.78703      8.11402      0.43811         0.667980      0.337056      0.155298
      4.92209      8.15447      4.19822        -0.025696      0.118210      0.012362
      2.59330     14.82059      2.23947        -0.158988      0.134774     -0.049402
      2.71433     10.43072      0.43811         0.443434      0.663950     -0.040052
      2.76356     10.67563      4.39660         0.107513      0.116391     -0.056373
      4.68575     12.58569      2.32609         0.018663     -0.019539     -0.131499
      6.43178      4.90248      0.43811         0.424286     -0.660318     -0.037224
      6.52323      4.64236      4.39407        -0.099394     -0.103018      0.002565
      0.97039      2.75630      2.30691        -0.051870     -0.134264     -0.093170
      3.55744      5.34063      2.37655         0.029237      0.040448     -0.024800
      3.75909      2.19525      0.43811        -0.754640     -0.664892     -1.026596
      3.36695      1.86600      4.75879        -0.055385     -0.047851      0.102738
      7.27114      9.98658      2.38424        -0.037625      0.036261      0.003401
      0.04164     13.13795      0.43811        -0.773475      0.655021     -1.039342
     -0.35511     13.51977      4.78061        -0.049091     -0.053859      0.144303
 -----------------------------------------------------------------------------------
    total drift:                                0.012430      0.004957      0.010160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.90150867 eV

  energy  without entropy=     -189.50127407  energy(sigma->0) =     -189.76809714
 
 d Force = 0.1175271E-01[ 0.130E-03, 0.234E-01]  d Energy = 0.1176413E-01-0.114E-04
 d Force = 0.5607728E+00[ 0.300E+00, 0.821E+00]  d Ewald  = 0.5600878E+00 0.685E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0245: real time      0.0245


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.58176     -0.00858     -1.74010
     -0.00858    -10.52925     -0.05545
     -1.74010     -0.05545      1.44107
  FORCES: max atom, RMS     0.214200    0.109532
  FORCE total and by dimension    0.599929    0.158988
  Stress total and by dimension   13.284846   10.529251


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0182
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1952: real time      0.1955
     LOOP+:  cpu time     68.1248: real time     68.6305


--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0206
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.9045: real time      1.9061
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9753: real time      1.9776

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1216101E+00  (-0.1843836E+01)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7664028 magnetization 

 Broyden mixing:
  rms(total) = 0.23226E+00    rms(broyden)= 0.23221E+00
  rms(prec ) = 0.24329E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12569.44297158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08956461
  PAW double counting   =     19737.31304241   -19404.06348818
  entropy T*S    EENTRO =        -0.40744670
  eigenvalues    EBANDS =     -2252.30637103
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.77990384 eV

  energy without entropy =     -189.37245713  energy(sigma->0) =     -189.64408827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0317
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.7405: real time      2.7426
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8110: real time      2.8247

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.6728055E+00  (-0.4181074E+00)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.2650343 magnetization 

 Broyden mixing:
  rms(total) = 0.16869E+01    rms(broyden)= 0.16868E+01
  rms(prec ) = 0.23183E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0486
  0.0486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12569.53120069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08575672
  PAW double counting   =     19754.15265218   -19420.92041038
  entropy T*S    EENTRO =        -0.37437901
  eigenvalues    EBANDS =     -2252.90289475
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45270929 eV

  energy without entropy =     -190.07833028  energy(sigma->0) =     -190.32791628


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0297: real time      0.0302
    SETDIJ:  cpu time      0.0042: real time      0.0044
     EDDAV:  cpu time      3.1514: real time      3.1529
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2319: real time      3.2341

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.2778606E+00  (-0.4675124E+00)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.4646667 magnetization 

 Broyden mixing:
  rms(total) = 0.10527E+01    rms(broyden)= 0.10526E+01
  rms(prec ) = 0.14657E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0705
  0.1109  0.0301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12569.52275461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.09259057
  PAW double counting   =     19754.38464505   -19421.18867265
  entropy T*S    EENTRO =        -0.36632848
  eigenvalues    EBANDS =     -2252.61209520
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.17484869 eV

  energy without entropy =     -189.80852021  energy(sigma->0) =     -190.05273920


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1966: real time      3.2050
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2661: real time      3.2861

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.9331721E-02  (-0.3364536E+00)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4876875 magnetization 

 Broyden mixing:
  rms(total) = 0.12583E+01    rms(broyden)= 0.12581E+01
  rms(prec ) = 0.17324E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0928
  0.2196  0.0294  0.0294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12569.54769762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.09561499
  PAW double counting   =     19754.58339963   -19421.42152267
  entropy T*S    EENTRO =        -0.31334315
  eigenvalues    EBANDS =     -2252.59973478
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.16551697 eV

  energy without entropy =     -189.85217382  energy(sigma->0) =     -190.06106925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0310: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0586: real time      3.1000
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0442: real time      0.0444
    MIXING:  cpu time      0.0006: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1398: real time      3.1818

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.8520785E-01  (-0.3901649E+00)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.5845997 magnetization 

 Broyden mixing:
  rms(total) = 0.12799E+01    rms(broyden)= 0.12797E+01
  rms(prec ) = 0.17636E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1880
  0.6494  0.0396  0.0396  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12569.92855024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.10119519
  PAW double counting   =     19754.93625559   -19421.83844761
  entropy T*S    EENTRO =        -0.25654536
  eigenvalues    EBANDS =     -2252.30239903
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25072482 eV

  energy without entropy =     -189.99417946  energy(sigma->0) =     -190.16520970


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9746: real time      2.9837
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0454: real time      3.0649

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.8407194E-01  (-0.3113108E+00)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.8300129 magnetization 

 Broyden mixing:
  rms(total) = 0.10713E+01    rms(broyden)= 0.10711E+01
  rms(prec ) = 0.14163E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1821
  0.7574  0.0414  0.0414  0.0236  0.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12571.21691483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.12915629
  PAW double counting   =     19756.24936644   -19423.37903236
  entropy T*S    EENTRO =        -0.29939005
  eigenvalues    EBANDS =     -2250.68760502
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.16665288 eV

  energy without entropy =     -189.86726283  energy(sigma->0) =     -190.06685620


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0287
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0881: real time      3.0954
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1578: real time      3.1744

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.2041939E+00  (-0.1725093E+00)
 number of electron     252.0000016 magnetization 
 augmentation part      -29.0625562 magnetization 

 Broyden mixing:
  rms(total) = 0.35565E+00    rms(broyden)= 0.35527E+00
  rms(prec ) = 0.45875E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1681
  0.7589  0.0986  0.0411  0.0411  0.0236  0.0452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12571.75154019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.13595474
  PAW double counting   =     19756.47423201   -19423.66967560
  entropy T*S    EENTRO =        -0.33701970
  eigenvalues    EBANDS =     -2249.85217690
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96245901 eV

  energy without entropy =     -189.62543931  energy(sigma->0) =     -189.85011911


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0329
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8184: real time      2.8210
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8903: real time      2.9052

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.5086043E-03  (-0.5999052E-01)
 number of electron     252.0000015 magnetization 
 augmentation part      -29.0803803 magnetization 

 Broyden mixing:
  rms(total) = 0.33094E+00    rms(broyden)= 0.33077E+00
  rms(prec ) = 0.43036E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1809
  0.7416  0.3236  0.0236  0.0417  0.0417  0.0472  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12571.64194372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.12745510
  PAW double counting   =     19755.62931190   -19422.78123122
  entropy T*S    EENTRO =        -0.34640716
  eigenvalues    EBANDS =     -2249.98791915
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96296762 eV

  energy without entropy =     -189.61656046  energy(sigma->0) =     -189.84749856


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0329
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8226: real time      2.8345
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8942: real time      2.9178

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.1677537E-02  (-0.3335952E-01)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.9622545 magnetization 

 Broyden mixing:
  rms(total) = 0.36270E+00    rms(broyden)= 0.36260E+00
  rms(prec ) = 0.48585E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1645
  0.7183  0.3578  0.0418  0.0418  0.0493  0.0493  0.0236  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12569.51684186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.10501223
  PAW double counting   =     19752.91770206   -19419.94019972
  entropy T*S    EENTRO =        -0.34614294
  eigenvalues    EBANDS =     -2252.21858648
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96129008 eV

  energy without entropy =     -189.61514714  energy(sigma->0) =     -189.84590910


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1260: real time      3.1807
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1960: real time      3.2624

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.2190521E-01  (-0.9310916E-02)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.8654522 magnetization 

 Broyden mixing:
  rms(total) = 0.18939E+00    rms(broyden)= 0.18934E+00
  rms(prec ) = 0.25082E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1490
  0.7111  0.3500  0.0506  0.0506  0.0419  0.0419  0.0236  0.0355  0.0355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12569.25554923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.09990967
  PAW double counting   =     19752.39682451   -19419.39332996
  entropy T*S    EENTRO =        -0.39706380
  eigenvalues    EBANDS =     -2252.42794270
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93938487 eV

  energy without entropy =     -189.54232107  energy(sigma->0) =     -189.80703027


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0302
    SETDIJ:  cpu time      0.0041: real time      0.0045
     EDDAV:  cpu time      2.9405: real time      2.9423
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0115: real time      3.0235

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.2146885E-02  (-0.3621969E-02)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.9105736 magnetization 

 Broyden mixing:
  rms(total) = 0.16096E+00    rms(broyden)= 0.16094E+00
  rms(prec ) = 0.21188E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2038
  0.6036  0.6036  0.5488  0.0415  0.0415  0.0541  0.0477  0.0477  0.0236  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12569.27041071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.09911068
  PAW double counting   =     19752.27995137   -19419.26741860
  entropy T*S    EENTRO =        -0.37465492
  eigenvalues    EBANDS =     -2252.44158245
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93723799 eV

  energy without entropy =     -189.56258307  energy(sigma->0) =     -189.81235301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8769: real time      2.8784
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9475: real time      2.9611

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.2091087E-02  (-0.5865052E-02)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.8058773 magnetization 

 Broyden mixing:
  rms(total) = 0.20583E+00    rms(broyden)= 0.20579E+00
  rms(prec ) = 0.27070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2041
  0.6955  0.6955  0.5100  0.0668  0.0416  0.0416  0.0496  0.0496  0.0456  0.0236
  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.94166311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08936294
  PAW double counting   =     19750.74429983   -19417.65726226
  entropy T*S    EENTRO =        -0.40138743
  eigenvalues    EBANDS =     -2252.81044568
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93932907 eV

  energy without entropy =     -189.53794164  energy(sigma->0) =     -189.80553326


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0307: real time      0.0312
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      3.0111: real time      3.0124
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0430: real time      0.0432
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0914: real time      3.0934

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.7007335E-02  (-0.5014439E-02)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.8060203 magnetization 

 Broyden mixing:
  rms(total) = 0.99495E-01    rms(broyden)= 0.99456E-01
  rms(prec ) = 0.12753E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2339
  0.8242  0.8242  0.4348  0.3850  0.0415  0.0415  0.0615  0.0487  0.0487  0.0471
  0.0236  0.0258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.87501690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08663445
  PAW double counting   =     19750.22345733   -19417.11260770
  entropy T*S    EENTRO =        -0.39854282
  eigenvalues    EBANDS =     -2252.89401273
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93232174 eV

  energy without entropy =     -189.53377892  energy(sigma->0) =     -189.79947413


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0310: real time      0.0314
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.8973: real time      2.8981
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0431: real time      0.0434
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9778: real time      2.9793

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.3665839E-02  (-0.4452331E-02)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7827498 magnetization 

 Broyden mixing:
  rms(total) = 0.15390E+00    rms(broyden)= 0.15387E+00
  rms(prec ) = 0.20012E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2898
  1.1738  1.1738  0.5095  0.5095  0.0415  0.0415  0.0683  0.0545  0.0491  0.0491
  0.0472  0.0236  0.0258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.79549232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08377743
  PAW double counting   =     19749.33123722   -19416.19877576
  entropy T*S    EENTRO =        -0.40269889
  eigenvalues    EBANDS =     -2252.99180189
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93598758 eV

  energy without entropy =     -189.53328869  energy(sigma->0) =     -189.80175461


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0308: real time      0.0312
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.7541: real time      2.7555
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8355: real time      2.8373

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.3184960E-02  (-0.4536209E-02)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7501137 magnetization 

 Broyden mixing:
  rms(total) = 0.95531E-01    rms(broyden)= 0.95497E-01
  rms(prec ) = 0.12256E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2835
  1.2208  1.2208  0.5078  0.5078  0.1092  0.0717  0.0415  0.0415  0.0544  0.0487
  0.0487  0.0461  0.0236  0.0258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.62663693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07734646
  PAW double counting   =     19747.07409245   -19413.88858178
  entropy T*S    EENTRO =        -0.40574995
  eigenvalues    EBANDS =     -2253.20103951
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93280262 eV

  energy without entropy =     -189.52705266  energy(sigma->0) =     -189.79755263


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0316
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8054: real time      2.8066
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8760: real time      2.8886

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.7327825E-04  (-0.2031597E-02)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7489647 magnetization 

 Broyden mixing:
  rms(total) = 0.99989E-01    rms(broyden)= 0.99979E-01
  rms(prec ) = 0.12971E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3732
  1.6552  1.6552  0.6852  0.6852  0.4562  0.0718  0.0415  0.0415  0.0564  0.0564
  0.0488  0.0488  0.0465  0.0236  0.0258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.55673742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07681726
  PAW double counting   =     19746.67352819   -19413.48363369
  entropy T*S    EENTRO =        -0.40746387
  eigenvalues    EBANDS =     -2253.27300644
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93272934 eV

  energy without entropy =     -189.52526546  energy(sigma->0) =     -189.79690805


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8495: real time      2.8524
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9209: real time      2.9352

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1616760E-03  (-0.1307922E-02)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7377735 magnetization 

 Broyden mixing:
  rms(total) = 0.10067E+00    rms(broyden)= 0.10065E+00
  rms(prec ) = 0.13380E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4164
  1.8480  1.8480  0.7788  0.7788  0.4738  0.4738  0.0720  0.0415  0.0415  0.0563
  0.0563  0.0488  0.0488  0.0464  0.0236  0.0258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.48907691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07490275
  PAW double counting   =     19743.25086254   -19410.02410905
  entropy T*S    EENTRO =        -0.40766553
  eigenvalues    EBANDS =     -2253.37524811
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93256766 eV

  energy without entropy =     -189.52490214  energy(sigma->0) =     -189.79667915


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0310
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9350: real time      2.9369
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0068: real time      3.0197

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.2297353E-02  (-0.2648972E-02)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7428401 magnetization 

 Broyden mixing:
  rms(total) = 0.13003E+00    rms(broyden)= 0.13002E+00
  rms(prec ) = 0.17008E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4306
  2.2601  1.7909  0.8599  0.8599  0.5143  0.5143  0.0415  0.0415  0.0236  0.0258
  0.0721  0.0488  0.0488  0.0464  0.0555  0.0581  0.0581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.52337870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07660591
  PAW double counting   =     19741.73657927   -19408.51308081
  entropy T*S    EENTRO =        -0.40858456
  eigenvalues    EBANDS =     -2253.34077275
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93486502 eV

  energy without entropy =     -189.52628045  energy(sigma->0) =     -189.79867016


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0299
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8333: real time      2.8360
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9051: real time      2.9170

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.3309604E-02  (-0.2532044E-02)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7454080 magnetization 

 Broyden mixing:
  rms(total) = 0.76331E-01    rms(broyden)= 0.76313E-01
  rms(prec ) = 0.99776E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4989
  3.4222  1.4230  0.9515  0.9515  0.6147  0.6147  0.4853  0.0415  0.0415  0.0236
  0.0721  0.0258  0.0488  0.0488  0.0463  0.0561  0.0561  0.0567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.60201161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07738677
  PAW double counting   =     19740.04936385   -19406.82164573
  entropy T*S    EENTRO =        -0.40918413
  eigenvalues    EBANDS =     -2253.26323119
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93155541 eV

  energy without entropy =     -189.52237128  energy(sigma->0) =     -189.79516070


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0303: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7002: real time      2.7013
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7799: real time      2.7815

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.5374684E-03  (-0.7156553E-03)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7634999 magnetization 

 Broyden mixing:
  rms(total) = 0.40977E-01    rms(broyden)= 0.40965E-01
  rms(prec ) = 0.53699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5455
  4.1235  1.2847  1.0201  1.0201  0.6825  0.6825  0.5167  0.5167  0.0415  0.0415
  0.0236  0.0721  0.0258  0.0488  0.0488  0.0463  0.0561  0.0561  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.74327233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08067327
  PAW double counting   =     19737.73802225   -19404.51739651
  entropy T*S    EENTRO =        -0.40634841
  eigenvalues    EBANDS =     -2253.12046284
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93101794 eV

  energy without entropy =     -189.52466953  energy(sigma->0) =     -189.79556847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0321: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5069: real time      2.5077
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.5896: real time      2.5909

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1017256E-03  (-0.1891264E-03)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7731505 magnetization 

 Broyden mixing:
  rms(total) = 0.31822E-01    rms(broyden)= 0.31819E-01
  rms(prec ) = 0.41669E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5797
  4.3530  1.1665  1.1665  1.2077  0.7678  0.7678  0.5766  0.5766  0.4936  0.0415
  0.0415  0.0236  0.0721  0.0258  0.0488  0.0488  0.0463  0.0561  0.0561  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.84535226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08262267
  PAW double counting   =     19736.43795050   -19403.22196314
  entropy T*S    EENTRO =        -0.40413093
  eigenvalues    EBANDS =     -2253.01780969
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93091622 eV

  energy without entropy =     -189.52678529  energy(sigma->0) =     -189.79620591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0286
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0822: real time      2.0840
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1532: real time      2.1634

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.1253591E-03  (-0.7101892E-04)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7776755 magnetization 

 Broyden mixing:
  rms(total) = 0.20442E-01    rms(broyden)= 0.20438E-01
  rms(prec ) = 0.26623E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6221
  4.4443  1.4802  1.4802  1.1149  0.8587  0.8587  0.6409  0.6409  0.5143  0.5143
  0.0415  0.0415  0.0236  0.0721  0.0258  0.0488  0.0488  0.0463  0.0561  0.0561
  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.89944963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08349040
  PAW double counting   =     19735.97124353   -19402.76145471
  entropy T*S    EENTRO =        -0.40411303
  eigenvalues    EBANDS =     -2252.95827405
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93079086 eV

  energy without entropy =     -189.52667783  energy(sigma->0) =     -189.79608652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8328: real time      1.8336
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0432: real time      0.0434
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9023: real time      1.9152

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3241224E-04  (-0.5248730E-04)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7793656 magnetization 

 Broyden mixing:
  rms(total) = 0.16262E-01    rms(broyden)= 0.16259E-01
  rms(prec ) = 0.21745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6389
  4.4784  1.6282  1.6282  1.1034  0.8878  0.8878  0.6912  0.6912  0.5332  0.5332
  0.4751  0.0415  0.0415  0.0236  0.0721  0.0258  0.0488  0.0488  0.0463  0.0561
  0.0561  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.93499729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08357317
  PAW double counting   =     19735.90554280   -19402.70181140
  entropy T*S    EENTRO =        -0.40499235
  eigenvalues    EBANDS =     -2252.91584002
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93075845 eV

  energy without entropy =     -189.52576610  energy(sigma->0) =     -189.79576100


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0315
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6948: real time      1.6970
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7647: real time      1.7788

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.2733832E-04  (-0.1589471E-04)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7814981 magnetization 

 Broyden mixing:
  rms(total) = 0.11141E-01    rms(broyden)= 0.11139E-01
  rms(prec ) = 0.14787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6721
  4.4664  1.8880  1.8880  1.1331  0.9718  0.9718  0.7575  0.7575  0.5810  0.5810
  0.4869  0.4581  0.0415  0.0415  0.0236  0.0721  0.0258  0.0488  0.0488  0.0463
  0.0561  0.0561  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.93926539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08336149
  PAW double counting   =     19735.91117504   -19402.70939799
  entropy T*S    EENTRO =        -0.40428195
  eigenvalues    EBANDS =     -2252.91008893
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93073111 eV

  energy without entropy =     -189.52644915  energy(sigma->0) =     -189.79597046


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0336
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6590: real time      1.6607
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7312: real time      1.7451

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1053770E-04  (-0.8935489E-05)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7822827 magnetization 

 Broyden mixing:
  rms(total) = 0.78274E-02    rms(broyden)= 0.78264E-02
  rms(prec ) = 0.10418E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7165
  4.2913  2.3216  2.3216  1.1772  1.0693  1.0693  0.8145  0.8145  0.6572  0.6572
  0.5330  0.5330  0.4198  0.0415  0.0415  0.0236  0.0721  0.0258  0.0488  0.0488
  0.0463  0.0561  0.0561  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.93451762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08292906
  PAW double counting   =     19735.97511991   -19402.77496183
  entropy T*S    EENTRO =        -0.40416147
  eigenvalues    EBANDS =     -2252.91289525
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93072057 eV

  energy without entropy =     -189.52655910  energy(sigma->0) =     -189.79600008


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0314
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      1.6236: real time      1.6281
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6490: real time      1.6649

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.5575777E-05  (-0.5537734E-05)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.7822827 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4244.13512458
  -Hartree energ DENC   =    -12568.93650857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08251591
  PAW double counting   =     19736.12614866   -19402.92886768
  entropy T*S    EENTRO =        -0.40427541
  eigenvalues    EBANDS =     -2252.90749453
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.93071499 eV

  energy without entropy =     -189.52643958  energy(sigma->0) =     -189.79595652


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8574       2 -81.8535       3 -81.8038       4 -81.8589       5 -81.8604
       6 -81.7992       7 -81.7583       8 -81.7752       9 -81.8515      10 -81.7592
      11 -81.7724      12 -81.8579      13 -88.3297      14 -88.4142      15 -89.8167
      16 -88.3259      17 -88.4143      18 -89.8183      19 -88.4607      20 -88.4957
      21 -89.5422      22 -88.4537      23 -88.4953      24 -89.5395      25 -89.0631
      26 -88.9246      27 -88.8544      28 -89.0569      29 -88.9289      30 -88.8516
 
 
 
 E-fermi :   2.5868     XC(G=0):  -6.7529     alpha+bet : -7.7536

 Fermi energy:         2.5868241179

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6088      2.00000
      2     -32.5750      2.00000
      3     -32.5239      2.00000
      4     -32.5198      2.00000
      5     -32.4832      2.00000
      6     -32.4753      2.00000
      7     -32.4533      2.00000
      8     -32.4378      2.00000
      9     -32.1835      2.00000
     10     -32.1775      2.00000
     11     -32.0656      2.00000
     12     -32.0300      2.00000
     13     -16.1778      2.00000
     14     -16.0963      2.00000
     15     -15.9420      2.00000
     16     -15.8573      2.00000
     17     -15.7723      2.00000
     18     -15.7510      2.00000
     19     -15.7318      2.00000
     20     -15.7249      2.00000
     21     -15.6096      2.00000
     22     -15.5886      2.00000
     23     -15.5628      2.00000
     24     -15.5236      2.00000
     25     -15.4704      2.00000
     26     -15.4634      2.00000
     27     -15.4523      2.00000
     28     -15.4364      2.00000
     29     -15.3909      2.00000
     30     -15.3551      2.00000
     31     -15.3401      2.00000
     32     -15.3287      2.00000
     33     -15.3236      2.00000
     34     -15.3077      2.00000
     35     -15.2679      2.00000
     36     -15.2584      2.00000
     37     -15.2351      2.00000
     38     -15.1913      2.00000
     39     -15.1855      2.00000
     40     -15.1724      2.00000
     41     -15.1594      2.00000
     42     -15.0735      2.00000
     43     -15.0713      2.00000
     44     -15.0176      2.00000
     45     -14.8703      2.00000
     46     -14.8545      2.00000
     47     -14.8096      2.00000
     48     -14.6768      2.00000
     49     -10.6114      2.00000
     50     -10.4934      2.00000
     51     -10.2231      2.00000
     52     -10.2142      2.00000
     53      -9.9176      2.00000
     54      -9.7671      2.00000
     55      -9.7135      2.00000
     56      -9.6411      2.00000
     57      -9.6265      2.00000
     58      -9.3976      2.00000
     59      -9.3957      2.00000
     60      -9.2866      2.00000
     61      -9.0877      2.00000
     62      -9.0349      2.00000
     63      -9.0299      2.00000
     64      -8.9114      2.00000
     65      -8.7873      2.00000
     66      -8.6931      2.00000
     67      -2.5862      2.00000
     68      -2.4359      2.00000
     69      -2.3269      2.00000
     70      -2.2707      2.00000
     71      -1.9966      2.00000
     72      -1.9516      2.00000
     73      -1.8111      2.00000
     74      -1.6872      2.00000
     75      -1.6510      2.00000
     76      -1.6387      2.00000
     77      -1.4995      2.00000
     78      -1.4715      2.00000
     79      -1.2464      2.00000
     80      -1.2322      2.00000
     81      -1.1932      2.00000
     82      -1.1159      2.00000
     83      -1.0554      2.00000
     84      -0.9197      2.00000
     85      -0.8834      2.00000
     86      -0.8335      2.00000
     87      -0.7598      2.00000
     88      -0.6778      2.00000
     89      -0.6552      2.00000
     90      -0.5947      2.00000
     91      -0.5398      2.00000
     92      -0.5129      2.00000
     93      -0.4629      2.00000
     94      -0.4211      2.00000
     95      -0.3390      2.00000
     96      -0.2507      2.00000
     97      -0.2155      2.00000
     98      -0.2018      2.00000
     99      -0.1622      2.00000
    100      -0.0819      2.00000
    101      -0.0314      2.00000
    102       0.0041      2.00000
    103       0.0740      2.00000
    104       0.0855      2.00000
    105       0.2459      2.00000
    106       0.2709      2.00000
    107       0.2755      2.00000
    108       0.2930      2.00000
    109       0.3820      2.00000
    110       0.4376      2.00000
    111       0.4740      2.00000
    112       0.5643      2.00000
    113       0.5862      2.00000
    114       0.6099      2.00000
    115       0.7230      2.00000
    116       0.8197      2.00000
    117       0.9889      2.00000
    118       1.0347      2.00000
    119       1.2831      2.00000
    120       1.3493      2.00000
    121       2.0499      2.00098
    122       2.5099      1.60087
    123       2.5443      1.35075
    124       2.5603      1.22195
    125       2.5823      1.03834
    126       2.6306      0.63889
    127       2.6399      0.56775
    128       2.6477      0.51061
    129       2.6557      0.45354
    130       2.6622      0.40926
    131       2.6734      0.33808
    132       2.6842      0.27458
    133       2.6857      0.26608
    134       2.6881      0.25301
    135       2.6997      0.19313
    136       2.7032      0.17641
    137       2.7070      0.15910
    138       2.7075      0.15684
    139       2.7162      0.12027
    140       2.7221      0.09734
    141       2.7236      0.09167
    142       2.7314      0.06466
    143       2.7327      0.06052
    144       2.7476      0.01793
    145       2.7507      0.01022
    146       2.7523      0.00662
    147       2.7626     -0.01508
    148       2.7632     -0.01618
    149       2.7648     -0.01926
    150       2.7720     -0.03128
    151       2.7750     -0.03575
    152       2.7761     -0.03728

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6039      2.00000
      2     -32.5800      2.00000
      3     -32.5239      2.00000
      4     -32.5199      2.00000
      5     -32.4816      2.00000
      6     -32.4716      2.00000
      7     -32.4536      2.00000
      8     -32.4430      2.00000
      9     -32.1837      2.00000
     10     -32.1777      2.00000
     11     -32.0610      2.00000
     12     -32.0347      2.00000
     13     -16.1567      2.00000
     14     -16.0850      2.00000
     15     -15.9448      2.00000
     16     -15.8800      2.00000
     17     -15.7644      2.00000
     18     -15.7244      2.00000
     19     -15.7206      2.00000
     20     -15.6945      2.00000
     21     -15.5796      2.00000
     22     -15.5761      2.00000
     23     -15.5563      2.00000
     24     -15.5454      2.00000
     25     -15.4959      2.00000
     26     -15.4665      2.00000
     27     -15.4605      2.00000
     28     -15.4445      2.00000
     29     -15.4084      2.00000
     30     -15.3554      2.00000
     31     -15.3386      2.00000
     32     -15.3357      2.00000
     33     -15.3276      2.00000
     34     -15.3133      2.00000
     35     -15.2708      2.00000
     36     -15.2479      2.00000
     37     -15.2405      2.00000
     38     -15.2149      2.00000
     39     -15.1648      2.00000
     40     -15.1620      2.00000
     41     -15.1344      2.00000
     42     -15.0896      2.00000
     43     -15.0780      2.00000
     44     -15.0071      2.00000
     45     -14.8934      2.00000
     46     -14.8889      2.00000
     47     -14.8026      2.00000
     48     -14.7169      2.00000
     49     -10.5548      2.00000
     50     -10.4791      2.00000
     51     -10.2149      2.00000
     52     -10.2057      2.00000
     53      -9.8827      2.00000
     54      -9.7705      2.00000
     55      -9.6977      2.00000
     56      -9.6493      2.00000
     57      -9.6218      2.00000
     58      -9.4170      2.00000
     59      -9.3605      2.00000
     60      -9.2648      2.00000
     61      -9.0964      2.00000
     62      -9.0724      2.00000
     63      -9.0073      2.00000
     64      -8.9233      2.00000
     65      -8.8333      2.00000
     66      -8.7439      2.00000
     67      -2.6269      2.00000
     68      -2.4910      2.00000
     69      -2.2574      2.00000
     70      -2.2323      2.00000
     71      -1.9791      2.00000
     72      -1.9726      2.00000
     73      -1.8355      2.00000
     74      -1.7316      2.00000
     75      -1.7005      2.00000
     76      -1.6276      2.00000
     77      -1.5268      2.00000
     78      -1.4397      2.00000
     79      -1.2970      2.00000
     80      -1.2906      2.00000
     81      -1.2171      2.00000
     82      -1.1776      2.00000
     83      -1.0941      2.00000
     84      -0.9466      2.00000
     85      -0.8726      2.00000
     86      -0.8312      2.00000
     87      -0.7910      2.00000
     88      -0.7266      2.00000
     89      -0.6797      2.00000
     90      -0.6447      2.00000
     91      -0.5316      2.00000
     92      -0.4969      2.00000
     93      -0.4653      2.00000
     94      -0.4439      2.00000
     95      -0.3558      2.00000
     96      -0.3324      2.00000
     97      -0.2308      2.00000
     98      -0.1849      2.00000
     99      -0.0960      2.00000
    100      -0.0424      2.00000
    101       0.0200      2.00000
    102       0.0496      2.00000
    103       0.0869      2.00000
    104       0.1214      2.00000
    105       0.2431      2.00000
    106       0.2521      2.00000
    107       0.2651      2.00000
    108       0.3408      2.00000
    109       0.4253      2.00000
    110       0.4555      2.00000
    111       0.4937      2.00000
    112       0.5166      2.00000
    113       0.6568      2.00000
    114       0.7031      2.00000
    115       0.8031      2.00000
    116       0.8713      2.00000
    117       1.0065      2.00000
    118       1.0957      2.00000
    119       1.2189      2.00000
    120       1.2983      2.00000
    121       2.2145      2.02435
    122       2.4815      1.76886
    123       2.5197      1.53394
    124       2.5968      0.91581
    125       2.5997      0.89140
    126       2.6309      0.63686
    127       2.6337      0.61545
    128       2.6500      0.49388
    129       2.6596      0.42728
    130       2.6630      0.40436
    131       2.6698      0.36037
    132       2.6795      0.30109
    133       2.6907      0.23897
    134       2.6961      0.21118
    135       2.6968      0.20739
    136       2.7068      0.16028
    137       2.7076      0.15648
    138       2.7104      0.14438
    139       2.7152      0.12430
    140       2.7179      0.11334
    141       2.7194      0.10755
    142       2.7239      0.09070
    143       2.7377      0.04514
    144       2.7444      0.02620
    145       2.7464      0.02099
    146       2.7563     -0.00250
    147       2.7614     -0.01291
    148       2.7626     -0.01518
    149       2.7681     -0.02492
    150       2.7693     -0.02692
    151       2.7716     -0.03067
    152       2.7728     -0.03242

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5929      2.00000
      2     -32.5909      2.00000
      3     -32.5239      2.00000
      4     -32.5198      2.00000
      5     -32.4808      2.00000
      6     -32.4634      2.00000
      7     -32.4560      2.00000
      8     -32.4496      2.00000
      9     -32.1837      2.00000
     10     -32.1777      2.00000
     11     -32.0536      2.00000
     12     -32.0421      2.00000
     13     -16.1097      2.00000
     14     -16.1086      2.00000
     15     -15.9196      2.00000
     16     -15.9171      2.00000
     17     -15.7400      2.00000
     18     -15.7395      2.00000
     19     -15.6357      2.00000
     20     -15.6336      2.00000
     21     -15.6196      2.00000
     22     -15.6173      2.00000
     23     -15.5389      2.00000
     24     -15.5347      2.00000
     25     -15.4867      2.00000
     26     -15.4850      2.00000
     27     -15.4741      2.00000
     28     -15.4715      2.00000
     29     -15.3905      2.00000
     30     -15.3897      2.00000
     31     -15.3507      2.00000
     32     -15.3338      2.00000
     33     -15.3184      2.00000
     34     -15.3160      2.00000
     35     -15.2833      2.00000
     36     -15.2807      2.00000
     37     -15.2319      2.00000
     38     -15.2256      2.00000
     39     -15.1376      2.00000
     40     -15.1373      2.00000
     41     -15.1105      2.00000
     42     -15.1076      2.00000
     43     -15.0260      2.00000
     44     -15.0231      2.00000
     45     -14.9416      2.00000
     46     -14.9382      2.00000
     47     -14.7746      2.00000
     48     -14.7716      2.00000
     49     -10.4836      2.00000
     50     -10.4814      2.00000
     51     -10.2034      2.00000
     52     -10.1995      2.00000
     53      -9.8006      2.00000
     54      -9.7948      2.00000
     55      -9.6910      2.00000
     56      -9.6868      2.00000
     57      -9.5290      2.00000
     58      -9.5154      2.00000
     59      -9.2944      2.00000
     60      -9.2915      2.00000
     61      -9.0862      2.00000
     62      -9.0825      2.00000
     63      -8.9763      2.00000
     64      -8.9720      2.00000
     65      -8.8393      2.00000
     66      -8.8314      2.00000
     67      -2.6076      2.00000
     68      -2.6049      2.00000
     69      -2.1413      2.00000
     70      -2.1353      2.00000
     71      -2.0528      2.00000
     72      -2.0474      2.00000
     73      -1.7930      2.00000
     74      -1.7910      2.00000
     75      -1.7071      2.00000
     76      -1.7039      2.00000
     77      -1.4848      2.00000
     78      -1.4773      2.00000
     79      -1.3379      2.00000
     80      -1.3313      2.00000
     81      -1.2682      2.00000
     82      -1.2615      2.00000
     83      -1.0052      2.00000
     84      -1.0005      2.00000
     85      -0.9009      2.00000
     86      -0.8890      2.00000
     87      -0.7781      2.00000
     88      -0.7688      2.00000
     89      -0.7116      2.00000
     90      -0.7033      2.00000
     91      -0.5355      2.00000
     92      -0.5284      2.00000
     93      -0.4377      2.00000
     94      -0.4354      2.00000
     95      -0.3091      2.00000
     96      -0.3047      2.00000
     97      -0.1565      2.00000
     98      -0.1518      2.00000
     99      -0.0586      2.00000
    100      -0.0523      2.00000
    101      -0.0115      2.00000
    102      -0.0041      2.00000
    103       0.1044      2.00000
    104       0.1144      2.00000
    105       0.2109      2.00000
    106       0.2163      2.00000
    107       0.3631      2.00000
    108       0.3687      2.00000
    109       0.4673      2.00000
    110       0.4690      2.00000
    111       0.5560      2.00000
    112       0.5607      2.00000
    113       0.7131      2.00000
    114       0.7181      2.00000
    115       0.8417      2.00000
    116       0.8524      2.00000
    117       1.0625      2.00000
    118       1.0763      2.00000
    119       1.2613      2.00000
    120       1.2649      2.00000
    121       2.4227      1.99036
    122       2.4255      1.98339
    123       2.5611      1.21590
    124       2.5617      1.21058
    125       2.5964      0.91934
    126       2.5983      0.90302
    127       2.6483      0.50611
    128       2.6487      0.50307
    129       2.6583      0.43600
    130       2.6595      0.42766
    131       2.6701      0.35855
    132       2.6713      0.35104
    133       2.6945      0.21934
    134       2.6956      0.21371
    135       2.7000      0.19183
    136       2.7003      0.19017
    137       2.7034      0.17541
    138       2.7045      0.17063
    139       2.7159      0.12124
    140       2.7181      0.11276
    141       2.7300      0.06936
    142       2.7308      0.06689
    143       2.7363      0.04920
    144       2.7370      0.04718
    145       2.7567     -0.00334
    146       2.7584     -0.00688
    147       2.7622     -0.01442
    148       2.7633     -0.01644
    149       2.7670     -0.02313
    150       2.7677     -0.02427
    151       2.7740     -0.03427
    152       2.7751     -0.03579

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6087      2.00000
      2     -32.5750      2.00000
      3     -32.5239      2.00000
      4     -32.5198      2.00000
      5     -32.4831      2.00000
      6     -32.4752      2.00000
      7     -32.4533      2.00000
      8     -32.4379      2.00000
      9     -32.1835      2.00000
     10     -32.1775      2.00000
     11     -32.0655      2.00000
     12     -32.0300      2.00000
     13     -16.1779      2.00000
     14     -16.0960      2.00000
     15     -15.9424      2.00000
     16     -15.8575      2.00000
     17     -15.7715      2.00000
     18     -15.7442      2.00000
     19     -15.7324      2.00000
     20     -15.7168      2.00000
     21     -15.6161      2.00000
     22     -15.5941      2.00000
     23     -15.5735      2.00000
     24     -15.5485      2.00000
     25     -15.4668      2.00000
     26     -15.4659      2.00000
     27     -15.4370      2.00000
     28     -15.3927      2.00000
     29     -15.3881      2.00000
     30     -15.3673      2.00000
     31     -15.3503      2.00000
     32     -15.3351      2.00000
     33     -15.3301      2.00000
     34     -15.3114      2.00000
     35     -15.2838      2.00000
     36     -15.2608      2.00000
     37     -15.2187      2.00000
     38     -15.2072      2.00000
     39     -15.1784      2.00000
     40     -15.1581      2.00000
     41     -15.1414      2.00000
     42     -15.0734      2.00000
     43     -15.0713      2.00000
     44     -15.0220      2.00000
     45     -14.8720      2.00000
     46     -14.8568      2.00000
     47     -14.8140      2.00000
     48     -14.6769      2.00000
     49     -10.5884      2.00000
     50     -10.5125      2.00000
     51     -10.2267      2.00000
     52     -10.2147      2.00000
     53      -9.9347      2.00000
     54      -9.7633      2.00000
     55      -9.7208      2.00000
     56      -9.6318      2.00000
     57      -9.6156      2.00000
     58      -9.4294      2.00000
     59      -9.3319      2.00000
     60      -9.3046      2.00000
     61      -9.0796      2.00000
     62      -9.0583      2.00000
     63      -9.0320      2.00000
     64      -8.9048      2.00000
     65      -8.7863      2.00000
     66      -8.6961      2.00000
     67      -2.5833      2.00000
     68      -2.4408      2.00000
     69      -2.3209      2.00000
     70      -2.2705      2.00000
     71      -2.0203      2.00000
     72      -1.9331      2.00000
     73      -1.8192      2.00000
     74      -1.6754      2.00000
     75      -1.6559      2.00000
     76      -1.5752      2.00000
     77      -1.4888      2.00000
     78      -1.4583      2.00000
     79      -1.3216      2.00000
     80      -1.2563      2.00000
     81      -1.1610      2.00000
     82      -1.1109      2.00000
     83      -1.0629      2.00000
     84      -0.9456      2.00000
     85      -0.8932      2.00000
     86      -0.8323      2.00000
     87      -0.8025      2.00000
     88      -0.7561      2.00000
     89      -0.6619      2.00000
     90      -0.6480      2.00000
     91      -0.5356      2.00000
     92      -0.5098      2.00000
     93      -0.3707      2.00000
     94      -0.3485      2.00000
     95      -0.2867      2.00000
     96      -0.2582      2.00000
     97      -0.2065      2.00000
     98      -0.1745      2.00000
     99      -0.1382      2.00000
    100      -0.0838      2.00000
    101      -0.0739      2.00000
    102      -0.0307      2.00000
    103       0.0748      2.00000
    104       0.1609      2.00000
    105       0.2194      2.00000
    106       0.2752      2.00000
    107       0.2792      2.00000
    108       0.3263      2.00000
    109       0.3662      2.00000
    110       0.3888      2.00000
    111       0.4581      2.00000
    112       0.5252      2.00000
    113       0.5943      2.00000
    114       0.6254      2.00000
    115       0.7587      2.00000
    116       0.8434      2.00000
    117       0.9195      2.00000
    118       1.0559      2.00000
    119       1.2917      2.00000
    120       1.3291      2.00000
    121       2.0601      2.00125
    122       2.5240      1.50381
    123       2.5305      1.45622
    124       2.5601      1.22409
    125       2.5789      1.06742
    126       2.6290      0.65153
    127       2.6438      0.53864
    128       2.6552      0.45687
    129       2.6560      0.45188
    130       2.6615      0.41392
    131       2.6775      0.31304
    132       2.6802      0.29740
    133       2.6808      0.29382
    134       2.6946      0.21872
    135       2.6971      0.20590
    136       2.7016      0.18401
    137       2.7090      0.15020
    138       2.7099      0.14656
    139       2.7134      0.13173
    140       2.7166      0.11858
    141       2.7209      0.10176
    142       2.7245      0.08847
    143       2.7356      0.05138
    144       2.7454      0.02361
    145       2.7480      0.01704
    146       2.7542      0.00230
    147       2.7613     -0.01260
    148       2.7686     -0.02589
    149       2.7719     -0.03111
    150       2.7755     -0.03641
    151       2.7757     -0.03677
    152       2.7821     -0.04503

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6038      2.00000
      2     -32.5800      2.00000
      3     -32.5239      2.00000
      4     -32.5198      2.00000
      5     -32.4816      2.00000
      6     -32.4716      2.00000
      7     -32.4536      2.00000
      8     -32.4429      2.00000
      9     -32.1836      2.00000
     10     -32.1777      2.00000
     11     -32.0610      2.00000
     12     -32.0346      2.00000
     13     -16.1567      2.00000
     14     -16.0846      2.00000
     15     -15.9453      2.00000
     16     -15.8803      2.00000
     17     -15.7617      2.00000
     18     -15.7282      2.00000
     19     -15.7140      2.00000
     20     -15.6878      2.00000
     21     -15.5820      2.00000
     22     -15.5735      2.00000
     23     -15.5587      2.00000
     24     -15.5544      2.00000
     25     -15.5205      2.00000
     26     -15.4777      2.00000
     27     -15.4717      2.00000
     28     -15.3972      2.00000
     29     -15.3942      2.00000
     30     -15.3573      2.00000
     31     -15.3522      2.00000
     32     -15.3427      2.00000
     33     -15.3322      2.00000
     34     -15.3131      2.00000
     35     -15.2696      2.00000
     36     -15.2525      2.00000
     37     -15.2211      2.00000
     38     -15.2181      2.00000
     39     -15.1690      2.00000
     40     -15.1551      2.00000
     41     -15.1299      2.00000
     42     -15.0863      2.00000
     43     -15.0798      2.00000
     44     -15.0101      2.00000
     45     -14.8943      2.00000
     46     -14.8916      2.00000
     47     -14.8056      2.00000
     48     -14.7168      2.00000
     49     -10.5414      2.00000
     50     -10.4901      2.00000
     51     -10.2126      2.00000
     52     -10.2081      2.00000
     53      -9.8901      2.00000
     54      -9.7838      2.00000
     55      -9.6986      2.00000
     56      -9.6502      2.00000
     57      -9.6011      2.00000
     58      -9.4328      2.00000
     59      -9.3218      2.00000
     60      -9.2792      2.00000
     61      -9.1117      2.00000
     62      -9.0622      2.00000
     63      -9.0107      2.00000
     64      -8.9198      2.00000
     65      -8.8331      2.00000
     66      -8.7481      2.00000
     67      -2.6248      2.00000
     68      -2.4983      2.00000
     69      -2.2448      2.00000
     70      -2.2357      2.00000
     71      -1.9861      2.00000
     72      -1.9677      2.00000
     73      -1.8522      2.00000
     74      -1.7406      2.00000
     75      -1.7024      2.00000
     76      -1.6132      2.00000
     77      -1.4752      2.00000
     78      -1.4033      2.00000
     79      -1.2815      2.00000
     80      -1.2727      2.00000
     81      -1.2456      2.00000
     82      -1.1980      2.00000
     83      -1.0922      2.00000
     84      -0.9895      2.00000
     85      -0.9104      2.00000
     86      -0.8688      2.00000
     87      -0.7840      2.00000
     88      -0.7773      2.00000
     89      -0.6952      2.00000
     90      -0.6803      2.00000
     91      -0.5774      2.00000
     92      -0.4797      2.00000
     93      -0.4269      2.00000
     94      -0.4240      2.00000
     95      -0.3173      2.00000
     96      -0.2573      2.00000
     97      -0.2251      2.00000
     98      -0.1478      2.00000
     99      -0.1302      2.00000
    100      -0.0209      2.00000
    101       0.0465      2.00000
    102       0.0680      2.00000
    103       0.1211      2.00000
    104       0.1853      2.00000
    105       0.2070      2.00000
    106       0.2539      2.00000
    107       0.2838      2.00000
    108       0.3275      2.00000
    109       0.3463      2.00000
    110       0.4374      2.00000
    111       0.4479      2.00000
    112       0.5080      2.00000
    113       0.6686      2.00000
    114       0.6830      2.00000
    115       0.7900      2.00000
    116       0.8875      2.00000
    117       0.9912      2.00000
    118       1.1104      2.00000
    119       1.2432      2.00000
    120       1.2931      2.00000
    121       2.2189      2.02590
    122       2.4933      1.70384
    123       2.5087      1.60879
    124       2.5930      0.94804
    125       2.6004      0.88508
    126       2.6241      0.69030
    127       2.6341      0.61185
    128       2.6547      0.46062
    129       2.6596      0.42727
    130       2.6649      0.39190
    131       2.6696      0.36183
    132       2.6827      0.28281
    133       2.6883      0.25177
    134       2.6929      0.22714
    135       2.7002      0.19104
    136       2.7070      0.15911
    137       2.7081      0.15442
    138       2.7105      0.14400
    139       2.7143      0.12802
    140       2.7174      0.11543
    141       2.7220      0.09757
    142       2.7293      0.07161
    143       2.7345      0.05489
    144       2.7422      0.03232
    145       2.7483      0.01607
    146       2.7529      0.00510
    147       2.7537      0.00336
    148       2.7584     -0.00676
    149       2.7625     -0.01487
    150       2.7755     -0.03637
    151       2.7767     -0.03813
    152       2.7784     -0.04037

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5929      2.00000
      2     -32.5908      2.00000
      3     -32.5238      2.00000
      4     -32.5198      2.00000
      5     -32.4807      2.00000
      6     -32.4633      2.00000
      7     -32.4560      2.00000
      8     -32.4496      2.00000
      9     -32.1837      2.00000
     10     -32.1777      2.00000
     11     -32.0536      2.00000
     12     -32.0421      2.00000
     13     -16.1095      2.00000
     14     -16.1083      2.00000
     15     -15.9201      2.00000
     16     -15.9178      2.00000
     17     -15.7367      2.00000
     18     -15.7363      2.00000
     19     -15.6348      2.00000
     20     -15.6324      2.00000
     21     -15.6181      2.00000
     22     -15.6162      2.00000
     23     -15.5412      2.00000
     24     -15.5371      2.00000
     25     -15.5062      2.00000
     26     -15.5042      2.00000
     27     -15.4608      2.00000
     28     -15.4593      2.00000
     29     -15.3961      2.00000
     30     -15.3950      2.00000
     31     -15.3504      2.00000
     32     -15.3327      2.00000
     33     -15.3169      2.00000
     34     -15.3151      2.00000
     35     -15.2828      2.00000
     36     -15.2802      2.00000
     37     -15.2174      2.00000
     38     -15.2118      2.00000
     39     -15.1379      2.00000
     40     -15.1373      2.00000
     41     -15.1140      2.00000
     42     -15.1115      2.00000
     43     -15.0274      2.00000
     44     -15.0244      2.00000
     45     -14.9430      2.00000
     46     -14.9397      2.00000
     47     -14.7753      2.00000
     48     -14.7723      2.00000
     49     -10.4834      2.00000
     50     -10.4813      2.00000
     51     -10.2031      2.00000
     52     -10.1990      2.00000
     53      -9.8006      2.00000
     54      -9.7954      2.00000
     55      -9.6921      2.00000
     56      -9.6876      2.00000
     57      -9.5308      2.00000
     58      -9.5179      2.00000
     59      -9.2895      2.00000
     60      -9.2864      2.00000
     61      -9.0874      2.00000
     62      -9.0830      2.00000
     63      -8.9763      2.00000
     64      -8.9724      2.00000
     65      -8.8405      2.00000
     66      -8.8327      2.00000
     67      -2.6100      2.00000
     68      -2.6069      2.00000
     69      -2.1460      2.00000
     70      -2.1401      2.00000
     71      -2.0458      2.00000
     72      -2.0400      2.00000
     73      -1.7937      2.00000
     74      -1.7922      2.00000
     75      -1.7269      2.00000
     76      -1.7208      2.00000
     77      -1.4423      2.00000
     78      -1.4311      2.00000
     79      -1.3095      2.00000
     80      -1.3060      2.00000
     81      -1.2761      2.00000
     82      -1.2719      2.00000
     83      -0.9896      2.00000
     84      -0.9876      2.00000
     85      -0.9295      2.00000
     86      -0.9270      2.00000
     87      -0.8405      2.00000
     88      -0.8329      2.00000
     89      -0.7069      2.00000
     90      -0.7026      2.00000
     91      -0.5600      2.00000
     92      -0.5483      2.00000
     93      -0.4520      2.00000
     94      -0.4420      2.00000
     95      -0.2903      2.00000
     96      -0.2873      2.00000
     97      -0.0917      2.00000
     98      -0.0795      2.00000
     99      -0.0685      2.00000
    100      -0.0639      2.00000
    101      -0.0118      2.00000
    102      -0.0058      2.00000
    103       0.1202      2.00000
    104       0.1224      2.00000
    105       0.2641      2.00000
    106       0.2724      2.00000
    107       0.3465      2.00000
    108       0.3528      2.00000
    109       0.4532      2.00000
    110       0.4577      2.00000
    111       0.5356      2.00000
    112       0.5373      2.00000
    113       0.6803      2.00000
    114       0.6857      2.00000
    115       0.8420      2.00000
    116       0.8535      2.00000
    117       1.0664      2.00000
    118       1.0790      2.00000
    119       1.2657      2.00000
    120       1.2689      2.00000
    121       2.4264      1.98109
    122       2.4295      1.97312
    123       2.5570      1.24940
    124       2.5575      1.24555
    125       2.5993      0.89478
    126       2.6011      0.87963
    127       2.6420      0.55229
    128       2.6426      0.54796
    129       2.6584      0.43538
    130       2.6594      0.42851
    131       2.6723      0.34486
    132       2.6725      0.34341
    133       2.6960      0.21133
    134       2.6970      0.20629
    135       2.7001      0.19114
    136       2.7014      0.18494
    137       2.7085      0.15231
    138       2.7095      0.14804
    139       2.7198      0.10587
    140       2.7205      0.10318
    141       2.7213      0.10014
    142       2.7226      0.09552
    143       2.7367      0.04824
    144       2.7371      0.04699
    145       2.7583     -0.00671
    146       2.7590     -0.00796
    147       2.7618     -0.01357
    148       2.7630     -0.01591
    149       2.7673     -0.02360
    150       2.7679     -0.02459
    151       2.7753     -0.03619
    152       2.7780     -0.03990


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.337 -18.230   0.035  -0.149   0.043  -0.022   0.091  -0.025
-18.230   9.374  -0.017   0.071  -0.020   0.013  -0.055   0.016
  0.035  -0.017  13.357   0.001   0.002  -6.367  -0.001  -0.001
 -0.149   0.071   0.001  13.351   0.002  -0.001  -6.351  -0.003
  0.043  -0.020   0.002   0.002  13.348  -0.001  -0.003  -6.354
 -0.022   0.013  -6.367  -0.001  -0.001  14.247   0.002   0.003
  0.091  -0.055  -0.001  -6.351  -0.003   0.002  14.231   0.003
 -0.025   0.016  -0.001  -0.003  -6.354   0.003   0.003  14.231
  0.002   0.000   0.016  -0.002   0.009  -0.007   0.000  -0.006
  0.001   0.000  -0.045   0.010  -0.002   0.021  -0.006   0.000
  0.000   0.000  -0.006  -0.057  -0.008   0.004   0.025   0.003
  0.001  -0.000  -0.002   0.014  -0.047   0.000  -0.006   0.021
 -0.004   0.001  -0.012  -0.001   0.012   0.007   0.000  -0.005
 -0.004  -0.000  -0.031   0.003  -0.018   0.015  -0.001   0.011
 -0.003  -0.000   0.086  -0.020   0.003  -0.044   0.012  -0.001
  0.002  -0.001   0.013   0.108   0.016  -0.008  -0.054  -0.007
 -0.002   0.001   0.003  -0.026   0.090  -0.001   0.013  -0.046
  0.008  -0.002   0.024   0.002  -0.022  -0.014  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.002  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001  -0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001   0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.979  -0.055   0.001  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.055   0.616  -0.006  -0.153   0.029   0.001   0.029  -0.004  -0.010  -0.012  -0.046   0.077  -0.031  -0.001  -0.005  -0.008
  0.001  -0.006   2.021  -0.003  -0.007  -0.010   0.002   0.004   0.014  -0.081   0.012  -0.036   0.021  -0.001  -0.006   0.002
 -0.010  -0.153  -0.003   2.004   0.003   0.002   0.001  -0.003  -0.034   0.003  -0.089  -0.007  -0.002  -0.004  -0.001  -0.005
  0.003   0.029  -0.007   0.003   2.020   0.004  -0.002  -0.009  -0.003  -0.036  -0.032  -0.085   0.031  -0.002  -0.004  -0.002
 -0.001   0.001  -0.010   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.021  -0.004   0.014  -0.005  -0.001   0.003  -0.001
 -0.006   0.029   0.002   0.001  -0.002  -0.000   0.004   0.001   0.013  -0.004   0.022   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.009  -0.001   0.001   0.006   0.000   0.014   0.011   0.024  -0.007  -0.000   0.002   0.001
  0.007  -0.010   0.014  -0.034  -0.003  -0.005   0.013   0.000   0.374  -0.028   0.103   0.058   0.028   0.055  -0.005   0.018
  0.003  -0.012  -0.081   0.003  -0.036   0.021  -0.004   0.014  -0.028   0.353  -0.022   0.124   0.057  -0.005   0.053  -0.004
  0.012  -0.046   0.012  -0.089  -0.032  -0.004   0.022   0.011   0.103  -0.022   0.377   0.021   0.044   0.019  -0.004   0.050
 -0.005   0.077  -0.036  -0.007  -0.085   0.014   0.006   0.024   0.058   0.124   0.021   0.359   0.071   0.007   0.021   0.004
  0.001  -0.031   0.021  -0.002   0.031  -0.005   0.001  -0.007   0.028   0.057   0.044   0.071   0.480   0.005   0.011   0.005
  0.002  -0.001  -0.001  -0.004  -0.002  -0.001   0.002  -0.000   0.055  -0.005   0.019   0.007   0.005   0.009  -0.001   0.003
  0.001  -0.005  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.005   0.053  -0.004   0.021   0.011  -0.001   0.008  -0.001
  0.001  -0.008   0.002  -0.005  -0.002  -0.001   0.003   0.001   0.018  -0.004   0.050   0.004   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.005   0.002   0.001   0.004   0.007   0.021   0.004   0.052   0.013   0.001   0.004   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.012   0.021  -0.020   0.028  -0.063   0.010  -0.017   0.004  -0.153  -0.023  -0.148  -0.176  -0.282  -0.023  -0.005  -0.021
  0.033  -0.476  -0.001  -0.004   0.002   0.014  -0.039  -0.009  -0.374   0.051  -0.173  -0.064   0.034  -0.059   0.012  -0.026
 -0.007   0.164  -0.151  -0.030   0.076   0.020   0.012  -0.041   0.001  -0.381   0.039  -0.268  -0.235   0.002  -0.066   0.007
 -0.000   0.120   0.020  -0.158  -0.026  -0.008   0.020   0.005   0.187  -0.002  -0.124  -0.007  -0.010   0.028  -0.004  -0.018
  0.017  -0.248   0.079   0.057  -0.132  -0.042  -0.015   0.010  -0.053  -0.274  -0.029  -0.404  -0.270  -0.008  -0.045  -0.004
  0.002  -0.031   0.055  -0.003   0.080  -0.029  -0.000  -0.032   0.025  -0.243  -0.005  -0.265  -0.242   0.004  -0.042  -0.000
 -0.018  -0.016   0.123   0.036  -0.005  -0.030  -0.020  -0.001  -0.155   0.198  -0.129   0.023   0.422  -0.028   0.035  -0.019
  0.012  -0.009   0.039  -0.033   0.070  -0.017   0.019  -0.006   0.216   0.036   0.142   0.208   0.307   0.029   0.007   0.022
 -0.037   0.518   0.004  -0.006  -0.013  -0.015   0.044   0.014   0.420  -0.068   0.188   0.083  -0.033   0.068  -0.014   0.028
  0.008  -0.178   0.181   0.037  -0.093  -0.029  -0.015   0.047   0.030   0.444  -0.066   0.307   0.251  -0.000   0.075  -0.009
  0.000  -0.104  -0.023   0.174   0.035   0.008  -0.023  -0.008  -0.233   0.014   0.185  -0.014   0.005  -0.034   0.005   0.026
 -0.019   0.277  -0.091  -0.062   0.147   0.046   0.015  -0.014   0.089   0.293  -0.031   0.476   0.297   0.011   0.049  -0.000
 -0.003   0.046  -0.067   0.004  -0.097   0.033  -0.000   0.037  -0.017   0.295   0.006   0.310   0.254  -0.003   0.048   0.000
  0.018   0.021  -0.141  -0.041   0.001   0.036   0.021   0.002   0.202  -0.218   0.114  -0.002  -0.528   0.033  -0.039   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0446: real time      0.0447
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7589: real time      0.7594
    STRESS:  cpu time      1.0826: real time      1.0835
    FORCOR:  cpu time      0.0205: real time      0.0206
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5886.95777  5906.82522-16037.96341    -0.48290    -2.69343   123.98485
  Hartree 10662.76963 10659.61532 -8753.49423    -0.26540    -1.58481    69.66996
  E(xc)   -1031.43870 -1031.58854 -1035.37417     0.00106    -0.00839     0.31270
  Local  -21509.07740-21521.06852 19849.53961     0.75989     4.27120  -194.56965
  n-local  2085.34528  2085.88982  2097.32263     0.01312     0.09021    -0.90951
  augment  -549.54272  -547.45158  -545.23243     0.00627     0.01871    -0.16497
  Kinetic  3933.82210  3923.65936  3912.86349     0.00302    -0.19377     0.11766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.45339   -10.40827     1.37215     0.03505    -0.10028    -1.55897
  in kB      -9.51836   -13.29191     1.75231     0.04476    -0.12806    -1.99089
  external pressure =       -7.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.528E+02 -.627E+02 0.668E+03   0.506E+02 0.614E+02 -.661E+03   0.188E+01 0.210E+01 -.693E+01   -.884E-02 -.185E-01 0.833E-02
   -.877E+02 -.413E+02 -.659E+03   0.839E+02 0.427E+02 0.653E+03   0.378E+01 -.134E+01 0.625E+01   -.575E-02 0.990E-02 -.195E-01
   0.756E+02 -.257E+02 -.299E+02   -.725E+02 0.283E+02 0.279E+02   -.306E+01 -.263E+01 0.211E+01   0.845E-02 -.151E-01 -.213E-01
   -.524E+02 0.611E+02 0.665E+03   0.501E+02 -.598E+02 -.658E+03   0.186E+01 -.203E+01 -.679E+01   -.324E-02 0.317E-03 0.514E-02
   -.870E+02 0.405E+02 -.661E+03   0.832E+02 -.418E+02 0.655E+03   0.370E+01 0.124E+01 0.625E+01   -.858E-02 -.111E-01 -.238E-01
   0.779E+02 0.253E+02 -.267E+02   -.748E+02 -.280E+02 0.246E+02   -.315E+01 0.265E+01 0.220E+01   0.355E-02 0.906E-02 -.217E-01
   0.123E+02 -.191E+02 0.706E+03   -.120E+02 0.184E+02 -.698E+03   -.442E-01 0.286E+00 -.717E+01   -.666E-02 -.108E-01 -.850E-02
   0.267E+02 -.327E+01 -.639E+03   -.253E+02 0.268E+01 0.632E+03   -.147E+01 0.581E+00 0.744E+01   -.518E-02 -.109E-01 -.473E-01
   0.222E+02 -.594E+01 -.134E+02   -.219E+02 0.606E+01 0.114E+02   -.315E+00 -.118E+00 0.208E+01   -.501E-02 -.224E-02 -.713E-02
   0.116E+02 0.208E+02 0.705E+03   -.113E+02 -.201E+02 -.697E+03   -.143E-01 -.320E+00 -.712E+01   -.341E-02 0.293E-01 0.367E-02
   0.273E+02 0.365E+01 -.640E+03   -.260E+02 -.311E+01 0.632E+03   -.138E+01 -.484E+00 0.752E+01   -.668E-02 0.180E-01 -.297E-01
   0.209E+02 0.682E+01 -.200E+02   -.205E+02 -.693E+01 0.183E+02   -.324E+00 0.562E-01 0.167E+01   -.928E-02 -.108E-02 -.784E-02
   -.179E+01 -.547E+02 0.375E+03   0.174E+01 0.550E+02 -.374E+03   0.776E+00 -.654E+00 -.232E+00   -.480E-02 0.210E-01 0.275E-01
   0.935E+01 -.727E+02 -.366E+03   -.882E+01 0.724E+02 0.366E+03   -.546E+00 0.300E+00 0.366E+00   -.454E-02 0.305E-01 -.309E-01
   0.355E+01 -.186E+02 0.159E+02   -.404E+01 0.183E+02 -.156E+02   0.449E+00 0.388E+00 -.190E+00   0.713E-02 0.996E-02 -.278E-01
   0.253E+01 0.534E+02 0.374E+03   -.244E+01 -.538E+02 -.374E+03   0.554E+00 0.761E+00 -.199E+00   -.654E-02 -.196E-01 0.264E-01
   0.754E+01 0.720E+02 -.365E+03   -.705E+01 -.717E+02 0.365E+03   -.539E+00 -.158E+00 0.407E+00   -.797E-02 -.346E-01 -.316E-01
   0.459E+01 0.190E+02 0.159E+02   -.503E+01 -.186E+02 -.156E+02   0.395E+00 -.300E+00 -.217E+00   -.102E-01 0.638E-03 -.307E-01
   0.502E+02 0.246E+02 0.379E+03   -.512E+02 -.243E+02 -.378E+03   0.142E+01 0.354E+00 -.454E+00   -.165E-01 -.739E-02 0.201E-01
   0.806E+02 0.345E+02 -.380E+03   -.804E+02 -.340E+02 0.380E+03   -.830E-01 -.436E+00 0.146E+00   -.286E-01 -.635E-02 -.214E-01
   -.124E+02 0.272E+02 0.260E+00   0.127E+02 -.274E+02 -.223E+00   -.352E+00 0.209E+00 -.109E+00   -.202E-01 0.278E-01 -.127E-01
   0.509E+02 -.228E+02 0.379E+03   -.518E+02 0.226E+02 -.378E+03   0.140E+01 -.424E+00 -.432E+00   -.155E-01 0.226E-02 0.178E-01
   0.825E+02 -.359E+02 -.380E+03   -.822E+02 0.353E+02 0.380E+03   -.327E+00 0.406E+00 0.123E+00   -.261E-01 0.427E-02 -.183E-01
   -.102E+02 -.266E+02 0.298E+01   0.106E+02 0.268E+02 -.302E+01   -.376E+00 -.201E+00 0.585E-01   -.212E-01 -.349E-01 -.310E-01
   -.559E+02 -.437E+02 -.223E+02   0.550E+02 0.427E+02 0.223E+02   0.768E+00 0.991E+00 0.376E-01   0.340E-01 0.244E-01 -.697E-02
   -.216E+02 -.343E+02 0.326E+03   0.226E+02 0.351E+02 -.325E+03   -.174E+01 -.153E+01 -.168E+01   0.467E-02 -.219E-01 0.370E-02
   -.564E+02 -.738E+02 -.355E+03   0.563E+02 0.728E+02 0.355E+03   0.625E-01 0.990E+00 0.478E-01   0.189E-01 -.113E-01 -.441E-02
   -.545E+02 0.407E+02 -.253E+02   0.537E+02 -.397E+02 0.253E+02   0.725E+00 -.911E+00 0.100E+00   0.372E-01 -.251E-01 -.115E-01
   -.204E+02 0.345E+02 0.325E+03   0.214E+02 -.354E+02 -.325E+03   -.178E+01 0.153E+01 -.170E+01   0.209E-01 0.325E-01 0.315E-02
   -.555E+02 0.768E+02 -.356E+03   0.554E+02 -.757E+02 0.356E+03   0.153E-02 -.115E+01 0.100E+00   0.497E-02 0.107E-01 -.386E-02
 -----------------------------------------------------------------------------------------------
   -.218E+01 -.136E+00 -.335E+01   0.000E+00 0.156E-12 0.114E-12   0.227E+01 0.141E+00 0.366E+01   -.852E-01 -.233E-03 -.302E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.372180      0.809760      0.052729
      1.75376      4.53515      4.27404         0.000453     -0.013712      0.076837
      5.53648      3.25445      2.31001         0.053843     -0.005757      0.047030
      5.59290     10.85131      0.43811        -0.385191     -0.786139      0.122621
      5.45374     10.79768      4.29383        -0.021160     -0.079001     -0.007458
      1.82464     12.08291      2.29856         0.008756     -0.034139      0.066592
      0.94817      0.63679      0.43811         0.261487     -0.395855      0.582330
      0.95794      0.58413      4.07187        -0.088731     -0.022699      0.011392
      6.50120      7.03417      2.28536        -0.010330      0.003873      0.069266
      4.66562     14.69641      0.43811         0.257102      0.366532      0.594874
      4.66983     14.75489      4.07115        -0.060021      0.071816      0.045564
      2.77718      8.31221      2.31361         0.029535     -0.046630     -0.003197
      1.06958      7.21918      0.43811         0.719472     -0.300813      0.161527
      1.19716      7.14509      4.18577        -0.016739     -0.012858      0.005592
      6.29033      0.49605      2.24265        -0.033889      0.008525      0.008803
      4.78703      8.11402      0.43811         0.642932      0.349144      0.166978
      4.92720      8.17132      4.18156        -0.063403      0.122435      0.040638
      2.57354     14.82961      2.24211        -0.055673      0.052795     -0.004733
      2.71433     10.43072      0.43811         0.449137      0.629048     -0.079603
      2.76486     10.69667      4.39685         0.079613      0.076892      0.009397
      4.68428     12.58231      2.31723        -0.000389      0.088795     -0.085643
      6.43178      4.90248      0.43811         0.439620     -0.649052     -0.073167
      6.52056      4.62452      4.40076        -0.063523     -0.116819      0.008303
      0.96489      2.74734      2.29754        -0.015250     -0.096554     -0.011851
      3.56395      5.33970      2.37889        -0.035869      0.009767     -0.003506
      3.75909      2.19525      0.43811        -0.759065     -0.664475     -1.033230
      3.34181      1.84447      4.78502        -0.053380      0.005423      0.121849
      7.27543      9.99743      2.38602        -0.055644      0.014571      0.015402
      0.04164     13.13795      0.43811        -0.780832      0.658876     -1.040640
     -0.38069     13.52539      4.81113        -0.070679     -0.043751      0.135302
 -----------------------------------------------------------------------------------
    total drift:                                0.010118      0.005328      0.011287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.93071499 eV

  energy  without entropy=     -189.52643958  energy(sigma->0) =     -189.79595652
 
 d Force = 0.2937314E-01[ 0.209E-01, 0.378E-01]  d Energy = 0.2920633E-01 0.167E-03
 d Force = 0.3029731E+02[ 0.300E+02, 0.306E+02]  d Ewald  = 0.3029646E+02 0.848E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0250: real time      0.0250


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.45339      0.03505     -1.55897
      0.03505    -10.40827     -0.10028
     -1.55897     -0.10028      1.37215
  FORCES: max atom, RMS     0.158797    0.077936
  FORCE total and by dimension    0.426875    0.135302
  Stress total and by dimension   13.063357   10.408273
 Conjugate gradient step on ions:
 trial-energy change:   -0.029206  1 .order   -0.029373   -0.037839   -0.020907
  (g-gl).g = 0.181E-01      g.g   = 0.174E-01  gl.gl    = 0.226E-01
 g(Force)  = 0.174E-01   g(Stress)= 0.000E+00 ortho     = 0.641E-04
 gamma     =   0.80160
 trial     =   2.17285
 opt step  =   5.30853  (harmonic =   4.85569) maximal distance =0.07455983
 next E    =  -189.945299   (d E  =  -0.04379)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0150
    FEWALD:  cpu time      0.0006: real time      0.0006
    ORTHCH:  cpu time      0.1956: real time      0.2003
     LOOP+:  cpu time     72.9000: real time     73.3013


--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0207
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.0431: real time      2.0622
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0432: real time      0.0433
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1124: real time      2.1322

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.2696742E+00  (-0.3877314E+01)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7458551 magnetization 

 Broyden mixing:
  rms(total) = 0.34895E+00    rms(broyden)= 0.34890E+00
  rms(prec ) = 0.36325E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12526.36005411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05201109
  PAW double counting   =     19736.08861449   -19402.89404212
  entropy T*S    EENTRO =        -0.41344639
  eigenvalues    EBANDS =     -2252.66293725
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.66104639 eV

  energy without entropy =     -189.24760001  energy(sigma->0) =     -189.52323093


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.8122: real time      2.8304
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0452
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8833: real time      2.9116

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1196916E+01  (-0.7581090E+00)
 number of electron     252.0000011 magnetization 
 augmentation part      -27.9351483 magnetization 

 Broyden mixing:
  rms(total) = 0.22724E+01    rms(broyden)= 0.22723E+01
  rms(prec ) = 0.31208E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0510
  0.0510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12526.13183302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04295817
  PAW double counting   =     19769.50153930   -19436.31881158
  entropy T*S    EENTRO =        -0.35188489
  eigenvalues    EBANDS =     -2254.12873841
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.85796254 eV

  energy without entropy =     -190.50607766  energy(sigma->0) =     -190.74066758


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.2053: real time      3.2157
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2754: real time      3.2975

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.3714504E+00  (-0.9917842E+00)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.2159332 magnetization 

 Broyden mixing:
  rms(total) = 0.15380E+01    rms(broyden)= 0.15378E+01
  rms(prec ) = 0.21224E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0723
  0.1146  0.0300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12526.21193491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05348637
  PAW double counting   =     19769.88164736   -19436.76227630
  entropy T*S    EENTRO =        -0.33608880
  eigenvalues    EBANDS =     -2253.64015377
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.48651217 eV

  energy without entropy =     -190.15042337  energy(sigma->0) =     -190.37448257


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0325: real time      0.0330
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.2258: real time      3.2272
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3077: real time      3.3097

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.7747869E-02  (-0.7251083E+00)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.0518830 magnetization 

 Broyden mixing:
  rms(total) = 0.20642E+01    rms(broyden)= 0.20640E+01
  rms(prec ) = 0.28021E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0797
  0.1823  0.0285  0.0285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12526.24732809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06009348
  PAW double counting   =     19770.21561856   -19437.15500003
  entropy T*S    EENTRO =        -0.32327860
  eigenvalues    EBANDS =     -2253.57317324
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49426004 eV

  energy without entropy =     -190.17098143  energy(sigma->0) =     -190.38650050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0328
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0262: real time      3.0796
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0979: real time      3.1632

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.4932919E-01  (-0.8718507E+00)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.3688421 magnetization 

 Broyden mixing:
  rms(total) = 0.15029E+01    rms(broyden)= 0.15026E+01
  rms(prec ) = 0.20698E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1736
  0.5914  0.0401  0.0401  0.0227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12526.58270640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06945238
  PAW double counting   =     19770.78594568   -19437.82102585
  entropy T*S    EENTRO =        -0.23054019
  eigenvalues    EBANDS =     -2253.29352274
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.54358923 eV

  energy without entropy =     -190.31304904  energy(sigma->0) =     -190.46674250


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0297: real time      0.0301
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9374: real time      2.9481
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0173: real time      3.0283

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.1814428E+00  (-0.8251489E+00)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.5154852 magnetization 

 Broyden mixing:
  rms(total) = 0.24010E+01    rms(broyden)= 0.24008E+01
  rms(prec ) = 0.31968E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1681
  0.7011  0.0415  0.0415  0.0224  0.0342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12528.88764612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11733071
  PAW double counting   =     19772.98403457   -19440.38546340
  entropy T*S    EENTRO =        -0.17035885
  eigenvalues    EBANDS =     -2250.91173685
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.72503205 eV

  energy without entropy =     -190.55467319  energy(sigma->0) =     -190.66824576


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0326
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9418: real time      2.9448
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0134: real time      3.0277

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.5990851E+00  (-0.6394020E+00)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.9935498 magnetization 

 Broyden mixing:
  rms(total) = 0.87256E+00    rms(broyden)= 0.87208E+00
  rms(prec ) = 0.11532E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1546
  0.7193  0.0675  0.0414  0.0414  0.0355  0.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12530.25019026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.13567809
  PAW double counting   =     19773.77042375   -19441.31237796
  entropy T*S    EENTRO =        -0.30972988
  eigenvalues    EBANDS =     -2248.68855860
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.12594697 eV

  energy without entropy =     -189.81621709  energy(sigma->0) =     -190.02270368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7077: real time      2.7101
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0455
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.7788: real time      2.7930

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.8880110E-01  (-0.1899575E+00)
 number of electron     252.0000014 magnetization 
 augmentation part      -29.4154539 magnetization 

 Broyden mixing:
  rms(total) = 0.49369E+00    rms(broyden)= 0.49342E+00
  rms(prec ) = 0.71032E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1527
  0.7310  0.1473  0.0414  0.0414  0.0521  0.0223  0.0333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12530.86562967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.13178248
  PAW double counting   =     19773.21186208   -19440.74012072
  entropy T*S    EENTRO =        -0.22525852
  eigenvalues    EBANDS =     -2248.07858940
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.03714588 eV

  energy without entropy =     -189.81188735  energy(sigma->0) =     -189.96205970


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9219: real time      2.9239
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9926: real time      3.0052

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.1915407E+00  (-0.1681064E+00)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.7610053 magnetization 

 Broyden mixing:
  rms(total) = 0.14511E+01    rms(broyden)= 0.14509E+01
  rms(prec ) = 0.20256E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1614
  0.7331  0.3395  0.0412  0.0412  0.0499  0.0382  0.0221  0.0260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12529.28774654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.11198504
  PAW double counting   =     19770.92392478   -19438.34303797
  entropy T*S    EENTRO =        -0.31404067
  eigenvalues    EBANDS =     -2249.84857910
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22868658 eV

  energy without entropy =     -189.91464591  energy(sigma->0) =     -190.12400636


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0318
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8975: real time      2.8999
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9669: real time      2.9812

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.2320228E+00  (-0.1739626E+00)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.9685435 magnetization 

 Broyden mixing:
  rms(total) = 0.42303E+00    rms(broyden)= 0.42249E+00
  rms(prec ) = 0.54791E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1488
  0.7139  0.3513  0.0649  0.0413  0.0413  0.0389  0.0389  0.0220  0.0268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12526.70258918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08640386
  PAW double counting   =     19767.33425458   -19434.61803982
  entropy T*S    EENTRO =        -0.34778165
  eigenvalues    EBANDS =     -2252.27771951
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.99666382 eV

  energy without entropy =     -189.64888217  energy(sigma->0) =     -189.88073661


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0328: real time      0.0332
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7912: real time      2.7921
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8734: real time      2.8747

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.3591618E-01  (-0.2211030E-01)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.9497829 magnetization 

 Broyden mixing:
  rms(total) = 0.24802E+00    rms(broyden)= 0.24795E+00
  rms(prec ) = 0.32012E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1884
  0.6201  0.4926  0.4926  0.0412  0.0412  0.0624  0.0462  0.0394  0.0220  0.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12526.33421377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07755964
  PAW double counting   =     19766.55703545   -19433.79277296
  entropy T*S    EENTRO =        -0.38027258
  eigenvalues    EBANDS =     -2252.61689131
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96074764 eV

  energy without entropy =     -189.58047506  energy(sigma->0) =     -189.83399011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7219: real time      2.7565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.7916: real time      2.8376

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.1065260E-01  (-0.2062965E-01)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.8245785 magnetization 

 Broyden mixing:
  rms(total) = 0.33229E+00    rms(broyden)= 0.33224E+00
  rms(prec ) = 0.43437E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2045
  0.6662  0.6662  0.5567  0.0827  0.0412  0.0412  0.0627  0.0445  0.0399  0.0220
  0.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.72227635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06021146
  PAW double counting   =     19763.48166792   -19430.57459398
  entropy T*S    EENTRO =        -0.39345238
  eigenvalues    EBANDS =     -2253.35176480
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.97140025 eV

  energy without entropy =     -189.57794787  energy(sigma->0) =     -189.84024945


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0339
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.9321: real time      2.9349
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0039: real time      3.0190

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.2366489E-01  (-0.1523267E-01)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.8003674 magnetization 

 Broyden mixing:
  rms(total) = 0.16901E+00    rms(broyden)= 0.16895E+00
  rms(prec ) = 0.21804E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2109
  0.7220  0.7220  0.5168  0.2216  0.0412  0.0412  0.0695  0.0641  0.0448  0.0398
  0.0220  0.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.59268793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05159828
  PAW double counting   =     19761.58365515   -19428.60598727
  entropy T*S    EENTRO =        -0.39863133
  eigenvalues    EBANDS =     -2253.51449014
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94773535 eV

  energy without entropy =     -189.54910402  energy(sigma->0) =     -189.81485824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8912: real time      2.8933
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9608: real time      2.9742

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.3818146E-02  (-0.8510408E-02)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7770997 magnetization 

 Broyden mixing:
  rms(total) = 0.19073E+00    rms(broyden)= 0.19071E+00
  rms(prec ) = 0.24812E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2822
  1.1138  1.1138  0.5130  0.5130  0.0412  0.0412  0.0774  0.0220  0.0262  0.0398
  0.0447  0.0632  0.0594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.44197624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04907936
  PAW double counting   =     19760.65401078   -19427.65588074
  entropy T*S    EENTRO =        -0.40285349
  eigenvalues    EBANDS =     -2253.68274105
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.95155350 eV

  energy without entropy =     -189.54870001  energy(sigma->0) =     -189.81726900


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8457: real time      2.8476
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0448
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9185: real time      2.9305

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.3995808E-02  (-0.8141293E-02)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7305199 magnetization 

 Broyden mixing:
  rms(total) = 0.14529E+00    rms(broyden)= 0.14525E+00
  rms(prec ) = 0.18873E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2763
  1.1646  1.1646  0.5084  0.5084  0.1070  0.0816  0.0412  0.0412  0.0220  0.0262
  0.0398  0.0447  0.0620  0.0559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.21629022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03965959
  PAW double counting   =     19756.38399524   -19423.29718810
  entropy T*S    EENTRO =        -0.40829966
  eigenvalues    EBANDS =     -2253.97824242
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94755769 eV

  energy without entropy =     -189.53925803  energy(sigma->0) =     -189.81145780


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0282
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9825: real time      2.9845
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0526: real time      3.0629

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.2354399E-03  (-0.4758931E-02)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7118886 magnetization 

 Broyden mixing:
  rms(total) = 0.13583E+00    rms(broyden)= 0.13581E+00
  rms(prec ) = 0.17494E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3222
  1.3478  1.3478  0.6004  0.6004  0.4710  0.0412  0.0412  0.0784  0.0220  0.0262
  0.0636  0.0592  0.0398  0.0447  0.0492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.19363807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03827836
  PAW double counting   =     19755.63405855   -19422.53398724
  entropy T*S    EENTRO =        -0.41518045
  eigenvalues    EBANDS =     -2254.00613217
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94779313 eV

  energy without entropy =     -189.53261268  energy(sigma->0) =     -189.80939965


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8315: real time      2.8335
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9009: real time      2.9142

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1973316E-02  (-0.3500674E-02)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7340692 magnetization 

 Broyden mixing:
  rms(total) = 0.17432E+00    rms(broyden)= 0.17430E+00
  rms(prec ) = 0.23125E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3264
  1.4736  1.4736  0.6315  0.6315  0.4682  0.0412  0.0412  0.0220  0.0262  0.0806
  0.0691  0.0691  0.0589  0.0398  0.0446  0.0507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.18801214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04047284
  PAW double counting   =     19753.25473664   -19420.14873959
  entropy T*S    EENTRO =        -0.40692230
  eigenvalues    EBANDS =     -2254.03010978
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94976645 eV

  energy without entropy =     -189.54284414  energy(sigma->0) =     -189.81412568


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0331
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9158: real time      2.9184
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9876: real time      3.0020

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.1145958E-02  (-0.5975481E-02)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7052411 magnetization 

 Broyden mixing:
  rms(total) = 0.15510E+00    rms(broyden)= 0.15506E+00
  rms(prec ) = 0.20440E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4214
  1.9193  1.9193  0.8688  0.8688  0.5355  0.5355  0.0412  0.0412  0.0791  0.0220
  0.0262  0.0620  0.0620  0.0398  0.0527  0.0445  0.0462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.11858671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03829545
  PAW double counting   =     19751.41006622   -19418.27558638
  entropy T*S    EENTRO =        -0.41166240
  eigenvalues    EBANDS =     -2254.11995455
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94862049 eV

  energy without entropy =     -189.53695808  energy(sigma->0) =     -189.81139969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0316: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7696: real time      2.7704
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8519: real time      2.8532

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.1507851E-02  (-0.2670787E-02)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7100507 magnetization 

 Broyden mixing:
  rms(total) = 0.14189E+00    rms(broyden)= 0.14188E+00
  rms(prec ) = 0.18812E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4918
  3.3144  1.4898  0.9282  0.9282  0.5749  0.5749  0.5241  0.0412  0.0412  0.0791
  0.0220  0.0262  0.0620  0.0620  0.0398  0.0528  0.0445  0.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.23748242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04236586
  PAW double counting   =     19746.02379574   -19412.88066676
  entropy T*S    EENTRO =        -0.41947445
  eigenvalues    EBANDS =     -2254.00445848
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94711264 eV

  energy without entropy =     -189.52763819  energy(sigma->0) =     -189.80728782


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0311
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.6515: real time      2.6555
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0431: real time      0.0431
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7210: real time      2.7359

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1876606E-02  (-0.9012889E-03)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7426664 magnetization 

 Broyden mixing:
  rms(total) = 0.95106E-01    rms(broyden)= 0.95100E-01
  rms(prec ) = 0.12464E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5436
  3.9876  1.3330  1.0157  1.0157  0.6788  0.6788  0.5505  0.5505  0.0412  0.0412
  0.0791  0.0220  0.0262  0.0620  0.0620  0.0398  0.0528  0.0445  0.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.45040969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04742132
  PAW double counting   =     19742.11033164   -19408.96936917
  entropy T*S    EENTRO =        -0.41281494
  eigenvalues    EBANDS =     -2253.79920307
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94523603 eV

  energy without entropy =     -189.53242109  energy(sigma->0) =     -189.80763105


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8816: real time      2.9010
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9542: real time      2.9833

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.1062798E-02  (-0.3763187E-03)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7479842 magnetization 

 Broyden mixing:
  rms(total) = 0.57811E-01    rms(broyden)= 0.57805E-01
  rms(prec ) = 0.76394E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5832
  4.3102  1.1575  1.1575  1.2155  0.8097  0.8097  0.5718  0.5718  0.5424  0.0412
  0.0412  0.0791  0.0220  0.0262  0.0620  0.0620  0.0398  0.0528  0.0445  0.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.54550461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04889934
  PAW double counting   =     19739.89627881   -19406.75045196
  entropy T*S    EENTRO =        -0.41328107
  eigenvalues    EBANDS =     -2253.70892163
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94417323 eV

  energy without entropy =     -189.53089217  energy(sigma->0) =     -189.80641288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0303: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7198: real time      2.7246
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7999: real time      2.8051

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2090411E-03  (-0.1747205E-03)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7568704 magnetization 

 Broyden mixing:
  rms(total) = 0.38569E-01    rms(broyden)= 0.38566E-01
  rms(prec ) = 0.50734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6200
  4.4442  1.4156  1.4156  1.1367  0.8828  0.8828  0.6178  0.6178  0.5444  0.5444
  0.0412  0.0412  0.0791  0.0220  0.0262  0.0620  0.0620  0.0398  0.0528  0.0445
  0.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.66167843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05035862
  PAW double counting   =     19738.52697267   -19405.38340324
  entropy T*S    EENTRO =        -0.41110878
  eigenvalues    EBANDS =     -2253.59391291
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94396419 eV

  energy without entropy =     -189.53285541  energy(sigma->0) =     -189.80692793


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0570: real time      2.0578
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1285: real time      2.1415

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.1114241E-03  (-0.6423448E-04)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7596713 magnetization 

 Broyden mixing:
  rms(total) = 0.26487E-01    rms(broyden)= 0.26485E-01
  rms(prec ) = 0.34936E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6601
  4.4387  1.7446  1.7446  1.1063  0.9496  0.9496  0.6937  0.6937  0.5711  0.5711
  0.5425  0.0412  0.0412  0.0791  0.0220  0.0262  0.0620  0.0620  0.0398  0.0528
  0.0445  0.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.67590974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05066945
  PAW double counting   =     19737.88418582   -19404.74726863
  entropy T*S    EENTRO =        -0.41042774
  eigenvalues    EBANDS =     -2253.57390981
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94385277 eV

  energy without entropy =     -189.53342503  energy(sigma->0) =     -189.80704352


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8598: real time      1.8610
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9307: real time      1.9433

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.7211853E-04  (-0.4171142E-04)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7633792 magnetization 

 Broyden mixing:
  rms(total) = 0.17171E-01    rms(broyden)= 0.17169E-01
  rms(prec ) = 0.22413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6939
  4.5046  2.0423  2.0423  1.0084  1.0084  1.0808  0.7635  0.7635  0.5861  0.5861
  0.5284  0.5284  0.0412  0.0412  0.0791  0.0220  0.0262  0.0620  0.0620  0.0398
  0.0528  0.0445  0.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.69898321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05094054
  PAW double counting   =     19737.69971009   -19404.57216641
  entropy T*S    EENTRO =        -0.41026337
  eigenvalues    EBANDS =     -2253.54182617
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94378065 eV

  energy without entropy =     -189.53351728  energy(sigma->0) =     -189.80702619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7756: real time      1.7819
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0435
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8467: real time      1.8638

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.2021366E-04  (-0.1590428E-04)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7667445 magnetization 

 Broyden mixing:
  rms(total) = 0.12376E-01    rms(broyden)= 0.12376E-01
  rms(prec ) = 0.16156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7504
  4.5918  2.5061  2.5061  1.0641  1.0641  1.1004  0.8738  0.8738  0.6263  0.6263
  0.5724  0.5724  0.5145  0.0412  0.0412  0.0791  0.0220  0.0262  0.0620  0.0620
  0.0398  0.0528  0.0445  0.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.71918988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05100882
  PAW double counting   =     19737.68617623   -19404.56466181
  entropy T*S    EENTRO =        -0.40983059
  eigenvalues    EBANDS =     -2253.51607109
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94376044 eV

  energy without entropy =     -189.53392984  energy(sigma->0) =     -189.80715024


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0335
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6508: real time      1.6540
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7215: real time      1.7372

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.7277293E-05  (-0.1365034E-04)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7707392 magnetization 

 Broyden mixing:
  rms(total) = 0.89639E-02    rms(broyden)= 0.89628E-02
  rms(prec ) = 0.11961E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  4.3714  2.8631  2.8631  1.1643  1.1133  1.1133  0.9590  0.9590  0.6865  0.6865
  0.6005  0.6005  0.5732  0.4952  0.0412  0.0412  0.0791  0.0220  0.0262  0.0620
  0.0620  0.0398  0.0528  0.0445  0.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.73047984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05091337
  PAW double counting   =     19737.72879092   -19404.61360019
  entropy T*S    EENTRO =        -0.40907657
  eigenvalues    EBANDS =     -2253.49910874
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94375316 eV

  energy without entropy =     -189.53467659  energy(sigma->0) =     -189.80739430


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0324: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6238: real time      1.6325
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6615: real time      1.6706

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.7828461E-05  (-0.5269125E-05)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.7707392 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4286.64408333
  -Hartree energ DENC   =    -12525.72443457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05049967
  PAW double counting   =     19737.84665050   -19404.73332069
  entropy T*S    EENTRO =        -0.40942959
  eigenvalues    EBANDS =     -2253.50251854
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94374533 eV

  energy without entropy =     -189.53431574  energy(sigma->0) =     -189.80726880


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8567       2 -81.8559       3 -81.7981       4 -81.8563       5 -81.8558
       6 -81.7922       7 -81.7560       8 -81.7764       9 -81.8479      10 -81.7592
      11 -81.7739      12 -81.8587      13 -88.3426      14 -88.4092      15 -89.8080
      16 -88.3104      17 -88.4045      18 -89.8095      19 -88.4743      20 -88.5251
      21 -89.5520      22 -88.4663      23 -88.4950      24 -89.5466      25 -89.0468
      26 -88.9277      27 -88.8838      28 -89.0502      29 -88.9234      30 -88.8525
 
 
 
 E-fermi :   2.5888     XC(G=0):  -6.7549     alpha+bet : -7.7536

 Fermi energy:         2.5888333412

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6093      2.00000
      2     -32.5749      2.00000
      3     -32.5245      2.00000
      4     -32.5210      2.00000
      5     -32.4888      2.00000
      6     -32.4736      2.00000
      7     -32.4676      2.00000
      8     -32.4463      2.00000
      9     -32.1770      2.00000
     10     -32.1690      2.00000
     11     -32.0692      2.00000
     12     -32.0288      2.00000
     13     -16.1680      2.00000
     14     -16.0877      2.00000
     15     -15.9433      2.00000
     16     -15.8643      2.00000
     17     -15.7743      2.00000
     18     -15.7510      2.00000
     19     -15.7267      2.00000
     20     -15.7219      2.00000
     21     -15.6159      2.00000
     22     -15.5915      2.00000
     23     -15.5676      2.00000
     24     -15.5259      2.00000
     25     -15.4703      2.00000
     26     -15.4668      2.00000
     27     -15.4523      2.00000
     28     -15.4423      2.00000
     29     -15.3969      2.00000
     30     -15.3552      2.00000
     31     -15.3469      2.00000
     32     -15.3311      2.00000
     33     -15.3272      2.00000
     34     -15.3074      2.00000
     35     -15.2767      2.00000
     36     -15.2660      2.00000
     37     -15.2406      2.00000
     38     -15.1920      2.00000
     39     -15.1912      2.00000
     40     -15.1803      2.00000
     41     -15.1607      2.00000
     42     -15.0744      2.00000
     43     -15.0686      2.00000
     44     -15.0215      2.00000
     45     -14.8727      2.00000
     46     -14.8552      2.00000
     47     -14.8100      2.00000
     48     -14.6783      2.00000
     49     -10.6112      2.00000
     50     -10.4918      2.00000
     51     -10.2302      2.00000
     52     -10.2218      2.00000
     53      -9.9100      2.00000
     54      -9.7599      2.00000
     55      -9.7264      2.00000
     56      -9.6471      2.00000
     57      -9.6268      2.00000
     58      -9.4046      2.00000
     59      -9.3971      2.00000
     60      -9.2911      2.00000
     61      -9.0930      2.00000
     62      -9.0435      2.00000
     63      -9.0317      2.00000
     64      -8.9200      2.00000
     65      -8.7848      2.00000
     66      -8.6904      2.00000
     67      -2.5658      2.00000
     68      -2.4392      2.00000
     69      -2.3220      2.00000
     70      -2.2583      2.00000
     71      -1.9908      2.00000
     72      -1.9621      2.00000
     73      -1.8101      2.00000
     74      -1.6936      2.00000
     75      -1.6572      2.00000
     76      -1.6490      2.00000
     77      -1.4944      2.00000
     78      -1.4549      2.00000
     79      -1.2461      2.00000
     80      -1.2260      2.00000
     81      -1.1874      2.00000
     82      -1.1138      2.00000
     83      -1.0440      2.00000
     84      -0.9336      2.00000
     85      -0.8994      2.00000
     86      -0.8325      2.00000
     87      -0.7757      2.00000
     88      -0.6908      2.00000
     89      -0.6584      2.00000
     90      -0.5985      2.00000
     91      -0.5475      2.00000
     92      -0.5095      2.00000
     93      -0.4827      2.00000
     94      -0.4197      2.00000
     95      -0.3402      2.00000
     96      -0.2569      2.00000
     97      -0.2159      2.00000
     98      -0.2072      2.00000
     99      -0.1587      2.00000
    100      -0.0819      2.00000
    101      -0.0567      2.00000
    102       0.0075      2.00000
    103       0.0696      2.00000
    104       0.0823      2.00000
    105       0.2328      2.00000
    106       0.2602      2.00000
    107       0.2632      2.00000
    108       0.2760      2.00000
    109       0.3790      2.00000
    110       0.4434      2.00000
    111       0.4700      2.00000
    112       0.5607      2.00000
    113       0.5873      2.00000
    114       0.5989      2.00000
    115       0.7112      2.00000
    116       0.8184      2.00000
    117       0.9618      2.00000
    118       1.0352      2.00000
    119       1.2776      2.00000
    120       1.3440      2.00000
    121       2.0661      2.00137
    122       2.5147      1.58183
    123       2.5460      1.35377
    124       2.5643      1.20625
    125       2.5865      1.01968
    126       2.6327      0.63859
    127       2.6408      0.57656
    128       2.6486      0.51810
    129       2.6561      0.46452
    130       2.6641      0.41061
    131       2.6756      0.33686
    132       2.6844      0.28485
    133       2.6871      0.26924
    134       2.6903      0.25158
    135       2.7015      0.19421
    136       2.7049      0.17783
    137       2.7092      0.15824
    138       2.7105      0.15249
    139       2.7180      0.12096
    140       2.7240      0.09758
    141       2.7246      0.09556
    142       2.7330      0.06619
    143       2.7336      0.06427
    144       2.7478      0.02250
    145       2.7515      0.01335
    146       2.7536      0.00832
    147       2.7635     -0.01307
    148       2.7643     -0.01450
    149       2.7661     -0.01786
    150       2.7733     -0.03016
    151       2.7766     -0.03509
    152       2.7787     -0.03810

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6045      2.00000
      2     -32.5798      2.00000
      3     -32.5245      2.00000
      4     -32.5210      2.00000
      5     -32.4841      2.00000
      6     -32.4739      2.00000
      7     -32.4670      2.00000
      8     -32.4516      2.00000
      9     -32.1772      2.00000
     10     -32.1691      2.00000
     11     -32.0654      2.00000
     12     -32.0327      2.00000
     13     -16.1469      2.00000
     14     -16.0753      2.00000
     15     -15.9480      2.00000
     16     -15.8861      2.00000
     17     -15.7607      2.00000
     18     -15.7251      2.00000
     19     -15.7186      2.00000
     20     -15.6930      2.00000
     21     -15.5845      2.00000
     22     -15.5801      2.00000
     23     -15.5606      2.00000
     24     -15.5492      2.00000
     25     -15.4971      2.00000
     26     -15.4687      2.00000
     27     -15.4650      2.00000
     28     -15.4444      2.00000
     29     -15.4114      2.00000
     30     -15.3557      2.00000
     31     -15.3462      2.00000
     32     -15.3376      2.00000
     33     -15.3275      2.00000
     34     -15.3214      2.00000
     35     -15.2826      2.00000
     36     -15.2538      2.00000
     37     -15.2461      2.00000
     38     -15.2198      2.00000
     39     -15.1670      2.00000
     40     -15.1638      2.00000
     41     -15.1382      2.00000
     42     -15.0889      2.00000
     43     -15.0768      2.00000
     44     -15.0105      2.00000
     45     -14.8986      2.00000
     46     -14.8886      2.00000
     47     -14.8028      2.00000
     48     -14.7177      2.00000
     49     -10.5544      2.00000
     50     -10.4773      2.00000
     51     -10.2223      2.00000
     52     -10.2131      2.00000
     53      -9.8749      2.00000
     54      -9.7635      2.00000
     55      -9.7030      2.00000
     56      -9.6495      2.00000
     57      -9.6347      2.00000
     58      -9.4261      2.00000
     59      -9.3617      2.00000
     60      -9.2690      2.00000
     61      -9.1045      2.00000
     62      -9.0766      2.00000
     63      -9.0096      2.00000
     64      -8.9293      2.00000
     65      -8.8331      2.00000
     66      -8.7432      2.00000
     67      -2.6095      2.00000
     68      -2.4861      2.00000
     69      -2.2558      2.00000
     70      -2.2239      2.00000
     71      -1.9866      2.00000
     72      -1.9664      2.00000
     73      -1.8337      2.00000
     74      -1.7458      2.00000
     75      -1.7070      2.00000
     76      -1.6248      2.00000
     77      -1.5103      2.00000
     78      -1.4372      2.00000
     79      -1.2963      2.00000
     80      -1.2837      2.00000
     81      -1.2116      2.00000
     82      -1.1718      2.00000
     83      -1.0934      2.00000
     84      -0.9541      2.00000
     85      -0.8785      2.00000
     86      -0.8260      2.00000
     87      -0.8012      2.00000
     88      -0.7360      2.00000
     89      -0.6965      2.00000
     90      -0.6497      2.00000
     91      -0.5438      2.00000
     92      -0.5067      2.00000
     93      -0.4720      2.00000
     94      -0.4547      2.00000
     95      -0.3672      2.00000
     96      -0.3321      2.00000
     97      -0.2312      2.00000
     98      -0.1830      2.00000
     99      -0.0933      2.00000
    100      -0.0604      2.00000
    101       0.0157      2.00000
    102       0.0443      2.00000
    103       0.0833      2.00000
    104       0.1163      2.00000
    105       0.2294      2.00000
    106       0.2378      2.00000
    107       0.2571      2.00000
    108       0.3397      2.00000
    109       0.4239      2.00000
    110       0.4518      2.00000
    111       0.4812      2.00000
    112       0.5157      2.00000
    113       0.6439      2.00000
    114       0.6912      2.00000
    115       0.8107      2.00000
    116       0.8677      2.00000
    117       0.9860      2.00000
    118       1.1010      2.00000
    119       1.2099      2.00000
    120       1.2919      2.00000
    121       2.2273      2.02827
    122       2.4851      1.76048
    123       2.5227      1.52734
    124       2.5994      0.91036
    125       2.6017      0.89156
    126       2.6337      0.63085
    127       2.6358      0.61467
    128       2.6512      0.49980
    129       2.6609      0.43187
    130       2.6645      0.40735
    131       2.6731      0.35228
    132       2.6825      0.29529
    133       2.6918      0.24390
    134       2.6965      0.21901
    135       2.6987      0.20805
    136       2.7082      0.16291
    137       2.7093      0.15810
    138       2.7122      0.14495
    139       2.7165      0.12713
    140       2.7195      0.11481
    141       2.7210      0.10901
    142       2.7259      0.09084
    143       2.7389      0.04748
    144       2.7466      0.02570
    145       2.7477      0.02280
    146       2.7578     -0.00130
    147       2.7620     -0.00999
    148       2.7643     -0.01446
    149       2.7698     -0.02448
    150       2.7714     -0.02704
    151       2.7735     -0.03047
    152       2.7743     -0.03162

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5957      2.00000
      2     -32.5886      2.00000
      3     -32.5244      2.00000
      4     -32.5209      2.00000
      5     -32.4768      2.00000
      6     -32.4754      2.00000
      7     -32.4629      2.00000
      8     -32.4615      2.00000
      9     -32.1773      2.00000
     10     -32.1692      2.00000
     11     -32.0604      2.00000
     12     -32.0378      2.00000
     13     -16.1019      2.00000
     14     -16.0965      2.00000
     15     -15.9260      2.00000
     16     -15.9207      2.00000
     17     -15.7345      2.00000
     18     -15.7329      2.00000
     19     -15.6438      2.00000
     20     -15.6383      2.00000
     21     -15.6187      2.00000
     22     -15.6153      2.00000
     23     -15.5404      2.00000
     24     -15.5388      2.00000
     25     -15.4941      2.00000
     26     -15.4909      2.00000
     27     -15.4754      2.00000
     28     -15.4732      2.00000
     29     -15.3916      2.00000
     30     -15.3870      2.00000
     31     -15.3506      2.00000
     32     -15.3461      2.00000
     33     -15.3250      2.00000
     34     -15.3225      2.00000
     35     -15.2899      2.00000
     36     -15.2884      2.00000
     37     -15.2377      2.00000
     38     -15.2291      2.00000
     39     -15.1405      2.00000
     40     -15.1381      2.00000
     41     -15.1115      2.00000
     42     -15.1061      2.00000
     43     -15.0339      2.00000
     44     -15.0195      2.00000
     45     -14.9480      2.00000
     46     -14.9396      2.00000
     47     -14.7772      2.00000
     48     -14.7693      2.00000
     49     -10.4856      2.00000
     50     -10.4764      2.00000
     51     -10.2133      2.00000
     52     -10.2053      2.00000
     53      -9.7908      2.00000
     54      -9.7879      2.00000
     55      -9.6905      2.00000
     56      -9.6897      2.00000
     57      -9.5523      2.00000
     58      -9.5189      2.00000
     59      -9.3024      2.00000
     60      -9.2903      2.00000
     61      -9.0956      2.00000
     62      -9.0836      2.00000
     63      -8.9757      2.00000
     64      -8.9741      2.00000
     65      -8.8494      2.00000
     66      -8.8282      2.00000
     67      -2.6008      2.00000
     68      -2.5844      2.00000
     69      -2.1450      2.00000
     70      -2.1400      2.00000
     71      -2.0496      2.00000
     72      -2.0431      2.00000
     73      -1.8020      2.00000
     74      -1.7950      2.00000
     75      -1.6988      2.00000
     76      -1.6928      2.00000
     77      -1.4834      2.00000
     78      -1.4733      2.00000
     79      -1.3357      2.00000
     80      -1.3222      2.00000
     81      -1.2636      2.00000
     82      -1.2499      2.00000
     83      -1.0248      2.00000
     84      -1.0048      2.00000
     85      -0.9085      2.00000
     86      -0.8916      2.00000
     87      -0.7825      2.00000
     88      -0.7734      2.00000
     89      -0.7194      2.00000
     90      -0.7091      2.00000
     91      -0.5448      2.00000
     92      -0.5395      2.00000
     93      -0.4479      2.00000
     94      -0.4340      2.00000
     95      -0.3176      2.00000
     96      -0.3105      2.00000
     97      -0.1667      2.00000
     98      -0.1575      2.00000
     99      -0.0635      2.00000
    100      -0.0503      2.00000
    101      -0.0142      2.00000
    102      -0.0126      2.00000
    103       0.0886      2.00000
    104       0.0993      2.00000
    105       0.1933      2.00000
    106       0.2133      2.00000
    107       0.3518      2.00000
    108       0.3536      2.00000
    109       0.4640      2.00000
    110       0.4718      2.00000
    111       0.5612      2.00000
    112       0.5638      2.00000
    113       0.7024      2.00000
    114       0.7203      2.00000
    115       0.8283      2.00000
    116       0.8498      2.00000
    117       1.0521      2.00000
    118       1.0748      2.00000
    119       1.2526      2.00000
    120       1.2620      2.00000
    121       2.4273      1.98392
    122       2.4304      1.97592
    123       2.5633      1.21428
    124       2.5648      1.20210
    125       2.5999      0.90623
    126       2.6016      0.89253
    127       2.6504      0.50549
    128       2.6509      0.50140
    129       2.6605      0.43466
    130       2.6611      0.43058
    131       2.6730      0.35300
    132       2.6750      0.34017
    133       2.6949      0.22740
    134       2.6972      0.21539
    135       2.7008      0.19748
    136       2.7023      0.19031
    137       2.7049      0.17785
    138       2.7064      0.17106
    139       2.7167      0.12630
    140       2.7185      0.11893
    141       2.7314      0.07155
    142       2.7331      0.06576
    143       2.7388      0.04787
    144       2.7394      0.04619
    145       2.7593     -0.00444
    146       2.7597     -0.00526
    147       2.7633     -0.01261
    148       2.7640     -0.01406
    149       2.7688     -0.02271
    150       2.7694     -0.02372
    151       2.7754     -0.03330
    152       2.7771     -0.03581

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6092      2.00000
      2     -32.5750      2.00000
      3     -32.5245      2.00000
      4     -32.5210      2.00000
      5     -32.4887      2.00000
      6     -32.4736      2.00000
      7     -32.4676      2.00000
      8     -32.4464      2.00000
      9     -32.1771      2.00000
     10     -32.1690      2.00000
     11     -32.0692      2.00000
     12     -32.0288      2.00000
     13     -16.1681      2.00000
     14     -16.0874      2.00000
     15     -15.9438      2.00000
     16     -15.8640      2.00000
     17     -15.7733      2.00000
     18     -15.7461      2.00000
     19     -15.7274      2.00000
     20     -15.7122      2.00000
     21     -15.6213      2.00000
     22     -15.5957      2.00000
     23     -15.5778      2.00000
     24     -15.5540      2.00000
     25     -15.4696      2.00000
     26     -15.4663      2.00000
     27     -15.4434      2.00000
     28     -15.3969      2.00000
     29     -15.3886      2.00000
     30     -15.3685      2.00000
     31     -15.3477      2.00000
     32     -15.3430      2.00000
     33     -15.3341      2.00000
     34     -15.3141      2.00000
     35     -15.2876      2.00000
     36     -15.2733      2.00000
     37     -15.2248      2.00000
     38     -15.2132      2.00000
     39     -15.1800      2.00000
     40     -15.1625      2.00000
     41     -15.1450      2.00000
     42     -15.0743      2.00000
     43     -15.0684      2.00000
     44     -15.0259      2.00000
     45     -14.8742      2.00000
     46     -14.8575      2.00000
     47     -14.8144      2.00000
     48     -14.6783      2.00000
     49     -10.5884      2.00000
     50     -10.5109      2.00000
     51     -10.2359      2.00000
     52     -10.2201      2.00000
     53      -9.9280      2.00000
     54      -9.7614      2.00000
     55      -9.7258      2.00000
     56      -9.6402      2.00000
     57      -9.6156      2.00000
     58      -9.4306      2.00000
     59      -9.3350      2.00000
     60      -9.3147      2.00000
     61      -9.0857      2.00000
     62      -9.0645      2.00000
     63      -9.0339      2.00000
     64      -8.9137      2.00000
     65      -8.7840      2.00000
     66      -8.6933      2.00000
     67      -2.5632      2.00000
     68      -2.4433      2.00000
     69      -2.3169      2.00000
     70      -2.2582      2.00000
     71      -2.0135      2.00000
     72      -1.9445      2.00000
     73      -1.8192      2.00000
     74      -1.6909      2.00000
     75      -1.6616      2.00000
     76      -1.5682      2.00000
     77      -1.4799      2.00000
     78      -1.4571      2.00000
     79      -1.3118      2.00000
     80      -1.2529      2.00000
     81      -1.1552      2.00000
     82      -1.1085      2.00000
     83      -1.0589      2.00000
     84      -0.9536      2.00000
     85      -0.9026      2.00000
     86      -0.8296      2.00000
     87      -0.8261      2.00000
     88      -0.7652      2.00000
     89      -0.6655      2.00000
     90      -0.6509      2.00000
     91      -0.5487      2.00000
     92      -0.5074      2.00000
     93      -0.3700      2.00000
     94      -0.3523      2.00000
     95      -0.2962      2.00000
     96      -0.2533      2.00000
     97      -0.2295      2.00000
     98      -0.1839      2.00000
     99      -0.1398      2.00000
    100      -0.0915      2.00000
    101      -0.0696      2.00000
    102      -0.0337      2.00000
    103       0.0676      2.00000
    104       0.1424      2.00000
    105       0.2101      2.00000
    106       0.2637      2.00000
    107       0.2711      2.00000
    108       0.3258      2.00000
    109       0.3706      2.00000
    110       0.3769      2.00000
    111       0.4545      2.00000
    112       0.5219      2.00000
    113       0.6035      2.00000
    114       0.6142      2.00000
    115       0.7442      2.00000
    116       0.8394      2.00000
    117       0.8958      2.00000
    118       1.0551      2.00000
    119       1.2848      2.00000
    120       1.3239      2.00000
    121       2.0762      2.00174
    122       2.5287      1.48434
    123       2.5330      1.45261
    124       2.5631      1.21591
    125       2.5830      1.04914
    126       2.6311      0.65122
    127       2.6451      0.54438
    128       2.6557      0.46744
    129       2.6566      0.46109
    130       2.6638      0.41206
    131       2.6792      0.31524
    132       2.6806      0.30652
    133       2.6833      0.29090
    134       2.6956      0.22395
    135       2.6993      0.20512
    136       2.7043      0.18106
    137       2.7107      0.15155
    138       2.7114      0.14856
    139       2.7156      0.13082
    140       2.7190      0.11684
    141       2.7232      0.10058
    142       2.7257      0.09144
    143       2.7361      0.05606
    144       2.7445      0.03137
    145       2.7489      0.01983
    146       2.7546      0.00582
    147       2.7626     -0.01125
    148       2.7712     -0.02674
    149       2.7739     -0.03113
    150       2.7757     -0.03378
    151       2.7768     -0.03540
    152       2.7836     -0.04441

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6045      2.00000
      2     -32.5798      2.00000
      3     -32.5245      2.00000
      4     -32.5209      2.00000
      5     -32.4841      2.00000
      6     -32.4739      2.00000
      7     -32.4670      2.00000
      8     -32.4516      2.00000
      9     -32.1772      2.00000
     10     -32.1691      2.00000
     11     -32.0654      2.00000
     12     -32.0327      2.00000
     13     -16.1469      2.00000
     14     -16.0749      2.00000
     15     -15.9485      2.00000
     16     -15.8861      2.00000
     17     -15.7581      2.00000
     18     -15.7233      2.00000
     19     -15.7192      2.00000
     20     -15.6846      2.00000
     21     -15.5870      2.00000
     22     -15.5774      2.00000
     23     -15.5623      2.00000
     24     -15.5585      2.00000
     25     -15.5204      2.00000
     26     -15.4820      2.00000
     27     -15.4769      2.00000
     28     -15.4003      2.00000
     29     -15.3935      2.00000
     30     -15.3548      2.00000
     31     -15.3531      2.00000
     32     -15.3444      2.00000
     33     -15.3413      2.00000
     34     -15.3220      2.00000
     35     -15.2817      2.00000
     36     -15.2572      2.00000
     37     -15.2266      2.00000
     38     -15.2235      2.00000
     39     -15.1716      2.00000
     40     -15.1572      2.00000
     41     -15.1335      2.00000
     42     -15.0861      2.00000
     43     -15.0781      2.00000
     44     -15.0133      2.00000
     45     -14.8998      2.00000
     46     -14.8907      2.00000
     47     -14.8059      2.00000
     48     -14.7175      2.00000
     49     -10.5410      2.00000
     50     -10.4883      2.00000
     51     -10.2222      2.00000
     52     -10.2135      2.00000
     53      -9.8825      2.00000
     54      -9.7779      2.00000
     55      -9.7061      2.00000
     56      -9.6508      2.00000
     57      -9.6097      2.00000
     58      -9.4382      2.00000
     59      -9.3280      2.00000
     60      -9.2826      2.00000
     61      -9.1194      2.00000
     62      -9.0668      2.00000
     63      -9.0127      2.00000
     64      -8.9259      2.00000
     65      -8.8329      2.00000
     66      -8.7472      2.00000
     67      -2.6076      2.00000
     68      -2.4933      2.00000
     69      -2.2430      2.00000
     70      -2.2277      2.00000
     71      -1.9806      2.00000
     72      -1.9731      2.00000
     73      -1.8519      2.00000
     74      -1.7543      2.00000
     75      -1.7086      2.00000
     76      -1.6020      2.00000
     77      -1.4683      2.00000
     78      -1.4009      2.00000
     79      -1.2813      2.00000
     80      -1.2695      2.00000
     81      -1.2360      2.00000
     82      -1.1920      2.00000
     83      -1.0915      2.00000
     84      -0.9962      2.00000
     85      -0.9187      2.00000
     86      -0.8688      2.00000
     87      -0.7904      2.00000
     88      -0.7797      2.00000
     89      -0.7062      2.00000
     90      -0.6919      2.00000
     91      -0.5896      2.00000
     92      -0.4946      2.00000
     93      -0.4357      2.00000
     94      -0.4227      2.00000
     95      -0.3227      2.00000
     96      -0.2571      2.00000
     97      -0.2305      2.00000
     98      -0.1551      2.00000
     99      -0.1246      2.00000
    100      -0.0432      2.00000
    101       0.0333      2.00000
    102       0.0639      2.00000
    103       0.1190      2.00000
    104       0.1784      2.00000
    105       0.1975      2.00000
    106       0.2413      2.00000
    107       0.2767      2.00000
    108       0.3289      2.00000
    109       0.3480      2.00000
    110       0.4228      2.00000
    111       0.4467      2.00000
    112       0.5115      2.00000
    113       0.6532      2.00000
    114       0.6668      2.00000
    115       0.7987      2.00000
    116       0.8831      2.00000
    117       0.9707      2.00000
    118       1.1146      2.00000
    119       1.2343      2.00000
    120       1.2878      2.00000
    121       2.2316      2.02995
    122       2.4968      1.69468
    123       2.5116      1.60288
    124       2.5955      0.94322
    125       2.6028      0.88214
    126       2.6267      0.68544
    127       2.6360      0.61320
    128       2.6562      0.46423
    129       2.6604      0.43495
    130       2.6678      0.38581
    131       2.6711      0.36478
    132       2.6852      0.28034
    133       2.6899      0.25379
    134       2.6957      0.22347
    135       2.7017      0.19349
    136       2.7083      0.16236
    137       2.7093      0.15802
    138       2.7131      0.14111
    139       2.7159      0.12969
    140       2.7194      0.11529
    141       2.7240      0.09764
    142       2.7299      0.07645
    143       2.7351      0.05930
    144       2.7442      0.03232
    145       2.7490      0.01952
    146       2.7547      0.00575
    147       2.7551      0.00481
    148       2.7601     -0.00627
    149       2.7647     -0.01524
    150       2.7767     -0.03528
    151       2.7776     -0.03662
    152       2.7800     -0.03980

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5957      2.00000
      2     -32.5885      2.00000
      3     -32.5244      2.00000
      4     -32.5209      2.00000
      5     -32.4767      2.00000
      6     -32.4753      2.00000
      7     -32.4629      2.00000
      8     -32.4615      2.00000
      9     -32.1772      2.00000
     10     -32.1692      2.00000
     11     -32.0603      2.00000
     12     -32.0378      2.00000
     13     -16.1017      2.00000
     14     -16.0963      2.00000
     15     -15.9266      2.00000
     16     -15.9212      2.00000
     17     -15.7311      2.00000
     18     -15.7296      2.00000
     19     -15.6423      2.00000
     20     -15.6368      2.00000
     21     -15.6178      2.00000
     22     -15.6153      2.00000
     23     -15.5432      2.00000
     24     -15.5412      2.00000
     25     -15.5118      2.00000
     26     -15.5067      2.00000
     27     -15.4647      2.00000
     28     -15.4619      2.00000
     29     -15.3975      2.00000
     30     -15.3935      2.00000
     31     -15.3501      2.00000
     32     -15.3452      2.00000
     33     -15.3233      2.00000
     34     -15.3214      2.00000
     35     -15.2893      2.00000
     36     -15.2873      2.00000
     37     -15.2237      2.00000
     38     -15.2153      2.00000
     39     -15.1401      2.00000
     40     -15.1383      2.00000
     41     -15.1152      2.00000
     42     -15.1104      2.00000
     43     -15.0350      2.00000
     44     -15.0208      2.00000
     45     -14.9493      2.00000
     46     -14.9408      2.00000
     47     -14.7779      2.00000
     48     -14.7700      2.00000
     49     -10.4855      2.00000
     50     -10.4762      2.00000
     51     -10.2130      2.00000
     52     -10.2049      2.00000
     53      -9.7914      2.00000
     54      -9.7881      2.00000
     55      -9.6920      2.00000
     56      -9.6900      2.00000
     57      -9.5534      2.00000
     58      -9.5210      2.00000
     59      -9.2973      2.00000
     60      -9.2863      2.00000
     61      -9.0968      2.00000
     62      -9.0838      2.00000
     63      -8.9760      2.00000
     64      -8.9742      2.00000
     65      -8.8508      2.00000
     66      -8.8294      2.00000
     67      -2.6028      2.00000
     68      -2.5867      2.00000
     69      -2.1499      2.00000
     70      -2.1454      2.00000
     71      -2.0423      2.00000
     72      -2.0342      2.00000
     73      -1.8023      2.00000
     74      -1.7942      2.00000
     75      -1.7172      2.00000
     76      -1.7145      2.00000
     77      -1.4421      2.00000
     78      -1.4238      2.00000
     79      -1.3134      2.00000
     80      -1.3030      2.00000
     81      -1.2665      2.00000
     82      -1.2590      2.00000
     83      -0.9986      2.00000
     84      -0.9959      2.00000
     85      -0.9339      2.00000
     86      -0.9326      2.00000
     87      -0.8487      2.00000
     88      -0.8336      2.00000
     89      -0.7179      2.00000
     90      -0.7104      2.00000
     91      -0.5751      2.00000
     92      -0.5623      2.00000
     93      -0.4581      2.00000
     94      -0.4427      2.00000
     95      -0.2929      2.00000
     96      -0.2864      2.00000
     97      -0.0967      2.00000
     98      -0.0891      2.00000
     99      -0.0768      2.00000
    100      -0.0633      2.00000
    101      -0.0202      2.00000
    102      -0.0017      2.00000
    103       0.0929      2.00000
    104       0.1139      2.00000
    105       0.2437      2.00000
    106       0.2603      2.00000
    107       0.3402      2.00000
    108       0.3550      2.00000
    109       0.4415      2.00000
    110       0.4480      2.00000
    111       0.5444      2.00000
    112       0.5452      2.00000
    113       0.6693      2.00000
    114       0.6913      2.00000
    115       0.8216      2.00000
    116       0.8508      2.00000
    117       1.0574      2.00000
    118       1.0784      2.00000
    119       1.2574      2.00000
    120       1.2670      2.00000
    121       2.4312      1.97389
    122       2.4345      1.96496
    123       2.5591      1.24861
    124       2.5604      1.23796
    125       2.6029      0.88158
    126       2.6043      0.86989
    127       2.6431      0.55921
    128       2.6442      0.55070
    129       2.6611      0.43058
    130       2.6620      0.42423
    131       2.6752      0.33938
    132       2.6760      0.33442
    133       2.6973      0.21510
    134       2.6989      0.20718
    135       2.7022      0.19089
    136       2.7034      0.18516
    137       2.7101      0.15434
    138       2.7109      0.15070
    139       2.7201      0.11264
    140       2.7215      0.10703
    141       2.7227      0.10262
    142       2.7240      0.09758
    143       2.7388      0.04782
    144       2.7395      0.04574
    145       2.7593     -0.00453
    146       2.7605     -0.00695
    147       2.7632     -0.01235
    148       2.7640     -0.01391
    149       2.7684     -0.02203
    150       2.7687     -0.02248
    151       2.7778     -0.03679
    152       2.7807     -0.04075


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.339 -18.231   0.036  -0.147   0.043  -0.023   0.089  -0.026
-18.231   9.374  -0.017   0.070  -0.020   0.014  -0.055   0.016
  0.036  -0.017  13.360   0.001   0.002  -6.369  -0.001  -0.001
 -0.147   0.070   0.001  13.353   0.002  -0.001  -6.352  -0.003
  0.043  -0.020   0.002   0.002  13.350  -0.001  -0.003  -6.355
 -0.023   0.014  -6.369  -0.001  -0.001  14.248   0.002   0.003
  0.089  -0.055  -0.001  -6.352  -0.003   0.002  14.232   0.003
 -0.026   0.016  -0.001  -0.003  -6.355   0.003   0.003  14.232
  0.002   0.000   0.016  -0.002   0.010  -0.007   0.000  -0.006
  0.001   0.000  -0.044   0.011  -0.002   0.020  -0.006   0.000
  0.000   0.000  -0.007  -0.056  -0.008   0.004   0.025   0.003
  0.001  -0.000  -0.002   0.014  -0.047   0.000  -0.006   0.021
 -0.004   0.001  -0.013  -0.001   0.012   0.007   0.000  -0.005
 -0.004  -0.000  -0.031   0.003  -0.019   0.015  -0.001   0.012
 -0.003  -0.000   0.085  -0.021   0.003  -0.043   0.013  -0.001
  0.002  -0.001   0.013   0.106   0.016  -0.008  -0.053  -0.007
 -0.002   0.001   0.003  -0.026   0.089  -0.001   0.014  -0.045
  0.008  -0.002   0.025   0.002  -0.022  -0.014  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001  -0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001  -0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.000  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.979  -0.054   0.002  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.054   0.614  -0.005  -0.152   0.029   0.001   0.028  -0.004  -0.011  -0.013  -0.048   0.075  -0.031  -0.001  -0.006  -0.008
  0.002  -0.005   2.021  -0.003  -0.007  -0.010   0.002   0.004   0.014  -0.081   0.012  -0.035   0.020  -0.001  -0.006   0.002
 -0.010  -0.152  -0.003   2.004   0.003   0.002   0.002  -0.003  -0.034   0.003  -0.088  -0.007  -0.002  -0.004  -0.001  -0.005
  0.003   0.029  -0.007   0.003   2.020   0.004  -0.002  -0.009  -0.003  -0.036  -0.032  -0.085   0.031  -0.002  -0.004  -0.002
 -0.001   0.001  -0.010   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.021  -0.003   0.014  -0.004  -0.001   0.003  -0.001
 -0.006   0.028   0.002   0.002  -0.002  -0.000   0.004   0.001   0.013  -0.004   0.022   0.005   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.009  -0.001   0.001   0.006   0.000   0.014   0.011   0.023  -0.007  -0.000   0.002   0.001
  0.007  -0.011   0.014  -0.034  -0.003  -0.005   0.013   0.000   0.374  -0.029   0.102   0.057   0.027   0.055  -0.005   0.018
  0.003  -0.013  -0.081   0.003  -0.036   0.021  -0.004   0.014  -0.029   0.350  -0.022   0.123   0.057  -0.005   0.052  -0.004
  0.012  -0.048   0.012  -0.088  -0.032  -0.003   0.022   0.011   0.102  -0.022   0.374   0.021   0.044   0.019  -0.004   0.050
 -0.006   0.075  -0.035  -0.007  -0.085   0.014   0.005   0.023   0.057   0.123   0.021   0.356   0.071   0.006   0.021   0.004
  0.001  -0.031   0.020  -0.002   0.031  -0.004   0.001  -0.007   0.027   0.057   0.044   0.071   0.480   0.005   0.011   0.005
  0.002  -0.001  -0.001  -0.004  -0.002  -0.001   0.002  -0.000   0.055  -0.005   0.019   0.006   0.005   0.009  -0.001   0.003
  0.001  -0.006  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.005   0.052  -0.004   0.021   0.011  -0.001   0.008  -0.001
  0.001  -0.008   0.002  -0.005  -0.002  -0.001   0.003   0.001   0.018  -0.004   0.050   0.004   0.005   0.003  -0.001   0.007
  0.000   0.011  -0.004  -0.002  -0.005   0.002   0.001   0.004   0.006   0.020   0.004   0.052   0.013   0.001   0.004   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.012   0.023  -0.020   0.028  -0.062   0.010  -0.017   0.004  -0.151  -0.021  -0.147  -0.174  -0.281  -0.023  -0.005  -0.021
  0.033  -0.472  -0.000  -0.004   0.002   0.014  -0.038  -0.009  -0.371   0.056  -0.170  -0.059   0.036  -0.059   0.013  -0.025
 -0.007   0.163  -0.152  -0.029   0.076   0.021   0.012  -0.041   0.001  -0.372   0.037  -0.261  -0.234   0.002  -0.064   0.006
 -0.000   0.123   0.020  -0.158  -0.027  -0.008   0.020   0.005   0.187  -0.006  -0.119  -0.009  -0.012   0.029  -0.004  -0.018
  0.018  -0.246   0.078   0.058  -0.132  -0.041  -0.015   0.011  -0.052  -0.268  -0.028  -0.396  -0.269  -0.008  -0.044  -0.004
  0.002  -0.029   0.055  -0.002   0.081  -0.029  -0.000  -0.032   0.027  -0.241  -0.006  -0.261  -0.241   0.004  -0.041  -0.001
 -0.018  -0.019   0.122   0.036  -0.004  -0.030  -0.020  -0.001  -0.158   0.199  -0.128   0.024   0.425  -0.028   0.035  -0.019
  0.012  -0.010   0.039  -0.033   0.070  -0.018   0.018  -0.006   0.213   0.035   0.141   0.205   0.305   0.029   0.007   0.022
 -0.037   0.513   0.003  -0.006  -0.013  -0.016   0.043   0.013   0.416  -0.074   0.185   0.076  -0.034   0.067  -0.015   0.028
  0.008  -0.177   0.181   0.036  -0.092  -0.030  -0.015   0.046   0.029   0.434  -0.067   0.301   0.248  -0.000   0.074  -0.009
  0.000  -0.108  -0.023   0.174   0.035   0.009  -0.024  -0.008  -0.231   0.017   0.178  -0.010   0.006  -0.034   0.005   0.025
 -0.020   0.274  -0.091  -0.063   0.148   0.045   0.015  -0.015   0.088   0.288  -0.032   0.468   0.294   0.011   0.048  -0.000
 -0.003   0.044  -0.066   0.004  -0.097   0.033  -0.000   0.037  -0.019   0.293   0.007   0.306   0.252  -0.004   0.048   0.001
  0.018   0.024  -0.140  -0.042   0.001   0.035   0.022   0.002   0.205  -0.219   0.114  -0.003  -0.531   0.034  -0.039   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0444: real time      0.0444
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7535: real time      0.7952
    STRESS:  cpu time      1.0798: real time      1.0868
    FORCOR:  cpu time      0.0208: real time      0.0208
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5833.94258  5835.50949-15956.14186    -4.73146     0.08276   143.05497
  Hartree 10611.10294 10594.39317 -8679.77395    -2.49540    -0.14733    78.77405
  E(xc)   -1031.41955 -1031.61331 -1035.37991    -0.00395    -0.00013     0.37422
  Local  -21404.49833-21384.30774 19694.33056     7.18553     0.04772  -222.87607
  n-local  2085.20959  2085.87469  2097.34979    -0.00133     0.09507    -1.16143
  augment  -549.36254  -547.15092  -545.00144    -0.01751    -0.01435    -0.19630
  Kinetic  3933.91007  3923.23947  3912.21527     0.16248    -0.22234     0.69855
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.40459   -10.34450     1.30911     0.09836    -0.15860    -1.33200
  in kB      -9.45605   -13.21047     1.67180     0.12562    -0.20253    -1.70103
  external pressure =       -7.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.546E+02 -.653E+02 0.664E+03   0.524E+02 0.640E+02 -.657E+03   0.190E+01 0.218E+01 -.682E+01   -.881E-02 -.369E-01 0.123E-02
   -.898E+02 -.497E+02 -.655E+03   0.860E+02 0.508E+02 0.649E+03   0.381E+01 -.101E+01 0.615E+01   -.434E-02 0.202E-01 -.857E-02
   0.794E+02 -.286E+02 -.275E+02   -.763E+02 0.313E+02 0.254E+02   -.313E+01 -.266E+01 0.218E+01   0.852E-02 -.252E-01 -.381E-01
   -.531E+02 0.646E+02 0.665E+03   0.509E+02 -.634E+02 -.658E+03   0.187E+01 -.212E+01 -.677E+01   -.611E-02 0.166E-01 0.642E-02
   -.896E+02 0.500E+02 -.660E+03   0.858E+02 -.511E+02 0.654E+03   0.389E+01 0.952E+00 0.621E+01   -.694E-02 -.255E-01 -.913E-02
   0.812E+02 0.212E+02 -.229E+02   -.781E+02 -.241E+02 0.207E+02   -.319E+01 0.299E+01 0.224E+01   0.291E-02 0.319E-02 -.316E-01
   0.143E+02 -.183E+02 0.703E+03   -.138E+02 0.176E+02 -.695E+03   -.292E+00 0.282E+00 -.707E+01   -.142E-01 -.213E-01 -.347E-01
   0.293E+02 -.253E+01 -.635E+03   -.279E+02 0.196E+01 0.628E+03   -.160E+01 0.525E+00 0.710E+01   -.730E-02 -.336E-02 -.626E-01
   0.252E+02 -.566E+01 -.146E+02   -.249E+02 0.579E+01 0.126E+02   -.440E+00 -.121E+00 0.215E+01   -.126E-01 0.112E-01 0.258E-02
   0.125E+02 0.201E+02 0.701E+03   -.121E+02 -.195E+02 -.693E+03   -.160E+00 -.311E+00 -.696E+01   0.260E-02 0.359E-01 -.298E-01
   0.263E+02 0.411E+01 -.633E+03   -.250E+02 -.355E+01 0.626E+03   -.127E+01 -.549E+00 0.720E+01   0.606E-02 -.386E-03 -.512E-01
   0.175E+02 0.106E+02 -.259E+02   -.171E+02 -.108E+02 0.243E+02   -.145E+00 0.977E-01 0.160E+01   0.180E-02 0.173E-01 0.413E-02
   -.298E+01 -.540E+02 0.375E+03   0.291E+01 0.543E+02 -.374E+03   0.804E+00 -.642E+00 -.339E+00   -.452E-02 0.360E-01 0.209E-01
   0.809E+01 -.701E+02 -.366E+03   -.763E+01 0.699E+02 0.366E+03   -.438E+00 0.991E-01 0.438E+00   -.102E-02 0.353E-01 -.203E-01
   0.265E+01 -.173E+02 0.136E+02   -.316E+01 0.170E+02 -.134E+02   0.537E+00 0.312E+00 -.159E+00   0.100E-01 0.159E-01 -.816E-01
   0.407E+01 0.540E+02 0.372E+03   -.391E+01 -.544E+02 -.372E+03   0.459E+00 0.788E+00 -.122E+00   -.851E-02 -.933E-02 0.219E-01
   0.700E+01 0.727E+02 -.362E+03   -.656E+01 -.725E+02 0.362E+03   -.556E+00 -.106E+00 0.435E+00   -.642E-02 -.121E-02 -.193E-01
   0.280E+01 0.197E+02 0.151E+02   -.326E+01 -.193E+02 -.149E+02   0.564E+00 -.426E+00 -.911E-01   -.126E-01 0.788E-02 -.833E-01
   0.492E+02 0.274E+02 0.380E+03   -.502E+02 -.270E+02 -.380E+03   0.146E+01 0.230E+00 -.569E+00   -.113E-01 -.526E-02 0.128E-01
   0.821E+02 0.388E+02 -.381E+03   -.819E+02 -.382E+02 0.381E+03   -.179E+00 -.523E+00 0.318E+00   -.241E-02 -.156E-01 -.119E-01
   -.132E+02 0.235E+02 0.346E+01   0.136E+02 -.237E+02 -.345E+01   -.394E+00 0.432E+00 -.736E-02   -.754E-02 0.972E-02 -.229E-01
   0.509E+02 -.244E+02 0.378E+03   -.518E+02 0.242E+02 -.378E+03   0.143E+01 -.376E+00 -.538E+00   -.289E-01 -.124E-01 0.185E-01
   0.832E+02 -.394E+02 -.379E+03   -.830E+02 0.389E+02 0.379E+03   -.264E+00 0.346E+00 0.135E+00   -.287E-01 0.245E-02 -.210E-01
   -.122E+02 -.282E+02 0.454E+01   0.126E+02 0.284E+02 -.464E+01   -.283E+00 -.146E+00 0.246E+00   -.320E-01 -.492E-01 -.431E-01
   -.539E+02 -.450E+02 -.254E+02   0.531E+02 0.440E+02 0.253E+02   0.614E+00 0.932E+00 0.907E-01   0.447E-01 0.212E-01 0.499E-02
   -.210E+02 -.348E+02 0.324E+03   0.220E+02 0.357E+02 -.324E+03   -.176E+01 -.153E+01 -.170E+01   0.156E-01 -.498E-01 0.169E-02
   -.583E+02 -.772E+02 -.355E+03   0.581E+02 0.761E+02 0.355E+03   0.850E-01 0.116E+01 0.142E+00   0.194E-01 0.114E-01 -.251E-04
   -.516E+02 0.431E+02 -.283E+02   0.508E+02 -.421E+02 0.282E+02   0.630E+00 -.980E+00 0.167E+00   0.170E-01 -.160E-01 0.737E-02
   -.202E+02 0.339E+02 0.324E+03   0.212E+02 -.348E+02 -.323E+03   -.179E+01 0.153E+01 -.169E+01   0.115E-01 0.511E-01 -.870E-02
   -.572E+02 0.765E+02 -.355E+03   0.571E+02 -.754E+02 0.355E+03   -.370E-01 -.110E+01 0.109E+00   0.598E-02 -.244E-01 0.438E-02
 -----------------------------------------------------------------------------------------------
   -.207E+01 -.251E+00 -.357E+01   -.284E-13 0.853E-13 -.341E-12   0.213E+01 0.257E+00 0.407E+01   -.582E-01 -.551E-03 -.471E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.326873      0.812036      0.087336
      1.75437      4.50781      4.28232        -0.040643      0.089564     -0.027473
      5.54435      3.25335      2.29825         0.016804      0.024041      0.067265
      5.59290     10.85131      0.43811        -0.347868     -0.832628      0.088584
      5.44261     10.83032      4.29541         0.084095     -0.164158     -0.012357
      1.83216     12.07285      2.28896        -0.046248      0.121840      0.015524
      0.94817      0.63679      0.43811         0.157576     -0.411564      0.555068
      0.92758      0.58313      4.09838        -0.133631     -0.049174     -0.103345
      6.50704      7.03453      2.27643        -0.121791      0.026490      0.100936
      4.66562     14.69641      0.43811         0.183609      0.372833      0.637378
      4.63362     14.75397      4.09038        -0.021474      0.007635     -0.071474
      2.75969      8.31533      2.31952         0.181496     -0.079016     -0.015324
      1.06958      7.21918      0.43811         0.732500     -0.289626      0.122189
      1.18083      7.13439      4.18044         0.026547     -0.073221      0.019815
      6.26717      0.49566      2.25426         0.031674     -0.025537      0.036389
      4.78703      8.11402      0.43811         0.610696      0.365962      0.177872
      4.93457      8.19564      4.15752        -0.117432      0.129984      0.079677
      2.54503     14.84262      2.24592         0.090080     -0.063847      0.067497
      2.71433     10.43072      0.43811         0.458923      0.573896     -0.140213
      2.76673     10.72704      4.39721         0.037833      0.025848      0.105092
      4.68215     12.57742      2.30444        -0.029547      0.242330     -0.024542
      6.43178      4.90248      0.43811         0.463710     -0.629690     -0.128115
      6.51670      4.59877      4.41041        -0.013918     -0.141301      0.017009
      0.95696      2.73440      2.28402         0.035803     -0.039322      0.102303
      3.57335      5.33835      2.38226        -0.126246     -0.031302      0.023191
      3.75909      2.19525      0.43811        -0.766216     -0.661621     -1.043580
      3.30553      1.81340      4.82288        -0.048790      0.082694      0.154289
      7.28162     10.01309      2.38859        -0.079143     -0.019514      0.028872
      0.04164     13.13795      0.43811        -0.790567      0.663942     -1.043357
     -0.41762     13.53350      4.85517        -0.100957     -0.027573      0.123494
 -----------------------------------------------------------------------------------
    total drift:                                0.002827      0.005572      0.024683


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.94374533 eV

  energy  without entropy=     -189.53431574  energy(sigma->0) =     -189.80726880
 
 d Force = 0.1327921E-01[-0.361E-02, 0.302E-01]  d Energy = 0.1303034E-01 0.249E-03
 d Force = 0.4251138E+02[ 0.418E+02, 0.432E+02]  d Ewald  = 0.4250896E+02 0.242E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0249: real time      0.0249


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.40459      0.09836     -1.33200
      0.09836    -10.34450     -0.15860
     -1.33200     -0.15860      1.30911
  FORCES: max atom, RMS     0.245355    0.118800
  FORCE total and by dimension    0.650694    0.242330
  Stress total and by dimension   12.929367   10.344499


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0168
    FEWALD:  cpu time      0.0006: real time      0.0006
    ORTHCH:  cpu time      0.1951: real time      0.1951
     LOOP+:  cpu time     75.6923: real time     76.2124


--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0211
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8967: real time      1.9025
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9662: real time      1.9726

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.7519208E-01  (-0.1274608E+01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7545477 magnetization 

 Broyden mixing:
  rms(total) = 0.21253E+00    rms(broyden)= 0.21250E+00
  rms(prec ) = 0.22127E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12500.31506835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04303813
  PAW double counting   =     19737.81082572   -19404.69854446
  entropy T*S    EENTRO =        -0.40965017
  eigenvalues    EBANDS =     -2253.53323958
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.86856108 eV

  energy without entropy =     -189.45891091  energy(sigma->0) =     -189.73201103


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0324: real time      0.0330
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.7503: real time      2.7516
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8337: real time      2.8356

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.5443580E+00  (-0.3104477E+00)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.2133820 magnetization 

 Broyden mixing:
  rms(total) = 0.15475E+01    rms(broyden)= 0.15474E+01
  rms(prec ) = 0.21675E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0477
  0.0477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12500.06008737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03965089
  PAW double counting   =     19754.86439896   -19421.76221122
  entropy T*S    EENTRO =        -0.41889739
  eigenvalues    EBANDS =     -2254.30985055
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.41291905 eV

  energy without entropy =     -189.99402166  energy(sigma->0) =     -190.27328659


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1662: real time      3.1672
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2367: real time      3.2492

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.2701885E+00  (-0.3284701E+00)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.6125337 magnetization 

 Broyden mixing:
  rms(total) = 0.96772E+00    rms(broyden)= 0.96749E+00
  rms(prec ) = 0.13391E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0751
  0.1229  0.0273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12500.28031343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04728290
  PAW double counting   =     19755.13171855   -19422.06504259
  entropy T*S    EENTRO =        -0.30879076
  eigenvalues    EBANDS =     -2253.90166285
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14273055 eV

  energy without entropy =     -189.83393980  energy(sigma->0) =     -190.03980030


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0279: real time      0.0283
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1686: real time      3.1699
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2456: real time      3.2474

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.2348301E-01  (-0.2979524E+00)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4970538 magnetization 

 Broyden mixing:
  rms(total) = 0.11444E+01    rms(broyden)= 0.11442E+01
  rms(prec ) = 0.15715E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1220
  0.3078  0.0290  0.0290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12500.27575276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04794633
  PAW double counting   =     19755.21822488   -19422.17965103
  entropy T*S    EENTRO =        -0.33884184
  eigenvalues    EBANDS =     -2253.87221677
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.16621356 eV

  energy without entropy =     -189.82737171  energy(sigma->0) =     -190.05326628


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0022: real time      3.0034
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0721: real time      3.0850

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.1277494E+00  (-0.4014049E+00)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.5823277 magnetization 

 Broyden mixing:
  rms(total) = 0.12432E+01    rms(broyden)= 0.12431E+01
  rms(prec ) = 0.17150E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2096
  0.7329  0.0405  0.0405  0.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12500.66917170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05675144
  PAW double counting   =     19755.65972209   -19422.69573647
  entropy T*S    EENTRO =        -0.28067345
  eigenvalues    EBANDS =     -2253.59893249
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.29396294 eV

  energy without entropy =     -190.01328950  energy(sigma->0) =     -190.20040513


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9004: real time      2.9020
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0430: real time      0.0430
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9703: real time      2.9833

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.1624191E+00  (-0.2437212E+00)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.9793037 magnetization 

 Broyden mixing:
  rms(total) = 0.91906E+00    rms(broyden)= 0.91883E+00
  rms(prec ) = 0.12696E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1821
  0.7671  0.0411  0.0411  0.0245  0.0367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12501.94599073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08440084
  PAW double counting   =     19756.90224511   -19424.14896460
  entropy T*S    EENTRO =        -0.25633849
  eigenvalues    EBANDS =     -2252.00097362
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.13154385 eV

  energy without entropy =     -189.87520537  energy(sigma->0) =     -190.04609769


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9417: real time      2.9745
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0113: real time      3.0556

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1374749E+00  (-0.9792518E-01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.9729264 magnetization 

 Broyden mixing:
  rms(total) = 0.42460E+00    rms(broyden)= 0.42438E+00
  rms(prec ) = 0.58336E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1671
  0.7725  0.0916  0.0408  0.0408  0.0241  0.0330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12502.05756329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.08429111
  PAW double counting   =     19756.77517934   -19424.03258981
  entropy T*S    EENTRO =        -0.36831435
  eigenvalues    EBANDS =     -2251.62914959
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.99406896 eV

  energy without entropy =     -189.62575461  energy(sigma->0) =     -189.87129751


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0341
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8844: real time      2.8861
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9556: real time      2.9701

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.1862988E-01  (-0.5228601E-01)
 number of electron     252.0000019 magnetization 
 augmentation part      -29.1008663 magnetization 

 Broyden mixing:
  rms(total) = 0.46101E+00    rms(broyden)= 0.46092E+00
  rms(prec ) = 0.64815E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1794
  0.7331  0.3443  0.0420  0.0420  0.0443  0.0236  0.0266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12501.81864754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07909125
  PAW double counting   =     19756.24891729   -19423.47935581
  entropy T*S    EENTRO =        -0.31104485
  eigenvalues    EBANDS =     -2251.96573683
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01269884 eV

  energy without entropy =     -189.70165399  energy(sigma->0) =     -189.90901723


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7971: real time      2.7983
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8684: real time      2.8803

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.3564172E-01  (-0.2332080E-01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.8509654 magnetization 

 Broyden mixing:
  rms(total) = 0.20303E+00    rms(broyden)= 0.20292E+00
  rms(prec ) = 0.27027E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1613
  0.7201  0.3498  0.0423  0.0423  0.0435  0.0435  0.0235  0.0260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12500.01288274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05710331
  PAW double counting   =     19753.80502350   -19420.90491498
  entropy T*S    EENTRO =        -0.39757311
  eigenvalues    EBANDS =     -2253.75789074
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.97705712 eV

  energy without entropy =     -189.57948401  energy(sigma->0) =     -189.84453275


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8926: real time      2.8939
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9626: real time      2.9756

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.7739631E-02  (-0.5234227E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.8614386 magnetization 

 Broyden mixing:
  rms(total) = 0.11053E+00    rms(broyden)= 0.11050E+00
  rms(prec ) = 0.14431E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1640
  0.6969  0.2723  0.2723  0.0418  0.0418  0.0554  0.0458  0.0235  0.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.93012638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05458977
  PAW double counting   =     19753.52961585   -19420.61454143
  entropy T*S    EENTRO =        -0.39527369
  eigenvalues    EBANDS =     -2253.84765925
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96931749 eV

  energy without entropy =     -189.57404380  energy(sigma->0) =     -189.83755960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0322
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0618: real time      3.0628
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1324: real time      3.1450

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.8409330E-02  (-0.6587702E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.8249235 magnetization 

 Broyden mixing:
  rms(total) = 0.23993E+00    rms(broyden)= 0.23989E+00
  rms(prec ) = 0.31420E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2081
  0.6218  0.6218  0.5615  0.0419  0.0419  0.0588  0.0458  0.0235  0.0262  0.0382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.63566812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05202439
  PAW double counting   =     19753.16228030   -19420.22932245
  entropy T*S    EENTRO =        -0.39823182
  eigenvalues    EBANDS =     -2254.16288674
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.97772682 eV

  energy without entropy =     -189.57949500  energy(sigma->0) =     -189.84498288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0282: real time      0.0288
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8615: real time      2.8632
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9393: real time      2.9415

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.9478746E-02  (-0.4463082E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7795039 magnetization 

 Broyden mixing:
  rms(total) = 0.10664E+00    rms(broyden)= 0.10659E+00
  rms(prec ) = 0.13876E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2038
  0.6672  0.6672  0.5385  0.0898  0.0419  0.0419  0.0577  0.0235  0.0262  0.0471
  0.0408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.37700997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04322186
  PAW double counting   =     19751.92544015   -19418.92568217
  entropy T*S    EENTRO =        -0.41095332
  eigenvalues    EBANDS =     -2254.45734225
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96824808 eV

  energy without entropy =     -189.55729475  energy(sigma->0) =     -189.83126364


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0319
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9665: real time      2.9677
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0375: real time      3.0505

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.6488395E-03  (-0.2190815E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7752610 magnetization 

 Broyden mixing:
  rms(total) = 0.91129E-01    rms(broyden)= 0.91107E-01
  rms(prec ) = 0.11637E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2833
  1.0341  1.0341  0.5022  0.5022  0.0419  0.0419  0.0602  0.0235  0.0262  0.0471
  0.0471  0.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.33949480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04192109
  PAW double counting   =     19751.63803458   -19418.62631587
  entropy T*S    EENTRO =        -0.40822452
  eigenvalues    EBANDS =     -2254.50759735
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96759924 eV

  energy without entropy =     -189.55937471  energy(sigma->0) =     -189.83152440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0322
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8390: real time      2.8431
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9100: real time      2.9260

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.2539643E-02  (-0.3225683E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7371017 magnetization 

 Broyden mixing:
  rms(total) = 0.13235E+00    rms(broyden)= 0.13232E+00
  rms(prec ) = 0.17180E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2847
  1.1416  1.1416  0.5169  0.5169  0.0419  0.0419  0.0235  0.0262  0.0592  0.0592
  0.0466  0.0466  0.0390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.28093992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03760039
  PAW double counting   =     19749.96927513   -19416.91582414
  entropy T*S    EENTRO =        -0.41450237
  eigenvalues    EBANDS =     -2254.59982559
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.97013888 eV

  energy without entropy =     -189.55563651  energy(sigma->0) =     -189.83197142


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9231: real time      2.9359
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9936: real time      3.0175

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.3439628E-02  (-0.2404361E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7338423 magnetization 

 Broyden mixing:
  rms(total) = 0.58605E-01    rms(broyden)= 0.58582E-01
  rms(prec ) = 0.75392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3119
  1.2804  1.2804  0.5275  0.5275  0.3623  0.0419  0.0419  0.0235  0.0262  0.0620
  0.0620  0.0389  0.0459  0.0459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.16377937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03675772
  PAW double counting   =     19749.36082609   -19416.29540489
  entropy T*S    EENTRO =        -0.41508193
  eigenvalues    EBANDS =     -2254.72409451
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96669925 eV

  energy without entropy =     -189.55161732  energy(sigma->0) =     -189.82833861


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0306
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9895: real time      3.0029
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0592: real time      3.0832

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.1812969E-02  (-0.1855568E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7281412 magnetization 

 Broyden mixing:
  rms(total) = 0.10018E+00    rms(broyden)= 0.10016E+00
  rms(prec ) = 0.13095E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3580
  1.5752  1.5752  0.6569  0.6569  0.4613  0.0419  0.0419  0.0235  0.0262  0.0628
  0.0587  0.0587  0.0461  0.0461  0.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.10462006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03651125
  PAW double counting   =     19748.61546359   -19415.54240207
  entropy T*S    EENTRO =        -0.41621347
  eigenvalues    EBANDS =     -2254.79132909
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96851222 eV

  energy without entropy =     -189.55229875  energy(sigma->0) =     -189.82977440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0327
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8426: real time      2.8503
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9148: real time      2.9340

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.1333501E-02  (-0.1546232E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7272211 magnetization 

 Broyden mixing:
  rms(total) = 0.82798E-01    rms(broyden)= 0.82786E-01
  rms(prec ) = 0.11214E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3840
  1.7161  1.7161  0.7099  0.7099  0.4233  0.4233  0.0419  0.0419  0.0235  0.0262
  0.0629  0.0590  0.0590  0.0460  0.0460  0.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.09619498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03669250
  PAW double counting   =     19746.99378705   -19413.90584098
  entropy T*S    EENTRO =        -0.41683897
  eigenvalues    EBANDS =     -2254.81286098
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96717872 eV

  energy without entropy =     -189.55033975  energy(sigma->0) =     -189.82823240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7314: real time      2.7329
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8028: real time      2.8157

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.4050732E-03  (-0.9315024E-03)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7310824 magnetization 

 Broyden mixing:
  rms(total) = 0.79595E-01    rms(broyden)= 0.79587E-01
  rms(prec ) = 0.10491E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4063
  1.8846  1.8846  0.8148  0.8148  0.4907  0.4907  0.0805  0.0419  0.0419  0.0235
  0.0262  0.0631  0.0591  0.0591  0.0389  0.0460  0.0460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.13308350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03765417
  PAW double counting   =     19746.19539834   -19413.10700253
  entropy T*S    EENTRO =        -0.41704131
  eigenvalues    EBANDS =     -2254.77758659
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96758379 eV

  energy without entropy =     -189.55054248  energy(sigma->0) =     -189.82857002


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0383: real time      0.0413
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time      2.5941: real time      2.5973
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.6853: real time      2.6914

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.1078764E-02  (-0.6013018E-03)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7387457 magnetization 

 Broyden mixing:
  rms(total) = 0.47506E-01    rms(broyden)= 0.47498E-01
  rms(prec ) = 0.61505E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4767
  2.8981  1.6247  0.9366  0.9366  0.5854  0.5854  0.4886  0.0809  0.0419  0.0419
  0.0235  0.0262  0.0629  0.0590  0.0590  0.0389  0.0460  0.0460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.19359298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03935101
  PAW double counting   =     19745.05757070   -19411.96939944
  entropy T*S    EENTRO =        -0.41593814
  eigenvalues    EBANDS =     -2254.71857382
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96650503 eV

  energy without entropy =     -189.55056689  energy(sigma->0) =     -189.82785898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0382: real time      0.0520
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.6417: real time      2.6942
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7303: real time      2.7966

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.2154802E-03  (-0.1724730E-03)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7493581 magnetization 

 Broyden mixing:
  rms(total) = 0.30454E-01    rms(broyden)= 0.30451E-01
  rms(prec ) = 0.39834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5438
  3.7509  1.4431  1.0746  1.0746  0.7065  0.7065  0.5246  0.5246  0.0809  0.0419
  0.0419  0.0235  0.0262  0.0629  0.0590  0.0590  0.0389  0.0460  0.0460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.29057630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04250184
  PAW double counting   =     19743.17319182   -19410.08521700
  entropy T*S    EENTRO =        -0.41380525
  eigenvalues    EBANDS =     -2254.62646231
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96628955 eV

  energy without entropy =     -189.55248430  energy(sigma->0) =     -189.82835447


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0321: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0264: real time      2.0331
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.1090: real time      2.1162

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.8218791E-04  (-0.6025352E-04)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7569986 magnetization 

 Broyden mixing:
  rms(total) = 0.16438E-01    rms(broyden)= 0.16435E-01
  rms(prec ) = 0.21133E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5979
  4.1801  1.2979  1.2979  1.3146  0.8057  0.8057  0.5998  0.5998  0.5307  0.0809
  0.0419  0.0419  0.0235  0.0262  0.0629  0.0590  0.0590  0.0389  0.0460  0.0460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.38847666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04445897
  PAW double counting   =     19742.09657897   -19409.01058749
  entropy T*S    EENTRO =        -0.41212154
  eigenvalues    EBANDS =     -2254.53013724
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96620736 eV

  energy without entropy =     -189.55408582  energy(sigma->0) =     -189.82883351


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7236: real time      1.7249
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7936: real time      1.8056

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1682430E-04  (-0.2650802E-04)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7591595 magnetization 

 Broyden mixing:
  rms(total) = 0.12906E-01    rms(broyden)= 0.12904E-01
  rms(prec ) = 0.17171E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6449
  4.5071  1.6487  1.6487  1.0912  0.8770  0.8770  0.6545  0.6545  0.5289  0.5289
  0.0809  0.0419  0.0419  0.0235  0.0262  0.0629  0.0590  0.0590  0.0389  0.0460
  0.0460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.42721807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04515575
  PAW double counting   =     19741.61752690   -19408.53584016
  entropy T*S    EENTRO =        -0.41254606
  eigenvalues    EBANDS =     -2254.48734651
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96619054 eV

  energy without entropy =     -189.55364447  energy(sigma->0) =     -189.82867518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0298
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6387: real time      1.6392
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6637: real time      1.6743

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4962199E-05  (-0.9258436E-05)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7591595 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4311.93881358
  -Hartree energ DENC   =    -12499.44015272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04518763
  PAW double counting   =     19741.52083980   -19408.44242530
  entropy T*S    EENTRO =        -0.41220037
  eigenvalues    EBANDS =     -2254.47151224
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.96618557 eV

  energy without entropy =     -189.55398520  energy(sigma->0) =     -189.82878545


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8589       2 -81.8588       3 -81.7975       4 -81.8570       5 -81.8563
       6 -81.7923       7 -81.7579       8 -81.7793       9 -81.8504      10 -81.7601
      11 -81.7759      12 -81.8607      13 -88.3425      14 -88.4148      15 -89.8083
      16 -88.3185      17 -88.4308      18 -89.8084      19 -88.4776      20 -88.5289
      21 -89.5519      22 -88.4734      23 -88.5064      24 -89.5478      25 -89.0539
      26 -88.9271      27 -88.8767      28 -89.0538      29 -88.9283      30 -88.8478
 
 
 
 E-fermi :   2.5877     XC(G=0):  -6.7559     alpha+bet : -7.7536

 Fermi energy:         2.5877246592

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6103      2.00000
      2     -32.5765      2.00000
      3     -32.5288      2.00000
      4     -32.5233      2.00000
      5     -32.4912      2.00000
      6     -32.4733      2.00000
      7     -32.4692      2.00000
      8     -32.4479      2.00000
      9     -32.1767      2.00000
     10     -32.1701      2.00000
     11     -32.0787      2.00000
     12     -32.0392      2.00000
     13     -16.1685      2.00000
     14     -16.0857      2.00000
     15     -15.9453      2.00000
     16     -15.8627      2.00000
     17     -15.7738      2.00000
     18     -15.7522      2.00000
     19     -15.7302      2.00000
     20     -15.7231      2.00000
     21     -15.6185      2.00000
     22     -15.5955      2.00000
     23     -15.5704      2.00000
     24     -15.5297      2.00000
     25     -15.4751      2.00000
     26     -15.4706      2.00000
     27     -15.4548      2.00000
     28     -15.4456      2.00000
     29     -15.4002      2.00000
     30     -15.3596      2.00000
     31     -15.3470      2.00000
     32     -15.3342      2.00000
     33     -15.3306      2.00000
     34     -15.3059      2.00000
     35     -15.2818      2.00000
     36     -15.2697      2.00000
     37     -15.2437      2.00000
     38     -15.1965      2.00000
     39     -15.1941      2.00000
     40     -15.1817      2.00000
     41     -15.1660      2.00000
     42     -15.0760      2.00000
     43     -15.0714      2.00000
     44     -15.0292      2.00000
     45     -14.8821      2.00000
     46     -14.8644      2.00000
     47     -14.8200      2.00000
     48     -14.6890      2.00000
     49     -10.6128      2.00000
     50     -10.4937      2.00000
     51     -10.2334      2.00000
     52     -10.2264      2.00000
     53      -9.9132      2.00000
     54      -9.7659      2.00000
     55      -9.7221      2.00000
     56      -9.6462      2.00000
     57      -9.6302      2.00000
     58      -9.4148      2.00000
     59      -9.4030      2.00000
     60      -9.2914      2.00000
     61      -9.0947      2.00000
     62      -9.0494      2.00000
     63      -9.0368      2.00000
     64      -8.9303      2.00000
     65      -8.7922      2.00000
     66      -8.6995      2.00000
     67      -2.5682      2.00000
     68      -2.4472      2.00000
     69      -2.3192      2.00000
     70      -2.2581      2.00000
     71      -1.9891      2.00000
     72      -1.9660      2.00000
     73      -1.8026      2.00000
     74      -1.6990      2.00000
     75      -1.6609      2.00000
     76      -1.6540      2.00000
     77      -1.5036      2.00000
     78      -1.4525      2.00000
     79      -1.2480      2.00000
     80      -1.2308      2.00000
     81      -1.1898      2.00000
     82      -1.1180      2.00000
     83      -1.0437      2.00000
     84      -0.9371      2.00000
     85      -0.9000      2.00000
     86      -0.8380      2.00000
     87      -0.7727      2.00000
     88      -0.6902      2.00000
     89      -0.6593      2.00000
     90      -0.6009      2.00000
     91      -0.5568      2.00000
     92      -0.5061      2.00000
     93      -0.4913      2.00000
     94      -0.4212      2.00000
     95      -0.3401      2.00000
     96      -0.2629      2.00000
     97      -0.2209      2.00000
     98      -0.2058      2.00000
     99      -0.1667      2.00000
    100      -0.0888      2.00000
    101      -0.0671      2.00000
    102       0.0014      2.00000
    103       0.0682      2.00000
    104       0.0790      2.00000
    105       0.2228      2.00000
    106       0.2535      2.00000
    107       0.2584      2.00000
    108       0.2712      2.00000
    109       0.3756      2.00000
    110       0.4357      2.00000
    111       0.4600      2.00000
    112       0.5464      2.00000
    113       0.5794      2.00000
    114       0.5888      2.00000
    115       0.6976      2.00000
    116       0.8123      2.00000
    117       0.9400      2.00000
    118       1.0206      2.00000
    119       1.2692      2.00000
    120       1.3413      2.00000
    121       2.0702      2.00155
    122       2.5149      1.57322
    123       2.5450      1.35286
    124       2.5654      1.18738
    125       2.5864      1.01079
    126       2.6328      0.62908
    127       2.6388      0.58287
    128       2.6470      0.52229
    129       2.6547      0.46715
    130       2.6635      0.40660
    131       2.6742      0.33846
    132       2.6830      0.28628
    133       2.6862      0.26817
    134       2.6888      0.25383
    135       2.6997      0.19745
    136       2.7036      0.17871
    137       2.7082      0.15784
    138       2.7095      0.15192
    139       2.7164      0.12309
    140       2.7223      0.09997
    141       2.7235      0.09530
    142       2.7321      0.06559
    143       2.7322      0.06514
    144       2.7456      0.02541
    145       2.7498      0.01480
    146       2.7520      0.00931
    147       2.7620     -0.01230
    148       2.7631     -0.01444
    149       2.7642     -0.01643
    150       2.7718     -0.02947
    151       2.7754     -0.03494
    152       2.7776     -0.03811

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6055      2.00000
      2     -32.5814      2.00000
      3     -32.5288      2.00000
      4     -32.5233      2.00000
      5     -32.4865      2.00000
      6     -32.4735      2.00000
      7     -32.4689      2.00000
      8     -32.4530      2.00000
      9     -32.1768      2.00000
     10     -32.1703      2.00000
     11     -32.0747      2.00000
     12     -32.0433      2.00000
     13     -16.1472      2.00000
     14     -16.0734      2.00000
     15     -15.9495      2.00000
     16     -15.8848      2.00000
     17     -15.7606      2.00000
     18     -15.7276      2.00000
     19     -15.7219      2.00000
     20     -15.6935      2.00000
     21     -15.5860      2.00000
     22     -15.5832      2.00000
     23     -15.5642      2.00000
     24     -15.5518      2.00000
     25     -15.5003      2.00000
     26     -15.4726      2.00000
     27     -15.4691      2.00000
     28     -15.4474      2.00000
     29     -15.4144      2.00000
     30     -15.3590      2.00000
     31     -15.3468      2.00000
     32     -15.3395      2.00000
     33     -15.3308      2.00000
     34     -15.3223      2.00000
     35     -15.2873      2.00000
     36     -15.2564      2.00000
     37     -15.2501      2.00000
     38     -15.2213      2.00000
     39     -15.1719      2.00000
     40     -15.1668      2.00000
     41     -15.1444      2.00000
     42     -15.0906      2.00000
     43     -15.0795      2.00000
     44     -15.0182      2.00000
     45     -14.9082      2.00000
     46     -14.8989      2.00000
     47     -14.8128      2.00000
     48     -14.7285      2.00000
     49     -10.5560      2.00000
     50     -10.4791      2.00000
     51     -10.2253      2.00000
     52     -10.2176      2.00000
     53      -9.8787      2.00000
     54      -9.7697      2.00000
     55      -9.7030      2.00000
     56      -9.6525      2.00000
     57      -9.6305      2.00000
     58      -9.4265      2.00000
     59      -9.3691      2.00000
     60      -9.2737      2.00000
     61      -9.1099      2.00000
     62      -9.0797      2.00000
     63      -9.0154      2.00000
     64      -8.9422      2.00000
     65      -8.8390      2.00000
     66      -8.7522      2.00000
     67      -2.6120      2.00000
     68      -2.4919      2.00000
     69      -2.2549      2.00000
     70      -2.2233      2.00000
     71      -1.9910      2.00000
     72      -1.9663      2.00000
     73      -1.8267      2.00000
     74      -1.7519      2.00000
     75      -1.7112      2.00000
     76      -1.6249      2.00000
     77      -1.5061      2.00000
     78      -1.4433      2.00000
     79      -1.2973      2.00000
     80      -1.2878      2.00000
     81      -1.2122      2.00000
     82      -1.1769      2.00000
     83      -1.0962      2.00000
     84      -0.9575      2.00000
     85      -0.8822      2.00000
     86      -0.8270      2.00000
     87      -0.8009      2.00000
     88      -0.7456      2.00000
     89      -0.7002      2.00000
     90      -0.6547      2.00000
     91      -0.5443      2.00000
     92      -0.5112      2.00000
     93      -0.4758      2.00000
     94      -0.4610      2.00000
     95      -0.3680      2.00000
     96      -0.3396      2.00000
     97      -0.2296      2.00000
     98      -0.1797      2.00000
     99      -0.0967      2.00000
    100      -0.0712      2.00000
    101       0.0122      2.00000
    102       0.0424      2.00000
    103       0.0812      2.00000
    104       0.1087      2.00000
    105       0.2226      2.00000
    106       0.2296      2.00000
    107       0.2514      2.00000
    108       0.3341      2.00000
    109       0.4141      2.00000
    110       0.4425      2.00000
    111       0.4679      2.00000
    112       0.5076      2.00000
    113       0.6319      2.00000
    114       0.6797      2.00000
    115       0.8011      2.00000
    116       0.8595      2.00000
    117       0.9681      2.00000
    118       1.0863      2.00000
    119       1.2048      2.00000
    120       1.2887      2.00000
    121       2.2304      2.02989
    122       2.4852      1.75405
    123       2.5223      1.52239
    124       2.5978      0.91452
    125       2.6009      0.88838
    126       2.6329      0.62835
    127       2.6342      0.61805
    128       2.6502      0.49885
    129       2.6597      0.43237
    130       2.6633      0.40813
    131       2.6723      0.35022
    132       2.6812      0.29664
    133       2.6908      0.24332
    134       2.6951      0.22050
    135       2.6971      0.21029
    136       2.7070      0.16333
    137       2.7077      0.15997
    138       2.7108      0.14641
    139       2.7152      0.12768
    140       2.7186      0.11432
    141       2.7199      0.10898
    142       2.7248      0.09068
    143       2.7373      0.04905
    144       2.7455      0.02562
    145       2.7466      0.02276
    146       2.7561     -0.00007
    147       2.7598     -0.00786
    148       2.7628     -0.01372
    149       2.7686     -0.02425
    150       2.7700     -0.02670
    151       2.7719     -0.02963
    152       2.7730     -0.03135

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5960      2.00000
      2     -32.5908      2.00000
      3     -32.5287      2.00000
      4     -32.5232      2.00000
      5     -32.4797      2.00000
      6     -32.4743      2.00000
      7     -32.4671      2.00000
      8     -32.4606      2.00000
      9     -32.1769      2.00000
     10     -32.1703      2.00000
     11     -32.0693      2.00000
     12     -32.0488      2.00000
     13     -16.1013      2.00000
     14     -16.0963      2.00000
     15     -15.9249      2.00000
     16     -15.9209      2.00000
     17     -15.7372      2.00000
     18     -15.7346      2.00000
     19     -15.6454      2.00000
     20     -15.6408      2.00000
     21     -15.6184      2.00000
     22     -15.6165      2.00000
     23     -15.5433      2.00000
     24     -15.5419      2.00000
     25     -15.4969      2.00000
     26     -15.4958      2.00000
     27     -15.4795      2.00000
     28     -15.4748      2.00000
     29     -15.3931      2.00000
     30     -15.3893      2.00000
     31     -15.3515      2.00000
     32     -15.3499      2.00000
     33     -15.3275      2.00000
     34     -15.3253      2.00000
     35     -15.2945      2.00000
     36     -15.2917      2.00000
     37     -15.2390      2.00000
     38     -15.2333      2.00000
     39     -15.1431      2.00000
     40     -15.1420      2.00000
     41     -15.1132      2.00000
     42     -15.1091      2.00000
     43     -15.0387      2.00000
     44     -15.0283      2.00000
     45     -14.9582      2.00000
     46     -14.9521      2.00000
     47     -14.7870      2.00000
     48     -14.7799      2.00000
     49     -10.4868      2.00000
     50     -10.4782      2.00000
     51     -10.2162      2.00000
     52     -10.2095      2.00000
     53      -9.7955      2.00000
     54      -9.7938      2.00000
     55      -9.6947      2.00000
     56      -9.6914      2.00000
     57      -9.5450      2.00000
     58      -9.5167      2.00000
     59      -9.3072      2.00000
     60      -9.2947      2.00000
     61      -9.0987      2.00000
     62      -9.0924      2.00000
     63      -8.9892      2.00000
     64      -8.9826      2.00000
     65      -8.8553      2.00000
     66      -8.8358      2.00000
     67      -2.6023      2.00000
     68      -2.5889      2.00000
     69      -2.1456      2.00000
     70      -2.1401      2.00000
     71      -2.0525      2.00000
     72      -2.0450      2.00000
     73      -1.8045      2.00000
     74      -1.7993      2.00000
     75      -1.6912      2.00000
     76      -1.6861      2.00000
     77      -1.4880      2.00000
     78      -1.4786      2.00000
     79      -1.3354      2.00000
     80      -1.3233      2.00000
     81      -1.2638      2.00000
     82      -1.2545      2.00000
     83      -1.0304      2.00000
     84      -1.0123      2.00000
     85      -0.9107      2.00000
     86      -0.8994      2.00000
     87      -0.7855      2.00000
     88      -0.7753      2.00000
     89      -0.7263      2.00000
     90      -0.7118      2.00000
     91      -0.5497      2.00000
     92      -0.5443      2.00000
     93      -0.4464      2.00000
     94      -0.4354      2.00000
     95      -0.3170      2.00000
     96      -0.3088      2.00000
     97      -0.1817      2.00000
     98      -0.1619      2.00000
     99      -0.0687      2.00000
    100      -0.0556      2.00000
    101      -0.0223      2.00000
    102      -0.0165      2.00000
    103       0.0872      2.00000
    104       0.0951      2.00000
    105       0.1902      2.00000
    106       0.2067      2.00000
    107       0.3402      2.00000
    108       0.3438      2.00000
    109       0.4568      2.00000
    110       0.4646      2.00000
    111       0.5573      2.00000
    112       0.5610      2.00000
    113       0.6888      2.00000
    114       0.7050      2.00000
    115       0.8193      2.00000
    116       0.8363      2.00000
    117       1.0388      2.00000
    118       1.0637      2.00000
    119       1.2475      2.00000
    120       1.2540      2.00000
    121       2.4284      1.97841
    122       2.4307      1.97240
    123       2.5616      1.21882
    124       2.5625      1.21191
    125       2.5994      0.90118
    126       2.6006      0.89170
    127       2.6490      0.50776
    128       2.6499      0.50093
    129       2.6596      0.43333
    130       2.6606      0.42658
    131       2.6725      0.34878
    132       2.6736      0.34231
    133       2.6935      0.22895
    134       2.6952      0.22008
    135       2.6994      0.19893
    136       2.7011      0.19066
    137       2.7041      0.17643
    138       2.7054      0.17074
    139       2.7154      0.12712
    140       2.7174      0.11903
    141       2.7301      0.07212
    142       2.7318      0.06635
    143       2.7377      0.04786
    144       2.7378      0.04741
    145       2.7577     -0.00354
    146       2.7581     -0.00437
    147       2.7621     -0.01252
    148       2.7627     -0.01351
    149       2.7677     -0.02277
    150       2.7684     -0.02398
    151       2.7738     -0.03265
    152       2.7756     -0.03527

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6102      2.00000
      2     -32.5766      2.00000
      3     -32.5288      2.00000
      4     -32.5233      2.00000
      5     -32.4911      2.00000
      6     -32.4732      2.00000
      7     -32.4692      2.00000
      8     -32.4480      2.00000
      9     -32.1767      2.00000
     10     -32.1701      2.00000
     11     -32.0786      2.00000
     12     -32.0392      2.00000
     13     -16.1686      2.00000
     14     -16.0854      2.00000
     15     -15.9458      2.00000
     16     -15.8623      2.00000
     17     -15.7726      2.00000
     18     -15.7466      2.00000
     19     -15.7315      2.00000
     20     -15.7140      2.00000
     21     -15.6238      2.00000
     22     -15.6017      2.00000
     23     -15.5798      2.00000
     24     -15.5567      2.00000
     25     -15.4741      2.00000
     26     -15.4678      2.00000
     27     -15.4472      2.00000
     28     -15.4014      2.00000
     29     -15.3920      2.00000
     30     -15.3713      2.00000
     31     -15.3493      2.00000
     32     -15.3456      2.00000
     33     -15.3372      2.00000
     34     -15.3129      2.00000
     35     -15.2929      2.00000
     36     -15.2779      2.00000
     37     -15.2275      2.00000
     38     -15.2171      2.00000
     39     -15.1828      2.00000
     40     -15.1644      2.00000
     41     -15.1500      2.00000
     42     -15.0759      2.00000
     43     -15.0712      2.00000
     44     -15.0339      2.00000
     45     -14.8835      2.00000
     46     -14.8667      2.00000
     47     -14.8246      2.00000
     48     -14.6891      2.00000
     49     -10.5900      2.00000
     50     -10.5128      2.00000
     51     -10.2402      2.00000
     52     -10.2237      2.00000
     53      -9.9311      2.00000
     54      -9.7637      2.00000
     55      -9.7273      2.00000
     56      -9.6369      2.00000
     57      -9.6190      2.00000
     58      -9.4391      2.00000
     59      -9.3431      2.00000
     60      -9.3152      2.00000
     61      -9.0864      2.00000
     62      -9.0700      2.00000
     63      -9.0396      2.00000
     64      -8.9237      2.00000
     65      -8.7914      2.00000
     66      -8.7025      2.00000
     67      -2.5654      2.00000
     68      -2.4513      2.00000
     69      -2.3145      2.00000
     70      -2.2582      2.00000
     71      -2.0113      2.00000
     72      -1.9482      2.00000
     73      -1.8135      2.00000
     74      -1.6980      2.00000
     75      -1.6655      2.00000
     76      -1.5728      2.00000
     77      -1.4780      2.00000
     78      -1.4587      2.00000
     79      -1.3226      2.00000
     80      -1.2569      2.00000
     81      -1.1578      2.00000
     82      -1.1136      2.00000
     83      -1.0561      2.00000
     84      -0.9526      2.00000
     85      -0.9038      2.00000
     86      -0.8324      2.00000
     87      -0.8258      2.00000
     88      -0.7703      2.00000
     89      -0.6650      2.00000
     90      -0.6500      2.00000
     91      -0.5521      2.00000
     92      -0.5076      2.00000
     93      -0.3734      2.00000
     94      -0.3628      2.00000
     95      -0.2945      2.00000
     96      -0.2582      2.00000
     97      -0.2383      2.00000
     98      -0.1837      2.00000
     99      -0.1516      2.00000
    100      -0.0919      2.00000
    101      -0.0753      2.00000
    102      -0.0386      2.00000
    103       0.0645      2.00000
    104       0.1315      2.00000
    105       0.2045      2.00000
    106       0.2553      2.00000
    107       0.2676      2.00000
    108       0.3210      2.00000
    109       0.3672      2.00000
    110       0.3709      2.00000
    111       0.4437      2.00000
    112       0.5077      2.00000
    113       0.5965      2.00000
    114       0.6033      2.00000
    115       0.7295      2.00000
    116       0.8310      2.00000
    117       0.8760      2.00000
    118       1.0410      2.00000
    119       1.2776      2.00000
    120       1.3199      2.00000
    121       2.0799      2.00194
    122       2.5288      1.47521
    123       2.5323      1.44984
    124       2.5640      1.19885
    125       2.5830      1.03961
    126       2.6302      0.64924
    127       2.6431      0.55099
    128       2.6544      0.46879
    129       2.6551      0.46390
    130       2.6633      0.40799
    131       2.6784      0.31296
    132       2.6795      0.30656
    133       2.6820      0.29223
    134       2.6937      0.22782
    135       2.6980      0.20579
    136       2.7032      0.18101
    137       2.7091      0.15390
    138       2.7110      0.14567
    139       2.7145      0.13070
    140       2.7175      0.11832
    141       2.7219      0.10136
    142       2.7244      0.09212
    143       2.7347      0.05703
    144       2.7417      0.03609
    145       2.7467      0.02249
    146       2.7530      0.00702
    147       2.7614     -0.01098
    148       2.7707     -0.02783
    149       2.7724     -0.03052
    150       2.7738     -0.03267
    151       2.7751     -0.03454
    152       2.7820     -0.04381

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6055      2.00000
      2     -32.5814      2.00000
      3     -32.5288      2.00000
      4     -32.5233      2.00000
      5     -32.4865      2.00000
      6     -32.4735      2.00000
      7     -32.4688      2.00000
      8     -32.4529      2.00000
      9     -32.1768      2.00000
     10     -32.1702      2.00000
     11     -32.0747      2.00000
     12     -32.0433      2.00000
     13     -16.1473      2.00000
     14     -16.0730      2.00000
     15     -15.9500      2.00000
     16     -15.8848      2.00000
     17     -15.7577      2.00000
     18     -15.7270      2.00000
     19     -15.7213      2.00000
     20     -15.6855      2.00000
     21     -15.5881      2.00000
     22     -15.5816      2.00000
     23     -15.5659      2.00000
     24     -15.5613      2.00000
     25     -15.5220      2.00000
     26     -15.4862      2.00000
     27     -15.4808      2.00000
     28     -15.4036      2.00000
     29     -15.3966      2.00000
     30     -15.3561      2.00000
     31     -15.3543      2.00000
     32     -15.3467      2.00000
     33     -15.3444      2.00000
     34     -15.3238      2.00000
     35     -15.2863      2.00000
     36     -15.2616      2.00000
     37     -15.2287      2.00000
     38     -15.2260      2.00000
     39     -15.1759      2.00000
     40     -15.1603      2.00000
     41     -15.1393      2.00000
     42     -15.0880      2.00000
     43     -15.0809      2.00000
     44     -15.0210      2.00000
     45     -14.9094      2.00000
     46     -14.9010      2.00000
     47     -14.8159      2.00000
     48     -14.7283      2.00000
     49     -10.5426      2.00000
     50     -10.4901      2.00000
     51     -10.2257      2.00000
     52     -10.2175      2.00000
     53      -9.8862      2.00000
     54      -9.7839      2.00000
     55      -9.7051      2.00000
     56      -9.6542      2.00000
     57      -9.6061      2.00000
     58      -9.4407      2.00000
     59      -9.3316      2.00000
     60      -9.2893      2.00000
     61      -9.1251      2.00000
     62      -9.0693      2.00000
     63      -9.0189      2.00000
     64      -8.9386      2.00000
     65      -8.8389      2.00000
     66      -8.7561      2.00000
     67      -2.6099      2.00000
     68      -2.4990      2.00000
     69      -2.2422      2.00000
     70      -2.2272      2.00000
     71      -1.9827      2.00000
     72      -1.9748      2.00000
     73      -1.8463      2.00000
     74      -1.7605      2.00000
     75      -1.7128      2.00000
     76      -1.5985      2.00000
     77      -1.4667      2.00000
     78      -1.4043      2.00000
     79      -1.2859      2.00000
     80      -1.2766      2.00000
     81      -1.2402      2.00000
     82      -1.1967      2.00000
     83      -1.0910      2.00000
     84      -0.9979      2.00000
     85      -0.9207      2.00000
     86      -0.8704      2.00000
     87      -0.7914      2.00000
     88      -0.7824      2.00000
     89      -0.7114      2.00000
     90      -0.6963      2.00000
     91      -0.5924      2.00000
     92      -0.5014      2.00000
     93      -0.4405      2.00000
     94      -0.4219      2.00000
     95      -0.3239      2.00000
     96      -0.2632      2.00000
     97      -0.2349      2.00000
     98      -0.1534      2.00000
     99      -0.1260      2.00000
    100      -0.0486      2.00000
    101       0.0275      2.00000
    102       0.0552      2.00000
    103       0.1124      2.00000
    104       0.1773      2.00000
    105       0.1926      2.00000
    106       0.2352      2.00000
    107       0.2690      2.00000
    108       0.3218      2.00000
    109       0.3378      2.00000
    110       0.4121      2.00000
    111       0.4357      2.00000
    112       0.5060      2.00000
    113       0.6411      2.00000
    114       0.6531      2.00000
    115       0.7891      2.00000
    116       0.8739      2.00000
    117       0.9524      2.00000
    118       1.0998      2.00000
    119       1.2301      2.00000
    120       1.2846      2.00000
    121       2.2345      2.03155
    122       2.4969      1.68757
    123       2.5112      1.59795
    124       2.5939      0.94813
    125       2.6021      0.87844
    126       2.6260      0.68227
    127       2.6343      0.61744
    128       2.6552      0.46313
    129       2.6590      0.43700
    130       2.6669      0.38443
    131       2.6700      0.36461
    132       2.6842      0.27936
    133       2.6888      0.25420
    134       2.6949      0.22188
    135       2.7004      0.19423
    136       2.7065      0.16537
    137       2.7078      0.15969
    138       2.7120      0.14145
    139       2.7143      0.13167
    140       2.7188      0.11329
    141       2.7228      0.09794
    142       2.7285      0.07753
    143       2.7333      0.06170
    144       2.7433      0.03175
    145       2.7471      0.02162
    146       2.7531      0.00669
    147       2.7538      0.00524
    148       2.7590     -0.00627
    149       2.7634     -0.01502
    150       2.7752     -0.03464
    151       2.7759     -0.03576
    152       2.7786     -0.03939

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5959      2.00000
      2     -32.5908      2.00000
      3     -32.5287      2.00000
      4     -32.5232      2.00000
      5     -32.4797      2.00000
      6     -32.4743      2.00000
      7     -32.4671      2.00000
      8     -32.4606      2.00000
      9     -32.1769      2.00000
     10     -32.1703      2.00000
     11     -32.0692      2.00000
     12     -32.0488      2.00000
     13     -16.1011      2.00000
     14     -16.0960      2.00000
     15     -15.9255      2.00000
     16     -15.9214      2.00000
     17     -15.7338      2.00000
     18     -15.7314      2.00000
     19     -15.6436      2.00000
     20     -15.6395      2.00000
     21     -15.6180      2.00000
     22     -15.6162      2.00000
     23     -15.5464      2.00000
     24     -15.5443      2.00000
     25     -15.5144      2.00000
     26     -15.5114      2.00000
     27     -15.4685      2.00000
     28     -15.4639      2.00000
     29     -15.3990      2.00000
     30     -15.3958      2.00000
     31     -15.3505      2.00000
     32     -15.3491      2.00000
     33     -15.3263      2.00000
     34     -15.3239      2.00000
     35     -15.2938      2.00000
     36     -15.2904      2.00000
     37     -15.2256      2.00000
     38     -15.2197      2.00000
     39     -15.1431      2.00000
     40     -15.1416      2.00000
     41     -15.1173      2.00000
     42     -15.1136      2.00000
     43     -15.0397      2.00000
     44     -15.0295      2.00000
     45     -14.9594      2.00000
     46     -14.9533      2.00000
     47     -14.7878      2.00000
     48     -14.7806      2.00000
     49     -10.4867      2.00000
     50     -10.4780      2.00000
     51     -10.2159      2.00000
     52     -10.2093      2.00000
     53      -9.7954      2.00000
     54      -9.7948      2.00000
     55      -9.6962      2.00000
     56      -9.6916      2.00000
     57      -9.5461      2.00000
     58      -9.5188      2.00000
     59      -9.3020      2.00000
     60      -9.2905      2.00000
     61      -9.0998      2.00000
     62      -9.0926      2.00000
     63      -8.9898      2.00000
     64      -8.9827      2.00000
     65      -8.8566      2.00000
     66      -8.8369      2.00000
     67      -2.6041      2.00000
     68      -2.5911      2.00000
     69      -2.1509      2.00000
     70      -2.1454      2.00000
     71      -2.0445      2.00000
     72      -2.0363      2.00000
     73      -1.8049      2.00000
     74      -1.7982      2.00000
     75      -1.7113      2.00000
     76      -1.7094      2.00000
     77      -1.4425      2.00000
     78      -1.4264      2.00000
     79      -1.3178      2.00000
     80      -1.3082      2.00000
     81      -1.2690      2.00000
     82      -1.2605      2.00000
     83      -1.0033      2.00000
     84      -0.9998      2.00000
     85      -0.9413      2.00000
     86      -0.9351      2.00000
     87      -0.8512      2.00000
     88      -0.8361      2.00000
     89      -0.7281      2.00000
     90      -0.7151      2.00000
     91      -0.5790      2.00000
     92      -0.5654      2.00000
     93      -0.4559      2.00000
     94      -0.4428      2.00000
     95      -0.2913      2.00000
     96      -0.2831      2.00000
     97      -0.1047      2.00000
     98      -0.0952      2.00000
     99      -0.0794      2.00000
    100      -0.0724      2.00000
    101      -0.0235      2.00000
    102      -0.0101      2.00000
    103       0.0903      2.00000
    104       0.1075      2.00000
    105       0.2366      2.00000
    106       0.2510      2.00000
    107       0.3318      2.00000
    108       0.3437      2.00000
    109       0.4332      2.00000
    110       0.4421      2.00000
    111       0.5398      2.00000
    112       0.5444      2.00000
    113       0.6573      2.00000
    114       0.6747      2.00000
    115       0.8119      2.00000
    116       0.8354      2.00000
    117       1.0446      2.00000
    118       1.0679      2.00000
    119       1.2530      2.00000
    120       1.2596      2.00000
    121       2.4323      1.96795
    122       2.4346      1.96157
    123       2.5573      1.25443
    124       2.5580      1.24846
    125       2.6025      0.87519
    126       2.6035      0.86669
    127       2.6418      0.56048
    128       2.6427      0.55382
    129       2.6600      0.43025
    130       2.6615      0.42060
    131       2.6744      0.33752
    132       2.6753      0.33177
    133       2.6960      0.21595
    134       2.6979      0.20665
    135       2.7016      0.18839
    136       2.7021      0.18578
    137       2.7088      0.15500
    138       2.7094      0.15260
    139       2.7179      0.11683
    140       2.7199      0.10906
    141       2.7214      0.10320
    142       2.7228      0.09797
    143       2.7380      0.04706
    144       2.7383      0.04595
    145       2.7576     -0.00330
    146       2.7584     -0.00486
    147       2.7616     -0.01138
    148       2.7624     -0.01298
    149       2.7669     -0.02132
    150       2.7673     -0.02201
    151       2.7769     -0.03717
    152       2.7792     -0.04018


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.341 -18.232   0.036  -0.146   0.042  -0.023   0.089  -0.025
-18.232   9.375  -0.017   0.070  -0.020   0.014  -0.054   0.015
  0.036  -0.017  13.361   0.001   0.002  -6.369  -0.002  -0.001
 -0.146   0.070   0.001  13.355   0.002  -0.002  -6.353  -0.003
  0.042  -0.020   0.002   0.002  13.352  -0.001  -0.003  -6.356
 -0.023   0.014  -6.369  -0.002  -0.001  14.248   0.002   0.003
  0.089  -0.054  -0.002  -6.353  -0.003   0.002  14.232   0.003
 -0.025   0.015  -0.001  -0.003  -6.356   0.003   0.003  14.233
  0.002   0.000   0.016  -0.002   0.010  -0.007   0.000  -0.006
  0.001   0.000  -0.044   0.011  -0.002   0.020  -0.006   0.000
  0.000   0.000  -0.007  -0.056  -0.008   0.004   0.025   0.003
  0.001  -0.000  -0.002   0.014  -0.046   0.000  -0.006   0.021
 -0.004   0.001  -0.013  -0.001   0.012   0.007   0.000  -0.005
 -0.004  -0.000  -0.031   0.003  -0.019   0.015  -0.001   0.012
 -0.003  -0.000   0.084  -0.021   0.003  -0.043   0.013  -0.001
  0.002  -0.001   0.013   0.106   0.015  -0.008  -0.053  -0.007
 -0.002   0.001   0.003  -0.026   0.088  -0.001   0.013  -0.045
  0.008  -0.002   0.025   0.002  -0.022  -0.014  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001  -0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.001  -0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.979  -0.053   0.002  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.053   0.612  -0.005  -0.151   0.029   0.001   0.028  -0.004  -0.012  -0.011  -0.049   0.076  -0.031  -0.002  -0.005  -0.008
  0.002  -0.005   2.021  -0.003  -0.007  -0.010   0.002   0.004   0.014  -0.080   0.012  -0.035   0.020  -0.001  -0.006   0.002
 -0.010  -0.151  -0.003   2.004   0.003   0.002   0.002  -0.003  -0.034   0.002  -0.088  -0.007  -0.002  -0.004  -0.001  -0.005
  0.003   0.029  -0.007   0.003   2.020   0.004  -0.003  -0.009  -0.003  -0.035  -0.032  -0.085   0.031  -0.002  -0.004  -0.002
 -0.001   0.001  -0.010   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.021  -0.003   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.028   0.002   0.002  -0.003  -0.000   0.004   0.001   0.013  -0.004   0.022   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.009  -0.001   0.001   0.006   0.000   0.014   0.011   0.023  -0.007  -0.000   0.002   0.002
  0.007  -0.012   0.014  -0.034  -0.003  -0.005   0.013   0.000   0.373  -0.028   0.102   0.057   0.028   0.055  -0.005   0.018
  0.003  -0.011  -0.080   0.002  -0.035   0.021  -0.004   0.014  -0.028   0.347  -0.021   0.121   0.056  -0.005   0.052  -0.004
  0.012  -0.049   0.012  -0.088  -0.032  -0.003   0.022   0.011   0.102  -0.021   0.373   0.022   0.044   0.019  -0.004   0.050
 -0.006   0.076  -0.035  -0.007  -0.085   0.013   0.006   0.023   0.057   0.121   0.022   0.355   0.071   0.006   0.020   0.005
  0.001  -0.031   0.020  -0.002   0.031  -0.005   0.001  -0.007   0.028   0.056   0.044   0.071   0.480   0.005   0.011   0.005
  0.002  -0.002  -0.001  -0.004  -0.002  -0.001   0.002  -0.000   0.055  -0.005   0.019   0.006   0.005   0.009  -0.001   0.003
  0.001  -0.005  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.005   0.052  -0.004   0.020   0.011  -0.001   0.008  -0.001
  0.001  -0.008   0.002  -0.005  -0.002  -0.001   0.003   0.002   0.018  -0.004   0.050   0.005   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.005   0.002   0.001   0.004   0.006   0.020   0.005   0.052   0.013   0.001   0.004   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.012   0.024  -0.021   0.028  -0.063   0.010  -0.017   0.004  -0.151  -0.021  -0.148  -0.172  -0.281  -0.023  -0.005  -0.021
  0.033  -0.468  -0.000  -0.004   0.002   0.014  -0.038  -0.009  -0.367   0.051  -0.169  -0.063   0.036  -0.058   0.012  -0.025
 -0.007   0.158  -0.152  -0.029   0.076   0.021   0.012  -0.041  -0.000  -0.366   0.032  -0.258  -0.233   0.002  -0.063   0.005
 -0.000   0.122   0.021  -0.159  -0.027  -0.008   0.020   0.005   0.186  -0.006  -0.118  -0.010  -0.011   0.028  -0.004  -0.017
  0.018  -0.251   0.078   0.059  -0.132  -0.041  -0.015   0.011  -0.054  -0.266  -0.032  -0.394  -0.269  -0.008  -0.043  -0.005
  0.002  -0.032   0.055  -0.003   0.081  -0.028  -0.001  -0.032   0.026  -0.237  -0.008  -0.261  -0.239   0.004  -0.041  -0.001
 -0.018  -0.017   0.122   0.036  -0.005  -0.030  -0.020  -0.001  -0.156   0.197  -0.129   0.023   0.425  -0.028   0.035  -0.019
  0.012  -0.011   0.039  -0.033   0.070  -0.018   0.018  -0.006   0.213   0.036   0.142   0.204   0.305   0.029   0.007   0.022
 -0.037   0.509   0.003  -0.006  -0.013  -0.015   0.042   0.013   0.412  -0.068   0.184   0.080  -0.033   0.066  -0.014   0.027
  0.008  -0.171   0.182   0.035  -0.092  -0.030  -0.014   0.046   0.032   0.427  -0.061   0.298   0.246   0.000   0.072  -0.008
  0.000  -0.106  -0.023   0.175   0.035   0.009  -0.023  -0.008  -0.229   0.016   0.176  -0.010   0.006  -0.034   0.005   0.024
 -0.020   0.279  -0.091  -0.063   0.148   0.045   0.016  -0.015   0.090   0.286  -0.028   0.466   0.294   0.011   0.047   0.000
 -0.003   0.047  -0.066   0.004  -0.097   0.032   0.000   0.037  -0.018   0.288   0.009   0.305   0.251  -0.004   0.047   0.001
  0.018   0.022  -0.141  -0.042   0.001   0.036   0.021   0.002   0.203  -0.216   0.114  -0.001  -0.530   0.033  -0.038   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0444: real time      0.0444
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7568: real time      0.7571
    STRESS:  cpu time      1.0823: real time      1.0826
    FORCOR:  cpu time      0.0208: real time      0.0208
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5797.53922  5791.66680-15901.19045    -3.92682     2.43511   154.08554
  Hartree 10576.49660 10553.00476 -8630.02165    -2.08443     0.91636    83.77010
  E(xc)   -1031.43119 -1031.63256 -1035.38514    -0.00223     0.00769     0.41089
  Local  -21333.33630-21298.71416 19589.70531     5.98178    -3.33459  -238.96535
  n-local  2085.21604  2085.93249  2097.37260    -0.00240     0.06399    -1.31940
  augment  -549.19885  -546.98617  -544.81860    -0.02253    -0.02867    -0.21328
  Kinetic  3933.93524  3923.04218  3912.01636     0.13566    -0.14268     1.12351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.06860    -9.97601     1.38907     0.07903    -0.08279    -1.10800
  in kB      -9.02696   -12.73988     1.77391     0.10092    -0.10573    -1.41497
  external pressure =       -6.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.546E+02 -.665E+02 0.662E+03   0.524E+02 0.650E+02 -.655E+03   0.188E+01 0.217E+01 -.678E+01   -.998E-02 0.435E-01 -.790E-01
   -.909E+02 -.530E+02 -.653E+03   0.870E+02 0.539E+02 0.647E+03   0.380E+01 -.100E+01 0.613E+01   -.105E-01 0.119E+00 -.151E-01
   0.823E+02 -.301E+02 -.255E+02   -.791E+02 0.329E+02 0.235E+02   -.323E+01 -.269E+01 0.213E+01   0.419E-02 -.262E-01 -.118E+00
   -.532E+02 0.662E+02 0.664E+03   0.510E+02 -.649E+02 -.657E+03   0.186E+01 -.213E+01 -.676E+01   -.140E-01 0.435E-01 0.371E-01
   -.905E+02 0.513E+02 -.658E+03   0.867E+02 -.524E+02 0.651E+03   0.392E+01 0.110E+01 0.617E+01   -.378E-03 -.542E-01 -.128E+00
   0.823E+02 0.240E+02 -.217E+02   -.792E+02 -.268E+02 0.195E+02   -.319E+01 0.295E+01 0.228E+01   0.110E-01 -.932E-01 -.115E+00
   0.148E+02 -.182E+02 0.702E+03   -.143E+02 0.177E+02 -.694E+03   -.368E+00 0.275E+00 -.700E+01   -.130E-01 -.186E+00 -.708E-01
   0.280E+02 -.179E+01 -.633E+03   -.266E+02 0.141E+01 0.626E+03   -.148E+01 0.510E+00 0.708E+01   -.167E-01 -.178E+00 -.936E-01
   0.242E+02 -.491E+01 -.168E+02   -.238E+02 0.484E+01 0.148E+02   -.432E+00 -.140E+00 0.219E+01   -.414E-01 0.226E+00 -.561E-01
   0.128E+02 0.189E+02 0.701E+03   -.124E+02 -.180E+02 -.693E+03   -.237E+00 -.280E+00 -.692E+01   0.787E-03 -.164E+00 -.595E-01
   0.264E+02 0.359E+01 -.631E+03   -.251E+02 -.286E+01 0.624E+03   -.127E+01 -.561E+00 0.715E+01   0.150E-02 -.164E+00 -.123E+00
   0.199E+02 0.104E+02 -.280E+02   -.196E+02 -.108E+02 0.264E+02   -.239E+00 0.111E+00 0.163E+01   0.257E-01 0.198E+00 -.543E-01
   -.268E+01 -.544E+02 0.374E+03   0.265E+01 0.546E+02 -.373E+03   0.778E+00 -.642E+00 -.299E+00   -.244E-01 0.136E+00 0.316E-01
   0.786E+01 -.709E+02 -.365E+03   -.740E+01 0.705E+02 0.365E+03   -.393E+00 0.140E+00 0.432E+00   -.302E-01 0.187E+00 -.565E-01
   0.292E+01 -.171E+02 0.134E+02   -.339E+01 0.168E+02 -.130E+02   0.521E+00 0.294E+00 -.240E+00   -.173E-01 -.851E-01 -.145E+00
   0.413E+01 0.541E+02 0.372E+03   -.399E+01 -.546E+02 -.372E+03   0.446E+00 0.786E+00 -.139E+00   0.168E-01 0.104E+00 0.441E-01
   0.649E+01 0.749E+02 -.362E+03   -.608E+01 -.746E+02 0.361E+03   -.531E+00 -.286E+00 0.489E+00   0.375E-02 0.683E-01 -.714E-01
   0.306E+01 0.186E+02 0.145E+02   -.354E+01 -.182E+02 -.141E+02   0.535E+00 -.395E+00 -.117E+00   0.130E-01 -.101E+00 -.144E+00
   0.493E+02 0.287E+02 0.379E+03   -.504E+02 -.284E+02 -.379E+03   0.147E+01 0.201E+00 -.555E+00   0.300E-01 0.278E-01 0.386E-01
   0.835E+02 0.403E+02 -.381E+03   -.832E+02 -.398E+02 0.381E+03   -.235E+00 -.497E+00 0.310E+00   -.496E-02 -.970E-02 -.603E-01
   -.143E+02 0.258E+02 0.484E+01   0.146E+02 -.258E+02 -.476E+01   -.350E+00 0.293E+00 0.721E-01   0.225E-02 -.689E-01 -.130E+00
   0.508E+02 -.256E+02 0.378E+03   -.517E+02 0.253E+02 -.378E+03   0.145E+01 -.334E+00 -.548E+00   -.407E-01 0.613E-01 -.638E-02
   0.836E+02 -.419E+02 -.379E+03   -.833E+02 0.413E+02 0.379E+03   -.241E+00 0.383E+00 0.228E+00   -.972E-01 0.614E-01 -.638E-02
   -.140E+02 -.295E+02 0.531E+01   0.143E+02 0.297E+02 -.534E+01   -.240E+00 -.625E-01 0.247E+00   -.464E-01 -.110E+00 -.111E+00
   -.542E+02 -.453E+02 -.266E+02   0.533E+02 0.442E+02 0.266E+02   0.645E+00 0.936E+00 0.103E+00   0.101E+00 0.132E+00 -.540E-01
   -.210E+02 -.353E+02 0.324E+03   0.220E+02 0.363E+02 -.323E+03   -.176E+01 -.153E+01 -.167E+01   0.311E-01 -.121E+00 -.377E-01
   -.583E+02 -.776E+02 -.355E+03   0.581E+02 0.766E+02 0.355E+03   0.175E-01 0.115E+01 0.130E+00   0.426E-01 -.551E-01 0.329E-01
   -.527E+02 0.444E+02 -.292E+02   0.520E+02 -.435E+02 0.291E+02   0.650E+00 -.101E+01 0.153E+00   -.176E-01 0.249E-01 -.615E-01
   -.200E+02 0.342E+02 0.323E+03   0.210E+02 -.350E+02 -.323E+03   -.180E+01 0.154E+01 -.169E+01   -.297E-01 -.453E-01 -.264E-02
   -.579E+02 0.765E+02 -.355E+03   0.579E+02 -.754E+02 0.355E+03   -.492E-01 -.105E+01 0.867E-01   0.106E-01 -.102E+00 -.153E-02
 -----------------------------------------------------------------------------------------------
   -.179E+01 -.108E+00 -.263E+01   0.142E-13 -.142E-13 -.171E-12   0.191E+01 0.234E+00 0.429E+01   -.120E+00 -.131E+00 -.162E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.338333      0.790425      0.107395
      1.75195      4.49858      4.28509        -0.040584      0.063803     -0.024190
      5.54991      3.25437      2.29623        -0.018912     -0.004696      0.026512
      5.59290     10.85131      0.43811        -0.352582     -0.811181      0.093208
      5.44209     10.83745      4.29545         0.085598     -0.051387     -0.012853
      1.83323     12.07550      2.28463        -0.034356      0.100121      0.014066
      0.94817      0.63679      0.43811         0.130568     -0.423852      0.560106
      0.90146      0.57923      4.10622        -0.067309     -0.052079     -0.089200
      6.50203      7.03653      2.27830        -0.074341      0.013899      0.067425
      4.66562     14.69641      0.43811         0.157188      0.409720      0.636088
      4.61185     14.75397      4.09629         0.003164      0.005378     -0.041635
      2.76223      8.31171      2.32180         0.118771     -0.062848     -0.037452
      1.06958      7.21918      0.43811         0.722896     -0.286776      0.141259
      1.17348      7.12341      4.17880         0.035001     -0.051424      0.015889
      6.25634      0.49370      2.26325         0.032666     -0.028045      0.002970
      4.78703      8.11402      0.43811         0.607462      0.359285      0.173586
      4.93071      8.21813      4.14947        -0.117731      0.024293      0.109185
      2.53517     14.84557      2.25264         0.070471     -0.052227      0.057717
      2.71433     10.43072      0.43811         0.462465      0.560625     -0.133846
      2.77035     10.74582      4.40456         0.013301      0.038838      0.097472
      4.67894     12.59117      2.29560        -0.008272      0.147102      0.022561
      6.43178      4.90248      0.43811         0.469330     -0.614833     -0.128826
      6.51358      4.57471      4.41698        -0.001912     -0.113340      0.054640
      0.95495      2.72447      2.28340         0.058394      0.020026      0.100399
      3.57003      5.33546      2.38572        -0.102407     -0.025567      0.028226
      3.75909      2.19525      0.43811        -0.769353     -0.658828     -1.037323
      3.28187      1.80161      4.85461        -0.079288      0.076191      0.132910
      7.27971     10.02054      2.39199        -0.058023     -0.034849      0.017383
      0.04164     13.13795      0.43811        -0.795326      0.671834     -1.048125
     -0.44519     13.53618      4.88827        -0.108544     -0.009608      0.094452
 -----------------------------------------------------------------------------------
    total drift:                                0.002900     -0.004684      0.038901


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.96618557 eV

  energy  without entropy=     -189.55398520  energy(sigma->0) =     -189.82878545
 
 d Force = 0.2258618E-01[ 0.184E-01, 0.268E-01]  d Energy = 0.2244024E-01 0.146E-03
 d Force = 0.2529523E+02[ 0.251E+02, 0.255E+02]  d Ewald  = 0.2529473E+02 0.505E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0251: real time      0.0251


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.06860      0.07903     -1.10800
      0.07903     -9.97601     -0.08279
     -1.10800     -0.08279      1.38907
  FORCES: max atom, RMS     0.172501    0.091196
  FORCE total and by dimension    0.499500    0.147102
  Stress total and by dimension   12.405515    9.976008
 Conjugate gradient step on ions:
 trial-energy change:   -0.022440  1 .order   -0.022586   -0.026784   -0.018388
  (g-gl).g = 0.216E-01      g.g   = 0.204E-01  gl.gl    = 0.174E-01
 g(Force)  = 0.204E-01   g(Stress)= 0.000E+00 ortho     =-0.115E-02
 gamma     =   1.24658
 trial     =   1.41046
 opt step  =   4.49935  (harmonic =   4.49935) maximal distance =0.10558305
 next E    =  -189.986466   (d E  =  -0.04272)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0165
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1928: real time      0.1928
     LOOP+:  cpu time     66.0482: real time     66.4201


--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0205
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.1321: real time      2.1329
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2025: real time      2.2039

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.4084577E+00  (-0.6170103E+01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.7148973 magnetization 

 Broyden mixing:
  rms(total) = 0.55057E+00    rms(broyden)= 0.55052E+00
  rms(prec ) = 0.56313E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12444.70785181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.02122215
  PAW double counting   =     19741.56009441   -19408.48524777
  entropy T*S    EENTRO =        -0.41207489
  eigenvalues    EBANDS =     -2254.43912085
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.55773283 eV

  energy without entropy =     -189.14565794  energy(sigma->0) =     -189.42037453


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8285: real time      2.8307
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0433
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8980: real time      2.9119

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1851890E+01  (-0.1061565E+01)
 number of electron     251.9999998 magnetization 
 augmentation part      -27.4565705 magnetization 

 Broyden mixing:
  rms(total) = 0.30003E+01    rms(broyden)= 0.30001E+01
  rms(prec ) = 0.41516E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0585
  0.0585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12443.73570946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.00494764
  PAW double counting   =     19815.77183395   -19482.69188430
  entropy T*S    EENTRO =        -0.31517543
  eigenvalues    EBANDS =     -2257.34888111
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.40962277 eV

  energy without entropy =     -191.09444734  energy(sigma->0) =     -191.30456430


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1543: real time      3.1552
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2260: real time      3.2383

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.5036351E+00  (-0.1850954E+01)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.0185385 magnetization 

 Broyden mixing:
  rms(total) = 0.21520E+01    rms(broyden)= 0.21517E+01
  rms(prec ) = 0.29322E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0884
  0.1476  0.0292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12444.18512963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.02235099
  PAW double counting   =     19816.30222305   -19483.33220142
  entropy T*S    EENTRO =        -0.22926944
  eigenvalues    EBANDS =     -2256.38920712
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.90598765 eV

  energy without entropy =     -190.67671821  energy(sigma->0) =     -190.82956450


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1487: real time      3.1502
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2193: real time      3.2302

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.3617168E+00  (-0.1688241E+01)
 number of electron     252.0000008 magnetization 
 augmentation part      -27.6351550 magnetization 

 Broyden mixing:
  rms(total) = 0.31341E+01    rms(broyden)= 0.31338E+01
  rms(prec ) = 0.42391E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0937
  0.2236  0.0288  0.0288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12444.14274605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03382527
  PAW double counting   =     19816.61878844   -19483.75515316
  entropy T*S    EENTRO =        -0.19839990
  eigenvalues    EBANDS =     -2256.72926499
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.26770448 eV

  energy without entropy =     -191.06930457  energy(sigma->0) =     -191.20157117


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0306
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9154: real time      2.9192
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9858: real time      3.0000

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.2851868E+00  (-0.2310144E+01)
 number of electron     252.0000004 magnetization 
 augmentation part      -27.8676775 magnetization 

 Broyden mixing:
  rms(total) = 0.22158E+01    rms(broyden)= 0.22154E+01
  rms(prec ) = 0.30430E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1684
  0.5679  0.0410  0.0410  0.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12444.33140693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05105791
  PAW double counting   =     19817.26452904   -19484.57684546
  entropy T*S    EENTRO =        -0.21972854
  eigenvalues    EBANDS =     -2256.64574324
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.55289130 eV

  energy without entropy =     -191.33316276  energy(sigma->0) =     -191.47964845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8681: real time      2.8742
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9382: real time      2.9552

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.9383733E+00  (-0.2259094E+01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.0616427 magnetization 

 Broyden mixing:
  rms(total) = 0.24053E+01    rms(broyden)= 0.24049E+01
  rms(prec ) = 0.32962E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1598
  0.6432  0.0444  0.0444  0.0421  0.0247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12446.82080942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.12261284
  PAW double counting   =     19819.64418455   -19487.44039088
  entropy T*S    EENTRO =        -0.23539238
  eigenvalues    EBANDS =     -2254.66671525
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.49126461 eV

  energy without entropy =     -192.25587223  energy(sigma->0) =     -192.41280048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8637: real time      2.8648
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0451
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9362: real time      2.9486

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.1099569E+01  (-0.1122946E+01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.3349014 magnetization 

 Broyden mixing:
  rms(total) = 0.18131E+01    rms(broyden)= 0.18127E+01
  rms(prec ) = 0.23941E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1529
  0.6954  0.0570  0.0570  0.0242  0.0418  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12449.20260598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.15414535
  PAW double counting   =     19820.51277095   -19488.56085710
  entropy T*S    EENTRO =        -0.35805187
  eigenvalues    EBANDS =     -2250.84234256
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.39169528 eV

  energy without entropy =     -191.03364341  energy(sigma->0) =     -191.27234466


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0318
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time      2.7932: real time      2.7949
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8640: real time      2.8772

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.8158339E+00  (-0.5909837E+00)
 number of electron     252.0000007 magnetization 
 augmentation part      -29.3985493 magnetization 

 Broyden mixing:
  rms(total) = 0.14097E+01    rms(broyden)= 0.14095E+01
  rms(prec ) = 0.20065E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1473
  0.7233  0.0833  0.0833  0.0420  0.0420  0.0246  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12451.19702352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.16741273
  PAW double counting   =     19820.64426385   -19488.78492712
  entropy T*S    EENTRO =        -0.11328909
  eigenvalues    EBANDS =     -2248.19754414
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.57586135 eV

  energy without entropy =     -190.46257226  energy(sigma->0) =     -190.53809832


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0324: real time      0.0331
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8234: real time      2.8252
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9063: real time      2.9088

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.1882399E+00  (-0.3482863E+00)
 number of electron     252.0000002 magnetization 
 augmentation part      -29.3247227 magnetization 

 Broyden mixing:
  rms(total) = 0.13463E+01    rms(broyden)= 0.13461E+01
  rms(prec ) = 0.17590E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1451
  0.7366  0.1200  0.1200  0.0413  0.0413  0.0453  0.0247  0.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12450.05192619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.15892960
  PAW double counting   =     19819.05789172   -19487.13400138
  entropy T*S    EENTRO =        -0.22413317
  eigenvalues    EBANDS =     -2249.09962798
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.38762147 eV

  energy without entropy =     -190.16348830  energy(sigma->0) =     -190.31291041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0313
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7928: real time      2.7941
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0445
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8633: real time      2.8759

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.8775471E-01  (-0.3383121E+00)
 number of electron     252.0000000 magnetization 
 augmentation part      -29.3540288 magnetization 

 Broyden mixing:
  rms(total) = 0.11250E+01    rms(broyden)= 0.11248E+01
  rms(prec ) = 0.14733E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1482
  0.7349  0.1754  0.1754  0.0551  0.0551  0.0400  0.0400  0.0246  0.0329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12448.84009198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.13206152
  PAW double counting   =     19815.77200805   -19483.70613120
  entropy T*S    EENTRO =        -0.20789577
  eigenvalues    EBANDS =     -2250.35506331
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.29986676 eV

  energy without entropy =     -190.09197099  energy(sigma->0) =     -190.23056817


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9479: real time      2.9485
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0450
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0197: real time      3.0311

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1233822E+00  (-0.1646307E+00)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.9276267 magnetization 

 Broyden mixing:
  rms(total) = 0.11449E+01    rms(broyden)= 0.11448E+01
  rms(prec ) = 0.15047E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1428
  0.7378  0.1942  0.1942  0.0643  0.0643  0.0403  0.0403  0.0247  0.0341  0.0341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12444.54255802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.07649554
  PAW double counting   =     19808.93204633   -19476.53932834
  entropy T*S    EENTRO =        -0.30003496
  eigenvalues    EBANDS =     -2254.70835108
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.17648461 eV

  energy without entropy =     -189.87644964  energy(sigma->0) =     -190.07647295


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9217: real time      2.9255
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0444
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9923: real time      3.0079

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.1147499E+00  (-0.1303760E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -29.0363119 magnetization 

 Broyden mixing:
  rms(total) = 0.47071E+00    rms(broyden)= 0.47048E+00
  rms(prec ) = 0.61007E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1542
  0.6811  0.2902  0.2902  0.1190  0.0709  0.0709  0.0403  0.0403  0.0247  0.0340
  0.0340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12443.93140850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.06416536
  PAW double counting   =     19806.97075052   -19474.51217802
  entropy T*S    EENTRO =        -0.31839244
  eigenvalues    EBANDS =     -2255.23991750
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.06173466 eV

  energy without entropy =     -189.74334222  energy(sigma->0) =     -189.95560384


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7756: real time      2.7763
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8454: real time      2.8568

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.2893245E-01  (-0.7376161E-01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.8821653 magnetization 

 Broyden mixing:
  rms(total) = 0.66646E+00    rms(broyden)= 0.66640E+00
  rms(prec ) = 0.87036E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1554
  0.5379  0.4126  0.4126  0.1468  0.0668  0.0668  0.0402  0.0402  0.0247  0.0484
  0.0341  0.0341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12443.26862036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.05236511
  PAW double counting   =     19803.73990193   -19471.18015166
  entropy T*S    EENTRO =        -0.36635370
  eigenvalues    EBANDS =     -2255.97305436
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09066711 eV

  energy without entropy =     -189.72431342  energy(sigma->0) =     -189.96854921


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0312: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8909: real time      2.8925
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9719: real time      2.9740

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.6904201E-01  (-0.4575553E-01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.9199618 magnetization 

 Broyden mixing:
  rms(total) = 0.41610E+00    rms(broyden)= 0.41602E+00
  rms(prec ) = 0.54709E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1582
  0.5114  0.4671  0.4671  0.1291  0.1291  0.0661  0.0661  0.0402  0.0402  0.0247
  0.0473  0.0340  0.0340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12443.26541524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04254222
  PAW double counting   =     19800.40211155   -19467.73958218
  entropy T*S    EENTRO =        -0.35251704
  eigenvalues    EBANDS =     -2256.01401034
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02162510 eV

  energy without entropy =     -189.66910806  energy(sigma->0) =     -189.90411942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9515: real time      2.9637
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0445
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0227: real time      3.0472

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.9129027E-02  (-0.2396934E-01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.8714715 magnetization 

 Broyden mixing:
  rms(total) = 0.37661E+00    rms(broyden)= 0.37658E+00
  rms(prec ) = 0.49283E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2103
  0.7910  0.7910  0.5286  0.2048  0.2048  0.0674  0.0674  0.0706  0.0402  0.0402
  0.0247  0.0450  0.0341  0.0341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12443.13369967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03897936
  PAW double counting   =     19799.10010821   -19466.41002973
  entropy T*S    EENTRO =        -0.37883845
  eigenvalues    EBANDS =     -2256.13426172
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01249607 eV

  energy without entropy =     -189.63365762  energy(sigma->0) =     -189.88621659


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0319
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.7900: real time      2.7998
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8611: real time      2.8820

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.2460400E-01  (-0.1455451E-01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.7359006 magnetization 

 Broyden mixing:
  rms(total) = 0.20685E+00    rms(broyden)= 0.20680E+00
  rms(prec ) = 0.26907E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2157
  0.8470  0.8470  0.4423  0.2468  0.2138  0.2138  0.0727  0.0670  0.0670  0.0402
  0.0402  0.0247  0.0453  0.0341  0.0341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.50216923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.02290402
  PAW double counting   =     19792.56673146   -19459.71708391
  entropy T*S    EENTRO =        -0.40935494
  eigenvalues    EBANDS =     -2256.85416540
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98789207 eV

  energy without entropy =     -189.57853713  energy(sigma->0) =     -189.85144042


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0315
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9389: real time      2.9675
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0112: real time      3.0509

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.1017080E-01  (-0.1242736E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7528581 magnetization 

 Broyden mixing:
  rms(total) = 0.26799E+00    rms(broyden)= 0.26796E+00
  rms(prec ) = 0.34959E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2481
  1.0178  1.0178  0.5249  0.5249  0.2061  0.2061  0.0724  0.0671  0.0671  0.0402
  0.0402  0.0247  0.0341  0.0341  0.0458  0.0469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.41847419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.02161639
  PAW double counting   =     19790.91424055   -19458.04701818
  entropy T*S    EENTRO =        -0.39795673
  eigenvalues    EBANDS =     -2256.97571663
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.99806287 eV

  energy without entropy =     -189.60010614  energy(sigma->0) =     -189.86541063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0341
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9608: real time      3.0163
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0337: real time      3.1022

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1039273E-01  (-0.8195279E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7064607 magnetization 

 Broyden mixing:
  rms(total) = 0.14227E+00    rms(broyden)= 0.14224E+00
  rms(prec ) = 0.17902E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3217
  1.3771  1.3771  0.6589  0.6589  0.5114  0.2073  0.2073  0.0671  0.0671  0.0723
  0.0402  0.0402  0.0247  0.0341  0.0341  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.37525501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.02042703
  PAW double counting   =     19786.73919513   -19453.83471217
  entropy T*S    EENTRO =        -0.41695337
  eigenvalues    EBANDS =     -2257.02561768
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98767014 eV

  energy without entropy =     -189.57071677  energy(sigma->0) =     -189.84868568


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7404: real time      2.7489
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0449: real time      0.0450
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8127: real time      2.8321

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.2372298E-02  (-0.5584070E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.6672344 magnetization 

 Broyden mixing:
  rms(total) = 0.16968E+00    rms(broyden)= 0.16965E+00
  rms(prec ) = 0.21922E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3885
  1.7177  1.7177  0.7742  0.7742  0.5619  0.5619  0.2066  0.2066  0.0671  0.0671
  0.0723  0.0402  0.0402  0.0247  0.0341  0.0341  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.15058964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.01712483
  PAW double counting   =     19778.86309329   -19445.87784123
  entropy T*S    EENTRO =        -0.42143701
  eigenvalues    EBANDS =     -2257.32563862
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.99004244 eV

  energy without entropy =     -189.56860543  energy(sigma->0) =     -189.84956343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9669: real time      2.9684
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0366: real time      3.0477

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1054884E-03  (-0.3043303E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.6688686 magnetization 

 Broyden mixing:
  rms(total) = 0.15791E+00    rms(broyden)= 0.15788E+00
  rms(prec ) = 0.20538E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4305
  1.9426  1.9426  0.8561  0.8561  0.6107  0.6107  0.4749  0.2069  0.2069  0.0671
  0.0671  0.0723  0.0402  0.0402  0.0247  0.0341  0.0341  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.18736439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.02132467
  PAW double counting   =     19771.67827593   -19438.66620610
  entropy T*S    EENTRO =        -0.42417492
  eigenvalues    EBANDS =     -2257.31724904
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.99014793 eV

  energy without entropy =     -189.56597300  energy(sigma->0) =     -189.84875629


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0301: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8837: real time      2.8849
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9651: real time      2.9667

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.1046104E-02  (-0.2005334E-02)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.7240955 magnetization 

 Broyden mixing:
  rms(total) = 0.15866E+00    rms(broyden)= 0.15865E+00
  rms(prec ) = 0.21435E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4907
  3.0386  1.6627  0.9489  0.9489  0.6386  0.6386  0.5265  0.5265  0.2069  0.2069
  0.0671  0.0671  0.0723  0.0402  0.0402  0.0247  0.0341  0.0341  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.44692284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03060779
  PAW double counting   =     19766.91218440   -19433.92590880
  entropy T*S    EENTRO =        -0.41129645
  eigenvalues    EBANDS =     -2257.05301186
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98910182 eV

  energy without entropy =     -189.57780537  energy(sigma->0) =     -189.85200301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0301
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7855: real time      2.7870
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8559: real time      2.8671

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.1444283E-02  (-0.1294894E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7310612 magnetization 

 Broyden mixing:
  rms(total) = 0.12088E+00    rms(broyden)= 0.12087E+00
  rms(prec ) = 0.16307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5288
  3.5483  1.5187  1.0827  1.0827  0.6806  0.6806  0.5680  0.5680  0.4895  0.2069
  0.2069  0.0671  0.0671  0.0723  0.0402  0.0402  0.0247  0.0341  0.0341  0.0458
  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.65958846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03620166
  PAW double counting   =     19758.83708825   -19425.82271977
  entropy T*S    EENTRO =        -0.41366568
  eigenvalues    EBANDS =     -2256.87021946
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98765754 eV

  energy without entropy =     -189.57399186  energy(sigma->0) =     -189.84976898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0329
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0206: real time      3.0218
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0915: real time      3.1044

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.1170897E-02  (-0.8121856E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7082267 magnetization 

 Broyden mixing:
  rms(total) = 0.86747E-01    rms(broyden)= 0.86736E-01
  rms(prec ) = 0.11323E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5681
  4.1057  1.2663  1.2663  1.2646  0.7859  0.7859  0.5548  0.5548  0.5147  0.5147
  0.2069  0.2069  0.0671  0.0671  0.0723  0.0402  0.0402  0.0247  0.0341  0.0341
  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.61321943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03509409
  PAW double counting   =     19755.84718603   -19422.80865958
  entropy T*S    EENTRO =        -0.42165187
  eigenvalues    EBANDS =     -2256.93048182
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98648664 eV

  energy without entropy =     -189.56483477  energy(sigma->0) =     -189.84593602


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0324
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6639: real time      2.6652
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7350: real time      2.7474

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.7100958E-03  (-0.1700212E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7176878 magnetization 

 Broyden mixing:
  rms(total) = 0.62763E-01    rms(broyden)= 0.62762E-01
  rms(prec ) = 0.81970E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6078
  4.4159  1.5344  1.5344  1.1123  0.8740  0.8740  0.5865  0.5865  0.5356  0.5356
  0.5060  0.2069  0.2069  0.0671  0.0671  0.0723  0.0402  0.0402  0.0247  0.0341
  0.0341  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.69663096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03755268
  PAW double counting   =     19754.12244876   -19421.09598962
  entropy T*S    EENTRO =        -0.41981343
  eigenvalues    EBANDS =     -2256.83858989
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98577655 eV

  energy without entropy =     -189.56596311  energy(sigma->0) =     -189.84583874


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0306: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.3718: real time      2.3746
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.4537: real time      2.4569

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.4448800E-03  (-0.1314463E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7316924 magnetization 

 Broyden mixing:
  rms(total) = 0.44823E-01    rms(broyden)= 0.44820E-01
  rms(prec ) = 0.58060E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6375
  4.4649  1.7648  1.7648  1.0986  0.9328  0.9328  0.6505  0.6505  0.5601  0.5601
  0.5172  0.5172  0.2069  0.2069  0.0671  0.0671  0.0723  0.0402  0.0402  0.0247
  0.0341  0.0341  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.76732987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03962811
  PAW double counting   =     19753.09150696   -19420.08350867
  entropy T*S    EENTRO =        -0.41795417
  eigenvalues    EBANDS =     -2256.75291995
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98533167 eV

  energy without entropy =     -189.56737750  energy(sigma->0) =     -189.84601361


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9799: real time      1.9806
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0517: real time      2.0635

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.2018924E-03  (-0.7072648E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7391062 magnetization 

 Broyden mixing:
  rms(total) = 0.29779E-01    rms(broyden)= 0.29776E-01
  rms(prec ) = 0.39252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6892
  4.4235  2.2112  2.2112  1.1303  1.0147  1.0147  0.7684  0.7684  0.5879  0.5879
  0.5453  0.5453  0.5357  0.2069  0.2069  0.0671  0.0671  0.0723  0.0402  0.0402
  0.0247  0.0341  0.0341  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.81287854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.04008305
  PAW double counting   =     19753.08979500   -19420.09289757
  entropy T*S    EENTRO =        -0.41637483
  eigenvalues    EBANDS =     -2256.69810280
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98512977 eV

  energy without entropy =     -189.56875494  energy(sigma->0) =     -189.84633816


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0319
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8701: real time      1.8710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9414: real time      1.9539

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7019085E-04  (-0.4049566E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7410945 magnetization 

 Broyden mixing:
  rms(total) = 0.21551E-01    rms(broyden)= 0.21550E-01
  rms(prec ) = 0.28322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  4.4343  2.5988  2.5988  1.0669  1.0669  1.1029  0.8786  0.8786  0.5984  0.5984
  0.6095  0.6095  0.5239  0.5239  0.2069  0.2069  0.0671  0.0671  0.0723  0.0402
  0.0402  0.0247  0.0341  0.0341  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.82321636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03927248
  PAW double counting   =     19753.14887245   -19420.16194912
  entropy T*S    EENTRO =        -0.41726820
  eigenvalues    EBANDS =     -2256.67601677
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98505958 eV

  energy without entropy =     -189.56779139  energy(sigma->0) =     -189.84597018


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8288: real time      1.8297
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9002: real time      1.9116

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.6675935E-04  (-0.1794782E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7471924 magnetization 

 Broyden mixing:
  rms(total) = 0.11850E-01    rms(broyden)= 0.11848E-01
  rms(prec ) = 0.15481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  4.6902  2.8381  2.8381  1.1638  1.1638  1.0870  0.9182  0.9182  0.6601  0.6601
  0.6045  0.6045  0.5425  0.5425  0.5156  0.2069  0.2069  0.0671  0.0671  0.0723
  0.0402  0.0402  0.0247  0.0341  0.0341  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.84051818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03899215
  PAW double counting   =     19753.28613207   -19420.30828047
  entropy T*S    EENTRO =        -0.41634132
  eigenvalues    EBANDS =     -2256.65022299
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98499282 eV

  energy without entropy =     -189.56865150  energy(sigma->0) =     -189.84621238


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0297: real time      0.0301
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6501: real time      1.6508
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7310: real time      1.7321

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1537715E-04  (-0.3349266E-05)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7492881 magnetization 

 Broyden mixing:
  rms(total) = 0.74589E-02    rms(broyden)= 0.74578E-02
  rms(prec ) = 0.97767E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  4.3262  3.1371  3.1371  1.2856  1.2856  1.2878  0.9530  0.9530  0.7419  0.7419
  0.5995  0.5995  0.5689  0.5689  0.5719  0.5081  0.2069  0.2069  0.0671  0.0671
  0.0723  0.0402  0.0402  0.0247  0.0341  0.0341  0.0458  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.83972493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03860780
  PAW double counting   =     19753.26353837   -19420.28736082
  entropy T*S    EENTRO =        -0.41602102
  eigenvalues    EBANDS =     -2256.64926277
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98497745 eV

  energy without entropy =     -189.56895643  energy(sigma->0) =     -189.84630377


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0326
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6439: real time      1.6451
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6695: real time      1.6832

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.7197694E-05  ( 0.2714529E-05)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7492881 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4366.26764528
  -Hartree energ DENC   =    -12442.83219123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.03821759
  PAW double counting   =     19753.31816843   -19420.34166246
  entropy T*S    EENTRO =        -0.41640278
  eigenvalues    EBANDS =     -2256.65634573
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98497025 eV

  energy without entropy =     -189.56856747  energy(sigma->0) =     -189.84616932


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8619       2 -81.8625       3 -81.7949       4 -81.8609       5 -81.8565
       6 -81.7926       7 -81.7613       8 -81.7835       9 -81.8565      10 -81.7631
      11 -81.7782      12 -81.8654      13 -88.3423      14 -88.4283      15 -89.8091
      16 -88.3370      17 -88.4895      18 -89.8064      19 -88.4846      20 -88.5375
      21 -89.5531      22 -88.4906      23 -88.5336      24 -89.5529      25 -89.0691
      26 -88.9264      27 -88.8589      28 -89.0626      29 -88.9370      30 -88.8368
 
 
 
 E-fermi :   2.5858     XC(G=0):  -6.7579     alpha+bet : -7.7536

 Fermi energy:         2.5857609304

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6132      2.00000
      2     -32.5801      2.00000
      3     -32.5373      2.00000
      4     -32.5308      2.00000
      5     -32.4973      2.00000
      6     -32.4804      2.00000
      7     -32.4649      2.00000
      8     -32.4498      2.00000
      9     -32.1751      2.00000
     10     -32.1727      2.00000
     11     -32.0997      2.00000
     12     -32.0622      2.00000
     13     -16.1712      2.00000
     14     -16.0827      2.00000
     15     -15.9516      2.00000
     16     -15.8611      2.00000
     17     -15.7738      2.00000
     18     -15.7558      2.00000
     19     -15.7384      2.00000
     20     -15.7253      2.00000
     21     -15.6251      2.00000
     22     -15.6063      2.00000
     23     -15.5766      2.00000
     24     -15.5395      2.00000
     25     -15.4855      2.00000
     26     -15.4797      2.00000
     27     -15.4609      2.00000
     28     -15.4536      2.00000
     29     -15.4090      2.00000
     30     -15.3711      2.00000
     31     -15.3496      2.00000
     32     -15.3399      2.00000
     33     -15.3355      2.00000
     34     -15.3035      2.00000
     35     -15.2929      2.00000
     36     -15.2783      2.00000
     37     -15.2507      2.00000
     38     -15.2091      2.00000
     39     -15.1999      2.00000
     40     -15.1851      2.00000
     41     -15.1755      2.00000
     42     -15.0789      2.00000
     43     -15.0776      2.00000
     44     -15.0467      2.00000
     45     -14.9031      2.00000
     46     -14.8845      2.00000
     47     -14.8423      2.00000
     48     -14.7131      2.00000
     49     -10.6162      2.00000
     50     -10.4970      2.00000
     51     -10.2408      2.00000
     52     -10.2364      2.00000
     53      -9.9208      2.00000
     54      -9.7795      2.00000
     55      -9.7138      2.00000
     56      -9.6420      2.00000
     57      -9.6373      2.00000
     58      -9.4392      2.00000
     59      -9.4147      2.00000
     60      -9.2903      2.00000
     61      -9.0995      2.00000
     62      -9.0635      2.00000
     63      -9.0474      2.00000
     64      -8.9528      2.00000
     65      -8.8072      2.00000
     66      -8.7185      2.00000
     67      -2.5751      2.00000
     68      -2.4670      2.00000
     69      -2.3144      2.00000
     70      -2.2573      2.00000
     71      -1.9866      2.00000
     72      -1.9743      2.00000
     73      -1.7868      2.00000
     74      -1.7134      2.00000
     75      -1.6704      2.00000
     76      -1.6624      2.00000
     77      -1.5268      2.00000
     78      -1.4497      2.00000
     79      -1.2536      2.00000
     80      -1.2406      2.00000
     81      -1.1958      2.00000
     82      -1.1278      2.00000
     83      -1.0446      2.00000
     84      -0.9453      2.00000
     85      -0.9012      2.00000
     86      -0.8500      2.00000
     87      -0.7658      2.00000
     88      -0.6919      2.00000
     89      -0.6628      2.00000
     90      -0.6088      2.00000
     91      -0.5783      2.00000
     92      -0.5137      2.00000
     93      -0.5000      2.00000
     94      -0.4238      2.00000
     95      -0.3391      2.00000
     96      -0.2735      2.00000
     97      -0.2316      2.00000
     98      -0.2048      2.00000
     99      -0.1851      2.00000
    100      -0.0973      2.00000
    101      -0.0865      2.00000
    102      -0.0133      2.00000
    103       0.0629      2.00000
    104       0.0740      2.00000
    105       0.2002      2.00000
    106       0.2372      2.00000
    107       0.2474      2.00000
    108       0.2651      2.00000
    109       0.3666      2.00000
    110       0.4182      2.00000
    111       0.4407      2.00000
    112       0.5171      2.00000
    113       0.5574      2.00000
    114       0.5733      2.00000
    115       0.6671      2.00000
    116       0.7995      2.00000
    117       0.8930      2.00000
    118       0.9894      2.00000
    119       1.2519      2.00000
    120       1.3362      2.00000
    121       2.0790      2.00199
    122       2.5157      1.55462
    123       2.5428      1.35409
    124       2.5685      1.14542
    125       2.5863      0.99540
    126       2.6332      0.61112
    127       2.6347      0.59942
    128       2.6441      0.52897
    129       2.6523      0.47012
    130       2.6626      0.39956
    131       2.6717      0.34164
    132       2.6807      0.28802
    133       2.6846      0.26627
    134       2.6859      0.25930
    135       2.6962      0.20499
    136       2.7010      0.18192
    137       2.7058      0.15967
    138       2.7079      0.15031
    139       2.7137      0.12577
    140       2.7187      0.10601
    141       2.7223      0.09249
    142       2.7296      0.06733
    143       2.7313      0.06176
    144       2.7404      0.03422
    145       2.7469      0.01694
    146       2.7494      0.01096
    147       2.7595     -0.01115
    148       2.7605     -0.01324
    149       2.7619     -0.01588
    150       2.7701     -0.03001
    151       2.7734     -0.03497
    152       2.7760     -0.03857

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6084      2.00000
      2     -32.5850      2.00000
      3     -32.5374      2.00000
      4     -32.5308      2.00000
      5     -32.4932      2.00000
      6     -32.4796      2.00000
      7     -32.4661      2.00000
      8     -32.4538      2.00000
      9     -32.1752      2.00000
     10     -32.1729      2.00000
     11     -32.0954      2.00000
     12     -32.0667      2.00000
     13     -16.1495      2.00000
     14     -16.0709      2.00000
     15     -15.9544      2.00000
     16     -15.8835      2.00000
     17     -15.7615      2.00000
     18     -15.7337      2.00000
     19     -15.7302      2.00000
     20     -15.6945      2.00000
     21     -15.5952      2.00000
     22     -15.5868      2.00000
     23     -15.5732      2.00000
     24     -15.5578      2.00000
     25     -15.5085      2.00000
     26     -15.4830      2.00000
     27     -15.4777      2.00000
     28     -15.4543      2.00000
     29     -15.4214      2.00000
     30     -15.3710      2.00000
     31     -15.3497      2.00000
     32     -15.3416      2.00000
     33     -15.3377      2.00000
     34     -15.3228      2.00000
     35     -15.2970      2.00000
     36     -15.2629      2.00000
     37     -15.2585      2.00000
     38     -15.2249      2.00000
     39     -15.1851      2.00000
     40     -15.1736      2.00000
     41     -15.1562      2.00000
     42     -15.0940      2.00000
     43     -15.0848      2.00000
     44     -15.0359      2.00000
     45     -14.9297      2.00000
     46     -14.9210      2.00000
     47     -14.8347      2.00000
     48     -14.7524      2.00000
     49     -10.5592      2.00000
     50     -10.4820      2.00000
     51     -10.2319      2.00000
     52     -10.2275      2.00000
     53      -9.8880      2.00000
     54      -9.7837      2.00000
     55      -9.7035      2.00000
     56      -9.6587      2.00000
     57      -9.6197      2.00000
     58      -9.4303      2.00000
     59      -9.3839      2.00000
     60      -9.2825      2.00000
     61      -9.1239      2.00000
     62      -9.0863      2.00000
     63      -9.0278      2.00000
     64      -8.9701      2.00000
     65      -8.8505      2.00000
     66      -8.7707      2.00000
     67      -2.6188      2.00000
     68      -2.5066      2.00000
     69      -2.2539      2.00000
     70      -2.2219      2.00000
     71      -2.0010      2.00000
     72      -1.9666      2.00000
     73      -1.8129      2.00000
     74      -1.7664      2.00000
     75      -1.7201      2.00000
     76      -1.6273      2.00000
     77      -1.4990      2.00000
     78      -1.4573      2.00000
     79      -1.3043      2.00000
     80      -1.2945      2.00000
     81      -1.2146      2.00000
     82      -1.1885      2.00000
     83      -1.1031      2.00000
     84      -0.9652      2.00000
     85      -0.8918      2.00000
     86      -0.8306      2.00000
     87      -0.8014      2.00000
     88      -0.7664      2.00000
     89      -0.7085      2.00000
     90      -0.6668      2.00000
     91      -0.5467      2.00000
     92      -0.5234      2.00000
     93      -0.4838      2.00000
     94      -0.4739      2.00000
     95      -0.3689      2.00000
     96      -0.3555      2.00000
     97      -0.2236      2.00000
     98      -0.1733      2.00000
     99      -0.1044      2.00000
    100      -0.0940      2.00000
    101       0.0029      2.00000
    102       0.0387      2.00000
    103       0.0755      2.00000
    104       0.0932      2.00000
    105       0.2090      2.00000
    106       0.2140      2.00000
    107       0.2406      2.00000
    108       0.3218      2.00000
    109       0.3909      2.00000
    110       0.4224      2.00000
    111       0.4402      2.00000
    112       0.4890      2.00000
    113       0.6079      2.00000
    114       0.6550      2.00000
    115       0.7803      2.00000
    116       0.8422      2.00000
    117       0.9310      2.00000
    118       1.0543      2.00000
    119       1.1937      2.00000
    120       1.2823      2.00000
    121       2.2371      2.03342
    122       2.4860      1.73914
    123       2.5217      1.51244
    124       2.5941      0.92964
    125       2.5997      0.88275
    126       2.6307      0.63003
    127       2.6322      0.61867
    128       2.6484      0.49750
    129       2.6573      0.43547
    130       2.6613      0.40831
    131       2.6711      0.34548
    132       2.6785      0.30072
    133       2.6888      0.24360
    134       2.6926      0.22357
    135       2.6943      0.21496
    136       2.7041      0.16734
    137       2.7052      0.16268
    138       2.7081      0.14958
    139       2.7128      0.12971
    140       2.7174      0.11126
    141       2.7182      0.10794
    142       2.7233      0.08883
    143       2.7343      0.05225
    144       2.7435      0.02584
    145       2.7447      0.02253
    146       2.7533      0.00183
    147       2.7560     -0.00410
    148       2.7606     -0.01328
    149       2.7665     -0.02406
    150       2.7685     -0.02741
    151       2.7707     -0.03081
    152       2.7729     -0.03418

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5975      2.00000
      2     -32.5959      2.00000
      3     -32.5373      2.00000
      4     -32.5308      2.00000
      5     -32.4885      2.00000
      6     -32.4760      2.00000
      7     -32.4706      2.00000
      8     -32.4575      2.00000
      9     -32.1753      2.00000
     10     -32.1729      2.00000
     11     -32.0889      2.00000
     12     -32.0732      2.00000
     13     -16.1014      2.00000
     14     -16.0977      2.00000
     15     -15.9252      2.00000
     16     -15.9215      2.00000
     17     -15.7433      2.00000
     18     -15.7406      2.00000
     19     -15.6501      2.00000
     20     -15.6471      2.00000
     21     -15.6205      2.00000
     22     -15.6176      2.00000
     23     -15.5529      2.00000
     24     -15.5481      2.00000
     25     -15.5083      2.00000
     26     -15.5028      2.00000
     27     -15.4889      2.00000
     28     -15.4784      2.00000
     29     -15.3969      2.00000
     30     -15.3958      2.00000
     31     -15.3634      2.00000
     32     -15.3514      2.00000
     33     -15.3363      2.00000
     34     -15.3270      2.00000
     35     -15.3041      2.00000
     36     -15.2985      2.00000
     37     -15.2431      2.00000
     38     -15.2416      2.00000
     39     -15.1540      2.00000
     40     -15.1461      2.00000
     41     -15.1168      2.00000
     42     -15.1156      2.00000
     43     -15.0524      2.00000
     44     -15.0455      2.00000
     45     -14.9814      2.00000
     46     -14.9787      2.00000
     47     -14.8090      2.00000
     48     -14.8032      2.00000
     49     -10.4887      2.00000
     50     -10.4816      2.00000
     51     -10.2229      2.00000
     52     -10.2192      2.00000
     53      -9.8111      2.00000
     54      -9.8030      2.00000
     55      -9.7029      2.00000
     56      -9.6947      2.00000
     57      -9.5279      2.00000
     58      -9.5130      2.00000
     59      -9.3211      2.00000
     60      -9.3017      2.00000
     61      -9.1154      2.00000
     62      -9.1070      2.00000
     63      -9.0162      2.00000
     64      -8.9990      2.00000
     65      -8.8671      2.00000
     66      -8.8509      2.00000
     67      -2.6077      2.00000
     68      -2.5993      2.00000
     69      -2.1483      2.00000
     70      -2.1412      2.00000
     71      -2.0593      2.00000
     72      -2.0489      2.00000
     73      -1.8111      2.00000
     74      -1.8085      2.00000
     75      -1.6769      2.00000
     76      -1.6726      2.00000
     77      -1.5007      2.00000
     78      -1.4904      2.00000
     79      -1.3357      2.00000
     80      -1.3263      2.00000
     81      -1.2691      2.00000
     82      -1.2613      2.00000
     83      -1.0430      2.00000
     84      -1.0292      2.00000
     85      -0.9181      2.00000
     86      -0.9137      2.00000
     87      -0.7966      2.00000
     88      -0.7796      2.00000
     89      -0.7428      2.00000
     90      -0.7171      2.00000
     91      -0.5591      2.00000
     92      -0.5528      2.00000
     93      -0.4478      2.00000
     94      -0.4397      2.00000
     95      -0.3160      2.00000
     96      -0.3055      2.00000
     97      -0.2147      2.00000
     98      -0.1719      2.00000
     99      -0.0784      2.00000
    100      -0.0664      2.00000
    101      -0.0397      2.00000
    102      -0.0239      2.00000
    103       0.0852      2.00000
    104       0.0892      2.00000
    105       0.1832      2.00000
    106       0.1947      2.00000
    107       0.3130      2.00000
    108       0.3244      2.00000
    109       0.4380      2.00000
    110       0.4529      2.00000
    111       0.5443      2.00000
    112       0.5562      2.00000
    113       0.6579      2.00000
    114       0.6750      2.00000
    115       0.7971      2.00000
    116       0.8103      2.00000
    117       1.0093      2.00000
    118       1.0406      2.00000
    119       1.2366      2.00000
    120       1.2380      2.00000
    121       2.4308      1.96651
    122       2.4318      1.96384
    123       2.5568      1.24245
    124       2.5582      1.23042
    125       2.5984      0.89343
    126       2.5995      0.88417
    127       2.6466      0.51034
    128       2.6473      0.50580
    129       2.6586      0.42633
    130       2.6593      0.42174
    131       2.6706      0.34860
    132       2.6716      0.34269
    133       2.6903      0.23543
    134       2.6913      0.23025
    135       2.6975      0.19854
    136       2.6990      0.19139
    137       2.7024      0.17522
    138       2.7037      0.16922
    139       2.7133      0.12773
    140       2.7159      0.11722
    141       2.7281      0.07213
    142       2.7288      0.06982
    143       2.7354      0.04874
    144       2.7358      0.04758
    145       2.7543     -0.00045
    146       2.7554     -0.00266
    147       2.7603     -0.01271
    148       2.7612     -0.01453
    149       2.7659     -0.02304
    150       2.7673     -0.02544
    151       2.7724     -0.03352
    152       2.7737     -0.03536

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6131      2.00000
      2     -32.5802      2.00000
      3     -32.5373      2.00000
      4     -32.5308      2.00000
      5     -32.4972      2.00000
      6     -32.4804      2.00000
      7     -32.4649      2.00000
      8     -32.4499      2.00000
      9     -32.1751      2.00000
     10     -32.1727      2.00000
     11     -32.0997      2.00000
     12     -32.0623      2.00000
     13     -16.1713      2.00000
     14     -16.0824      2.00000
     15     -15.9520      2.00000
     16     -15.8602      2.00000
     17     -15.7719      2.00000
     18     -15.7490      2.00000
     19     -15.7408      2.00000
     20     -15.7174      2.00000
     21     -15.6312      2.00000
     22     -15.6158      2.00000
     23     -15.5849      2.00000
     24     -15.5632      2.00000
     25     -15.4850      2.00000
     26     -15.4719      2.00000
     27     -15.4560      2.00000
     28     -15.4128      2.00000
     29     -15.4000      2.00000
     30     -15.3785      2.00000
     31     -15.3609      2.00000
     32     -15.3496      2.00000
     33     -15.3382      2.00000
     34     -15.3128      2.00000
     35     -15.3034      2.00000
     36     -15.2877      2.00000
     37     -15.2335      2.00000
     38     -15.2263      2.00000
     39     -15.1895      2.00000
     40     -15.1685      2.00000
     41     -15.1595      2.00000
     42     -15.0792      2.00000
     43     -15.0767      2.00000
     44     -15.0521      2.00000
     45     -14.9043      2.00000
     46     -14.8867      2.00000
     47     -14.8474      2.00000
     48     -14.7131      2.00000
     49     -10.5934      2.00000
     50     -10.5161      2.00000
     51     -10.2499      2.00000
     52     -10.2314      2.00000
     53      -9.9386      2.00000
     54      -9.7721      2.00000
     55      -9.7286      2.00000
     56      -9.6283      2.00000
     57      -9.6254      2.00000
     58      -9.4601      2.00000
     59      -9.3597      2.00000
     60      -9.3149      2.00000
     61      -9.0895      2.00000
     62      -9.0830      2.00000
     63      -9.0518      2.00000
     64      -8.9456      2.00000
     65      -8.8065      2.00000
     66      -8.7218      2.00000
     67      -2.5723      2.00000
     68      -2.4710      2.00000
     69      -2.3105      2.00000
     70      -2.2577      2.00000
     71      -2.0070      2.00000
     72      -1.9565      2.00000
     73      -1.8018      2.00000
     74      -1.7156      2.00000
     75      -1.6735      2.00000
     76      -1.5866      2.00000
     77      -1.4736      2.00000
     78      -1.4621      2.00000
     79      -1.3469      2.00000
     80      -1.2665      2.00000
     81      -1.1647      2.00000
     82      -1.1258      2.00000
     83      -1.0520      2.00000
     84      -0.9511      2.00000
     85      -0.9057      2.00000
     86      -0.8386      2.00000
     87      -0.8269      2.00000
     88      -0.7825      2.00000
     89      -0.6639      2.00000
     90      -0.6490      2.00000
     91      -0.5592      2.00000
     92      -0.5123      2.00000
     93      -0.4077      2.00000
     94      -0.3587      2.00000
     95      -0.2909      2.00000
     96      -0.2704      2.00000
     97      -0.2570      2.00000
     98      -0.1848      2.00000
     99      -0.1758      2.00000
    100      -0.0908      2.00000
    101      -0.0894      2.00000
    102      -0.0420      2.00000
    103       0.0573      2.00000
    104       0.1071      2.00000
    105       0.1915      2.00000
    106       0.2358      2.00000
    107       0.2601      2.00000
    108       0.3044      2.00000
    109       0.3590      2.00000
    110       0.3624      2.00000
    111       0.4237      2.00000
    112       0.4800      2.00000
    113       0.5756      2.00000
    114       0.5872      2.00000
    115       0.6949      2.00000
    116       0.8128      2.00000
    117       0.8364      2.00000
    118       1.0094      2.00000
    119       1.2622      2.00000
    120       1.3125      2.00000
    121       2.0881      2.00244
    122       2.5295      1.45613
    123       2.5308      1.44641
    124       2.5668      1.15958
    125       2.5831      1.02251
    126       2.6287      0.64573
    127       2.6388      0.56811
    128       2.6519      0.47294
    129       2.6533      0.46320
    130       2.6623      0.40204
    131       2.6768      0.31122
    132       2.6787      0.29973
    133       2.6791      0.29761
    134       2.6900      0.23717
    135       2.6959      0.20644
    136       2.7006      0.18379
    137       2.7058      0.15977
    138       2.7097      0.14258
    139       2.7117      0.13402
    140       2.7146      0.12221
    141       2.7203      0.09992
    142       2.7238      0.08713
    143       2.7319      0.05962
    144       2.7372      0.04341
    145       2.7428      0.02764
    146       2.7499      0.00977
    147       2.7591     -0.01047
    148       2.7694     -0.02884
    149       2.7700     -0.02973
    150       2.7715     -0.03205
    151       2.7729     -0.03419
    152       2.7831     -0.04740

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6084      2.00000
      2     -32.5850      2.00000
      3     -32.5373      2.00000
      4     -32.5308      2.00000
      5     -32.4932      2.00000
      6     -32.4796      2.00000
      7     -32.4661      2.00000
      8     -32.4537      2.00000
      9     -32.1752      2.00000
     10     -32.1728      2.00000
     11     -32.0954      2.00000
     12     -32.0667      2.00000
     13     -16.1495      2.00000
     14     -16.0704      2.00000
     15     -15.9550      2.00000
     16     -15.8833      2.00000
     17     -15.7580      2.00000
     18     -15.7360      2.00000
     19     -15.7268      2.00000
     20     -15.6873      2.00000
     21     -15.5951      2.00000
     22     -15.5910      2.00000
     23     -15.5739      2.00000
     24     -15.5673      2.00000
     25     -15.5264      2.00000
     26     -15.4968      2.00000
     27     -15.4888      2.00000
     28     -15.4121      2.00000
     29     -15.4042      2.00000
     30     -15.3646      2.00000
     31     -15.3615      2.00000
     32     -15.3513      2.00000
     33     -15.3458      2.00000
     34     -15.3255      2.00000
     35     -15.2959      2.00000
     36     -15.2720      2.00000
     37     -15.2346      2.00000
     38     -15.2308      2.00000
     39     -15.1867      2.00000
     40     -15.1676      2.00000
     41     -15.1507      2.00000
     42     -15.0917      2.00000
     43     -15.0863      2.00000
     44     -15.0387      2.00000
     45     -14.9308      2.00000
     46     -14.9232      2.00000
     47     -14.8381      2.00000
     48     -14.7522      2.00000
     49     -10.5456      2.00000
     50     -10.4931      2.00000
     51     -10.2339      2.00000
     52     -10.2260      2.00000
     53      -9.8952      2.00000
     54      -9.7973      2.00000
     55      -9.7037      2.00000
     56      -9.6612      2.00000
     57      -9.5960      2.00000
     58      -9.4493      2.00000
     59      -9.3373      2.00000
     60      -9.3036      2.00000
     61      -9.1394      2.00000
     62      -9.0752      2.00000
     63      -9.0324      2.00000
     64      -8.9659      2.00000
     65      -8.8504      2.00000
     66      -8.7747      2.00000
     67      -2.6167      2.00000
     68      -2.5133      2.00000
     69      -2.2413      2.00000
     70      -2.2260      2.00000
     71      -1.9905      2.00000
     72      -1.9765      2.00000
     73      -1.8355      2.00000
     74      -1.7749      2.00000
     75      -1.7216      2.00000
     76      -1.5942      2.00000
     77      -1.4645      2.00000
     78      -1.4118      2.00000
     79      -1.3001      2.00000
     80      -1.2920      2.00000
     81      -1.2495      2.00000
     82      -1.2073      2.00000
     83      -1.0907      2.00000
     84      -1.0038      2.00000
     85      -0.9244      2.00000
     86      -0.8734      2.00000
     87      -0.7997      2.00000
     88      -0.7846      2.00000
     89      -0.7235      2.00000
     90      -0.7044      2.00000
     91      -0.5998      2.00000
     92      -0.5183      2.00000
     93      -0.4537      2.00000
     94      -0.4234      2.00000
     95      -0.3242      2.00000
     96      -0.2761      2.00000
     97      -0.2428      2.00000
     98      -0.1472      2.00000
     99      -0.1291      2.00000
    100      -0.0583      2.00000
    101       0.0126      2.00000
    102       0.0361      2.00000
    103       0.0985      2.00000
    104       0.1742      2.00000
    105       0.1833      2.00000
    106       0.2227      2.00000
    107       0.2533      2.00000
    108       0.3036      2.00000
    109       0.3182      2.00000
    110       0.3866      2.00000
    111       0.4162      2.00000
    112       0.4937      2.00000
    113       0.6135      2.00000
    114       0.6256      2.00000
    115       0.7679      2.00000
    116       0.8546      2.00000
    117       0.9148      2.00000
    118       1.0674      2.00000
    119       1.2210      2.00000
    120       1.2784      2.00000
    121       2.2410      2.03504
    122       2.4978      1.67075
    123       2.5107      1.58813
    124       2.5900      0.96409
    125       2.6011      0.87102
    126       2.6247      0.67727
    127       2.6311      0.62683
    128       2.6534      0.46204
    129       2.6568      0.43905
    130       2.6653      0.38199
    131       2.6679      0.36538
    132       2.6822      0.27980
    133       2.6871      0.25263
    134       2.6932      0.22040
    135       2.6978      0.19737
    136       2.7030      0.17241
    137       2.7051      0.16275
    138       2.7100      0.14123
    139       2.7112      0.13649
    140       2.7184      0.10712
    141       2.7207      0.09867
    142       2.7260      0.07944
    143       2.7298      0.06667
    144       2.7413      0.03164
    145       2.7442      0.02393
    146       2.7509      0.00734
    147       2.7520      0.00474
    148       2.7573     -0.00679
    149       2.7618     -0.01571
    150       2.7721     -0.03306
    151       2.7733     -0.03474
    152       2.7786     -0.04205

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.5974      2.00000
      2     -32.5958      2.00000
      3     -32.5373      2.00000
      4     -32.5308      2.00000
      5     -32.4885      2.00000
      6     -32.4760      2.00000
      7     -32.4705      2.00000
      8     -32.4575      2.00000
      9     -32.1752      2.00000
     10     -32.1729      2.00000
     11     -32.0889      2.00000
     12     -32.0732      2.00000
     13     -16.1012      2.00000
     14     -16.0974      2.00000
     15     -15.9257      2.00000
     16     -15.9220      2.00000
     17     -15.7400      2.00000
     18     -15.7375      2.00000
     19     -15.6474      2.00000
     20     -15.6461      2.00000
     21     -15.6202      2.00000
     22     -15.6177      2.00000
     23     -15.5576      2.00000
     24     -15.5507      2.00000
     25     -15.5231      2.00000
     26     -15.5188      2.00000
     27     -15.4777      2.00000
     28     -15.4685      2.00000
     29     -15.4038      2.00000
     30     -15.4003      2.00000
     31     -15.3621      2.00000
     32     -15.3497      2.00000
     33     -15.3354      2.00000
     34     -15.3263      2.00000
     35     -15.3030      2.00000
     36     -15.2967      2.00000
     37     -15.2303      2.00000
     38     -15.2289      2.00000
     39     -15.1537      2.00000
     40     -15.1458      2.00000
     41     -15.1224      2.00000
     42     -15.1202      2.00000
     43     -15.0530      2.00000
     44     -15.0461      2.00000
     45     -14.9824      2.00000
     46     -14.9797      2.00000
     47     -14.8099      2.00000
     48     -14.8039      2.00000
     49     -10.4885      2.00000
     50     -10.4814      2.00000
     51     -10.2226      2.00000
     52     -10.2191      2.00000
     53      -9.8113      2.00000
     54      -9.8039      2.00000
     55      -9.7043      2.00000
     56      -9.6949      2.00000
     57      -9.5290      2.00000
     58      -9.5151      2.00000
     59      -9.3154      2.00000
     60      -9.2972      2.00000
     61      -9.1160      2.00000
     62      -9.1079      2.00000
     63      -9.0169      2.00000
     64      -8.9996      2.00000
     65      -8.8682      2.00000
     66      -8.8520      2.00000
     67      -2.6090      2.00000
     68      -2.6015      2.00000
     69      -2.1544      2.00000
     70      -2.1465      2.00000
     71      -2.0500      2.00000
     72      -2.0404      2.00000
     73      -1.8121      2.00000
     74      -1.8065      2.00000
     75      -1.7017      2.00000
     76      -1.6982      2.00000
     77      -1.4459      2.00000
     78      -1.4328      2.00000
     79      -1.3333      2.00000
     80      -1.3180      2.00000
     81      -1.2744      2.00000
     82      -1.2628      2.00000
     83      -1.0171      2.00000
     84      -1.0068      2.00000
     85      -0.9617      2.00000
     86      -0.9392      2.00000
     87      -0.8558      2.00000
     88      -0.8399      2.00000
     89      -0.7518      2.00000
     90      -0.7261      2.00000
     91      -0.5871      2.00000
     92      -0.5722      2.00000
     93      -0.4534      2.00000
     94      -0.4428      2.00000
     95      -0.2905      2.00000
     96      -0.2765      2.00000
     97      -0.1231      2.00000
     98      -0.1171      2.00000
     99      -0.0877      2.00000
    100      -0.0808      2.00000
    101      -0.0351      2.00000
    102      -0.0213      2.00000
    103       0.0880      2.00000
    104       0.0961      2.00000
    105       0.2210      2.00000
    106       0.2310      2.00000
    107       0.3106      2.00000
    108       0.3228      2.00000
    109       0.4161      2.00000
    110       0.4290      2.00000
    111       0.5276      2.00000
    112       0.5432      2.00000
    113       0.6302      2.00000
    114       0.6407      2.00000
    115       0.7879      2.00000
    116       0.8062      2.00000
    117       1.0160      2.00000
    118       1.0460      2.00000
    119       1.2436      2.00000
    120       1.2449      2.00000
    121       2.4348      1.95503
    122       2.4355      1.95316
    123       2.5522      1.27941
    124       2.5535      1.26902
    125       2.6018      0.86486
    126       2.6029      0.85517
    127       2.6391      0.56611
    128       2.6399      0.56024
    129       2.6588      0.42507
    130       2.6598      0.41833
    131       2.6729      0.33477
    132       2.6738      0.32889
    133       2.6938      0.21724
    134       2.6955      0.20858
    135       2.6998      0.18779
    136       2.7010      0.18190
    137       2.7063      0.15765
    138       2.7067      0.15600
    139       2.7144      0.12291
    140       2.7170      0.11264
    141       2.7199      0.10162
    142       2.7205      0.09917
    143       2.7362      0.04654
    144       2.7367      0.04508
    145       2.7542     -0.00004
    146       2.7545     -0.00083
    147       2.7594     -0.01100
    148       2.7610     -0.01416
    149       2.7645     -0.02060
    150       2.7652     -0.02177
    151       2.7760     -0.03861
    152       2.7786     -0.04205


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.344 -18.234   0.035  -0.144   0.042  -0.023   0.088  -0.025
-18.234   9.376  -0.017   0.069  -0.020   0.013  -0.054   0.015
  0.035  -0.017  13.365   0.001   0.002  -6.371  -0.002  -0.001
 -0.144   0.069   0.001  13.359   0.002  -0.002  -6.354  -0.004
  0.042  -0.020   0.002   0.002  13.356  -0.001  -0.004  -6.358
 -0.023   0.013  -6.371  -0.002  -0.001  14.249   0.003   0.003
  0.088  -0.054  -0.002  -6.354  -0.004   0.003  14.234   0.003
 -0.025   0.015  -0.001  -0.004  -6.358   0.003   0.003  14.234
  0.002   0.000   0.016  -0.002   0.010  -0.007   0.000  -0.006
  0.001   0.000  -0.044   0.011  -0.002   0.020  -0.006   0.000
  0.000   0.000  -0.007  -0.055  -0.008   0.004   0.024   0.003
  0.001  -0.000  -0.002   0.013  -0.046   0.000  -0.006   0.020
 -0.004   0.001  -0.012  -0.001   0.012   0.007   0.000  -0.005
 -0.004  -0.000  -0.030   0.003  -0.019   0.015  -0.001   0.012
 -0.003   0.000   0.083  -0.021   0.003  -0.042   0.012  -0.001
  0.002  -0.001   0.013   0.105   0.015  -0.008  -0.052  -0.007
 -0.002   0.001   0.003  -0.025   0.087  -0.001   0.013  -0.044
  0.008  -0.002   0.024   0.002  -0.022  -0.014  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.002  -0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.980  -0.052   0.002  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.052   0.607  -0.006  -0.150   0.029   0.002   0.028  -0.004  -0.014  -0.007  -0.051   0.079  -0.031  -0.002  -0.004  -0.009
  0.002  -0.006   2.021  -0.003  -0.007  -0.010   0.002   0.004   0.013  -0.079   0.011  -0.035   0.021  -0.001  -0.006   0.002
 -0.010  -0.150  -0.003   2.004   0.003   0.002   0.002  -0.003  -0.034   0.001  -0.087  -0.008  -0.002  -0.004  -0.002  -0.005
  0.003   0.029  -0.007   0.003   2.020   0.004  -0.003  -0.009  -0.003  -0.035  -0.033  -0.085   0.031  -0.002  -0.004  -0.002
 -0.001   0.002  -0.010   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.020  -0.003   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.028   0.002   0.002  -0.003  -0.000   0.004   0.001   0.013  -0.003   0.022   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.009  -0.001   0.001   0.006   0.000   0.013   0.011   0.023  -0.008  -0.000   0.002   0.002
  0.007  -0.014   0.013  -0.034  -0.003  -0.005   0.013   0.000   0.371  -0.025   0.102   0.058   0.028   0.054  -0.004   0.018
  0.003  -0.007  -0.079   0.001  -0.035   0.020  -0.003   0.013  -0.025   0.341  -0.019   0.119   0.054  -0.004   0.051  -0.003
  0.012  -0.051   0.011  -0.087  -0.033  -0.003   0.022   0.011   0.102  -0.019   0.371   0.025   0.046   0.019  -0.003   0.049
 -0.006   0.079  -0.035  -0.008  -0.085   0.013   0.006   0.023   0.058   0.119   0.025   0.353   0.070   0.007   0.020   0.005
  0.001  -0.031   0.021  -0.002   0.031  -0.005   0.001  -0.008   0.028   0.054   0.046   0.070   0.479   0.005   0.011   0.005
  0.002  -0.002  -0.001  -0.004  -0.002  -0.001   0.002  -0.000   0.054  -0.004   0.019   0.007   0.005   0.009  -0.001   0.003
  0.001  -0.004  -0.006  -0.002  -0.004   0.003  -0.001   0.002  -0.004   0.051  -0.003   0.020   0.011  -0.001   0.008  -0.001
  0.001  -0.009   0.002  -0.005  -0.002  -0.001   0.003   0.002   0.018  -0.003   0.049   0.005   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.005   0.002   0.001   0.003   0.007   0.020   0.005   0.051   0.013   0.001   0.004   0.001
 -0.002  -0.004   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.012   0.025  -0.022   0.028  -0.064   0.011  -0.017   0.005  -0.151  -0.022  -0.149  -0.170  -0.282  -0.023  -0.005  -0.021
  0.034  -0.460  -0.000  -0.005   0.002   0.013  -0.037  -0.010  -0.360   0.041  -0.166  -0.071   0.034  -0.057   0.010  -0.024
 -0.007   0.145  -0.153  -0.027   0.076   0.022   0.010  -0.040  -0.004  -0.354   0.020  -0.252  -0.230   0.001  -0.061   0.004
 -0.001   0.119   0.021  -0.159  -0.026  -0.008   0.020   0.005   0.182  -0.006  -0.115  -0.011  -0.011   0.028  -0.004  -0.017
  0.018  -0.261   0.078   0.060  -0.132  -0.041  -0.017   0.011  -0.059  -0.261  -0.041  -0.391  -0.269  -0.009  -0.042  -0.006
  0.002  -0.038   0.055  -0.003   0.080  -0.028  -0.001  -0.032   0.025  -0.228  -0.012  -0.260  -0.236   0.004  -0.039  -0.002
 -0.017  -0.013   0.123   0.036  -0.006  -0.031  -0.019  -0.001  -0.153   0.193  -0.129   0.020   0.425  -0.028   0.034  -0.019
  0.012  -0.013   0.040  -0.033   0.071  -0.018   0.018  -0.007   0.213   0.036   0.143   0.201   0.305   0.029   0.007   0.022
 -0.037   0.500   0.003  -0.004  -0.013  -0.014   0.041   0.014   0.402  -0.057   0.182   0.088  -0.031   0.065  -0.012   0.027
  0.008  -0.158   0.183   0.034  -0.092  -0.031  -0.012   0.046   0.037   0.414  -0.050   0.292   0.244   0.001   0.070  -0.006
  0.001  -0.103  -0.023   0.175   0.034   0.008  -0.023  -0.008  -0.224   0.015   0.172  -0.008   0.005  -0.033   0.005   0.024
 -0.020   0.290  -0.091  -0.065   0.148   0.045   0.017  -0.015   0.095   0.281  -0.017   0.463   0.294   0.012   0.046   0.002
 -0.002   0.053  -0.065   0.004  -0.096   0.031   0.001   0.037  -0.016   0.277   0.013   0.304   0.247  -0.003   0.045   0.002
  0.017   0.017  -0.142  -0.041   0.002   0.036   0.021   0.003   0.199  -0.211   0.114   0.002  -0.530   0.033  -0.037   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0432: real time      0.0432
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7596: real time      0.7598
    STRESS:  cpu time      1.0856: real time      1.0859
    FORCOR:  cpu time      0.0205: real time      0.0205
    FORHAR:  cpu time      0.0063: real time      0.0063
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5717.81796  5694.64559-15778.77691    -2.01183     7.46110   177.25466
  Hartree 10501.33502 10462.36761 -8520.93279    -1.04303     3.34292    94.14464
  E(xc)   -1031.47670 -1031.69572 -1035.40796     0.00117     0.02253     0.48994
  Local  -21178.48704-21110.66065 19358.15290     3.04665   -10.74106  -272.57120
  n-local  2085.19835  2085.99881  2097.41068     0.00225    -0.00217    -1.66406
  augment  -548.96199  -546.73911  -544.59289    -0.02653    -0.04342    -0.26734
  Kinetic  3934.07950  3922.70487  3911.72943     0.09265     0.02536     1.98865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.78426    -9.66794     1.29309     0.06132     0.06525    -0.62471
  in kB      -8.66385   -12.34647     1.65135     0.07830     0.08333    -0.79779
  external pressure =       -6.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.548E+02 -.686E+02 0.658E+03   0.526E+02 0.673E+02 -.651E+03   0.185E+01 0.213E+01 -.669E+01   -.133E-01 -.626E-01 0.292E-01
   -.932E+02 -.596E+02 -.649E+03   0.894E+02 0.606E+02 0.642E+03   0.379E+01 -.102E+01 0.612E+01   -.101E-01 -.220E-01 -.644E-02
   0.884E+02 -.339E+02 -.215E+02   -.850E+02 0.366E+02 0.194E+02   -.343E+01 -.277E+01 0.203E+01   0.128E-01 -.427E-01 -.761E-02
   -.535E+02 0.697E+02 0.662E+03   0.513E+02 -.684E+02 -.655E+03   0.182E+01 -.216E+01 -.674E+01   -.444E-02 0.463E-01 -.506E-02
   -.928E+02 0.539E+02 -.653E+03   0.889E+02 -.551E+02 0.646E+03   0.400E+01 0.144E+01 0.612E+01   -.773E-02 0.111E-02 -.308E-02
   0.846E+02 0.299E+02 -.191E+02   -.814E+02 -.328E+02 0.168E+02   -.318E+01 0.285E+01 0.237E+01   0.349E-02 0.698E-01 -.311E-01
   0.158E+02 -.187E+02 0.700E+03   -.152E+02 0.180E+02 -.692E+03   -.525E+00 0.263E+00 -.688E+01   -.713E-02 -.176E-01 -.210E-02
   0.251E+02 -.748E+00 -.629E+03   -.238E+02 0.185E+00 0.622E+03   -.120E+01 0.487E+00 0.705E+01   0.259E-02 0.246E-01 -.629E-01
   0.221E+02 -.261E+01 -.218E+02   -.216E+02 0.283E+01 0.195E+02   -.408E+00 -.176E+00 0.228E+01   0.299E-02 -.511E-01 0.148E-01
   0.135E+02 0.153E+02 0.700E+03   -.130E+02 -.147E+02 -.692E+03   -.389E+00 -.169E+00 -.685E+01   -.976E-02 0.664E-01 -.137E-01
   0.266E+02 0.192E+01 -.626E+03   -.253E+02 -.139E+01 0.619E+03   -.124E+01 -.584E+00 0.706E+01   -.110E-01 0.551E-01 -.582E-01
   0.254E+02 0.109E+02 -.328E+02   -.249E+02 -.110E+02 0.310E+02   -.472E+00 0.136E+00 0.169E+01   -.186E-01 -.238E-01 0.953E-02
   -.209E+01 -.547E+02 0.371E+03   0.208E+01 0.551E+02 -.371E+03   0.721E+00 -.644E+00 -.207E+00   -.112E-01 0.144E-01 0.230E-01
   0.726E+01 -.721E+02 -.363E+03   -.692E+01 0.719E+02 0.363E+03   -.286E+00 0.236E+00 0.415E+00   -.249E-02 -.138E-01 -.152E-01
   0.356E+01 -.168E+02 0.126E+02   -.402E+01 0.165E+02 -.121E+02   0.469E+00 0.266E+00 -.425E+00   0.863E-02 0.146E-01 -.614E-01
   0.435E+01 0.546E+02 0.372E+03   -.415E+01 -.550E+02 -.371E+03   0.413E+00 0.787E+00 -.173E+00   -.587E-02 -.414E-01 0.173E-01
   0.544E+01 0.800E+02 -.360E+03   -.508E+01 -.794E+02 0.359E+03   -.466E+00 -.704E+00 0.603E+00   -.741E-02 -.594E-01 -.153E-01
   0.383E+01 0.160E+02 0.127E+02   -.425E+01 -.157E+02 -.125E+02   0.455E+00 -.337E+00 -.183E+00   -.110E-01 0.154E-01 -.626E-01
   0.498E+02 0.317E+02 0.377E+03   -.508E+02 -.313E+02 -.377E+03   0.149E+01 0.140E+00 -.522E+00   -.323E-01 0.157E-01 0.151E-01
   0.865E+02 0.437E+02 -.379E+03   -.862E+02 -.432E+02 0.379E+03   -.356E+00 -.436E+00 0.284E+00   -.423E-01 0.514E-02 -.174E-01
   -.165E+02 0.303E+02 0.734E+01   0.168E+02 -.304E+02 -.745E+01   -.257E+00 -.391E-01 0.264E+00   -.339E-01 0.756E-01 -.320E-01
   0.504E+02 -.280E+02 0.377E+03   -.514E+02 0.277E+02 -.377E+03   0.148E+01 -.239E+00 -.576E+00   -.242E-01 -.189E-01 0.235E-01
   0.842E+02 -.470E+02 -.380E+03   -.840E+02 0.465E+02 0.379E+03   -.181E+00 0.460E+00 0.437E+00   -.249E-02 -.108E-01 -.184E-01
   -.178E+02 -.325E+02 0.656E+01   0.181E+02 0.326E+02 -.671E+01   -.150E+00 0.123E+00 0.261E+00   -.205E-01 -.484E-01 -.702E-02
   -.545E+02 -.454E+02 -.296E+02   0.537E+02 0.445E+02 0.295E+02   0.714E+00 0.951E+00 0.126E+00   0.281E-01 -.439E-02 0.276E-01
   -.209E+02 -.366E+02 0.321E+03   0.219E+02 0.375E+02 -.321E+03   -.176E+01 -.152E+01 -.163E+01   0.134E-01 -.606E-01 0.775E-02
   -.579E+02 -.785E+02 -.355E+03   0.579E+02 0.774E+02 0.355E+03   -.121E+00 0.113E+01 0.843E-01   0.284E-02 0.123E-01 -.957E-02
   -.553E+02 0.475E+02 -.311E+02   0.546E+02 -.464E+02 0.310E+02   0.690E+00 -.108E+01 0.118E+00   0.554E-01 -.204E-01 -.157E-02
   -.196E+02 0.344E+02 0.322E+03   0.206E+02 -.353E+02 -.322E+03   -.184E+01 0.156E+01 -.171E+01   0.272E-01 0.769E-01 0.354E-02
   -.593E+02 0.760E+02 -.355E+03   0.592E+02 -.751E+02 0.355E+03   -.612E-01 -.945E+00 0.229E-01   0.220E-01 0.307E-01 -.260E-02
 -----------------------------------------------------------------------------------------------
   -.146E+01 -.169E+00 -.448E+01   0.171E-12 -.284E-13 -.568E-12   0.156E+01 0.146E+00 0.476E+01   -.960E-01 0.260E-01 -.262E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.358887      0.758164      0.149625
      1.74665      4.47835      4.29117        -0.053346      0.013991     -0.039373
      5.56208      3.25659      2.29180        -0.103975     -0.062087     -0.069199
      5.59290     10.85131      0.43811        -0.368438     -0.765556      0.104836
      5.44095     10.85306      4.29555         0.098318      0.197392     -0.005931
      1.83556     12.08130      2.27515        -0.009488      0.052531      0.005048
      0.94817      0.63679      0.43811         0.070346     -0.461945      0.581701
      0.84427      0.57068      4.12337         0.093264     -0.051507     -0.031706
      6.49106      7.04092      2.28238         0.024547     -0.012038     -0.006209
      4.66562     14.69641      0.43811         0.108697      0.489939      0.600149
      4.56418     14.75398      4.10925         0.068035      0.003916      0.030913
      2.76779      8.30377      2.32677        -0.021268     -0.027079     -0.093956
      1.06958      7.21918      0.43811         0.703407     -0.282295      0.183513
      1.15738      7.09936      4.17520         0.052582     -0.003677      0.011351
      6.23261      0.48940      2.28293         0.022723     -0.036468     -0.074085
      4.78703      8.11402      0.43811         0.600544      0.345134      0.166969
      4.92226      8.26736      4.13182        -0.118136     -0.217478      0.175449
      2.51357     14.85204      2.26738         0.028242     -0.030479      0.034826
      2.71433     10.43072      0.43811         0.472751      0.529057     -0.117174
      2.77828     10.78696      4.42067        -0.042509      0.067657      0.082817
      4.67193     12.62128      2.27623         0.037842     -0.066226      0.127133
      6.43178      4.90248      0.43811         0.481849     -0.580557     -0.130845
      6.50677      4.52203      4.43137         0.020857     -0.055188      0.143632
      0.95054      2.70272      2.28203         0.108700      0.148720      0.103510
      3.56275      5.32914      2.39332        -0.050223     -0.010600      0.039135
      3.75909      2.19525      0.43811        -0.773951     -0.652345     -1.021391
      3.23004      1.77579      4.92409        -0.141772      0.061630      0.084407
      7.27552     10.03687      2.39945        -0.017796     -0.068966     -0.008709
      0.04164     13.13795      0.43811        -0.806398      0.685866     -1.055224
     -0.50558     13.54203      4.96075        -0.126519      0.030494      0.028790
 -----------------------------------------------------------------------------------
    total drift:                                0.005098      0.003300      0.013907


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -189.98497025 eV

  energy  without entropy=     -189.56856747  energy(sigma->0) =     -189.84616932
 
 d Force = 0.1928692E-01[-0.170E-02, 0.403E-01]  d Energy = 0.1878467E-01 0.502E-03
 d Force = 0.5433334E+02[ 0.536E+02, 0.551E+02]  d Ewald  = 0.5432883E+02 0.451E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0254: real time      0.0254


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -6.78426      0.06132     -0.62471
      0.06132     -9.66794      0.06525
     -0.62471      0.06525      1.29309
  FORCES: max atom, RMS     0.303373    0.111302
  FORCE total and by dimension    0.609626    0.217478
  Stress total and by dimension   11.914862    9.667944


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0178
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1962: real time      0.1962
     LOOP+:  cpu time     84.1954: real time     84.6478


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8824: real time      1.8830
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9520: real time      1.9531

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1343912E+00  (-0.2190627E+01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7424006 magnetization 

 Broyden mixing:
  rms(total) = 0.29641E+00    rms(broyden)= 0.29638E+00
  rms(prec ) = 0.30811E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12399.18335032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.95751735
  PAW double counting   =     19753.28787576   -19420.31320510
  entropy T*S    EENTRO =        -0.41255157
  eigenvalues    EBANDS =     -2256.10318318
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.85058622 eV

  energy without entropy =     -189.43803465  energy(sigma->0) =     -189.71306903


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0315
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7328: real time      2.7343
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8035: real time      2.8161

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.8978027E+00  (-0.5155152E+00)
 number of electron     251.9999986 magnetization 
 augmentation part      -27.9081091 magnetization 

 Broyden mixing:
  rms(total) = 0.18597E+01    rms(broyden)= 0.18595E+01
  rms(prec ) = 0.26179E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0591
  0.0591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12397.85420622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94421471
  PAW double counting   =     19775.03368596   -19442.03840995
  entropy T*S    EENTRO =        -0.42462743
  eigenvalues    EBANDS =     -2258.32535678
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.74838888 eV

  energy without entropy =     -190.32376145  energy(sigma->0) =     -190.60684640


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0305: real time      0.0310
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1338: real time      3.1348
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0458: real time      0.0458
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2160: real time      3.2174

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.3878436E+00  (-0.6553561E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.4984227 magnetization 

 Broyden mixing:
  rms(total) = 0.13202E+01    rms(broyden)= 0.13199E+01
  rms(prec ) = 0.18174E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0749
  0.1191  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12398.83617854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.95686497
  PAW double counting   =     19775.41129551   -19442.48695800
  entropy T*S    EENTRO =        -0.21802817
  eigenvalues    EBANDS =     -2257.10385189
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36054529 eV

  energy without entropy =     -190.14251712  energy(sigma->0) =     -190.28786923


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0312
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1536: real time      3.1619
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2229: real time      3.2427

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.3758993E-01  (-0.5225606E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.3118950 magnetization 

 Broyden mixing:
  rms(total) = 0.13420E+01    rms(broyden)= 0.13417E+01
  rms(prec ) = 0.18161E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1335
  0.3341  0.0332  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12398.95811196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.95675608
  PAW double counting   =     19775.24595196   -19442.35628967
  entropy T*S    EENTRO =        -0.34107086
  eigenvalues    EBANDS =     -2256.78650175
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.32295536 eV

  energy without entropy =     -189.98188450  energy(sigma->0) =     -190.20926507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0298: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0911: real time      3.1059
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1714: real time      3.1866

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3997557E+00  (-0.7466828E+00)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3298308 magnetization 

 Broyden mixing:
  rms(total) = 0.20476E+01    rms(broyden)= 0.20473E+01
  rms(prec ) = 0.28016E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1867
  0.6412  0.0400  0.0400  0.0255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12399.10455252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.97396645
  PAW double counting   =     19775.43517953   -19442.67933704
  entropy T*S    EENTRO =        -0.15357569
  eigenvalues    EBANDS =     -2257.11070261
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.72271106 eV

  energy without entropy =     -190.56913536  energy(sigma->0) =     -190.67151916


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8345: real time      2.8477
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9055: real time      2.9293

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.6642954E-01  (-0.7914486E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.5138464 magnetization 

 Broyden mixing:
  rms(total) = 0.21584E+01    rms(broyden)= 0.21582E+01
  rms(prec ) = 0.28350E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1668
  0.6991  0.0399  0.0399  0.0321  0.0231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12401.10345887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.00665940
  PAW double counting   =     19775.96338242   -19443.47475608
  entropy T*S    EENTRO =        -0.27442556
  eigenvalues    EBANDS =     -2254.68999366
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.65628152 eV

  energy without entropy =     -190.38185596  energy(sigma->0) =     -190.56480633


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0300
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9017: real time      2.9115
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9723: real time      2.9909

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.2761514E+00  (-0.4063129E+00)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.8224709 magnetization 

 Broyden mixing:
  rms(total) = 0.13497E+01    rms(broyden)= 0.13495E+01
  rms(prec ) = 0.18506E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1511
  0.7287  0.0469  0.0469  0.0311  0.0311  0.0216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12400.87061768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.01454397
  PAW double counting   =     19775.90315135   -19443.48379953
  entropy T*S    EENTRO =        -0.28953232
  eigenvalues    EBANDS =     -2254.57018673
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.38013010 eV

  energy without entropy =     -190.09059778  energy(sigma->0) =     -190.28361933


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0317
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9088: real time      2.9102
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9789: real time      2.9918

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.2486315E+00  (-0.1870398E+00)
 number of electron     251.9999991 magnetization 
 augmentation part      -29.2201647 magnetization 

 Broyden mixing:
  rms(total) = 0.79615E+00    rms(broyden)= 0.79591E+00
  rms(prec ) = 0.11102E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1377
  0.7354  0.0528  0.0528  0.0391  0.0391  0.0249  0.0202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12400.90790192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.01710973
  PAW double counting   =     19775.67765085   -19443.26558270
  entropy T*S    EENTRO =        -0.24613709
  eigenvalues    EBANDS =     -2254.32294827
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.13149856 eV

  energy without entropy =     -189.88536148  energy(sigma->0) =     -190.04945287


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0320
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0241: real time      3.0428
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0959: real time      3.1258

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.5096951E-01  (-0.1089477E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -29.1892911 magnetization 

 Broyden mixing:
  rms(total) = 0.57279E+00    rms(broyden)= 0.57266E+00
  rms(prec ) = 0.78388E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1384
  0.7204  0.1638  0.0532  0.0532  0.0356  0.0356  0.0256  0.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12400.86765032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.01045772
  PAW double counting   =     19774.94105386   -19442.50291606
  entropy T*S    EENTRO =        -0.31280788
  eigenvalues    EBANDS =     -2254.26497721
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.08052905 eV

  energy without entropy =     -189.76772118  energy(sigma->0) =     -189.97625976


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8429: real time      2.8930
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9133: real time      2.9748

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.4589794E-01  (-0.9469803E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -29.0341414 magnetization 

 Broyden mixing:
  rms(total) = 0.70797E+00    rms(broyden)= 0.70788E+00
  rms(prec ) = 0.95154E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1422
  0.7142  0.2900  0.0603  0.0512  0.0512  0.0339  0.0339  0.0251  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12399.11694724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.98721428
  PAW double counting   =     19772.06707449   -19439.48771925
  entropy T*S    EENTRO =        -0.30144458
  eigenvalues    EBANDS =     -2256.19091554
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.12642699 eV

  energy without entropy =     -189.82498242  energy(sigma->0) =     -190.02594547


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8540: real time      2.8574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9263: real time      2.9404

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.9373561E-01  (-0.6215704E-01)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.8660037 magnetization 

 Broyden mixing:
  rms(total) = 0.32269E+00    rms(broyden)= 0.32249E+00
  rms(prec ) = 0.42513E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1362
  0.6983  0.2760  0.1267  0.0502  0.0502  0.0472  0.0341  0.0341  0.0250  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12397.59800606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.96761786
  PAW double counting   =     19769.22973036   -19436.53831890
  entropy T*S    EENTRO =        -0.37753468
  eigenvalues    EBANDS =     -2257.63249079
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.03269138 eV

  energy without entropy =     -189.65515670  energy(sigma->0) =     -189.90684649


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0310: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7950: real time      2.7964
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8759: real time      2.8777

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.6530709E-02  (-0.2737266E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.8274160 magnetization 

 Broyden mixing:
  rms(total) = 0.26584E+00    rms(broyden)= 0.26577E+00
  rms(prec ) = 0.34680E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1627
  0.5735  0.4480  0.4480  0.0521  0.0521  0.0517  0.0517  0.0339  0.0339  0.0251
  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12397.22026641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.96303419
  PAW double counting   =     19768.37472907   -19435.65747661
  entropy T*S    EENTRO =        -0.39934108
  eigenvalues    EBANDS =     -2258.00315067
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02616067 eV

  energy without entropy =     -189.62681960  energy(sigma->0) =     -189.89304698


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9833: real time      2.9842
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0541: real time      3.0644

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.7055134E-02  (-0.1804707E-01)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.7782067 magnetization 

 Broyden mixing:
  rms(total) = 0.30203E+00    rms(broyden)= 0.30199E+00
  rms(prec ) = 0.39523E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1743
  0.6198  0.6198  0.4706  0.0523  0.0523  0.0564  0.0564  0.0511  0.0339  0.0339
  0.0251  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.84436214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.95461655
  PAW double counting   =     19765.87377933   -19433.09111829
  entropy T*S    EENTRO =        -0.40525431
  eigenvalues    EBANDS =     -2258.43718780
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.03321581 eV

  energy without entropy =     -189.62796150  energy(sigma->0) =     -189.89813104


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0284
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9577: real time      2.9590
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0291: real time      3.0388

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.2008257E-01  (-0.1099674E-01)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.7647884 magnetization 

 Broyden mixing:
  rms(total) = 0.14167E+00    rms(broyden)= 0.14161E+00
  rms(prec ) = 0.18345E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1956
  0.7028  0.7028  0.4587  0.2889  0.0699  0.0520  0.0520  0.0512  0.0512  0.0339
  0.0339  0.0251  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.86255634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94910225
  PAW double counting   =     19764.12817176   -19431.30357130
  entropy T*S    EENTRO =        -0.41125457
  eigenvalues    EBANDS =     -2258.42933588
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01313324 eV

  energy without entropy =     -189.60187867  energy(sigma->0) =     -189.87604838


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0292
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7151: real time      2.7166
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7850: real time      2.7951

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.4988016E-02  (-0.7197113E-02)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.7401547 magnetization 

 Broyden mixing:
  rms(total) = 0.17808E+00    rms(broyden)= 0.17805E+00
  rms(prec ) = 0.23025E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2416
  1.0058  1.0058  0.4603  0.4603  0.0521  0.0521  0.0653  0.0653  0.0512  0.0512
  0.0339  0.0339  0.0251  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.68797348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94613800
  PAW double counting   =     19762.73843674   -19429.89209416
  entropy T*S    EENTRO =        -0.41538810
  eigenvalues    EBANDS =     -2258.62355109
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01812125 eV

  energy without entropy =     -189.60273315  energy(sigma->0) =     -189.87965855


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9296: real time      2.9310
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0015: real time      3.0132

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4043871E-02  (-0.6341570E-02)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.7007989 magnetization 

 Broyden mixing:
  rms(total) = 0.11146E+00    rms(broyden)= 0.11142E+00
  rms(prec ) = 0.14283E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2403
  1.0662  1.0662  0.4636  0.4636  0.0941  0.0198  0.0251  0.0339  0.0339  0.0521
  0.0521  0.0511  0.0511  0.0684  0.0630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.49909273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.93841309
  PAW double counting   =     19759.36982913   -19426.46353850
  entropy T*S    EENTRO =        -0.42376736
  eigenvalues    EBANDS =     -2258.85223184
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01407738 eV

  energy without entropy =     -189.59031002  energy(sigma->0) =     -189.87282159


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9635: real time      2.9954
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0355: real time      3.0781

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.1190797E-02  (-0.3383806E-02)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.6930653 magnetization 

 Broyden mixing:
  rms(total) = 0.88953E-01    rms(broyden)= 0.88933E-01
  rms(prec ) = 0.11482E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3025
  1.3685  1.3685  0.6040  0.6040  0.3793  0.0198  0.0251  0.0339  0.0339  0.0521
  0.0521  0.0767  0.0510  0.0510  0.0604  0.0604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.37925614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.93695389
  PAW double counting   =     19758.50822224   -19425.58974199
  entropy T*S    EENTRO =        -0.42540975
  eigenvalues    EBANDS =     -2258.97996567
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01288658 eV

  energy without entropy =     -189.58747684  energy(sigma->0) =     -189.87108333


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9057: real time      2.9073
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9776: real time      2.9898

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.4516773E-04  (-0.1325918E-02)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.6945214 magnetization 

 Broyden mixing:
  rms(total) = 0.92802E-01    rms(broyden)= 0.92794E-01
  rms(prec ) = 0.12176E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3998
  1.8868  1.8868  0.7888  0.7888  0.4642  0.4642  0.0198  0.0251  0.0339  0.0339
  0.0521  0.0521  0.0771  0.0510  0.0510  0.0606  0.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.19574490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.93523583
  PAW double counting   =     19754.63108282   -19421.68046721
  entropy T*S    EENTRO =        -0.42213848
  eigenvalues    EBANDS =     -2259.19712031
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01284142 eV

  energy without entropy =     -189.59070294  energy(sigma->0) =     -189.87212859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0326
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      2.7526: real time      2.7541
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8258: real time      2.8382

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.5679191E-03  (-0.9005254E-03)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.7077228 magnetization 

 Broyden mixing:
  rms(total) = 0.74281E-01    rms(broyden)= 0.74274E-01
  rms(prec ) = 0.94059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4798
  3.0142  1.6803  0.9205  0.9205  0.5886  0.5886  0.4065  0.0198  0.0251  0.0339
  0.0339  0.0521  0.0521  0.0771  0.0510  0.0510  0.0606  0.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.16799607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.93689321
  PAW double counting   =     19748.38277958   -19415.40170634
  entropy T*S    EENTRO =        -0.41988919
  eigenvalues    EBANDS =     -2259.25866552
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01227350 eV

  energy without entropy =     -189.59238430  energy(sigma->0) =     -189.87231043


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7057: real time      2.7073
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7761: real time      2.7887

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.1771446E-03  (-0.3784473E-03)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.7285367 magnetization 

 Broyden mixing:
  rms(total) = 0.72288E-01    rms(broyden)= 0.72283E-01
  rms(prec ) = 0.95740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5314
  3.7975  1.4445  1.0090  1.0090  0.6832  0.6832  0.5343  0.4193  0.0198  0.0251
  0.0339  0.0339  0.0521  0.0521  0.0771  0.0510  0.0510  0.0606  0.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.39731875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94200760
  PAW double counting   =     19742.85520306   -19409.86439913
  entropy T*S    EENTRO =        -0.41602284
  eigenvalues    EBANDS =     -2259.04787713
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01209635 eV

  energy without entropy =     -189.59607351  energy(sigma->0) =     -189.87342207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0332
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4976: real time      2.4985
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.5694: real time      2.5825

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.2928876E-03  (-0.1321893E-03)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.7274604 magnetization 

 Broyden mixing:
  rms(total) = 0.56841E-01    rms(broyden)= 0.56839E-01
  rms(prec ) = 0.74545E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5880
  4.3530  1.2928  1.2928  1.1532  0.8046  0.8046  0.5659  0.5659  0.4108  0.0198
  0.0251  0.0339  0.0339  0.0521  0.0521  0.0771  0.0510  0.0510  0.0606  0.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.44459186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94326399
  PAW double counting   =     19740.05611081   -19407.05566397
  entropy T*S    EENTRO =        -0.41643273
  eigenvalues    EBANDS =     -2259.01080054
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01180346 eV

  energy without entropy =     -189.59537074  energy(sigma->0) =     -189.87299256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0302
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.5797: real time      2.5815
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.6512: real time      2.6618

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3696251E-03  (-0.1154221E-03)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.7331613 magnetization 

 Broyden mixing:
  rms(total) = 0.34717E-01    rms(broyden)= 0.34715E-01
  rms(prec ) = 0.46011E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6174
  4.4601  1.5162  1.5162  1.1062  0.8520  0.8520  0.6041  0.6041  0.5232  0.4143
  0.0198  0.0251  0.0339  0.0339  0.0521  0.0521  0.0771  0.0510  0.0510  0.0606
  0.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.54770519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94590878
  PAW double counting   =     19738.23103815   -19405.24306159
  entropy T*S    EENTRO =        -0.41767443
  eigenvalues    EBANDS =     -2258.89625040
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01143384 eV

  energy without entropy =     -189.59375941  energy(sigma->0) =     -189.87220903


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0309
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.7875: real time      1.7883
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8592: real time      1.8706

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.9026290E-04  (-0.3255987E-04)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.7356815 magnetization 

 Broyden mixing:
  rms(total) = 0.24734E-01    rms(broyden)= 0.24733E-01
  rms(prec ) = 0.32769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  4.5165  1.7885  1.7885  1.0843  0.9259  0.9259  0.6866  0.6866  0.5498  0.5498
  0.4119  0.0198  0.0251  0.0339  0.0339  0.0521  0.0521  0.0771  0.0510  0.0510
  0.0606  0.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.55938896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94649391
  PAW double counting   =     19737.93844394   -19404.96053197
  entropy T*S    EENTRO =        -0.41757813
  eigenvalues    EBANDS =     -2258.87509319
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01134358 eV

  energy without entropy =     -189.59376545  energy(sigma->0) =     -189.87215087


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0325
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6563: real time      1.6572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7351: real time      1.7470

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.5167075E-04  (-0.1920851E-04)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.7388537 magnetization 

 Broyden mixing:
  rms(total) = 0.15555E-01    rms(broyden)= 0.15554E-01
  rms(prec ) = 0.20552E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  4.4740  2.1958  2.1958  1.0323  1.0323  1.0919  0.7836  0.7836  0.5996  0.5996
  0.5127  0.4128  0.0198  0.0251  0.0339  0.0339  0.0521  0.0521  0.0771  0.0510
  0.0510  0.0606  0.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.56206582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94655577
  PAW double counting   =     19737.92884726   -19404.95995115
  entropy T*S    EENTRO =        -0.41739027
  eigenvalues    EBANDS =     -2258.86359854
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01129191 eV

  energy without entropy =     -189.59390164  energy(sigma->0) =     -189.87216182


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0289: real time      0.0404
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6924: real time      1.6934
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7726: real time      1.7850

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.2387642E-04  (-0.1648094E-04)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.7411502 magnetization 

 Broyden mixing:
  rms(total) = 0.72258E-02    rms(broyden)= 0.72239E-02
  rms(prec ) = 0.92363E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  4.8184  2.6376  2.6376  1.1417  1.1417  0.9988  0.8863  0.8863  0.6346  0.6346
  0.5796  0.5195  0.4124  0.0198  0.0251  0.0339  0.0339  0.0521  0.0521  0.0771
  0.0510  0.0510  0.0606  0.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.55554712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94629573
  PAW double counting   =     19738.09808022   -19405.13837326
  entropy T*S    EENTRO =        -0.41726929
  eigenvalues    EBANDS =     -2258.86076513
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01126803 eV

  energy without entropy =     -189.59399873  energy(sigma->0) =     -189.87217826


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6370: real time      1.6408
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6629: real time      1.6770

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1002609E-05  (-0.5956815E-05)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.7411502 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4410.25658037
  -Hartree energ DENC   =    -12396.55928945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94598504
  PAW double counting   =     19737.95579901   -19405.00223081
  entropy T*S    EENTRO =        -0.41744750
  eigenvalues    EBANDS =     -2258.85039415
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.01126703 eV

  energy without entropy =     -189.59381953  energy(sigma->0) =     -189.87211786


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8721       2 -81.8709       3 -81.8061       4 -81.8714       5 -81.8689
       6 -81.8021       7 -81.7730       8 -81.7941       9 -81.8699      10 -81.7721
      11 -81.7878      12 -81.8772      13 -88.3592      14 -88.4305      15 -89.8218
      16 -88.3560      17 -88.4604      18 -89.8198      19 -88.4964      20 -88.5242
      21 -89.5683      22 -88.5097      23 -88.5291      24 -89.5574      25 -89.0817
      26 -88.9463      27 -88.8494      28 -89.0743      29 -88.9551      30 -88.8598
 
 
 
 E-fermi :   2.5757     XC(G=0):  -6.7608     alpha+bet : -7.7536

 Fermi energy:         2.5757235129

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6251      2.00000
      2     -32.5921      2.00000
      3     -32.5503      2.00000
      4     -32.5450      2.00000
      5     -32.5078      2.00000
      6     -32.4767      2.00000
      7     -32.4722      2.00000
      8     -32.4591      2.00000
      9     -32.1910      2.00000
     10     -32.1840      2.00000
     11     -32.1145      2.00000
     12     -32.0790      2.00000
     13     -16.1801      2.00000
     14     -16.0935      2.00000
     15     -15.9602      2.00000
     16     -15.8715      2.00000
     17     -15.7856      2.00000
     18     -15.7662      2.00000
     19     -15.7490      2.00000
     20     -15.7363      2.00000
     21     -15.6329      2.00000
     22     -15.6101      2.00000
     23     -15.5847      2.00000
     24     -15.5376      2.00000
     25     -15.4917      2.00000
     26     -15.4891      2.00000
     27     -15.4729      2.00000
     28     -15.4593      2.00000
     29     -15.4201      2.00000
     30     -15.3782      2.00000
     31     -15.3564      2.00000
     32     -15.3453      2.00000
     33     -15.3444      2.00000
     34     -15.3118      2.00000
     35     -15.3054      2.00000
     36     -15.2878      2.00000
     37     -15.2642      2.00000
     38     -15.2224      2.00000
     39     -15.2071      2.00000
     40     -15.1957      2.00000
     41     -15.1835      2.00000
     42     -15.0918      2.00000
     43     -15.0903      2.00000
     44     -15.0589      2.00000
     45     -14.9155      2.00000
     46     -14.9012      2.00000
     47     -14.8616      2.00000
     48     -14.7273      2.00000
     49     -10.6256      2.00000
     50     -10.5080      2.00000
     51     -10.2561      2.00000
     52     -10.2490      2.00000
     53      -9.9297      2.00000
     54      -9.7918      2.00000
     55      -9.7252      2.00000
     56      -9.6523      2.00000
     57      -9.6504      2.00000
     58      -9.4387      2.00000
     59      -9.4271      2.00000
     60      -9.2971      2.00000
     61      -9.0948      2.00000
     62      -9.0773      2.00000
     63      -9.0399      2.00000
     64      -8.9618      2.00000
     65      -8.8154      2.00000
     66      -8.7268      2.00000
     67      -2.5777      2.00000
     68      -2.4794      2.00000
     69      -2.3271      2.00000
     70      -2.2697      2.00000
     71      -1.9946      2.00000
     72      -1.9833      2.00000
     73      -1.7897      2.00000
     74      -1.7231      2.00000
     75      -1.6848      2.00000
     76      -1.6759      2.00000
     77      -1.5245      2.00000
     78      -1.4537      2.00000
     79      -1.2514      2.00000
     80      -1.2457      2.00000
     81      -1.2077      2.00000
     82      -1.1274      2.00000
     83      -1.0453      2.00000
     84      -0.9619      2.00000
     85      -0.9202      2.00000
     86      -0.8619      2.00000
     87      -0.7690      2.00000
     88      -0.6963      2.00000
     89      -0.6712      2.00000
     90      -0.6160      2.00000
     91      -0.5845      2.00000
     92      -0.5348      2.00000
     93      -0.5007      2.00000
     94      -0.4294      2.00000
     95      -0.3491      2.00000
     96      -0.2789      2.00000
     97      -0.2455      2.00000
     98      -0.2142      2.00000
     99      -0.1870      2.00000
    100      -0.0984      2.00000
    101      -0.0871      2.00000
    102      -0.0220      2.00000
    103       0.0608      2.00000
    104       0.0647      2.00000
    105       0.1897      2.00000
    106       0.2212      2.00000
    107       0.2384      2.00000
    108       0.2541      2.00000
    109       0.3725      2.00000
    110       0.4103      2.00000
    111       0.4386      2.00000
    112       0.5081      2.00000
    113       0.5585      2.00000
    114       0.5680      2.00000
    115       0.6568      2.00000
    116       0.7899      2.00000
    117       0.8872      2.00000
    118       0.9892      2.00000
    119       1.2361      2.00000
    120       1.3220      2.00000
    121       2.0720      2.00213
    122       2.5081      1.53747
    123       2.5316      1.36390
    124       2.5620      1.11555
    125       2.5755      1.00195
    126       2.6227      0.61444
    127       2.6243      0.60213
    128       2.6342      0.52751
    129       2.6429      0.46528
    130       2.6528      0.39836
    131       2.6619      0.34060
    132       2.6709      0.28685
    133       2.6747      0.26558
    134       2.6765      0.25575
    135       2.6856      0.20821
    136       2.6912      0.18091
    137       2.6964      0.15714
    138       2.6976      0.15172
    139       2.7040      0.12476
    140       2.7083      0.10736
    141       2.7130      0.08980
    142       2.7191      0.06889
    143       2.7215      0.06090
    144       2.7278      0.04168
    145       2.7369      0.01694
    146       2.7393      0.01113
    147       2.7492     -0.01066
    148       2.7500     -0.01225
    149       2.7526     -0.01721
    150       2.7592     -0.02856
    151       2.7628     -0.03415
    152       2.7654     -0.03782

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6203      2.00000
      2     -32.5970      2.00000
      3     -32.5503      2.00000
      4     -32.5451      2.00000
      5     -32.5032      2.00000
      6     -32.4775      2.00000
      7     -32.4731      2.00000
      8     -32.4625      2.00000
      9     -32.1912      2.00000
     10     -32.1842      2.00000
     11     -32.1098      2.00000
     12     -32.0839      2.00000
     13     -16.1583      2.00000
     14     -16.0805      2.00000
     15     -15.9639      2.00000
     16     -15.8940      2.00000
     17     -15.7722      2.00000
     18     -15.7450      2.00000
     19     -15.7409      2.00000
     20     -15.7040      2.00000
     21     -15.6002      2.00000
     22     -15.5948      2.00000
     23     -15.5787      2.00000
     24     -15.5625      2.00000
     25     -15.5127      2.00000
     26     -15.4913      2.00000
     27     -15.4840      2.00000
     28     -15.4633      2.00000
     29     -15.4288      2.00000
     30     -15.3825      2.00000
     31     -15.3576      2.00000
     32     -15.3499      2.00000
     33     -15.3434      2.00000
     34     -15.3317      2.00000
     35     -15.3094      2.00000
     36     -15.2729      2.00000
     37     -15.2702      2.00000
     38     -15.2349      2.00000
     39     -15.1961      2.00000
     40     -15.1828      2.00000
     41     -15.1664      2.00000
     42     -15.1065      2.00000
     43     -15.0972      2.00000
     44     -15.0481      2.00000
     45     -14.9427      2.00000
     46     -14.9372      2.00000
     47     -14.8535      2.00000
     48     -14.7682      2.00000
     49     -10.5687      2.00000
     50     -10.4928      2.00000
     51     -10.2463      2.00000
     52     -10.2397      2.00000
     53      -9.8978      2.00000
     54      -9.7965      2.00000
     55      -9.7176      2.00000
     56      -9.6735      2.00000
     57      -9.6267      2.00000
     58      -9.4360      2.00000
     59      -9.3908      2.00000
     60      -9.2880      2.00000
     61      -9.1276      2.00000
     62      -9.0822      2.00000
     63      -9.0266      2.00000
     64      -8.9757      2.00000
     65      -8.8619      2.00000
     66      -8.7810      2.00000
     67      -2.6236      2.00000
     68      -2.5164      2.00000
     69      -2.2687      2.00000
     70      -2.2328      2.00000
     71      -2.0103      2.00000
     72      -1.9774      2.00000
     73      -1.8170      2.00000
     74      -1.7765      2.00000
     75      -1.7339      2.00000
     76      -1.6328      2.00000
     77      -1.5035      2.00000
     78      -1.4575      2.00000
     79      -1.3068      2.00000
     80      -1.2981      2.00000
     81      -1.2199      2.00000
     82      -1.1978      2.00000
     83      -1.1095      2.00000
     84      -0.9787      2.00000
     85      -0.9018      2.00000
     86      -0.8358      2.00000
     87      -0.8071      2.00000
     88      -0.7690      2.00000
     89      -0.7233      2.00000
     90      -0.6719      2.00000
     91      -0.5538      2.00000
     92      -0.5352      2.00000
     93      -0.4907      2.00000
     94      -0.4863      2.00000
     95      -0.3771      2.00000
     96      -0.3586      2.00000
     97      -0.2274      2.00000
     98      -0.1770      2.00000
     99      -0.1128      2.00000
    100      -0.1030      2.00000
    101      -0.0068      2.00000
    102       0.0273      2.00000
    103       0.0787      2.00000
    104       0.0951      2.00000
    105       0.2000      2.00000
    106       0.2056      2.00000
    107       0.2291      2.00000
    108       0.3127      2.00000
    109       0.3829      2.00000
    110       0.4193      2.00000
    111       0.4252      2.00000
    112       0.4869      2.00000
    113       0.6079      2.00000
    114       0.6403      2.00000
    115       0.7785      2.00000
    116       0.8324      2.00000
    117       0.9285      2.00000
    118       1.0555      2.00000
    119       1.1752      2.00000
    120       1.2674      2.00000
    121       2.2288      2.03414
    122       2.4774      1.73110
    123       2.5111      1.51646
    124       2.5833      0.93628
    125       2.5891      0.88683
    126       2.6202      0.63411
    127       2.6232      0.61036
    128       2.6386      0.49578
    129       2.6467      0.43954
    130       2.6520      0.40388
    131       2.6617      0.34172
    132       2.6684      0.30121
    133       2.6786      0.24405
    134       2.6823      0.22483
    135       2.6842      0.21495
    136       2.6940      0.16799
    137       2.6953      0.16195
    138       2.6978      0.15064
    139       2.7026      0.13044
    140       2.7075      0.11046
    141       2.7085      0.10665
    142       2.7139      0.08683
    143       2.7241      0.05266
    144       2.7330      0.02704
    145       2.7345      0.02301
    146       2.7433      0.00188
    147       2.7450     -0.00197
    148       2.7504     -0.01298
    149       2.7549     -0.02144
    150       2.7581     -0.02678
    151       2.7603     -0.03033
    152       2.7623     -0.03331

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6099      2.00000
      2     -32.6073      2.00000
      3     -32.5502      2.00000
      4     -32.5450      2.00000
      5     -32.4965      2.00000
      6     -32.4800      2.00000
      7     -32.4741      2.00000
      8     -32.4654      2.00000
      9     -32.1912      2.00000
     10     -32.1842      2.00000
     11     -32.1016      2.00000
     12     -32.0922      2.00000
     13     -16.1098      2.00000
     14     -16.1067      2.00000
     15     -15.9361      2.00000
     16     -15.9311      2.00000
     17     -15.7524      2.00000
     18     -15.7513      2.00000
     19     -15.6603      2.00000
     20     -15.6579      2.00000
     21     -15.6279      2.00000
     22     -15.6258      2.00000
     23     -15.5535      2.00000
     24     -15.5528      2.00000
     25     -15.5173      2.00000
     26     -15.5107      2.00000
     27     -15.4939      2.00000
     28     -15.4848      2.00000
     29     -15.4086      2.00000
     30     -15.4048      2.00000
     31     -15.3722      2.00000
     32     -15.3640      2.00000
     33     -15.3415      2.00000
     34     -15.3364      2.00000
     35     -15.3124      2.00000
     36     -15.3084      2.00000
     37     -15.2551      2.00000
     38     -15.2507      2.00000
     39     -15.1648      2.00000
     40     -15.1547      2.00000
     41     -15.1288      2.00000
     42     -15.1272      2.00000
     43     -15.0644      2.00000
     44     -15.0582      2.00000
     45     -14.9968      2.00000
     46     -14.9928      2.00000
     47     -14.8256      2.00000
     48     -14.8224      2.00000
     49     -10.4961      2.00000
     50     -10.4945      2.00000
     51     -10.2368      2.00000
     52     -10.2306      2.00000
     53      -9.8243      2.00000
     54      -9.8139      2.00000
     55      -9.7177      2.00000
     56      -9.7110      2.00000
     57      -9.5360      2.00000
     58      -9.5200      2.00000
     59      -9.3229      2.00000
     60      -9.3077      2.00000
     61      -9.1131      2.00000
     62      -9.1068      2.00000
     63      -9.0094      2.00000
     64      -9.0038      2.00000
     65      -8.8811      2.00000
     66      -8.8661      2.00000
     67      -2.6163      2.00000
     68      -2.6047      2.00000
     69      -2.1590      2.00000
     70      -2.1553      2.00000
     71      -2.0689      2.00000
     72      -2.0653      2.00000
     73      -1.8208      2.00000
     74      -1.8158      2.00000
     75      -1.6817      2.00000
     76      -1.6775      2.00000
     77      -1.5042      2.00000
     78      -1.5015      2.00000
     79      -1.3333      2.00000
     80      -1.3273      2.00000
     81      -1.2725      2.00000
     82      -1.2689      2.00000
     83      -1.0525      2.00000
     84      -1.0469      2.00000
     85      -0.9272      2.00000
     86      -0.9208      2.00000
     87      -0.7970      2.00000
     88      -0.7888      2.00000
     89      -0.7420      2.00000
     90      -0.7269      2.00000
     91      -0.5750      2.00000
     92      -0.5627      2.00000
     93      -0.4581      2.00000
     94      -0.4488      2.00000
     95      -0.3160      2.00000
     96      -0.3141      2.00000
     97      -0.2059      2.00000
     98      -0.1779      2.00000
     99      -0.0732      2.00000
    100      -0.0677      2.00000
    101      -0.0495      2.00000
    102      -0.0370      2.00000
    103       0.0617      2.00000
    104       0.0791      2.00000
    105       0.1798      2.00000
    106       0.1894      2.00000
    107       0.3042      2.00000
    108       0.3111      2.00000
    109       0.4279      2.00000
    110       0.4352      2.00000
    111       0.5489      2.00000
    112       0.5515      2.00000
    113       0.6608      2.00000
    114       0.6658      2.00000
    115       0.7914      2.00000
    116       0.8048      2.00000
    117       1.0075      2.00000
    118       1.0273      2.00000
    119       1.2233      2.00000
    120       1.2235      2.00000
    121       2.4207      1.96676
    122       2.4231      1.96008
    123       2.5443      1.26202
    124       2.5461      1.24763
    125       2.5891      0.88723
    126       2.5900      0.87971
    127       2.6363      0.51235
    128       2.6373      0.50544
    129       2.6489      0.42415
    130       2.6495      0.42056
    131       2.6604      0.34944
    132       2.6616      0.34239
    133       2.6802      0.23593
    134       2.6806      0.23364
    135       2.6880      0.19609
    136       2.6891      0.19103
    137       2.6929      0.17278
    138       2.6937      0.16924
    139       2.7045      0.12254
    140       2.7054      0.11887
    141       2.7183      0.07155
    142       2.7186      0.07044
    143       2.7254      0.04886
    144       2.7259      0.04734
    145       2.7444     -0.00061
    146       2.7448     -0.00162
    147       2.7492     -0.01069
    148       2.7503     -0.01282
    149       2.7561     -0.02348
    150       2.7572     -0.02536
    151       2.7622     -0.03322
    152       2.7631     -0.03450

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6251      2.00000
      2     -32.5922      2.00000
      3     -32.5503      2.00000
      4     -32.5450      2.00000
      5     -32.5078      2.00000
      6     -32.4767      2.00000
      7     -32.4723      2.00000
      8     -32.4591      2.00000
      9     -32.1910      2.00000
     10     -32.1840      2.00000
     11     -32.1145      2.00000
     12     -32.0791      2.00000
     13     -16.1802      2.00000
     14     -16.0932      2.00000
     15     -15.9606      2.00000
     16     -15.8709      2.00000
     17     -15.7839      2.00000
     18     -15.7601      2.00000
     19     -15.7511      2.00000
     20     -15.7283      2.00000
     21     -15.6390      2.00000
     22     -15.6179      2.00000
     23     -15.5906      2.00000
     24     -15.5702      2.00000
     25     -15.4868      2.00000
     26     -15.4823      2.00000
     27     -15.4618      2.00000
     28     -15.4253      2.00000
     29     -15.4071      2.00000
     30     -15.3848      2.00000
     31     -15.3685      2.00000
     32     -15.3552      2.00000
     33     -15.3476      2.00000
     34     -15.3222      2.00000
     35     -15.3143      2.00000
     36     -15.3004      2.00000
     37     -15.2449      2.00000
     38     -15.2392      2.00000
     39     -15.1971      2.00000
     40     -15.1781      2.00000
     41     -15.1681      2.00000
     42     -15.0920      2.00000
     43     -15.0891      2.00000
     44     -15.0647      2.00000
     45     -14.9167      2.00000
     46     -14.9035      2.00000
     47     -14.8669      2.00000
     48     -14.7274      2.00000
     49     -10.6034      2.00000
     50     -10.5264      2.00000
     51     -10.2648      2.00000
     52     -10.2447      2.00000
     53      -9.9468      2.00000
     54      -9.7837      2.00000
     55      -9.7413      2.00000
     56      -9.6419      2.00000
     57      -9.6349      2.00000
     58      -9.4652      2.00000
     59      -9.3631      2.00000
     60      -9.3264      2.00000
     61      -9.0938      2.00000
     62      -9.0837      2.00000
     63      -9.0475      2.00000
     64      -8.9544      2.00000
     65      -8.8145      2.00000
     66      -8.7304      2.00000
     67      -2.5747      2.00000
     68      -2.4832      2.00000
     69      -2.3238      2.00000
     70      -2.2701      2.00000
     71      -2.0139      2.00000
     72      -1.9653      2.00000
     73      -1.8072      2.00000
     74      -1.7298      2.00000
     75      -1.6908      2.00000
     76      -1.5847      2.00000
     77      -1.4748      2.00000
     78      -1.4692      2.00000
     79      -1.3530      2.00000
     80      -1.2659      2.00000
     81      -1.1754      2.00000
     82      -1.1256      2.00000
     83      -1.0581      2.00000
     84      -0.9645      2.00000
     85      -0.9241      2.00000
     86      -0.8417      2.00000
     87      -0.8360      2.00000
     88      -0.7873      2.00000
     89      -0.6703      2.00000
     90      -0.6607      2.00000
     91      -0.5664      2.00000
     92      -0.5157      2.00000
     93      -0.4117      2.00000
     94      -0.3694      2.00000
     95      -0.3011      2.00000
     96      -0.2831      2.00000
     97      -0.2627      2.00000
     98      -0.1900      2.00000
     99      -0.1815      2.00000
    100      -0.1063      2.00000
    101      -0.0966      2.00000
    102      -0.0375      2.00000
    103       0.0581      2.00000
    104       0.0928      2.00000
    105       0.1803      2.00000
    106       0.2237      2.00000
    107       0.2469      2.00000
    108       0.3076      2.00000
    109       0.3501      2.00000
    110       0.3684      2.00000
    111       0.4126      2.00000
    112       0.4680      2.00000
    113       0.5782      2.00000
    114       0.5860      2.00000
    115       0.6821      2.00000
    116       0.8000      2.00000
    117       0.8334      2.00000
    118       1.0095      2.00000
    119       1.2466      2.00000
    120       1.2982      2.00000
    121       2.0810      2.00260
    122       2.5193      1.45681
    123       2.5224      1.43427
    124       2.5605      1.12876
    125       2.5728      1.02508
    126       2.6177      0.65321
    127       2.6283      0.57166
    128       2.6424      0.46918
    129       2.6437      0.45980
    130       2.6521      0.40278
    131       2.6675      0.30684
    132       2.6689      0.29849
    133       2.6695      0.29471
    134       2.6790      0.24221
    135       2.6858      0.20699
    136       2.6916      0.17913
    137       2.6952      0.16210
    138       2.6995      0.14331
    139       2.7006      0.13870
    140       2.7038      0.12519
    141       2.7115      0.09545
    142       2.7148      0.08340
    143       2.7219      0.05965
    144       2.7252      0.04921
    145       2.7328      0.02750
    146       2.7396      0.01033
    147       2.7490     -0.01036
    148       2.7588     -0.02798
    149       2.7592     -0.02862
    150       2.7614     -0.03209
    151       2.7622     -0.03329
    152       2.7700     -0.04385

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6203      2.00000
      2     -32.5970      2.00000
      3     -32.5503      2.00000
      4     -32.5450      2.00000
      5     -32.5032      2.00000
      6     -32.4775      2.00000
      7     -32.4730      2.00000
      8     -32.4624      2.00000
      9     -32.1911      2.00000
     10     -32.1841      2.00000
     11     -32.1098      2.00000
     12     -32.0839      2.00000
     13     -16.1583      2.00000
     14     -16.0801      2.00000
     15     -15.9644      2.00000
     16     -15.8939      2.00000
     17     -15.7690      2.00000
     18     -15.7458      2.00000
     19     -15.7389      2.00000
     20     -15.6969      2.00000
     21     -15.6012      2.00000
     22     -15.5950      2.00000
     23     -15.5780      2.00000
     24     -15.5752      2.00000
     25     -15.5363      2.00000
     26     -15.5012      2.00000
     27     -15.4945      2.00000
     28     -15.4211      2.00000
     29     -15.4117      2.00000
     30     -15.3738      2.00000
     31     -15.3688      2.00000
     32     -15.3593      2.00000
     33     -15.3548      2.00000
     34     -15.3337      2.00000
     35     -15.3081      2.00000
     36     -15.2836      2.00000
     37     -15.2461      2.00000
     38     -15.2407      2.00000
     39     -15.1967      2.00000
     40     -15.1766      2.00000
     41     -15.1611      2.00000
     42     -15.1042      2.00000
     43     -15.0987      2.00000
     44     -15.0508      2.00000
     45     -14.9442      2.00000
     46     -14.9389      2.00000
     47     -14.8570      2.00000
     48     -14.7680      2.00000
     49     -10.5555      2.00000
     50     -10.5036      2.00000
     51     -10.2484      2.00000
     52     -10.2383      2.00000
     53      -9.9046      2.00000
     54      -9.8100      2.00000
     55      -9.7163      2.00000
     56      -9.6761      2.00000
     57      -9.6048      2.00000
     58      -9.4541      2.00000
     59      -9.3469      2.00000
     60      -9.3078      2.00000
     61      -9.1418      2.00000
     62      -9.0717      2.00000
     63      -9.0314      2.00000
     64      -8.9712      2.00000
     65      -8.8617      2.00000
     66      -8.7851      2.00000
     67      -2.6214      2.00000
     68      -2.5231      2.00000
     69      -2.2563      2.00000
     70      -2.2369      2.00000
     71      -1.9999      2.00000
     72      -1.9864      2.00000
     73      -1.8396      2.00000
     74      -1.7860      2.00000
     75      -1.7353      2.00000
     76      -1.5959      2.00000
     77      -1.4686      2.00000
     78      -1.4172      2.00000
     79      -1.3097      2.00000
     80      -1.3005      2.00000
     81      -1.2533      2.00000
     82      -1.2099      2.00000
     83      -1.0982      2.00000
     84      -1.0048      2.00000
     85      -0.9324      2.00000
     86      -0.8867      2.00000
     87      -0.8050      2.00000
     88      -0.7848      2.00000
     89      -0.7368      2.00000
     90      -0.7129      2.00000
     91      -0.6127      2.00000
     92      -0.5274      2.00000
     93      -0.4564      2.00000
     94      -0.4250      2.00000
     95      -0.3290      2.00000
     96      -0.2864      2.00000
     97      -0.2550      2.00000
     98      -0.1466      2.00000
     99      -0.1306      2.00000
    100      -0.0782      2.00000
    101      -0.0041      2.00000
    102       0.0321      2.00000
    103       0.0998      2.00000
    104       0.1625      2.00000
    105       0.1785      2.00000
    106       0.2143      2.00000
    107       0.2409      2.00000
    108       0.2985      2.00000
    109       0.3171      2.00000
    110       0.3755      2.00000
    111       0.4092      2.00000
    112       0.4945      2.00000
    113       0.6010      2.00000
    114       0.6187      2.00000
    115       0.7681      2.00000
    116       0.8439      2.00000
    117       0.9126      2.00000
    118       1.0677      2.00000
    119       1.2030      2.00000
    120       1.2638      2.00000
    121       2.2326      2.03575
    122       2.4888      1.66395
    123       2.5006      1.58849
    124       2.5794      0.96914
    125       2.5906      0.87456
    126       2.6155      0.67038
    127       2.6205      0.63134
    128       2.6439      0.45874
    129       2.6466      0.43962
    130       2.6560      0.37731
    131       2.6579      0.36544
    132       2.6723      0.27883
    133       2.6772      0.25198
    134       2.6833      0.21973
    135       2.6873      0.19953
    136       2.6924      0.17502
    137       2.6946      0.16516
    138       2.7002      0.14060
    139       2.7011      0.13670
    140       2.7092      0.10423
    141       2.7113      0.09628
    142       2.7162      0.07855
    143       2.7193      0.06821
    144       2.7314      0.03141
    145       2.7330      0.02716
    146       2.7408      0.00749
    147       2.7419      0.00488
    148       2.7474     -0.00694
    149       2.7515     -0.01513
    150       2.7615     -0.03216
    151       2.7625     -0.03367
    152       2.7681     -0.04145

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6099      2.00000
      2     -32.6073      2.00000
      3     -32.5502      2.00000
      4     -32.5450      2.00000
      5     -32.4965      2.00000
      6     -32.4799      2.00000
      7     -32.4741      2.00000
      8     -32.4654      2.00000
      9     -32.1912      2.00000
     10     -32.1842      2.00000
     11     -32.1015      2.00000
     12     -32.0921      2.00000
     13     -16.1096      2.00000
     14     -16.1065      2.00000
     15     -15.9366      2.00000
     16     -15.9317      2.00000
     17     -15.7492      2.00000
     18     -15.7484      2.00000
     19     -15.6580      2.00000
     20     -15.6569      2.00000
     21     -15.6276      2.00000
     22     -15.6254      2.00000
     23     -15.5578      2.00000
     24     -15.5560      2.00000
     25     -15.5309      2.00000
     26     -15.5251      2.00000
     27     -15.4839      2.00000
     28     -15.4758      2.00000
     29     -15.4143      2.00000
     30     -15.4105      2.00000
     31     -15.3706      2.00000
     32     -15.3624      2.00000
     33     -15.3412      2.00000
     34     -15.3364      2.00000
     35     -15.3100      2.00000
     36     -15.3067      2.00000
     37     -15.2419      2.00000
     38     -15.2388      2.00000
     39     -15.1642      2.00000
     40     -15.1542      2.00000
     41     -15.1342      2.00000
     42     -15.1321      2.00000
     43     -15.0651      2.00000
     44     -15.0589      2.00000
     45     -14.9978      2.00000
     46     -14.9937      2.00000
     47     -14.8264      2.00000
     48     -14.8232      2.00000
     49     -10.4959      2.00000
     50     -10.4941      2.00000
     51     -10.2367      2.00000
     52     -10.2305      2.00000
     53      -9.8249      2.00000
     54      -9.8151      2.00000
     55      -9.7185      2.00000
     56      -9.7109      2.00000
     57      -9.5370      2.00000
     58      -9.5214      2.00000
     59      -9.3182      2.00000
     60      -9.3034      2.00000
     61      -9.1138      2.00000
     62      -9.1078      2.00000
     63      -9.0098      2.00000
     64      -9.0041      2.00000
     65      -8.8823      2.00000
     66      -8.8672      2.00000
     67      -2.6179      2.00000
     68      -2.6065      2.00000
     69      -2.1647      2.00000
     70      -2.1606      2.00000
     71      -2.0603      2.00000
     72      -2.0570      2.00000
     73      -1.8205      2.00000
     74      -1.8152      2.00000
     75      -1.7048      2.00000
     76      -1.7015      2.00000
     77      -1.4514      2.00000
     78      -1.4447      2.00000
     79      -1.3393      2.00000
     80      -1.3249      2.00000
     81      -1.2751      2.00000
     82      -1.2677      2.00000
     83      -1.0245      2.00000
     84      -1.0139      2.00000
     85      -0.9651      2.00000
     86      -0.9465      2.00000
     87      -0.8581      2.00000
     88      -0.8529      2.00000
     89      -0.7573      2.00000
     90      -0.7437      2.00000
     91      -0.5944      2.00000
     92      -0.5823      2.00000
     93      -0.4537      2.00000
     94      -0.4460      2.00000
     95      -0.2894      2.00000
     96      -0.2820      2.00000
     97      -0.1369      2.00000
     98      -0.1218      2.00000
     99      -0.0890      2.00000
    100      -0.0793      2.00000
    101      -0.0404      2.00000
    102      -0.0306      2.00000
    103       0.0674      2.00000
    104       0.0815      2.00000
    105       0.2174      2.00000
    106       0.2228      2.00000
    107       0.3061      2.00000
    108       0.3075      2.00000
    109       0.4030      2.00000
    110       0.4094      2.00000
    111       0.5344      2.00000
    112       0.5384      2.00000
    113       0.6304      2.00000
    114       0.6339      2.00000
    115       0.7854      2.00000
    116       0.8000      2.00000
    117       1.0145      2.00000
    118       1.0335      2.00000
    119       1.2305      2.00000
    120       1.2311      2.00000
    121       2.4248      1.95494
    122       2.4267      1.94918
    123       2.5397      1.29959
    124       2.5416      1.28394
    125       2.5925      0.85896
    126       2.5937      0.84871
    127       2.6285      0.57046
    128       2.6297      0.56096
    129       2.6491      0.42282
    130       2.6500      0.41722
    131       2.6629      0.33439
    132       2.6643      0.32588
    133       2.6840      0.21614
    134       2.6850      0.21098
    135       2.6899      0.18682
    136       2.6909      0.18227
    137       2.6967      0.15576
    138       2.6970      0.15449
    139       2.7050      0.12049
    140       2.7058      0.11715
    141       2.7105      0.09906
    142       2.7112      0.09667
    143       2.7260      0.04676
    144       2.7267      0.04478
    145       2.7430      0.00252
    146       2.7432      0.00201
    147       2.7497     -0.01170
    148       2.7511     -0.01446
    149       2.7530     -0.01799
    150       2.7536     -0.01908
    151       2.7660     -0.03859
    152       2.7675     -0.04068


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.348 -18.237   0.036  -0.144   0.041  -0.023   0.087  -0.024
-18.237   9.378  -0.017   0.069  -0.020   0.013  -0.054   0.015
  0.036  -0.017  13.369   0.001   0.001  -6.373  -0.002  -0.001
 -0.144   0.069   0.001  13.363   0.002  -0.002  -6.356  -0.004
  0.041  -0.020   0.001   0.002  13.360  -0.001  -0.004  -6.360
 -0.023   0.013  -6.373  -0.002  -0.001  14.250   0.003   0.003
  0.087  -0.054  -0.002  -6.356  -0.004   0.003  14.234   0.003
 -0.024   0.015  -0.001  -0.004  -6.360   0.003   0.003  14.235
  0.002   0.000   0.016  -0.002   0.010  -0.007   0.000  -0.006
  0.001  -0.000  -0.044   0.011  -0.002   0.020  -0.006   0.000
  0.000   0.000  -0.007  -0.055  -0.008   0.004   0.024   0.003
  0.001  -0.000  -0.002   0.013  -0.046   0.000  -0.006   0.020
 -0.004   0.001  -0.013  -0.001   0.011   0.007   0.000  -0.005
 -0.004  -0.000  -0.030   0.003  -0.019   0.015  -0.001   0.012
 -0.003   0.000   0.083  -0.021   0.003  -0.042   0.012  -0.001
  0.002  -0.001   0.013   0.105   0.015  -0.008  -0.052  -0.007
 -0.003   0.001   0.003  -0.025   0.087  -0.001   0.013  -0.044
  0.008  -0.002   0.024   0.002  -0.021  -0.014  -0.001   0.010
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.006  -0.007  -0.001  -0.002  -0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.005  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.001  -0.000   0.005   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.980  -0.051   0.002  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.051   0.606  -0.006  -0.149   0.029   0.002   0.028  -0.004  -0.015  -0.006  -0.050   0.080  -0.031  -0.002  -0.004  -0.008
  0.002  -0.006   2.021  -0.003  -0.007  -0.010   0.002   0.004   0.013  -0.079   0.011  -0.035   0.021  -0.001  -0.006   0.002
 -0.010  -0.149  -0.003   2.004   0.003   0.002   0.002  -0.003  -0.034   0.001  -0.088  -0.008  -0.002  -0.004  -0.002  -0.006
  0.003   0.029  -0.007   0.003   2.020   0.004  -0.003  -0.008  -0.003  -0.035  -0.033  -0.085   0.031  -0.002  -0.004  -0.002
 -0.001   0.002  -0.010   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.020  -0.003   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.028   0.002   0.002  -0.003  -0.000   0.004   0.001   0.013  -0.003   0.022   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.008  -0.001   0.001   0.006   0.000   0.013   0.012   0.023  -0.008  -0.000   0.002   0.002
  0.007  -0.015   0.013  -0.034  -0.003  -0.005   0.013   0.000   0.370  -0.024   0.103   0.058   0.028   0.054  -0.004   0.018
  0.003  -0.006  -0.079   0.001  -0.035   0.020  -0.003   0.013  -0.024   0.341  -0.019   0.118   0.054  -0.004   0.051  -0.003
  0.012  -0.050   0.011  -0.088  -0.033  -0.003   0.022   0.012   0.103  -0.019   0.371   0.026   0.046   0.019  -0.003   0.049
 -0.006   0.080  -0.035  -0.008  -0.085   0.013   0.006   0.023   0.058   0.118   0.026   0.353   0.070   0.007   0.020   0.005
  0.001  -0.031   0.021  -0.002   0.031  -0.005   0.001  -0.008   0.028   0.054   0.046   0.070   0.479   0.005   0.011   0.005
  0.002  -0.002  -0.001  -0.004  -0.002  -0.001   0.002  -0.000   0.054  -0.004   0.019   0.007   0.005   0.008  -0.001   0.003
  0.001  -0.004  -0.006  -0.002  -0.004   0.003  -0.001   0.002  -0.004   0.051  -0.003   0.020   0.011  -0.001   0.008  -0.001
  0.001  -0.008   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.018  -0.003   0.049   0.005   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.005   0.002   0.001   0.003   0.007   0.020   0.005   0.051   0.013   0.001   0.004   0.001
 -0.001  -0.004   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.012   0.026  -0.022   0.027  -0.064   0.011  -0.017   0.005  -0.150  -0.020  -0.150  -0.168  -0.281  -0.023  -0.005  -0.021
  0.033  -0.457   0.000  -0.006   0.002   0.013  -0.037  -0.010  -0.357   0.039  -0.167  -0.072   0.034  -0.056   0.010  -0.025
 -0.007   0.145  -0.152  -0.027   0.076   0.022   0.010  -0.040  -0.004  -0.357   0.018  -0.253  -0.232   0.001  -0.061   0.003
 -0.001   0.114   0.021  -0.158  -0.026  -0.008   0.019   0.005   0.179  -0.005  -0.118  -0.012  -0.011   0.027  -0.004  -0.017
  0.018  -0.264   0.079   0.060  -0.131  -0.041  -0.017   0.011  -0.060  -0.262  -0.044  -0.395  -0.270  -0.009  -0.042  -0.007
  0.002  -0.037   0.055  -0.003   0.080  -0.028  -0.001  -0.031   0.025  -0.228  -0.013  -0.260  -0.236   0.004  -0.039  -0.002
 -0.017  -0.010   0.124   0.036  -0.005  -0.031  -0.019  -0.001  -0.151   0.191  -0.129   0.019   0.424  -0.027   0.034  -0.019
  0.013  -0.014   0.041  -0.032   0.072  -0.018   0.018  -0.007   0.211   0.035   0.145   0.198   0.304   0.029   0.007   0.023
 -0.037   0.497   0.002  -0.004  -0.013  -0.014   0.041   0.014   0.398  -0.054   0.183   0.090  -0.031   0.064  -0.012   0.027
  0.008  -0.156   0.182   0.034  -0.092  -0.031  -0.012   0.046   0.037   0.418  -0.048   0.293   0.245   0.001   0.071  -0.006
  0.000  -0.099  -0.023   0.173   0.034   0.008  -0.023  -0.008  -0.220   0.014   0.174  -0.007   0.005  -0.033   0.005   0.024
 -0.020   0.294  -0.091  -0.066   0.146   0.045   0.018  -0.014   0.097   0.283  -0.013   0.468   0.296   0.012   0.046   0.003
 -0.002   0.053  -0.065   0.004  -0.096   0.031   0.001   0.037  -0.016   0.277   0.013   0.304   0.247  -0.003   0.045   0.002
  0.017   0.015  -0.142  -0.041   0.002   0.036   0.021   0.003   0.197  -0.209   0.115   0.003  -0.528   0.032  -0.037   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0458: real time      0.0458
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7607: real time      0.7699
    STRESS:  cpu time      1.0899: real time      1.0973
    FORCOR:  cpu time      0.0202: real time      0.0202
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5659.17005  5617.57989-15687.05210     1.97070     6.60127   191.29442
  Hartree 10445.38930 10393.35132 -8441.93464     1.22822     3.20850   100.87925
  E(xc)   -1031.41301 -1031.67693 -1035.30726     0.00781     0.02268     0.53994
  Local  -21063.88081-20964.13749 19187.55882    -3.18112    -9.79816  -293.52958
  n-local  2084.98520  2086.11763  2097.21752     0.03243    -0.02375    -1.90457
  augment  -548.87312  -546.52517  -544.53128    -0.03367    -0.04440    -0.30979
  Kinetic  3934.01588  3921.37601  3911.44036    -0.08451     0.04459     2.61501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.89587   -10.20409     1.10207    -0.06014     0.01072    -0.41533
  in kB      -8.80638   -13.03116     1.40740    -0.07680     0.01369    -0.53039
  external pressure =       -6.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.542E+02 -.699E+02 0.658E+03   0.520E+02 0.686E+02 -.651E+03   0.181E+01 0.215E+01 -.668E+01   0.268E-02 -.927E-01 -.526E-02
   -.942E+02 -.643E+02 -.647E+03   0.903E+02 0.654E+02 0.641E+03   0.389E+01 -.105E+01 0.613E+01   -.223E-02 -.888E-01 -.232E-01
   0.875E+02 -.375E+02 -.194E+02   -.842E+02 0.403E+02 0.173E+02   -.332E+01 -.266E+01 0.218E+01   0.443E-02 -.832E-01 -.222E-01
   -.530E+02 0.719E+02 0.660E+03   0.509E+02 -.706E+02 -.653E+03   0.176E+01 -.219E+01 -.670E+01   0.103E-02 0.828E-01 -.290E-01
   -.919E+02 0.653E+02 -.649E+03   0.880E+02 -.663E+02 0.642E+03   0.387E+01 0.104E+01 0.614E+01   0.381E-02 0.552E-01 -.602E-02
   0.849E+02 0.364E+02 -.173E+02   -.817E+02 -.392E+02 0.150E+02   -.316E+01 0.265E+01 0.237E+01   -.504E-02 0.941E-01 -.311E-01
   0.159E+02 -.203E+02 0.697E+03   -.153E+02 0.195E+02 -.690E+03   -.546E+00 0.310E+00 -.676E+01   -.390E-02 0.158E-01 0.245E-01
   0.256E+02 0.132E+00 -.625E+03   -.243E+02 -.674E+00 0.618E+03   -.121E+01 0.529E+00 0.705E+01   -.864E-02 0.221E-01 -.410E-01
   0.229E+02 -.291E+01 -.258E+02   -.225E+02 0.320E+01 0.236E+02   -.410E+00 -.199E+00 0.229E+01   0.843E-03 -.650E-01 -.205E-01
   0.145E+02 0.152E+02 0.699E+03   -.140E+02 -.146E+02 -.691E+03   -.488E+00 -.185E+00 -.682E+01   0.679E-03 0.382E-01 -.101E-02
   0.281E+02 -.295E+01 -.623E+03   -.267E+02 0.335E+01 0.616E+03   -.136E+01 -.409E+00 0.700E+01   0.121E-03 0.588E-01 -.410E-01
   0.258E+02 0.783E+01 -.342E+02   -.253E+02 -.803E+01 0.324E+02   -.541E+00 0.195E+00 0.179E+01   -.482E-02 -.257E-02 -.230E-01
   -.114E+01 -.549E+02 0.370E+03   0.115E+01 0.553E+02 -.370E+03   0.667E+00 -.664E+00 -.225E+00   0.615E-02 -.321E-01 -.406E-01
   0.731E+01 -.743E+02 -.362E+03   -.702E+01 0.740E+02 0.362E+03   -.262E+00 0.330E+00 0.361E+00   0.145E-02 -.235E-01 0.304E-01
   0.305E+01 -.176E+02 0.123E+02   -.348E+01 0.173E+02 -.120E+02   0.465E+00 0.291E+00 -.420E+00   0.129E-01 0.238E-01 -.181E-01
   0.380E+01 0.545E+02 0.371E+03   -.361E+01 -.549E+02 -.371E+03   0.425E+00 0.777E+00 -.216E+00   -.331E-03 0.237E-02 -.427E-01
   0.465E+01 0.777E+02 -.360E+03   -.439E+01 -.774E+02 0.359E+03   -.310E+00 -.482E+00 0.525E+00   -.308E-02 -.153E-01 0.316E-01
   0.374E+01 0.144E+02 0.123E+02   -.414E+01 -.141E+02 -.120E+02   0.440E+00 -.288E+00 -.303E+00   -.150E-01 0.217E-01 -.157E-01
   0.499E+02 0.326E+02 0.376E+03   -.509E+02 -.323E+02 -.375E+03   0.149E+01 0.156E+00 -.493E+00   -.194E-02 0.463E-01 -.200E-01
   0.864E+02 0.473E+02 -.378E+03   -.861E+02 -.469E+02 0.378E+03   -.288E+00 -.334E+00 0.212E+00   -.237E-01 0.363E-01 0.594E-02
   -.166E+02 0.323E+02 0.922E+01   0.169E+02 -.324E+02 -.928E+01   -.247E+00 -.680E-01 0.190E+00   -.731E-02 0.471E-01 -.428E-01
   0.502E+02 -.292E+02 0.376E+03   -.512E+02 0.290E+02 -.375E+03   0.148E+01 -.217E+00 -.575E+00   0.191E-02 -.654E-01 -.654E-02
   0.863E+02 -.486E+02 -.379E+03   -.860E+02 0.482E+02 0.378E+03   -.288E+00 0.359E+00 0.348E+00   -.104E-01 -.532E-01 -.838E-02
   -.174E+02 -.312E+02 0.661E+01   0.177E+02 0.314E+02 -.670E+01   -.253E+00 -.220E-01 0.127E+00   -.105E-01 -.330E-01 -.123E-01
   -.565E+02 -.463E+02 -.318E+02   0.557E+02 0.454E+02 0.317E+02   0.794E+00 0.951E+00 0.627E-01   0.701E-03 -.700E-01 -.190E-01
   -.201E+02 -.368E+02 0.321E+03   0.211E+02 0.377E+02 -.320E+03   -.181E+01 -.154E+01 -.166E+01   0.503E-02 -.137E-01 0.121E-01
   -.593E+02 -.779E+02 -.355E+03   0.592E+02 0.769E+02 0.355E+03   -.693E-01 0.103E+01 0.535E-01   -.144E-01 -.745E-02 -.118E-01
   -.564E+02 0.495E+02 -.324E+02   0.557E+02 -.485E+02 0.323E+02   0.743E+00 -.106E+01 0.988E-01   0.115E-01 0.428E-01 -.223E-01
   -.192E+02 0.350E+02 0.322E+03   0.203E+02 -.359E+02 -.322E+03   -.186E+01 0.159E+01 -.172E+01   -.202E-02 0.333E-01 0.189E-02
   -.619E+02 0.745E+02 -.357E+03   0.617E+02 -.736E+02 0.357E+03   0.739E-01 -.903E+00 0.448E-01   0.252E-01 0.447E-01 -.315E-02
 -----------------------------------------------------------------------------------------------
   -.144E+01 -.906E-01 -.399E+01   -.284E-13 0.711E-13 0.114E-12   0.149E+01 0.742E-01 0.442E+01   -.350E-01 0.193E-01 -.400E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.372344      0.743248      0.164910
      1.73862      4.46900      4.29054        -0.034457      0.005982      0.061142
      5.55835      3.25170      2.28269        -0.033887     -0.003264     -0.005518
      5.59290     10.85131      0.43811        -0.382569     -0.746312      0.124470
      5.44997     10.88065      4.29501        -0.012814      0.043294      0.033334
      1.83587     12.08951      2.27062         0.031571     -0.065239      0.033535
      0.94817      0.63679      0.43811         0.058395     -0.449888      0.617046
      0.82309      0.56111      4.12936         0.112836      0.008853      0.000269
      6.48765      7.04207      2.28394        -0.002324      0.022408      0.056136
      4.66562     14.69641      0.43811         0.069845      0.493973      0.593190
      4.54558     14.75436      4.11914         0.039383      0.052585      0.052588
      2.76866      8.29692      2.32022        -0.037870     -0.006447     -0.023785
      1.06958      7.21918      0.43811         0.685585     -0.286171      0.175858
      1.15400      7.08625      4.17440         0.033220      0.035758     -0.021799
      6.22227      0.48356      2.28611         0.051628     -0.005800     -0.058297
      4.78703      8.11402      0.43811         0.608120      0.333261      0.154317
      4.90623      8.27217      4.13964        -0.049876     -0.133921      0.096562
      2.50490     14.85249      2.27859         0.023793      0.004950     -0.021167
      2.71433     10.43072      0.43811         0.476646      0.537914     -0.101647
      2.77832     10.81537      4.43730        -0.008573      0.113077      0.037261
      4.67191     12.63076      2.27841         0.044651     -0.102568      0.086037
      6.43178      4.90248      0.43811         0.477878     -0.573499     -0.124671
      6.50520      4.48872      4.45304        -0.017271     -0.081178      0.088189
      0.95884      2.70575      2.29144         0.038720      0.060433      0.018779
      3.55398      5.32475      2.40117         0.012170     -0.007265      0.000614
      3.75909      2.19525      0.43811        -0.792813     -0.663167     -1.031028
      3.18871      1.76813      4.96916        -0.130216      0.016957      0.049829
      7.27156     10.03877      2.40255         0.005825     -0.057316     -0.011667
      0.04164     13.13795      0.43811        -0.814044      0.694934     -1.061114
     -0.54995     13.54812      5.00198        -0.081209      0.014409      0.016626
 -----------------------------------------------------------------------------------
    total drift:                                0.013704      0.002935      0.023910


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.01126703 eV

  energy  without entropy=     -189.59381953  energy(sigma->0) =     -189.87211786
 
 d Force = 0.2653774E-01[ 0.176E-01, 0.355E-01]  d Energy = 0.2629678E-01 0.241E-03
 d Force = 0.4399059E+02[ 0.436E+02, 0.444E+02]  d Ewald  = 0.4398894E+02 0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0256: real time      0.0256


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -6.89587     -0.06014     -0.41533
     -0.06014    -10.20409      0.01072
     -0.41533      0.01072      1.10207
  FORCES: max atom, RMS     0.172472    0.074343
  FORCE total and by dimension    0.407194    0.133921
  Stress total and by dimension   12.379156   10.204094
 Conjugate gradient step on ions:
 trial-energy change:   -0.026297  1 .order   -0.026538   -0.035466   -0.017610
  (g-gl).g = 0.165E-01      g.g   = 0.179E-01  gl.gl    = 0.204E-01
 g(Force)  = 0.179E-01   g(Stress)= 0.000E+00 ortho     =-0.549E-03
 gamma     =   0.80697
 trial     =   2.02824
 opt step  =   4.46193  (harmonic =   4.02843) maximal distance =0.09916075
 next E    =  -190.021416   (d E  =  -0.03645)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0263
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1960: real time      0.1970
     LOOP+:  cpu time     72.9294: real time     73.3882


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0209
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.9132: real time      1.9142
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9830: real time      1.9845

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.2246084E+00  (-0.3153892E+01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7334500 magnetization 

 Broyden mixing:
  rms(total) = 0.37160E+00    rms(broyden)= 0.37157E+00
  rms(prec ) = 0.38418E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12345.15647918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.85157931
  PAW double counting   =     19738.13722459   -19405.18752795
  entropy T*S    EENTRO =        -0.41208993
  eigenvalues    EBANDS =     -2258.21267666
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.78665966 eV

  energy without entropy =     -189.37456974  energy(sigma->0) =     -189.64929636


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0291: real time      0.0295
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8146: real time      2.8225
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8931: real time      2.9014

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1149315E+01  (-0.6815887E+00)
 number of electron     252.0000021 magnetization 
 augmentation part      -27.7481407 magnetization 

 Broyden mixing:
  rms(total) = 0.19945E+01    rms(broyden)= 0.19943E+01
  rms(prec ) = 0.28161E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0698
  0.0698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12343.66423179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.83447103
  PAW double counting   =     19771.45640791   -19438.47375933
  entropy T*S    EENTRO =        -0.43968509
  eigenvalues    EBANDS =     -2260.84248800
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.93597512 eV

  energy without entropy =     -190.49629003  energy(sigma->0) =     -190.78941342


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1506: real time      3.1552
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0457: real time      0.0457
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2231: real time      3.2382

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.4065540E+00  (-0.9114056E+00)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.3652948 magnetization 

 Broyden mixing:
  rms(total) = 0.16215E+01    rms(broyden)= 0.16212E+01
  rms(prec ) = 0.22286E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0834
  0.1351  0.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12344.73790686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.85001920
  PAW double counting   =     19771.92515318   -19439.03310999
  entropy T*S    EENTRO =        -0.16760712
  eigenvalues    EBANDS =     -2259.55927971
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.52942115 eV

  energy without entropy =     -190.36181403  energy(sigma->0) =     -190.47355211


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0314: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1038: real time      3.1054
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1843: real time      3.1863

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.1060945E-01  (-0.8675638E+00)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.1365489 magnetization 

 Broyden mixing:
  rms(total) = 0.16195E+01    rms(broyden)= 0.16191E+01
  rms(prec ) = 0.21760E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1407
  0.3520  0.0351  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12345.11291662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.85239299
  PAW double counting   =     19771.80702766   -19438.97638530
  entropy T*S    EENTRO =        -0.32546143
  eigenvalues    EBANDS =     -2258.97799806
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.54003060 eV

  energy without entropy =     -190.21456917  energy(sigma->0) =     -190.43154346


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0330
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0522: real time      3.1034
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1222: real time      3.1858

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.6188955E+00  (-0.1222952E+01)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.1371641 magnetization 

 Broyden mixing:
  rms(total) = 0.24995E+01    rms(broyden)= 0.24992E+01
  rms(prec ) = 0.33668E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1921
  0.6585  0.0408  0.0408  0.0282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12345.44983916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.87806373
  PAW double counting   =     19772.24502380   -19439.61058457
  entropy T*S    EENTRO =        -0.13029177
  eigenvalues    EBANDS =     -2259.28460830
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15892612 eV

  energy without entropy =     -191.02863435  energy(sigma->0) =     -191.11549553


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0315
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8790: real time      2.8919
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9501: real time      2.9743

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.2800906E+00  (-0.1287233E+01)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.4802395 magnetization 

 Broyden mixing:
  rms(total) = 0.19399E+01    rms(broyden)= 0.19396E+01
  rms(prec ) = 0.25732E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1672
  0.6900  0.0372  0.0372  0.0415  0.0299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12347.92782381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.92375826
  PAW double counting   =     19773.13672024   -19440.87821915
  entropy T*S    EENTRO =        -0.33929804
  eigenvalues    EBANDS =     -2255.98728319
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.87883553 eV

  energy without entropy =     -190.53953749  energy(sigma->0) =     -190.76573618


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7856: real time      2.7868
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8552: real time      2.8673

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.4799376E+00  (-0.3318786E+00)
 number of electron     252.0000021 magnetization 
 augmentation part      -29.0435309 magnetization 

 Broyden mixing:
  rms(total) = 0.12163E+01    rms(broyden)= 0.12161E+01
  rms(prec ) = 0.16243E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1529
  0.7141  0.0540  0.0540  0.0346  0.0346  0.0258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12347.43903684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.92954629
  PAW double counting   =     19772.99431766   -19440.76415544
  entropy T*S    EENTRO =        -0.24806745
  eigenvalues    EBANDS =     -2256.06481233
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.39889796 eV

  energy without entropy =     -190.15083050  energy(sigma->0) =     -190.31620881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0320
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9933: real time      2.9945
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0633: real time      3.0759

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.2124257E+00  (-0.2331691E+00)
 number of electron     252.0000022 magnetization 
 augmentation part      -29.2776731 magnetization 

 Broyden mixing:
  rms(total) = 0.84640E+00    rms(broyden)= 0.84622E+00
  rms(prec ) = 0.11900E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1432
  0.7254  0.0707  0.0707  0.0387  0.0387  0.0325  0.0255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12347.69512950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.92835973
  PAW double counting   =     19772.35160617   -19440.12803576
  entropy T*S    EENTRO =        -0.24840577
  eigenvalues    EBANDS =     -2255.58817729
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.18647226 eV

  energy without entropy =     -189.93806649  energy(sigma->0) =     -190.10367033


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0290
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8130: real time      2.8140
       DOS:  cpu time      0.0010: real time      0.0012
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8825: real time      2.8926

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.2719296E-01  (-0.1782079E+00)
 number of electron     252.0000021 magnetization 
 augmentation part      -29.2603897 magnetization 

 Broyden mixing:
  rms(total) = 0.98739E+00    rms(broyden)= 0.98722E+00
  rms(prec ) = 0.13847E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1352
  0.7253  0.0931  0.0931  0.0465  0.0364  0.0364  0.0275  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12347.26268719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.92054201
  PAW double counting   =     19771.14513843   -19438.88125904
  entropy T*S    EENTRO =        -0.23801920
  eigenvalues    EBANDS =     -2256.09069038
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21366521 eV

  energy without entropy =     -189.97564601  energy(sigma->0) =     -190.13432548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7872: real time      2.7925
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8576: real time      2.8741

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.4387496E-01  (-0.1836341E+00)
 number of electron     252.0000022 magnetization 
 augmentation part      -29.0449045 magnetization 

 Broyden mixing:
  rms(total) = 0.12988E+01    rms(broyden)= 0.12987E+01
  rms(prec ) = 0.17288E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1391
  0.7164  0.2246  0.1073  0.0440  0.0440  0.0345  0.0345  0.0270  0.0195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12346.00702149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.90728709
  PAW double counting   =     19769.35357491   -19437.01427566
  entropy T*S    EENTRO =        -0.26987060
  eigenvalues    EBANDS =     -2257.42054458
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25754018 eV

  energy without entropy =     -189.98766958  energy(sigma->0) =     -190.16758331


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0313
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8627: real time      2.8643
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0443
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9333: real time      2.9460

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.1505695E+00  (-0.9812904E-01)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.9201749 magnetization 

 Broyden mixing:
  rms(total) = 0.59228E+00    rms(broyden)= 0.59208E+00
  rms(prec ) = 0.77895E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1326
  0.7018  0.2515  0.1170  0.0497  0.0449  0.0449  0.0349  0.0349  0.0269  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12343.66734768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.87531916
  PAW double counting   =     19764.95137611   -19432.42340506
  entropy T*S    EENTRO =        -0.33888508
  eigenvalues    EBANDS =     -2259.69733824
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10697064 eV

  energy without entropy =     -189.76808556  energy(sigma->0) =     -189.99400895


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0320
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9068: real time      2.9391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9779: real time      3.0219

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.6171654E-01  (-0.4384388E-01)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.8949502 magnetization 

 Broyden mixing:
  rms(total) = 0.40270E+00    rms(broyden)= 0.40258E+00
  rms(prec ) = 0.53015E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1492
  0.6622  0.3215  0.3215  0.0661  0.0661  0.0437  0.0437  0.0348  0.0348  0.0270
  0.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12343.20585892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.86604274
  PAW double counting   =     19763.56554192   -19430.98747971
  entropy T*S    EENTRO =        -0.37797422
  eigenvalues    EBANDS =     -2260.09883606
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04525410 eV

  energy without entropy =     -189.66727988  energy(sigma->0) =     -189.91926269


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7919: real time      2.7949
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8620: real time      2.8762

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.2455199E-01  (-0.3366724E-01)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.7914845 magnetization 

 Broyden mixing:
  rms(total) = 0.49325E+00    rms(broyden)= 0.49318E+00
  rms(prec ) = 0.64233E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1640
  0.5566  0.5137  0.5137  0.0654  0.0654  0.0347  0.0347  0.0504  0.0435  0.0435
  0.0270  0.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12342.52080047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.85679971
  PAW double counting   =     19761.31868190   -19428.66919895
  entropy T*S    EENTRO =        -0.38947329
  eigenvalues    EBANDS =     -2260.85912514
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.06980609 eV

  energy without entropy =     -189.68033280  energy(sigma->0) =     -189.93998166


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0315: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0043
     EDDAV:  cpu time      2.9406: real time      2.9419
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0232: real time      3.0253

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4141937E-01  (-0.2524199E-01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7762847 magnetization 

 Broyden mixing:
  rms(total) = 0.22250E+00    rms(broyden)= 0.22242E+00
  rms(prec ) = 0.28954E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1748
  0.5577  0.5577  0.5312  0.2305  0.0811  0.0558  0.0558  0.0348  0.0348  0.0434
  0.0434  0.0270  0.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12342.43900118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.84490623
  PAW double counting   =     19758.22323289   -19425.48525654
  entropy T*S    EENTRO =        -0.40630248
  eigenvalues    EBANDS =     -2260.95927578
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02838672 eV

  energy without entropy =     -189.62208423  energy(sigma->0) =     -189.89295256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0330
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9472: real time      2.9484
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0193: real time      3.0322

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.5771746E-02  (-0.1339531E-01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7614020 magnetization 

 Broyden mixing:
  rms(total) = 0.25675E+00    rms(broyden)= 0.25671E+00
  rms(prec ) = 0.33995E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2191
  0.8451  0.8451  0.4637  0.4637  0.0784  0.0564  0.0564  0.0551  0.0348  0.0348
  0.0434  0.0434  0.0270  0.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12342.39297480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.84266707
  PAW double counting   =     19756.97561406   -19424.21588367
  entropy T*S    EENTRO =        -0.40356479
  eigenvalues    EBANDS =     -2261.03332648
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.03415846 eV

  energy without entropy =     -189.63059367  energy(sigma->0) =     -189.89963686


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9164: real time      2.9175
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9879: real time      2.9991

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.5290462E-02  (-0.1282825E-01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.6972285 magnetization 

 Broyden mixing:
  rms(total) = 0.19764E+00    rms(broyden)= 0.19758E+00
  rms(prec ) = 0.25810E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2204
  0.9167  0.9167  0.4688  0.4688  0.0898  0.0785  0.0348  0.0348  0.0197  0.0270
  0.0434  0.0434  0.0567  0.0567  0.0499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12342.04045627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.83465275
  PAW double counting   =     19752.85895240   -19420.03432288
  entropy T*S    EENTRO =        -0.42194857
  eigenvalues    EBANDS =     -2261.41905559
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02886800 eV

  energy without entropy =     -189.60691943  energy(sigma->0) =     -189.88821848


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8350: real time      2.8363
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9052: real time      2.9189

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.6415806E-02  (-0.6914187E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.6966654 magnetization 

 Broyden mixing:
  rms(total) = 0.10370E+00    rms(broyden)= 0.10363E+00
  rms(prec ) = 0.13307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2580
  1.0716  1.0716  0.5359  0.5359  0.3929  0.0772  0.0752  0.0348  0.0348  0.0197
  0.0270  0.0434  0.0434  0.0569  0.0569  0.0503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12341.95066879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.83293120
  PAW double counting   =     19751.48891148   -19418.64470200
  entropy T*S    EENTRO =        -0.42123788
  eigenvalues    EBANDS =     -2261.52099636
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02245219 eV

  energy without entropy =     -189.60121431  energy(sigma->0) =     -189.88203957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0296
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8502: real time      2.8512
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9220: real time      2.9327

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.1095986E-02  (-0.1933151E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7004622 magnetization 

 Broyden mixing:
  rms(total) = 0.73475E-01    rms(broyden)= 0.73453E-01
  rms(prec ) = 0.87867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3279
  1.4666  1.4666  0.6403  0.6403  0.4201  0.4201  0.0766  0.0766  0.0348  0.0348
  0.0197  0.0270  0.0434  0.0434  0.0568  0.0568  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12341.85732281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.83242085
  PAW double counting   =     19748.58948337   -19415.72452343
  entropy T*S    EENTRO =        -0.42137321
  eigenvalues    EBANDS =     -2261.63335114
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02135621 eV

  energy without entropy =     -189.59998300  energy(sigma->0) =     -189.88089847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8271: real time      2.8283
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8983: real time      2.9111

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.8297363E-03  (-0.1407759E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.6954924 magnetization 

 Broyden mixing:
  rms(total) = 0.10836E+00    rms(broyden)= 0.10835E+00
  rms(prec ) = 0.14123E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4190
  2.0242  2.0242  0.7912  0.7912  0.5033  0.5033  0.3835  0.0766  0.0766  0.0348
  0.0348  0.0197  0.0270  0.0434  0.0434  0.0569  0.0569  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12341.66814425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.83118763
  PAW double counting   =     19742.74356009   -19409.83095739
  entropy T*S    EENTRO =        -0.41734377
  eigenvalues    EBANDS =     -2261.87379841
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02218594 eV

  energy without entropy =     -189.60484217  energy(sigma->0) =     -189.88307135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7424: real time      2.7461
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8125: real time      2.8273

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.6334058E-03  (-0.8626794E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.6982907 magnetization 

 Broyden mixing:
  rms(total) = 0.89408E-01    rms(broyden)= 0.89398E-01
  rms(prec ) = 0.11674E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4893
  3.0562  1.7581  0.9497  0.9497  0.6185  0.6185  0.4129  0.4129  0.0766  0.0766
  0.0348  0.0348  0.0197  0.0270  0.0434  0.0434  0.0569  0.0569  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12341.75676139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.83381503
  PAW double counting   =     19734.60832931   -19401.65264054
  entropy T*S    EENTRO =        -0.42125645
  eigenvalues    EBANDS =     -2261.82634866
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02155254 eV

  energy without entropy =     -189.60029609  energy(sigma->0) =     -189.88113372


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6926: real time      2.7070
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7637: real time      2.7892

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.3300337E-03  (-0.5294838E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7193043 magnetization 

 Broyden mixing:
  rms(total) = 0.83813E-01    rms(broyden)= 0.83805E-01
  rms(prec ) = 0.11192E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5497
  4.0928  1.3254  1.1499  1.1499  0.6901  0.6901  0.4950  0.4950  0.3857  0.0766
  0.0766  0.0348  0.0348  0.0197  0.0270  0.0434  0.0434  0.0569  0.0569  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12341.88629704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.83790758
  PAW double counting   =     19727.99027823   -19395.01802662
  entropy T*S    EENTRO =        -0.41434089
  eigenvalues    EBANDS =     -2261.72405391
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02122251 eV

  energy without entropy =     -189.60688161  energy(sigma->0) =     -189.88310887


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0297: real time      0.0302
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7844: real time      2.7894
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0440
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8644: real time      2.8702

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.5559778E-03  (-0.1959538E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7229816 magnetization 

 Broyden mixing:
  rms(total) = 0.60731E-01    rms(broyden)= 0.60726E-01
  rms(prec ) = 0.80966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5984
  4.4668  1.4353  1.4353  1.1199  0.7915  0.7915  0.5886  0.5886  0.4332  0.3949
  0.0766  0.0766  0.0348  0.0348  0.0197  0.0270  0.0434  0.0434  0.0569  0.0569
  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12341.95084700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.84027202
  PAW double counting   =     19724.52519895   -19391.55305186
  entropy T*S    EENTRO =        -0.41650750
  eigenvalues    EBANDS =     -2261.65904129
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02066653 eV

  energy without entropy =     -189.60415902  energy(sigma->0) =     -189.88183069


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0301
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4661: real time      2.4675
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.5374: real time      2.5479

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.3621417E-03  (-0.1004791E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7222585 magnetization 

 Broyden mixing:
  rms(total) = 0.40437E-01    rms(broyden)= 0.40435E-01
  rms(prec ) = 0.53941E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  4.4987  1.6440  1.6440  1.0751  0.8569  0.8569  0.6162  0.6162  0.4842  0.4842
  0.3862  0.0766  0.0766  0.0348  0.0348  0.0197  0.0270  0.0434  0.0434  0.0569
  0.0569  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12341.98101639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.84133016
  PAW double counting   =     19722.96535751   -19390.00274839
  entropy T*S    EENTRO =        -0.41787000
  eigenvalues    EBANDS =     -2261.61866743
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02030439 eV

  energy without entropy =     -189.60243438  energy(sigma->0) =     -189.88101439


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0304: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8194: real time      1.8209
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8998: real time      1.9018

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1405435E-03  (-0.4837915E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7234573 magnetization 

 Broyden mixing:
  rms(total) = 0.27991E-01    rms(broyden)= 0.27988E-01
  rms(prec ) = 0.36943E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  4.5386  1.9458  1.9458  1.0474  0.9442  0.9442  0.6779  0.6779  0.5538  0.5538
  0.4411  0.3888  0.0766  0.0766  0.0348  0.0348  0.0197  0.0270  0.0434  0.0434
  0.0569  0.0569  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12341.98668172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.84139724
  PAW double counting   =     19722.72923007   -19389.77752409
  entropy T*S    EENTRO =        -0.41913113
  eigenvalues    EBANDS =     -2261.60076436
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02016384 eV

  energy without entropy =     -189.60103271  energy(sigma->0) =     -189.88045347


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8142: real time      1.8458
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0436: real time      0.0438
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8856: real time      1.9292

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.8174972E-04  (-0.2986581E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7291177 magnetization 

 Broyden mixing:
  rms(total) = 0.19317E-01    rms(broyden)= 0.19315E-01
  rms(prec ) = 0.25441E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  4.6579  2.3324  2.3324  1.0489  1.0489  1.0360  0.7515  0.7515  0.6116  0.6116
  0.4718  0.4718  0.3863  0.0766  0.0766  0.0348  0.0348  0.0197  0.0270  0.0434
  0.0434  0.0569  0.0569  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12341.99697474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.84169490
  PAW double counting   =     19722.58113867   -19389.64358270
  entropy T*S    EENTRO =        -0.41796553
  eigenvalues    EBANDS =     -2261.57770284
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02008209 eV

  energy without entropy =     -189.60211657  energy(sigma->0) =     -189.88076025


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8094: real time      1.8219
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8814: real time      1.9043

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.3620200E-04  (-0.1889910E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7347121 magnetization 

 Broyden mixing:
  rms(total) = 0.12981E-01    rms(broyden)= 0.12979E-01
  rms(prec ) = 0.17064E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  4.4686  2.8551  2.8551  1.1407  1.1407  1.1302  0.8495  0.8495  0.6782  0.6782
  0.6373  0.4985  0.4511  0.3865  0.0766  0.0766  0.0348  0.0348  0.0197  0.0270
  0.0434  0.0434  0.0569  0.0569  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12342.00625755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.84161774
  PAW double counting   =     19722.53317547   -19389.60716015
  entropy T*S    EENTRO =        -0.41726918
  eigenvalues    EBANDS =     -2261.55746238
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02004589 eV

  energy without entropy =     -189.60277671  energy(sigma->0) =     -189.88095616


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6968: real time      1.7425
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7678: real time      1.8254

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.1499503E-04  (-0.1382069E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7355013 magnetization 

 Broyden mixing:
  rms(total) = 0.83440E-02    rms(broyden)= 0.83411E-02
  rms(prec ) = 0.11046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  3.8396  3.1615  3.1615  1.3126  1.1572  1.1572  0.8788  0.8788  0.7014  0.7014
  0.6100  0.6100  0.4532  0.4532  0.3861  0.0766  0.0766  0.0348  0.0348  0.0197
  0.0270  0.0434  0.0434  0.0569  0.0569  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12341.99607963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.84099540
  PAW double counting   =     19722.62733516   -19389.70878369
  entropy T*S    EENTRO =        -0.41727518
  eigenvalues    EBANDS =     -2261.55953310
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02003090 eV

  energy without entropy =     -189.60275571  energy(sigma->0) =     -189.88093917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0317
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6500: real time      1.6556
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7208: real time      1.7381

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1023407E-04  (-0.3811741E-05)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7366749 magnetization 

 Broyden mixing:
  rms(total) = 0.30250E-02    rms(broyden)= 0.30217E-02
  rms(prec ) = 0.39342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  4.9121  3.0847  3.0847  1.2874  1.2874  1.2182  0.9597  0.9597  0.7565  0.7565
  0.6531  0.6531  0.5594  0.4499  0.4460  0.3860  0.0766  0.0766  0.0348  0.0348
  0.0197  0.0270  0.0434  0.0434  0.0569  0.0569  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12342.00068663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.84088017
  PAW double counting   =     19722.69735778   -19389.78149149
  entropy T*S    EENTRO =        -0.41727022
  eigenvalues    EBANDS =     -2261.55212043
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02002066 eV

  energy without entropy =     -189.60275044  energy(sigma->0) =     -189.88093059


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6365: real time      1.6414
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6625: real time      1.6792

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4112910E-05  ( 0.6569318E-06)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.7366749 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4461.97958106
  -Hartree energ DENC   =    -12342.00617350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.84073538
  PAW double counting   =     19722.57898739   -19389.66457879
  entropy T*S    EENTRO =        -0.41704538
  eigenvalues    EBANDS =     -2261.54525179
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02001655 eV

  energy without entropy =     -189.60297117  energy(sigma->0) =     -189.88100142


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8844       2 -81.8811       3 -81.8208       4 -81.8848       5 -81.8834
       6 -81.8135       7 -81.7870       8 -81.8079       9 -81.8851      10 -81.7834
      11 -81.7994      12 -81.8903      13 -88.3802      14 -88.4343      15 -89.8374
      16 -88.3789      17 -88.4276      18 -89.8362      19 -88.5107      20 -88.5094
      21 -89.5872      22 -88.5319      23 -88.5230      24 -89.5639      25 -89.0981
      26 -88.9706      27 -88.8368      28 -89.0881      29 -88.9772      30 -88.8886
 
 
 
 E-fermi :   2.5635     XC(G=0):  -6.7645     alpha+bet : -7.7536

 Fermi energy:         2.5634606114

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6401      2.00000
      2     -32.6064      2.00000
      3     -32.5659      2.00000
      4     -32.5625      2.00000
      5     -32.5222      2.00000
      6     -32.4846      2.00000
      7     -32.4722      2.00000
      8     -32.4673      2.00000
      9     -32.2107      2.00000
     10     -32.1975      2.00000
     11     -32.1324      2.00000
     12     -32.0978      2.00000
     13     -16.1918      2.00000
     14     -16.1074      2.00000
     15     -15.9711      2.00000
     16     -15.8846      2.00000
     17     -15.8007      2.00000
     18     -15.7794      2.00000
     19     -15.7621      2.00000
     20     -15.7500      2.00000
     21     -15.6440      2.00000
     22     -15.6170      2.00000
     23     -15.5956      2.00000
     24     -15.5412      2.00000
     25     -15.5015      2.00000
     26     -15.4971      2.00000
     27     -15.4876      2.00000
     28     -15.4655      2.00000
     29     -15.4348      2.00000
     30     -15.3871      2.00000
     31     -15.3662      2.00000
     32     -15.3557      2.00000
     33     -15.3497      2.00000
     34     -15.3230      2.00000
     35     -15.3203      2.00000
     36     -15.2987      2.00000
     37     -15.2804      2.00000
     38     -15.2381      2.00000
     39     -15.2160      2.00000
     40     -15.2084      2.00000
     41     -15.1930      2.00000
     42     -15.1079      2.00000
     43     -15.1053      2.00000
     44     -15.0738      2.00000
     45     -14.9302      2.00000
     46     -14.9210      2.00000
     47     -14.8843      2.00000
     48     -14.7439      2.00000
     49     -10.6375      2.00000
     50     -10.5211      2.00000
     51     -10.2749      2.00000
     52     -10.2635      2.00000
     53      -9.9408      2.00000
     54      -9.8068      2.00000
     55      -9.7394      2.00000
     56      -9.6702      2.00000
     57      -9.6606      2.00000
     58      -9.4436      2.00000
     59      -9.4368      2.00000
     60      -9.3049      2.00000
     61      -9.0963      2.00000
     62      -9.0873      2.00000
     63      -9.0309      2.00000
     64      -8.9717      2.00000
     65      -8.8241      2.00000
     66      -8.7352      2.00000
     67      -2.5843      2.00000
     68      -2.4931      2.00000
     69      -2.3427      2.00000
     70      -2.2849      2.00000
     71      -2.0047      2.00000
     72      -1.9942      2.00000
     73      -1.7944      2.00000
     74      -1.7386      2.00000
     75      -1.7029      2.00000
     76      -1.6875      2.00000
     77      -1.5249      2.00000
     78      -1.4586      2.00000
     79      -1.2571      2.00000
     80      -1.2449      2.00000
     81      -1.2225      2.00000
     82      -1.1285      2.00000
     83      -1.0477      2.00000
     84      -0.9839      2.00000
     85      -0.9409      2.00000
     86      -0.8770      2.00000
     87      -0.7759      2.00000
     88      -0.7014      2.00000
     89      -0.6815      2.00000
     90      -0.6268      2.00000
     91      -0.5908      2.00000
     92      -0.5587      2.00000
     93      -0.5012      2.00000
     94      -0.4374      2.00000
     95      -0.3618      2.00000
     96      -0.2912      2.00000
     97      -0.2608      2.00000
     98      -0.2235      2.00000
     99      -0.1882      2.00000
    100      -0.1070      2.00000
    101      -0.0798      2.00000
    102      -0.0324      2.00000
    103       0.0476      2.00000
    104       0.0597      2.00000
    105       0.1775      2.00000
    106       0.2034      2.00000
    107       0.2281      2.00000
    108       0.2426      2.00000
    109       0.3784      2.00000
    110       0.3953      2.00000
    111       0.4451      2.00000
    112       0.4963      2.00000
    113       0.5597      2.00000
    114       0.5644      2.00000
    115       0.6468      2.00000
    116       0.7791      2.00000
    117       0.8802      2.00000
    118       0.9904      2.00000
    119       1.2181      2.00000
    120       1.3056      2.00000
    121       2.0631      2.00230
    122       2.4985      1.51867
    123       2.5175      1.37815
    124       2.5538      1.08199
    125       2.5620      1.01224
    126       2.6097      0.61976
    127       2.6117      0.60485
    128       2.6223      0.52529
    129       2.6312      0.46130
    130       2.6409      0.39594
    131       2.6498      0.33957
    132       2.6588      0.28571
    133       2.6625      0.26492
    134       2.6650      0.25153
    135       2.6727      0.21119
    136       2.6790      0.18062
    137       2.6846      0.15479
    138       2.6852      0.15205
    139       2.6923      0.12232
    140       2.6960      0.10781
    141       2.7021      0.08509
    142       2.7061      0.07128
    143       2.7090      0.06165
    144       2.7131      0.04878
    145       2.7246      0.01698
    146       2.7272      0.01060
    147       2.7364     -0.00969
    148       2.7373     -0.01135
    149       2.7419     -0.02001
    150       2.7467     -0.02822
    151       2.7506     -0.03419
    152       2.7529     -0.03748

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6354      2.00000
      2     -32.6111      2.00000
      3     -32.5659      2.00000
      4     -32.5625      2.00000
      5     -32.5175      2.00000
      6     -32.4872      2.00000
      7     -32.4738      2.00000
      8     -32.4682      2.00000
      9     -32.2109      2.00000
     10     -32.1977      2.00000
     11     -32.1274      2.00000
     12     -32.1030      2.00000
     13     -16.1699      2.00000
     14     -16.0930      2.00000
     15     -15.9759      2.00000
     16     -15.9072      2.00000
     17     -15.7858      2.00000
     18     -15.7599      2.00000
     19     -15.7536      2.00000
     20     -15.7160      2.00000
     21     -15.6093      2.00000
     22     -15.6059      2.00000
     23     -15.5877      2.00000
     24     -15.5714      2.00000
     25     -15.5208      2.00000
     26     -15.5000      2.00000
     27     -15.4885      2.00000
     28     -15.4754      2.00000
     29     -15.4386      2.00000
     30     -15.3974      2.00000
     31     -15.3696      2.00000
     32     -15.3582      2.00000
     33     -15.3502      2.00000
     34     -15.3414      2.00000
     35     -15.3242      2.00000
     36     -15.2893      2.00000
     37     -15.2804      2.00000
     38     -15.2470      2.00000
     39     -15.2100      2.00000
     40     -15.1939      2.00000
     41     -15.1777      2.00000
     42     -15.1217      2.00000
     43     -15.1123      2.00000
     44     -15.0630      2.00000
     45     -14.9589      2.00000
     46     -14.9551      2.00000
     47     -14.8756      2.00000
     48     -14.7865      2.00000
     49     -10.5810      2.00000
     50     -10.5057      2.00000
     51     -10.2642      2.00000
     52     -10.2532      2.00000
     53      -9.9102      2.00000
     54      -9.8119      2.00000
     55      -9.7349      2.00000
     56      -9.6915      2.00000
     57      -9.6364      2.00000
     58      -9.4423      2.00000
     59      -9.3984      2.00000
     60      -9.2955      2.00000
     61      -9.1337      2.00000
     62      -9.0781      2.00000
     63      -9.0233      2.00000
     64      -8.9815      2.00000
     65      -8.8736      2.00000
     66      -8.7917      2.00000
     67      -2.6320      2.00000
     68      -2.5274      2.00000
     69      -2.2865      2.00000
     70      -2.2462      2.00000
     71      -2.0225      2.00000
     72      -1.9908      2.00000
     73      -1.8230      2.00000
     74      -1.7897      2.00000
     75      -1.7496      2.00000
     76      -1.6400      2.00000
     77      -1.5099      2.00000
     78      -1.4594      2.00000
     79      -1.3138      2.00000
     80      -1.3028      2.00000
     81      -1.2264      2.00000
     82      -1.2077      2.00000
     83      -1.1175      2.00000
     84      -0.9957      2.00000
     85      -0.9157      2.00000
     86      -0.8466      2.00000
     87      -0.8127      2.00000
     88      -0.7720      2.00000
     89      -0.7398      2.00000
     90      -0.6790      2.00000
     91      -0.5671      2.00000
     92      -0.5465      2.00000
     93      -0.5063      2.00000
     94      -0.4922      2.00000
     95      -0.3851      2.00000
     96      -0.3622      2.00000
     97      -0.2344      2.00000
     98      -0.1833      2.00000
     99      -0.1303      2.00000
    100      -0.1058      2.00000
    101      -0.0200      2.00000
    102       0.0116      2.00000
    103       0.0811      2.00000
    104       0.1003      2.00000
    105       0.1850      2.00000
    106       0.1986      2.00000
    107       0.2194      2.00000
    108       0.3022      2.00000
    109       0.3684      2.00000
    110       0.4030      2.00000
    111       0.4240      2.00000
    112       0.4881      2.00000
    113       0.6086      2.00000
    114       0.6243      2.00000
    115       0.7770      2.00000
    116       0.8215      2.00000
    117       0.9246      2.00000
    118       1.0585      2.00000
    119       1.1538      2.00000
    120       1.2503      2.00000
    121       2.2182      2.03484
    122       2.4667      1.72234
    123       2.4980      1.52275
    124       2.5698      0.94627
    125       2.5763      0.89125
    126       2.6069      0.64147
    127       2.6120      0.60259
    128       2.6265      0.49440
    129       2.6338      0.44330
    130       2.6404      0.39915
    131       2.6500      0.33823
    132       2.6562      0.30115
    133       2.6665      0.24350
    134       2.6696      0.22688
    135       2.6720      0.21463
    136       2.6816      0.16824
    137       2.6832      0.16099
    138       2.6854      0.15125
    139       2.6901      0.13129
    140       2.6950      0.11168
    141       2.6975      0.10197
    142       2.7023      0.08446
    143       2.7120      0.05224
    144       2.7194      0.03079
    145       2.7220      0.02361
    146       2.7312      0.00141
    147       2.7324     -0.00131
    148       2.7385     -0.01376
    149       2.7417     -0.01972
    150       2.7457     -0.02653
    151       2.7487     -0.03136
    152       2.7508     -0.03450

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6271      2.00000
      2     -32.6194      2.00000
      3     -32.5659      2.00000
      4     -32.5625      2.00000
      5     -32.5108      2.00000
      6     -32.4920      2.00000
      7     -32.4752      2.00000
      8     -32.4685      2.00000
      9     -32.2109      2.00000
     10     -32.1977      2.00000
     11     -32.1161      2.00000
     12     -32.1142      2.00000
     13     -16.1231      2.00000
     14     -16.1164      2.00000
     15     -15.9499      2.00000
     16     -15.9432      2.00000
     17     -15.7651      2.00000
     18     -15.7638      2.00000
     19     -15.6758      2.00000
     20     -15.6704      2.00000
     21     -15.6381      2.00000
     22     -15.6361      2.00000
     23     -15.5629      2.00000
     24     -15.5603      2.00000
     25     -15.5261      2.00000
     26     -15.5187      2.00000
     27     -15.5008      2.00000
     28     -15.4908      2.00000
     29     -15.4235      2.00000
     30     -15.4168      2.00000
     31     -15.3850      2.00000
     32     -15.3792      2.00000
     33     -15.3483      2.00000
     34     -15.3460      2.00000
     35     -15.3254      2.00000
     36     -15.3159      2.00000
     37     -15.2713      2.00000
     38     -15.2608      2.00000
     39     -15.1777      2.00000
     40     -15.1648      2.00000
     41     -15.1436      2.00000
     42     -15.1411      2.00000
     43     -15.0802      2.00000
     44     -15.0735      2.00000
     45     -15.0151      2.00000
     46     -15.0082      2.00000
     47     -14.8454      2.00000
     48     -14.8447      2.00000
     49     -10.5117      2.00000
     50     -10.5036      2.00000
     51     -10.2541      2.00000
     52     -10.2433      2.00000
     53      -9.8410      2.00000
     54      -9.8270      2.00000
     55      -9.7357      2.00000
     56      -9.7305      2.00000
     57      -9.5629      2.00000
     58      -9.5099      2.00000
     59      -9.3278      2.00000
     60      -9.3161      2.00000
     61      -9.1102      2.00000
     62      -9.1075      2.00000
     63      -9.0082      2.00000
     64      -9.0002      2.00000
     65      -8.8956      2.00000
     66      -8.8833      2.00000
     67      -2.6343      2.00000
     68      -2.6049      2.00000
     69      -2.1745      2.00000
     70      -2.1709      2.00000
     71      -2.0855      2.00000
     72      -2.0804      2.00000
     73      -1.8346      2.00000
     74      -1.8231      2.00000
     75      -1.6882      2.00000
     76      -1.6842      2.00000
     77      -1.5177      2.00000
     78      -1.5076      2.00000
     79      -1.3336      2.00000
     80      -1.3289      2.00000
     81      -1.2776      2.00000
     82      -1.2767      2.00000
     83      -1.0710      2.00000
     84      -1.0612      2.00000
     85      -0.9420      2.00000
     86      -0.9286      2.00000
     87      -0.8065      2.00000
     88      -0.7970      2.00000
     89      -0.7390      2.00000
     90      -0.7354      2.00000
     91      -0.5993      2.00000
     92      -0.5707      2.00000
     93      -0.4739      2.00000
     94      -0.4581      2.00000
     95      -0.3263      2.00000
     96      -0.3117      2.00000
     97      -0.1967      2.00000
     98      -0.1869      2.00000
     99      -0.0693      2.00000
    100      -0.0681      2.00000
    101      -0.0618      2.00000
    102      -0.0544      2.00000
    103       0.0335      2.00000
    104       0.0704      2.00000
    105       0.1695      2.00000
    106       0.1877      2.00000
    107       0.2940      2.00000
    108       0.2997      2.00000
    109       0.4137      2.00000
    110       0.4163      2.00000
    111       0.5431      2.00000
    112       0.5573      2.00000
    113       0.6515      2.00000
    114       0.6685      2.00000
    115       0.7861      2.00000
    116       0.7989      2.00000
    117       0.9990      2.00000
    118       1.0171      2.00000
    119       1.2067      2.00000
    120       1.2099      2.00000
    121       2.4079      1.96816
    122       2.4120      1.95664
    123       2.5289      1.28729
    124       2.5313      1.26792
    125       2.5771      0.88521
    126       2.5789      0.87007
    127       2.6235      0.51648
    128       2.6248      0.50730
    129       2.6367      0.42408
    130       2.6379      0.41548
    131       2.6477      0.35228
    132       2.6493      0.34274
    133       2.6672      0.23969
    134       2.6683      0.23384
    135       2.6765      0.19251
    136       2.6769      0.19072
    137       2.6814      0.16919
    138       2.6818      0.16770
    139       2.6927      0.12058
    140       2.6942      0.11475
    141       2.7060      0.07164
    142       2.7062      0.07080
    143       2.7130      0.04914
    144       2.7139      0.04633
    145       2.7314      0.00090
    146       2.7319     -0.00005
    147       2.7361     -0.00895
    148       2.7377     -0.01225
    149       2.7431     -0.02210
    150       2.7462     -0.02736
    151       2.7498     -0.03301
    152       2.7511     -0.03487

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6400      2.00000
      2     -32.6065      2.00000
      3     -32.5659      2.00000
      4     -32.5625      2.00000
      5     -32.5221      2.00000
      6     -32.4846      2.00000
      7     -32.4723      2.00000
      8     -32.4673      2.00000
      9     -32.2107      2.00000
     10     -32.1975      2.00000
     11     -32.1323      2.00000
     12     -32.0979      2.00000
     13     -16.1919      2.00000
     14     -16.1071      2.00000
     15     -15.9715      2.00000
     16     -15.8843      2.00000
     17     -15.7991      2.00000
     18     -15.7740      2.00000
     19     -15.7639      2.00000
     20     -15.7419      2.00000
     21     -15.6501      2.00000
     22     -15.6237      2.00000
     23     -15.5995      2.00000
     24     -15.5799      2.00000
     25     -15.4954      2.00000
     26     -15.4894      2.00000
     27     -15.4693      2.00000
     28     -15.4408      2.00000
     29     -15.4194      2.00000
     30     -15.3916      2.00000
     31     -15.3752      2.00000
     32     -15.3652      2.00000
     33     -15.3561      2.00000
     34     -15.3355      2.00000
     35     -15.3258      2.00000
     36     -15.3156      2.00000
     37     -15.2611      2.00000
     38     -15.2527      2.00000
     39     -15.2063      2.00000
     40     -15.1895      2.00000
     41     -15.1785      2.00000
     42     -15.1078      2.00000
     43     -15.1041      2.00000
     44     -15.0800      2.00000
     45     -14.9314      2.00000
     46     -14.9233      2.00000
     47     -14.8897      2.00000
     48     -14.7439      2.00000
     49     -10.6163      2.00000
     50     -10.5385      2.00000
     51     -10.2829      2.00000
     52     -10.2602      2.00000
     53      -9.9572      2.00000
     54      -9.7978      2.00000
     55      -9.7565      2.00000
     56      -9.6597      2.00000
     57      -9.6456      2.00000
     58      -9.4718      2.00000
     59      -9.3680      2.00000
     60      -9.3384      2.00000
     61      -9.1078      2.00000
     62      -9.0794      2.00000
     63      -9.0395      2.00000
     64      -8.9642      2.00000
     65      -8.8229      2.00000
     66      -8.7390      2.00000
     67      -2.5814      2.00000
     68      -2.4964      2.00000
     69      -2.3400      2.00000
     70      -2.2854      2.00000
     71      -2.0226      2.00000
     72      -1.9765      2.00000
     73      -1.8132      2.00000
     74      -1.7479      2.00000
     75      -1.7113      2.00000
     76      -1.5849      2.00000
     77      -1.4800      2.00000
     78      -1.4750      2.00000
     79      -1.3615      2.00000
     80      -1.2658      2.00000
     81      -1.1892      2.00000
     82      -1.1268      2.00000
     83      -1.0669      2.00000
     84      -0.9839      2.00000
     85      -0.9447      2.00000
     86      -0.8532      2.00000
     87      -0.8393      2.00000
     88      -0.7916      2.00000
     89      -0.6805      2.00000
     90      -0.6731      2.00000
     91      -0.5745      2.00000
     92      -0.5211      2.00000
     93      -0.4186      2.00000
     94      -0.3819      2.00000
     95      -0.3183      2.00000
     96      -0.2984      2.00000
     97      -0.2673      2.00000
     98      -0.2010      2.00000
     99      -0.1896      2.00000
    100      -0.1229      2.00000
    101      -0.1024      2.00000
    102      -0.0280      2.00000
    103       0.0524      2.00000
    104       0.0803      2.00000
    105       0.1662      2.00000
    106       0.2081      2.00000
    107       0.2304      2.00000
    108       0.3055      2.00000
    109       0.3447      2.00000
    110       0.3714      2.00000
    111       0.4088      2.00000
    112       0.4539      2.00000
    113       0.5814      2.00000
    114       0.5870      2.00000
    115       0.6683      2.00000
    116       0.7847      2.00000
    117       0.8305      2.00000
    118       1.0104      2.00000
    119       1.2286      2.00000
    120       1.2817      2.00000
    121       2.0720      2.00280
    122       2.5059      1.46514
    123       2.5124      1.41726
    124       2.5524      1.09375
    125       2.5599      1.03040
    126       2.6045      0.66095
    127       2.6154      0.57644
    128       2.6306      0.46550
    129       2.6319      0.45694
    130       2.6398      0.40351
    131       2.6557      0.30369
    132       2.6568      0.29764
    133       2.6583      0.28876
    134       2.6658      0.24705
    135       2.6734      0.20746
    136       2.6802      0.17486
    137       2.6827      0.16339
    138       2.6861      0.14842
    139       2.6875      0.14241
    140       2.6908      0.12841
    141       2.7009      0.08951
    142       2.7048      0.07549
    143       2.7094      0.06023
    144       2.7115      0.05382
    145       2.7208      0.02682
    146       2.7269      0.01134
    147       2.7369     -0.01067
    148       2.7458     -0.02673
    149       2.7463     -0.02761
    150       2.7492     -0.03214
    151       2.7505     -0.03408
    152       2.7571     -0.04295

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6354      2.00000
      2     -32.6111      2.00000
      3     -32.5659      2.00000
      4     -32.5625      2.00000
      5     -32.5175      2.00000
      6     -32.4872      2.00000
      7     -32.4737      2.00000
      8     -32.4681      2.00000
      9     -32.2108      2.00000
     10     -32.1976      2.00000
     11     -32.1273      2.00000
     12     -32.1029      2.00000
     13     -16.1699      2.00000
     14     -16.0926      2.00000
     15     -15.9764      2.00000
     16     -15.9073      2.00000
     17     -15.7831      2.00000
     18     -15.7587      2.00000
     19     -15.7536      2.00000
     20     -15.7091      2.00000
     21     -15.6118      2.00000
     22     -15.6025      2.00000
     23     -15.5868      2.00000
     24     -15.5847      2.00000
     25     -15.5489      2.00000
     26     -15.5064      2.00000
     27     -15.4994      2.00000
     28     -15.4346      2.00000
     29     -15.4219      2.00000
     30     -15.3882      2.00000
     31     -15.3749      2.00000
     32     -15.3695      2.00000
     33     -15.3646      2.00000
     34     -15.3421      2.00000
     35     -15.3226      2.00000
     36     -15.2982      2.00000
     37     -15.2612      2.00000
     38     -15.2516      2.00000
     39     -15.2089      2.00000
     40     -15.1875      2.00000
     41     -15.1728      2.00000
     42     -15.1195      2.00000
     43     -15.1137      2.00000
     44     -15.0657      2.00000
     45     -14.9615      2.00000
     46     -14.9558      2.00000
     47     -14.8793      2.00000
     48     -14.7864      2.00000
     49     -10.5683      2.00000
     50     -10.5159      2.00000
     51     -10.2660      2.00000
     52     -10.2523      2.00000
     53      -9.9166      2.00000
     54      -9.8254      2.00000
     55      -9.7319      2.00000
     56      -9.6942      2.00000
     57      -9.6168      2.00000
     58      -9.4586      2.00000
     59      -9.3580      2.00000
     60      -9.3140      2.00000
     61      -9.1464      2.00000
     62      -9.0685      2.00000
     63      -9.0284      2.00000
     64      -8.9768      2.00000
     65      -8.8732      2.00000
     66      -8.7959      2.00000
     67      -2.6299      2.00000
     68      -2.5341      2.00000
     69      -2.2745      2.00000
     70      -2.2501      2.00000
     71      -2.0125      2.00000
     72      -1.9986      2.00000
     73      -1.8450      2.00000
     74      -1.7996      2.00000
     75      -1.7512      2.00000
     76      -1.5990      2.00000
     77      -1.4746      2.00000
     78      -1.4255      2.00000
     79      -1.3249      2.00000
     80      -1.3113      2.00000
     81      -1.2565      2.00000
     82      -1.2134      2.00000
     83      -1.1078      2.00000
     84      -1.0085      2.00000
     85      -0.9443      2.00000
     86      -0.9014      2.00000
     87      -0.8110      2.00000
     88      -0.7856      2.00000
     89      -0.7538      2.00000
     90      -0.7220      2.00000
     91      -0.6270      2.00000
     92      -0.5394      2.00000
     93      -0.4603      2.00000
     94      -0.4266      2.00000
     95      -0.3357      2.00000
     96      -0.3006      2.00000
     97      -0.2686      2.00000
     98      -0.1514      2.00000
     99      -0.1325      2.00000
    100      -0.0989      2.00000
    101      -0.0228      2.00000
    102       0.0257      2.00000
    103       0.1001      2.00000
    104       0.1426      2.00000
    105       0.1805      2.00000
    106       0.2052      2.00000
    107       0.2263      2.00000
    108       0.2858      2.00000
    109       0.3195      2.00000
    110       0.3623      2.00000
    111       0.4044      2.00000
    112       0.4972      2.00000
    113       0.5866      2.00000
    114       0.6139      2.00000
    115       0.7686      2.00000
    116       0.8314      2.00000
    117       0.9094      2.00000
    118       1.0692      2.00000
    119       1.1821      2.00000
    120       1.2471      2.00000
    121       2.2220      2.03645
    122       2.4776      1.65760
    123       2.4882      1.58947
    124       2.5662      0.97699
    125       2.5778      0.87860
    126       2.6039      0.66571
    127       2.6076      0.63669
    128       2.6320      0.45617
    129       2.6343      0.44023
    130       2.6444      0.37295
    131       2.6457      0.36485
    132       2.6604      0.27677
    133       2.6651      0.25096
    134       2.6712      0.21856
    135       2.6744      0.20263
    136       2.6796      0.17765
    137       2.6815      0.16882
    138       2.6876      0.14170
    139       2.6895      0.13369
    140       2.6976      0.10147
    141       2.6996      0.09398
    142       2.7046      0.07624
    143       2.7065      0.06970
    144       2.7193      0.03102
    145       2.7198      0.02954
    146       2.7283      0.00805
    147       2.7299      0.00422
    148       2.7357     -0.00817
    149       2.7395     -0.01565
    150       2.7489     -0.03166
    151       2.7501     -0.03347
    152       2.7552     -0.04056

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6270      2.00000
      2     -32.6194      2.00000
      3     -32.5659      2.00000
      4     -32.5624      2.00000
      5     -32.5108      2.00000
      6     -32.4920      2.00000
      7     -32.4752      2.00000
      8     -32.4685      2.00000
      9     -32.2109      2.00000
     10     -32.1977      2.00000
     11     -32.1161      2.00000
     12     -32.1142      2.00000
     13     -16.1228      2.00000
     14     -16.1161      2.00000
     15     -15.9504      2.00000
     16     -15.9438      2.00000
     17     -15.7622      2.00000
     18     -15.7608      2.00000
     19     -15.6743      2.00000
     20     -15.6694      2.00000
     21     -15.6377      2.00000
     22     -15.6351      2.00000
     23     -15.5680      2.00000
     24     -15.5642      2.00000
     25     -15.5380      2.00000
     26     -15.5306      2.00000
     27     -15.4926      2.00000
     28     -15.4830      2.00000
     29     -15.4278      2.00000
     30     -15.4227      2.00000
     31     -15.3838      2.00000
     32     -15.3778      2.00000
     33     -15.3485      2.00000
     34     -15.3465      2.00000
     35     -15.3227      2.00000
     36     -15.3134      2.00000
     37     -15.2585      2.00000
     38     -15.2492      2.00000
     39     -15.1767      2.00000
     40     -15.1642      2.00000
     41     -15.1489      2.00000
     42     -15.1463      2.00000
     43     -15.0808      2.00000
     44     -15.0743      2.00000
     45     -15.0162      2.00000
     46     -15.0090      2.00000
     47     -14.8463      2.00000
     48     -14.8455      2.00000
     49     -10.5115      2.00000
     50     -10.5033      2.00000
     51     -10.2540      2.00000
     52     -10.2431      2.00000
     53      -9.8419      2.00000
     54      -9.8289      2.00000
     55      -9.7358      2.00000
     56      -9.7302      2.00000
     57      -9.5631      2.00000
     58      -9.5113      2.00000
     59      -9.3241      2.00000
     60      -9.3119      2.00000
     61      -9.1111      2.00000
     62      -9.1087      2.00000
     63      -9.0082      2.00000
     64      -9.0001      2.00000
     65      -8.8968      2.00000
     66      -8.8846      2.00000
     67      -2.6359      2.00000
     68      -2.6067      2.00000
     69      -2.1799      2.00000
     70      -2.1757      2.00000
     71      -2.0774      2.00000
     72      -2.0727      2.00000
     73      -1.8344      2.00000
     74      -1.8229      2.00000
     75      -1.7094      2.00000
     76      -1.7056      2.00000
     77      -1.4638      2.00000
     78      -1.4559      2.00000
     79      -1.3474      2.00000
     80      -1.3344      2.00000
     81      -1.2767      2.00000
     82      -1.2735      2.00000
     83      -1.0356      2.00000
     84      -1.0236      2.00000
     85      -0.9722      2.00000
     86      -0.9545      2.00000
     87      -0.8770      2.00000
     88      -0.8524      2.00000
     89      -0.7657      2.00000
     90      -0.7599      2.00000
     91      -0.6048      2.00000
     92      -0.5925      2.00000
     93      -0.4572      2.00000
     94      -0.4490      2.00000
     95      -0.2944      2.00000
     96      -0.2843      2.00000
     97      -0.1636      2.00000
     98      -0.1306      2.00000
     99      -0.0843      2.00000
    100      -0.0751      2.00000
    101      -0.0456      2.00000
    102      -0.0423      2.00000
    103       0.0334      2.00000
    104       0.0760      2.00000
    105       0.2081      2.00000
    106       0.2161      2.00000
    107       0.2926      2.00000
    108       0.3025      2.00000
    109       0.3851      2.00000
    110       0.3874      2.00000
    111       0.5319      2.00000
    112       0.5422      2.00000
    113       0.6250      2.00000
    114       0.6347      2.00000
    115       0.7836      2.00000
    116       0.7937      2.00000
    117       1.0056      2.00000
    118       1.0249      2.00000
    119       1.2144      2.00000
    120       1.2176      2.00000
    121       2.4122      1.95604
    122       2.4156      1.94556
    123       2.5243      1.32450
    124       2.5271      1.30176
    125       2.5806      0.85532
    126       2.5825      0.83955
    127       2.6155      0.57558
    128       2.6171      0.56398
    129       2.6371      0.42111
    130       2.6379      0.41553
    131       2.6506      0.33471
    132       2.6524      0.32352
    133       2.6721      0.21440
    134       2.6722      0.21346
    135       2.6779      0.18587
    136       2.6786      0.18251
    137       2.6846      0.15499
    138       2.6854      0.15144
    139       2.6924      0.12204
    140       2.6935      0.11760
    141       2.6998      0.09332
    142       2.7002      0.09188
    143       2.7136      0.04719
    144       2.7146      0.04433
    145       2.7294      0.00551
    146       2.7296      0.00512
    147       2.7365     -0.00984
    148       2.7396     -0.01591
    149       2.7405     -0.01750
    150       2.7409     -0.01821
    151       2.7538     -0.03869
    152       2.7557     -0.04118


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.351 -18.239   0.036  -0.144   0.040  -0.023   0.087  -0.024
-18.239   9.380  -0.018   0.069  -0.019   0.014  -0.053   0.015
  0.036  -0.018  13.373   0.001   0.001  -6.374  -0.002  -0.001
 -0.144   0.069   0.001  13.367   0.002  -0.002  -6.358  -0.004
  0.040  -0.019   0.001   0.002  13.364  -0.001  -0.004  -6.361
 -0.023   0.014  -6.374  -0.002  -0.001  14.250   0.003   0.003
  0.087  -0.053  -0.002  -6.358  -0.004   0.003  14.235   0.003
 -0.024   0.015  -0.001  -0.004  -6.361   0.003   0.003  14.235
  0.002   0.000   0.016  -0.002   0.010  -0.007   0.000  -0.006
  0.002  -0.000  -0.043   0.011  -0.002   0.020  -0.006   0.000
  0.000   0.000  -0.007  -0.055  -0.008   0.004   0.024   0.003
  0.001  -0.000  -0.002   0.013  -0.046   0.000  -0.006   0.020
 -0.004   0.001  -0.013  -0.001   0.011   0.007   0.000  -0.005
 -0.004  -0.000  -0.029   0.003  -0.020   0.014  -0.001   0.012
 -0.003   0.000   0.083  -0.021   0.003  -0.042   0.012  -0.001
  0.002  -0.001   0.013   0.104   0.015  -0.008  -0.052  -0.007
 -0.003   0.001   0.003  -0.024   0.087  -0.001   0.013  -0.044
  0.008  -0.002   0.025   0.002  -0.021  -0.014  -0.001   0.010
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.006  -0.007  -0.001  -0.002  -0.000
  0.002  -0.000   0.001  -0.000   0.006   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.006  -0.007  -0.001  -0.002  -0.000
  0.002  -0.000   0.001  -0.000   0.006   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.981  -0.050   0.002  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.050   0.605  -0.006  -0.150   0.028   0.002   0.028  -0.004  -0.015  -0.006  -0.050   0.081  -0.032  -0.002  -0.004  -0.008
  0.002  -0.006   2.021  -0.003  -0.007  -0.009   0.002   0.004   0.013  -0.079   0.011  -0.035   0.021  -0.001  -0.006   0.002
 -0.010  -0.150  -0.003   2.004   0.003   0.002   0.002  -0.003  -0.033   0.001  -0.088  -0.009  -0.002  -0.004  -0.002  -0.006
  0.003   0.028  -0.007   0.003   2.020   0.004  -0.003  -0.008  -0.002  -0.035  -0.033  -0.084   0.031  -0.002  -0.004  -0.002
 -0.001   0.002  -0.009   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.020  -0.003   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.028   0.002   0.002  -0.003  -0.000   0.004   0.001   0.013  -0.003   0.022   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.008  -0.001   0.001   0.006   0.000   0.013   0.012   0.023  -0.008  -0.000   0.002   0.002
  0.007  -0.015   0.013  -0.033  -0.002  -0.005   0.013   0.000   0.368  -0.023   0.103   0.058   0.028   0.054  -0.004   0.019
  0.003  -0.006  -0.079   0.001  -0.035   0.020  -0.003   0.013  -0.023   0.341  -0.019   0.118   0.053  -0.004   0.051  -0.003
  0.012  -0.050   0.011  -0.088  -0.033  -0.003   0.022   0.012   0.103  -0.019   0.371   0.028   0.046   0.019  -0.003   0.050
 -0.006   0.081  -0.035  -0.009  -0.084   0.013   0.006   0.023   0.058   0.118   0.028   0.353   0.070   0.007   0.020   0.006
  0.001  -0.032   0.021  -0.002   0.031  -0.005   0.001  -0.008   0.028   0.053   0.046   0.070   0.478   0.005   0.011   0.005
  0.002  -0.002  -0.001  -0.004  -0.002  -0.001   0.002  -0.000   0.054  -0.004   0.019   0.007   0.005   0.008  -0.001   0.003
  0.001  -0.004  -0.006  -0.002  -0.004   0.003  -0.001   0.002  -0.004   0.051  -0.003   0.020   0.011  -0.001   0.008  -0.001
  0.001  -0.008   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.003   0.050   0.006   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.005   0.002   0.001   0.003   0.007   0.020   0.006   0.051   0.013   0.001   0.004   0.001
 -0.002  -0.004   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.006   0.013   0.067   0.001   0.002   0.001
 -0.013   0.028  -0.023   0.027  -0.064   0.011  -0.017   0.005  -0.149  -0.018  -0.151  -0.165  -0.281  -0.023  -0.004  -0.021
  0.033  -0.454   0.001  -0.006   0.002   0.012  -0.037  -0.010  -0.353   0.036  -0.168  -0.073   0.034  -0.056   0.009  -0.025
 -0.007   0.144  -0.151  -0.027   0.076   0.021   0.010  -0.040  -0.005  -0.361   0.016  -0.255  -0.234   0.001  -0.062   0.003
 -0.000   0.109   0.021  -0.156  -0.026  -0.007   0.019   0.005   0.175  -0.005  -0.121  -0.013  -0.011   0.026  -0.004  -0.018
  0.018  -0.268   0.079   0.061  -0.130  -0.041  -0.018   0.011  -0.061  -0.264  -0.048  -0.400  -0.272  -0.009  -0.043  -0.007
  0.002  -0.037   0.055  -0.003   0.081  -0.028  -0.001  -0.031   0.026  -0.228  -0.014  -0.260  -0.236   0.004  -0.039  -0.002
 -0.017  -0.007   0.124   0.035  -0.006  -0.031  -0.019  -0.001  -0.147   0.189  -0.130   0.018   0.423  -0.027   0.033  -0.019
  0.013  -0.015   0.041  -0.032   0.072  -0.018   0.018  -0.007   0.210   0.033   0.148   0.195   0.302   0.028   0.006   0.023
 -0.037   0.494   0.001  -0.004  -0.012  -0.014   0.041   0.014   0.394  -0.050   0.185   0.091  -0.032   0.063  -0.011   0.028
  0.008  -0.155   0.181   0.034  -0.092  -0.031  -0.012   0.046   0.038   0.423  -0.045   0.295   0.247   0.001   0.071  -0.005
  0.000  -0.093  -0.023   0.171   0.034   0.008  -0.022  -0.007  -0.217   0.013   0.177  -0.005   0.005  -0.032   0.005   0.025
 -0.020   0.298  -0.091  -0.067   0.145   0.045   0.018  -0.014   0.098   0.285  -0.008   0.473   0.297   0.013   0.047   0.004
 -0.002   0.053  -0.065   0.004  -0.097   0.031   0.001   0.036  -0.016   0.277   0.013   0.304   0.246  -0.003   0.045   0.002
  0.017   0.012  -0.143  -0.041   0.002   0.037   0.020   0.003   0.193  -0.207   0.115   0.004  -0.526   0.032  -0.037   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0426: real time      0.0426
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7597: real time      0.7600
    STRESS:  cpu time      1.0852: real time      1.0854
    FORCOR:  cpu time      0.0206: real time      0.0206
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5588.71773  5525.05902-15575.80235     6.57142     5.93790   207.62305
  Hartree 10378.01992 10309.32965 -8345.25434     3.89851     3.12477   108.63818
  E(xc)   -1031.34887 -1031.65584 -1035.19485     0.01586     0.02413     0.60007
  Local  -20926.13947-20787.05273 18979.47213   -10.40907    -9.09792  -317.80282
  n-local  2084.76762  2086.26053  2096.99950     0.06570    -0.06222    -2.18927
  augment  -548.80530  -546.37488  -544.50027    -0.04566    -0.04616    -0.37607
  Kinetic  3933.96821  3919.89021  3911.22044    -0.29800     0.08437     3.33955
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.10952   -10.83339     0.65090    -0.20123    -0.03512    -0.16729
  in kB      -9.07923   -13.83481     0.83123    -0.25699    -0.04485    -0.21364
  external pressure =       -7.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.536E+02 -.716E+02 0.657E+03   0.514E+02 0.702E+02 -.650E+03   0.177E+01 0.217E+01 -.666E+01   -.808E-03 -.392E-01 -.888E-03
   -.953E+02 -.700E+02 -.644E+03   0.913E+02 0.711E+02 0.638E+03   0.400E+01 -.107E+01 0.615E+01   0.293E-02 -.210E-01 -.845E-02
   0.862E+02 -.422E+02 -.171E+02   -.830E+02 0.448E+02 0.148E+02   -.318E+01 -.251E+01 0.238E+01   -.166E-02 -.265E-01 -.169E-01
   -.525E+02 0.747E+02 0.657E+03   0.504E+02 -.732E+02 -.650E+03   0.169E+01 -.223E+01 -.666E+01   -.370E-02 0.318E-01 -.800E-02
   -.910E+02 0.790E+02 -.644E+03   0.872E+02 -.797E+02 0.638E+03   0.372E+01 0.550E+00 0.617E+01   -.502E-03 0.156E-01 0.675E-02
   0.852E+02 0.444E+02 -.152E+02   -.820E+02 -.470E+02 0.129E+02   -.313E+01 0.241E+01 0.238E+01   0.313E-03 0.304E-01 -.824E-02
   0.160E+02 -.221E+02 0.694E+03   -.154E+02 0.213E+02 -.687E+03   -.574E+00 0.368E+00 -.662E+01   -.358E-02 0.782E-02 -.450E-02
   0.261E+02 0.118E+01 -.620E+03   -.248E+02 -.169E+01 0.613E+03   -.122E+01 0.580E+00 0.705E+01   -.420E-02 0.939E-02 -.177E-01
   0.238E+02 -.339E+01 -.307E+02   -.234E+02 0.370E+01 0.285E+02   -.411E+00 -.224E+00 0.231E+01   -.202E-02 -.250E-01 -.578E-02
   0.158E+02 0.151E+02 0.698E+03   -.151E+02 -.144E+02 -.690E+03   -.604E+00 -.204E+00 -.679E+01   0.113E-02 0.185E-01 -.297E-02
   0.298E+02 -.869E+01 -.619E+03   -.283E+02 0.901E+01 0.613E+03   -.150E+01 -.208E+00 0.694E+01   0.424E-02 0.941E-02 -.197E-01
   0.263E+02 0.433E+01 -.358E+02   -.258E+02 -.457E+01 0.339E+02   -.625E+00 0.259E+00 0.191E+01   -.171E-03 -.152E-02 -.337E-02
   0.301E-01 -.552E+02 0.369E+03   0.307E-01 0.556E+02 -.369E+03   0.601E+00 -.690E+00 -.248E+00   0.304E-02 -.133E-01 -.151E-01
   0.741E+01 -.768E+02 -.361E+03   -.717E+01 0.765E+02 0.360E+03   -.234E+00 0.443E+00 0.298E+00   0.874E-03 -.474E-02 0.119E-01
   0.245E+01 -.184E+02 0.121E+02   -.282E+01 0.181E+02 -.117E+02   0.460E+00 0.325E+00 -.413E+00   -.365E-02 0.116E-01 -.239E-01
   0.314E+01 0.544E+02 0.370E+03   -.296E+01 -.548E+02 -.370E+03   0.441E+00 0.765E+00 -.269E+00   -.151E-02 -.282E-02 -.150E-01
   0.370E+01 0.751E+02 -.360E+03   -.356E+01 -.749E+02 0.359E+03   -.123E+00 -.241E+00 0.427E+00   0.296E-03 0.244E-02 0.136E-01
   0.364E+01 0.125E+02 0.117E+02   -.404E+01 -.122E+02 -.113E+02   0.418E+00 -.227E+00 -.450E+00   0.207E-02 0.475E-02 -.234E-01
   0.501E+02 0.338E+02 0.373E+03   -.511E+02 -.335E+02 -.373E+03   0.148E+01 0.176E+00 -.459E+00   -.182E-02 0.168E-01 -.675E-02
   0.863E+02 0.516E+02 -.376E+03   -.860E+02 -.512E+02 0.376E+03   -.209E+00 -.201E+00 0.126E+00   -.103E-02 0.948E-02 0.200E-02
   -.167E+02 0.347E+02 0.114E+02   0.170E+02 -.347E+02 -.114E+02   -.239E+00 -.100E+00 0.100E+00   -.242E-02 0.150E-01 -.126E-01
   0.500E+02 -.308E+02 0.374E+03   -.510E+02 0.305E+02 -.374E+03   0.148E+01 -.191E+00 -.575E+00   -.118E-02 -.285E-01 0.804E-04
   0.887E+02 -.505E+02 -.377E+03   -.884E+02 0.502E+02 0.377E+03   -.410E+00 0.236E+00 0.237E+00   -.870E-02 -.158E-01 -.862E-02
   -.170E+02 -.297E+02 0.669E+01   0.173E+02 0.298E+02 -.671E+01   -.382E+00 -.205E+00 -.436E-01   -.743E-02 -.598E-02 -.188E-01
   -.589E+02 -.474E+02 -.345E+02   0.581E+02 0.464E+02 0.345E+02   0.891E+00 0.950E+00 -.153E-01   0.452E-02 -.268E-01 -.938E-02
   -.192E+02 -.369E+02 0.321E+03   0.202E+02 0.378E+02 -.320E+03   -.186E+01 -.157E+01 -.170E+01   0.450E-02 -.567E-02 0.518E-02
   -.607E+02 -.773E+02 -.355E+03   0.606E+02 0.763E+02 0.355E+03   -.659E-02 0.905E+00 0.428E-02   0.640E-02 0.435E-02 -.372E-02
   -.578E+02 0.520E+02 -.340E+02   0.570E+02 -.510E+02 0.339E+02   0.803E+00 -.104E+01 0.754E-01   0.257E-02 0.157E-01 0.696E-03
   -.188E+02 0.357E+02 0.322E+03   0.198E+02 -.367E+02 -.321E+03   -.189E+01 0.162E+01 -.174E+01   -.926E-03 0.183E-01 -.162E-02
   -.648E+02 0.725E+02 -.358E+03   0.645E+02 -.717E+02 0.358E+03   0.254E+00 -.840E+00 0.706E-01   0.393E-02 -.307E-04 0.869E-04
 -----------------------------------------------------------------------------------------------
   -.141E+01 0.451E-02 -.375E+01   -.128E-12 -.995E-13 0.114E-12   0.142E+01 -.105E-01 0.397E+01   -.852E-02 0.457E-02 -.195E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.380036      0.733824      0.166658
      1.72898      4.45778      4.28978        -0.014875     -0.006056      0.188783
      5.55388      3.24583      2.27175         0.049480      0.059788      0.077872
      5.59290     10.85131      0.43811        -0.402411     -0.721325      0.148404
      5.46079     10.91376      4.29438        -0.143482     -0.140584      0.074995
      1.83625     12.09937      2.26518         0.080145     -0.200462      0.066289
      0.94817      0.63679      0.43811         0.044542     -0.435384      0.667138
      0.79768      0.54963      4.13654         0.132858      0.077960      0.050240
      6.48356      7.04344      2.28581        -0.031153      0.059207      0.124665
      4.66562     14.69641      0.43811         0.026486      0.493203      0.578465
      4.52325     14.75482      4.13101        -0.004671      0.118738      0.068755
      2.76970      8.28869      2.31235        -0.054542      0.020367      0.058451
      1.06958      7.21918      0.43811         0.664889     -0.292312      0.164662
      1.14994      7.07053      4.17345         0.008452      0.083972     -0.058338
      6.20985      0.47655      2.28992         0.086341      0.032183     -0.035488
      4.78703      8.11402      0.43811         0.618216      0.319476      0.137853
      4.88698      8.27794      4.14901         0.025863     -0.047524      0.005626
      2.49448     14.85302      2.29205         0.016810      0.048952     -0.082425
      2.71433     10.43072      0.43811         0.482825      0.549328     -0.082344
      2.77837     10.84947      4.45726         0.031160      0.171965     -0.014812
      4.67190     12.64213      2.28103         0.053698     -0.146779      0.037875
      6.43178      4.90248      0.43811         0.473375     -0.566358     -0.116673
      6.50332      4.44874      4.47905        -0.062296     -0.114063      0.021855
      0.96880      2.70938      2.30273        -0.043235     -0.045077     -0.085570
      3.54346      5.31949      2.41060         0.089240     -0.003711     -0.047008
      3.75909      2.19525      0.43811        -0.814860     -0.674795     -1.042231
      3.13912      1.75895      5.02325        -0.120705     -0.035674      0.005228
      7.26681     10.04105      2.40626         0.033236     -0.042939     -0.015234
      0.04164     13.13795      0.43811        -0.823217      0.704076     -1.067907
     -0.60320     13.55542      5.05144        -0.022133      0.000004      0.004215
 -----------------------------------------------------------------------------------
    total drift:                                0.000834     -0.001405      0.022648


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.02001655 eV

  energy  without entropy=     -189.60297117  energy(sigma->0) =     -189.88100142
 
 d Force = 0.8659478E-02[-0.381E-02, 0.211E-01]  d Energy = 0.8749522E-02-0.900E-04
 d Force = 0.5172568E+02[ 0.512E+02, 0.523E+02]  d Ewald  = 0.5172300E+02 0.268E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0252: real time      0.0252


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.10952     -0.20124     -0.16729
     -0.20123    -10.83339     -0.03512
     -0.16729     -0.03512      0.65090
  FORCES: max atom, RMS     0.225838    0.110235
  FORCE total and by dimension    0.603784    0.200462
  Stress total and by dimension   12.979630   10.833395


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0154
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1975: real time      0.1975
     LOOP+:  cpu time     79.4934: real time     80.0300


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0208
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.8784: real time      1.8792
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9482: real time      1.9494

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1419019E+00  (-0.2316459E+01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.6867222 magnetization 

 Broyden mixing:
  rms(total) = 0.32413E+00    rms(broyden)= 0.32411E+00
  rms(prec ) = 0.33219E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12280.64828112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.72541914
  PAW double counting   =     19722.62084363   -19389.70551847
  entropy T*S    EENTRO =        -0.43289223
  eigenvalues    EBANDS =     -2260.77012259
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.87811877 eV

  energy without entropy =     -189.44522655  energy(sigma->0) =     -189.73382136


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7957: real time      2.7977
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8669: real time      2.8804

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.6501535E+00  (-0.4237849E+00)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.2977637 magnetization 

 Broyden mixing:
  rms(total) = 0.14876E+01    rms(broyden)= 0.14875E+01
  rms(prec ) = 0.20050E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0848
  0.0848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12280.88017005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.72784045
  PAW double counting   =     19749.17915341   -19416.29804915
  entropy T*S    EENTRO =        -0.41014820
  eigenvalues    EBANDS =     -2261.17933159
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.52827228 eV

  energy without entropy =     -190.11812408  energy(sigma->0) =     -190.39155621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1555: real time      3.1564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2258: real time      3.2378

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.2680080E+00  (-0.5748802E+00)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.3772369 magnetization 

 Broyden mixing:
  rms(total) = 0.85178E+00    rms(broyden)= 0.85144E+00
  rms(prec ) = 0.11385E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1879
  0.3320  0.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12280.56860786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.73503027
  PAW double counting   =     19749.11292812   -19416.27496339
  entropy T*S    EENTRO =        -0.37991795
  eigenvalues    EBANDS =     -2261.21716633
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26026428 eV

  energy without entropy =     -189.88034633  energy(sigma->0) =     -190.13362496


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0537: real time      3.0552
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1240: real time      3.1372

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.6794222E+00  (-0.8462353E+00)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.1600674 magnetization 

 Broyden mixing:
  rms(total) = 0.22978E+01    rms(broyden)= 0.22975E+01
  rms(prec ) = 0.31455E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2365
  0.6275  0.0410  0.0410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12281.72796573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.74872178
  PAW double counting   =     19748.96358487   -19416.25858550
  entropy T*S    EENTRO =        -0.13527409
  eigenvalues    EBANDS =     -2260.86260069
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.93968649 eV

  energy without entropy =     -190.80441240  energy(sigma->0) =     -190.89459513


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0307: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8710: real time      2.8724
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9522: real time      2.9542

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.4443057E-01  (-0.9319780E+00)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.1117902 magnetization 

 Broyden mixing:
  rms(total) = 0.24417E+01    rms(broyden)= 0.24414E+01
  rms(prec ) = 0.32912E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2020
  0.6968  0.0395  0.0395  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12282.97163192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.78004927
  PAW double counting   =     19749.05767471   -19416.61554158
  entropy T*S    EENTRO =        -0.30281417
  eigenvalues    EBANDS =     -2259.17542508
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.89525592 eV

  energy without entropy =     -190.59244174  energy(sigma->0) =     -190.79431786


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0326
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8734: real time      2.8794
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9452: real time      2.9628

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4313129E+00  (-0.5323619E+00)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7290585 magnetization 

 Broyden mixing:
  rms(total) = 0.12730E+01    rms(broyden)= 0.12728E+01
  rms(prec ) = 0.17023E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1747
  0.7187  0.0432  0.0432  0.0441  0.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12283.33239582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.79045281
  PAW double counting   =     19749.17936714   -19416.81421447
  entropy T*S    EENTRO =        -0.30102972
  eigenvalues    EBANDS =     -2258.31855579
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.46394300 eV

  energy without entropy =     -190.16291328  energy(sigma->0) =     -190.36359976


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0310: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9338: real time      2.9346
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0160: real time      3.0172

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.2912910E+00  (-0.2299675E+00)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.8715261 magnetization 

 Broyden mixing:
  rms(total) = 0.75748E+00    rms(broyden)= 0.75723E+00
  rms(prec ) = 0.10106E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1663
  0.7505  0.0737  0.0737  0.0387  0.0387  0.0226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12283.41155877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.79233634
  PAW double counting   =     19748.79827114   -19416.44118586
  entropy T*S    EENTRO =        -0.35717238
  eigenvalues    EBANDS =     -2257.88577536
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.17265202 eV

  energy without entropy =     -189.81547965  energy(sigma->0) =     -190.05359456


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0314: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8687: real time      2.8703
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9495: real time      2.9521

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.4405168E-02  (-0.1494947E+00)
 number of electron     252.0000019 magnetization 
 augmentation part      -29.2017723 magnetization 

 Broyden mixing:
  rms(total) = 0.78770E+00    rms(broyden)= 0.78752E+00
  rms(prec ) = 0.11306E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1505
  0.7498  0.0860  0.0860  0.0399  0.0399  0.0297  0.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12282.77077780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.79184215
  PAW double counting   =     19747.82418413   -19415.48007285
  entropy T*S    EENTRO =        -0.21918658
  eigenvalues    EBANDS =     -2258.64666875
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.16824686 eV

  energy without entropy =     -189.94906027  energy(sigma->0) =     -190.09518466


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0314: real time      0.0319
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8372: real time      2.8380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9190: real time      2.9203

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.6448444E-01  (-0.9475511E-01)
 number of electron     252.0000019 magnetization 
 augmentation part      -29.0036549 magnetization 

 Broyden mixing:
  rms(total) = 0.44219E+00    rms(broyden)= 0.44203E+00
  rms(prec ) = 0.57471E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1567
  0.7058  0.2610  0.1035  0.0544  0.0387  0.0387  0.0222  0.0292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12282.03472018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.78577672
  PAW double counting   =     19746.84227620   -19414.45361568
  entropy T*S    EENTRO =        -0.37071817
  eigenvalues    EBANDS =     -2259.20519417
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10376242 eV

  energy without entropy =     -189.73304425  energy(sigma->0) =     -189.98018970


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8835: real time      2.8847
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9550: real time      2.9651

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.2658995E-01  (-0.6414056E-01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.8214704 magnetization 

 Broyden mixing:
  rms(total) = 0.68847E+00    rms(broyden)= 0.68837E+00
  rms(prec ) = 0.93039E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1509
  0.6903  0.3241  0.1163  0.0514  0.0514  0.0379  0.0379  0.0224  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12280.18645747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.75939436
  PAW double counting   =     19743.06315920   -19410.50956389
  entropy T*S    EENTRO =        -0.36761983
  eigenvalues    EBANDS =     -2261.22169760
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.13035236 eV

  energy without entropy =     -189.76273254  energy(sigma->0) =     -190.00781242


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9132: real time      2.9143
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9827: real time      2.9961

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.7322670E-01  (-0.5501854E-01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.8005276 magnetization 

 Broyden mixing:
  rms(total) = 0.30204E+00    rms(broyden)= 0.30185E+00
  rms(prec ) = 0.40423E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1424
  0.6720  0.2531  0.1953  0.0678  0.0678  0.0388  0.0388  0.0410  0.0223  0.0270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12279.68237983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.75134142
  PAW double counting   =     19741.44344910   -19408.83417546
  entropy T*S    EENTRO =        -0.40074049
  eigenvalues    EBANDS =     -2261.66705326
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05712566 eV

  energy without entropy =     -189.65638517  energy(sigma->0) =     -189.92354550


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8043: real time      2.8054
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8745: real time      2.8862

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.3447841E-02  (-0.1742955E-01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7809971 magnetization 

 Broyden mixing:
  rms(total) = 0.28971E+00    rms(broyden)= 0.28967E+00
  rms(prec ) = 0.37663E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1895
  0.5893  0.5893  0.5384  0.0935  0.0554  0.0384  0.0384  0.0459  0.0459  0.0223
  0.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12279.54060411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.74807495
  PAW double counting   =     19740.76508543   -19408.13853615
  entropy T*S    EENTRO =        -0.41172720
  eigenvalues    EBANDS =     -2261.81529928
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.06057350 eV

  energy without entropy =     -189.64884631  energy(sigma->0) =     -189.92333110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0305: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0121: real time      3.0340
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0921: real time      3.1146

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.1713993E-02  (-0.1483407E-01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7115153 magnetization 

 Broyden mixing:
  rms(total) = 0.29738E+00    rms(broyden)= 0.29733E+00
  rms(prec ) = 0.39206E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1872
  0.6610  0.6610  0.5103  0.0919  0.0601  0.0384  0.0384  0.0479  0.0479  0.0223
  0.0271  0.0394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12278.99162169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.73671525
  PAW double counting   =     19737.32576127   -19404.61107456
  entropy T*S    EENTRO =        -0.41882331
  eigenvalues    EBANDS =     -2262.43224933
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05885951 eV

  energy without entropy =     -189.64003620  energy(sigma->0) =     -189.91925174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0327
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.8715: real time      2.8758
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9425: real time      2.9584

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.1283818E-01  (-0.8096059E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7071942 magnetization 

 Broyden mixing:
  rms(total) = 0.14088E+00    rms(broyden)= 0.14082E+00
  rms(prec ) = 0.18609E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2183
  0.7821  0.7821  0.4277  0.4277  0.0968  0.0385  0.0385  0.0223  0.0271  0.0524
  0.0524  0.0450  0.0450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12279.10311382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.73371469
  PAW double counting   =     19736.39013679   -19403.65436914
  entropy T*S    EENTRO =        -0.42574155
  eigenvalues    EBANDS =     -2262.31908115
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04602132 eV

  energy without entropy =     -189.62027977  energy(sigma->0) =     -189.90410747


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9663: real time      2.9766
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0362: real time      3.0568

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.4854351E-02  (-0.6497920E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.6840654 magnetization 

 Broyden mixing:
  rms(total) = 0.20826E+00    rms(broyden)= 0.20824E+00
  rms(prec ) = 0.27200E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2293
  0.8972  0.8972  0.4730  0.4730  0.0969  0.0385  0.0385  0.0223  0.0271  0.0561
  0.0561  0.0466  0.0466  0.0410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12279.00495467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.73234624
  PAW double counting   =     19734.72602380   -19401.97018361
  entropy T*S    EENTRO =        -0.42815262
  eigenvalues    EBANDS =     -2262.43838767
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05087567 eV

  energy without entropy =     -189.62272305  energy(sigma->0) =     -189.90815813


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0332
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1271: real time      3.1334
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.1991: real time      3.2174

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.6754787E-02  (-0.5004398E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.6835660 magnetization 

 Broyden mixing:
  rms(total) = 0.10959E+00    rms(broyden)= 0.10955E+00
  rms(prec ) = 0.14273E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2339
  0.9445  0.9445  0.4631  0.4631  0.2201  0.0967  0.0385  0.0385  0.0223  0.0271
  0.0560  0.0560  0.0474  0.0474  0.0428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12278.97225553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.73102084
  PAW double counting   =     19733.31583855   -19400.54235986
  entropy T*S    EENTRO =        -0.43014510
  eigenvalues    EBANDS =     -2262.47865265
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04412089 eV

  energy without entropy =     -189.61397579  energy(sigma->0) =     -189.90073919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9563: real time      2.9585
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0279: real time      3.0415

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.1799631E-02  (-0.2597582E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.6889082 magnetization 

 Broyden mixing:
  rms(total) = 0.12615E+00    rms(broyden)= 0.12613E+00
  rms(prec ) = 0.16426E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2977
  1.2893  1.2893  0.6150  0.6150  0.4290  0.0968  0.0385  0.0385  0.0223  0.0271
  0.0601  0.0533  0.0533  0.0469  0.0469  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12278.96508645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.73153059
  PAW double counting   =     19732.73399757   -19399.95847886
  entropy T*S    EENTRO =        -0.42800711
  eigenvalues    EBANDS =     -2262.49230912
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04592052 eV

  energy without entropy =     -189.61791341  energy(sigma->0) =     -189.90325148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0304: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9246: real time      2.9353
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0061: real time      3.0172

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.2081973E-02  (-0.2409280E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.6895913 magnetization 

 Broyden mixing:
  rms(total) = 0.93738E-01    rms(broyden)= 0.93714E-01
  rms(prec ) = 0.12166E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3651
  1.6656  1.6656  0.6950  0.6950  0.4798  0.4798  0.0968  0.0385  0.0385  0.0223
  0.0271  0.0611  0.0532  0.0532  0.0466  0.0466  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12278.95610804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.73279243
  PAW double counting   =     19729.23965386   -19396.44535987
  entropy T*S    EENTRO =        -0.42899718
  eigenvalues    EBANDS =     -2262.51825261
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04383855 eV

  energy without entropy =     -189.61484136  energy(sigma->0) =     -189.90083948


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0301
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6803: real time      2.7351
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7512: real time      2.8162

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.5809925E-03  (-0.1330730E-02)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.6832646 magnetization 

 Broyden mixing:
  rms(total) = 0.10401E+00    rms(broyden)= 0.10400E+00
  rms(prec ) = 0.13896E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4285
  2.0161  2.0161  0.7922  0.7922  0.5668  0.5668  0.4376  0.0968  0.0385  0.0385
  0.0223  0.0271  0.0611  0.0532  0.0532  0.0466  0.0466  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12278.89433366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.73271207
  PAW double counting   =     19725.49069774   -19392.67067762
  entropy T*S    EENTRO =        -0.42973440
  eigenvalues    EBANDS =     -2262.60551652
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04441954 eV

  energy without entropy =     -189.61468514  energy(sigma->0) =     -189.90117474


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7582: real time      2.7604
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8278: real time      2.8413

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.2560471E-03  (-0.5104613E-03)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.6916909 magnetization 

 Broyden mixing:
  rms(total) = 0.93289E-01    rms(broyden)= 0.93284E-01
  rms(prec ) = 0.12539E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4886
  2.6288  1.9662  0.9390  0.9390  0.6556  0.6556  0.4867  0.4867  0.0968  0.0385
  0.0385  0.0223  0.0271  0.0611  0.0532  0.0532  0.0466  0.0466  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12278.95108291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.73421973
  PAW double counting   =     19721.61457698   -19388.77624923
  entropy T*S    EENTRO =        -0.42894348
  eigenvalues    EBANDS =     -2262.56911745
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04416349 eV

  energy without entropy =     -189.61522001  energy(sigma->0) =     -189.90118233


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6711: real time      2.6731
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7422: real time      2.7563

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.9071353E-03  (-0.4452337E-03)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7093649 magnetization 

 Broyden mixing:
  rms(total) = 0.68846E-01    rms(broyden)= 0.68841E-01
  rms(prec ) = 0.92137E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5519
  3.9662  1.4277  1.0976  1.0976  0.6897  0.6897  0.5373  0.5373  0.4697  0.0968
  0.0385  0.0385  0.0223  0.0271  0.0611  0.0532  0.0532  0.0466  0.0466  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12279.08963030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.73822628
  PAW double counting   =     19717.98676214   -19385.14975060
  entropy T*S    EENTRO =        -0.42560677
  eigenvalues    EBANDS =     -2262.43568995
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04325636 eV

  energy without entropy =     -189.61764958  energy(sigma->0) =     -189.90138743


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5058: real time      2.5074
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0448
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.5769: real time      2.5902

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.4464103E-03  (-0.1416851E-03)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7111065 magnetization 

 Broyden mixing:
  rms(total) = 0.43118E-01    rms(broyden)= 0.43116E-01
  rms(prec ) = 0.57435E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5820
  4.0928  1.3783  1.2671  1.2671  0.7632  0.7632  0.5942  0.5942  0.4881  0.4881
  0.0968  0.0385  0.0385  0.0223  0.0271  0.0611  0.0532  0.0532  0.0466  0.0466
  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12279.14118305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.73994304
  PAW double counting   =     19715.01707868   -19382.17491046
  entropy T*S    EENTRO =        -0.42587845
  eigenvalues    EBANDS =     -2262.39029256
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04280994 eV

  energy without entropy =     -189.61693150  energy(sigma->0) =     -189.90085046


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0335
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.1291: real time      2.1314
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0438
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.1993: real time      2.2150

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.9215904E-04  (-0.7159180E-04)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7116674 magnetization 

 Broyden mixing:
  rms(total) = 0.32259E-01    rms(broyden)= 0.32257E-01
  rms(prec ) = 0.43489E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6279
  4.3725  1.6205  1.6205  1.1194  0.8613  0.8613  0.6414  0.6414  0.5344  0.5344
  0.4824  0.0968  0.0385  0.0385  0.0223  0.0271  0.0611  0.0532  0.0532  0.0466
  0.0466  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12279.15987150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.74047369
  PAW double counting   =     19714.28467736   -19381.44687631
  entropy T*S    EENTRO =        -0.42578633
  eigenvalues    EBANDS =     -2262.36776755
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04271779 eV

  energy without entropy =     -189.61693146  energy(sigma->0) =     -189.90078901


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0295: real time      0.0299
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8449: real time      1.8455
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9256: real time      1.9267

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1070788E-03  (-0.4214570E-04)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7140425 magnetization 

 Broyden mixing:
  rms(total) = 0.17168E-01    rms(broyden)= 0.17165E-01
  rms(prec ) = 0.22564E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6679
  4.4886  1.9522  1.9522  1.0658  0.9324  0.9324  0.6735  0.6735  0.5944  0.5944
  0.4885  0.4885  0.0968  0.0385  0.0385  0.0223  0.0271  0.0611  0.0532  0.0532
  0.0466  0.0466  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12279.19262524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.74128476
  PAW double counting   =     19713.63431097   -19380.80613564
  entropy T*S    EENTRO =        -0.42605001
  eigenvalues    EBANDS =     -2262.32582840
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04261071 eV

  energy without entropy =     -189.61656070  energy(sigma->0) =     -189.90059404


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0317
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6236: real time      1.6246
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0436
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6934: real time      1.7062

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1019094E-04  (-0.1209156E-04)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7145542 magnetization 

 Broyden mixing:
  rms(total) = 0.13489E-01    rms(broyden)= 0.13489E-01
  rms(prec ) = 0.17865E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  4.5158  2.2801  2.2801  1.0326  1.0326  1.0965  0.7313  0.7313  0.6358  0.6358
  0.5213  0.5213  0.4942  0.0968  0.0385  0.0385  0.0223  0.0271  0.0611  0.0532
  0.0532  0.0466  0.0466  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12279.21061317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.74149832
  PAW double counting   =     19713.20634796   -19380.38656182
  entropy T*S    EENTRO =        -0.42635035
  eigenvalues    EBANDS =     -2262.29935432
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04260052 eV

  energy without entropy =     -189.61625017  energy(sigma->0) =     -189.90048373


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6212: real time      1.6225
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6933: real time      1.7061

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1622726E-04  (-0.5162507E-05)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7169300 magnetization 

 Broyden mixing:
  rms(total) = 0.95385E-02    rms(broyden)= 0.95381E-02
  rms(prec ) = 0.12747E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7560
  4.5874  2.6798  2.6798  1.1334  1.1334  1.0823  0.8037  0.8037  0.6557  0.6557
  0.5903  0.5903  0.4901  0.4901  0.0968  0.0385  0.0385  0.0223  0.0271  0.0611
  0.0532  0.0532  0.0466  0.0466  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12279.21742566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.74145964
  PAW double counting   =     19713.03687147   -19380.22408773
  entropy T*S    EENTRO =        -0.42604771
  eigenvalues    EBANDS =     -2262.28578715
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04258429 eV

  energy without entropy =     -189.61653658  energy(sigma->0) =     -189.90056839


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0321
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6244: real time      1.6258
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6500: real time      1.6633

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.9721938E-05  (-0.2698723E-05)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.7169300 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4523.84045835
  -Hartree energ DENC   =    -12279.20860103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.74110067
  PAW double counting   =     19712.96909883   -19380.16037333
  entropy T*S    EENTRO =        -0.42590007
  eigenvalues    EBANDS =     -2262.29033249
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.04257457 eV

  energy without entropy =     -189.61667450  energy(sigma->0) =     -189.90060788


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8855       2 -81.8849       3 -81.8206       4 -81.8852       5 -81.8852
       6 -81.8122       7 -81.7874       8 -81.8085       9 -81.8866      10 -81.7852
      11 -81.8034      12 -81.8892      13 -88.3777      14 -88.4491      15 -89.8318
      16 -88.3801      17 -88.4225      18 -89.8346      19 -88.5220      20 -88.5312
      21 -89.5848      22 -88.5315      23 -88.5325      24 -89.5606      25 -89.0938
      26 -88.9724      27 -88.8536      28 -89.0907      29 -88.9703      30 -88.8841
 
 
 
 E-fermi :   2.5635     XC(G=0):  -6.7684     alpha+bet : -7.7536

 Fermi energy:         2.5634901968

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6426      2.00000
      2     -32.6095      2.00000
      3     -32.5680      2.00000
      4     -32.5654      2.00000
      5     -32.5259      2.00000
      6     -32.4893      2.00000
      7     -32.4797      2.00000
      8     -32.4751      2.00000
      9     -32.2122      2.00000
     10     -32.1980      2.00000
     11     -32.1402      2.00000
     12     -32.1053      2.00000
     13     -16.1860      2.00000
     14     -16.1063      2.00000
     15     -15.9676      2.00000
     16     -15.8857      2.00000
     17     -15.8081      2.00000
     18     -15.7774      2.00000
     19     -15.7594      2.00000
     20     -15.7512      2.00000
     21     -15.6490      2.00000
     22     -15.6192      2.00000
     23     -15.6005      2.00000
     24     -15.5444      2.00000
     25     -15.5056      2.00000
     26     -15.5013      2.00000
     27     -15.4903      2.00000
     28     -15.4723      2.00000
     29     -15.4410      2.00000
     30     -15.3896      2.00000
     31     -15.3737      2.00000
     32     -15.3599      2.00000
     33     -15.3548      2.00000
     34     -15.3280      2.00000
     35     -15.3232      2.00000
     36     -15.3033      2.00000
     37     -15.2850      2.00000
     38     -15.2451      2.00000
     39     -15.2200      2.00000
     40     -15.2143      2.00000
     41     -15.1986      2.00000
     42     -15.1106      2.00000
     43     -15.1063      2.00000
     44     -15.0816      2.00000
     45     -14.9368      2.00000
     46     -14.9282      2.00000
     47     -14.8931      2.00000
     48     -14.7498      2.00000
     49     -10.6385      2.00000
     50     -10.5220      2.00000
     51     -10.2759      2.00000
     52     -10.2636      2.00000
     53      -9.9412      2.00000
     54      -9.8086      2.00000
     55      -9.7416      2.00000
     56      -9.6708      2.00000
     57      -9.6644      2.00000
     58      -9.4513      2.00000
     59      -9.4411      2.00000
     60      -9.3085      2.00000
     61      -9.0992      2.00000
     62      -9.0906      2.00000
     63      -9.0390      2.00000
     64      -8.9856      2.00000
     65      -8.8248      2.00000
     66      -8.7365      2.00000
     67      -2.5687      2.00000
     68      -2.4940      2.00000
     69      -2.3389      2.00000
     70      -2.2799      2.00000
     71      -1.9992      2.00000
     72      -1.9935      2.00000
     73      -1.7859      2.00000
     74      -1.7408      2.00000
     75      -1.7071      2.00000
     76      -1.6847      2.00000
     77      -1.5220      2.00000
     78      -1.4493      2.00000
     79      -1.2514      2.00000
     80      -1.2455      2.00000
     81      -1.2237      2.00000
     82      -1.1230      2.00000
     83      -1.0430      2.00000
     84      -0.9879      2.00000
     85      -0.9446      2.00000
     86      -0.8768      2.00000
     87      -0.7774      2.00000
     88      -0.7058      2.00000
     89      -0.6862      2.00000
     90      -0.6227      2.00000
     91      -0.5935      2.00000
     92      -0.5751      2.00000
     93      -0.4995      2.00000
     94      -0.4379      2.00000
     95      -0.3641      2.00000
     96      -0.2985      2.00000
     97      -0.2599      2.00000
     98      -0.2279      2.00000
     99      -0.1851      2.00000
    100      -0.1256      2.00000
    101      -0.0772      2.00000
    102      -0.0367      2.00000
    103       0.0433      2.00000
    104       0.0546      2.00000
    105       0.1696      2.00000
    106       0.1959      2.00000
    107       0.2157      2.00000
    108       0.2317      2.00000
    109       0.3742      2.00000
    110       0.3804      2.00000
    111       0.4514      2.00000
    112       0.4909      2.00000
    113       0.5508      2.00000
    114       0.5602      2.00000
    115       0.6239      2.00000
    116       0.7785      2.00000
    117       0.8566      2.00000
    118       0.9712      2.00000
    119       1.2173      2.00000
    120       1.3110      2.00000
    121       2.0691      2.00262
    122       2.5028      1.48830
    123       2.5184      1.37087
    124       2.5563      1.06073
    125       2.5621      1.01186
    126       2.6100      0.61825
    127       2.6127      0.59744
    128       2.6218      0.52869
    129       2.6311      0.46252
    130       2.6406      0.39840
    131       2.6494      0.34182
    132       2.6584      0.28838
    133       2.6614      0.27142
    134       2.6649      0.25209
    135       2.6723      0.21311
    136       2.6784      0.18337
    137       2.6837      0.15915
    138       2.6851      0.15298
    139       2.6925      0.12142
    140       2.6956      0.10935
    141       2.7025      0.08389
    142       2.7047      0.07590
    143       2.7068      0.06913
    144       2.7118      0.05288
    145       2.7242      0.01819
    146       2.7271      0.01104
    147       2.7353     -0.00729
    148       2.7369     -0.01055
    149       2.7427     -0.02150
    150       2.7452     -0.02573
    151       2.7494     -0.03234
    152       2.7529     -0.03745

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6379      2.00000
      2     -32.6143      2.00000
      3     -32.5680      2.00000
      4     -32.5655      2.00000
      5     -32.5206      2.00000
      6     -32.4930      2.00000
      7     -32.4796      2.00000
      8     -32.4771      2.00000
      9     -32.2124      2.00000
     10     -32.1981      2.00000
     11     -32.1351      2.00000
     12     -32.1105      2.00000
     13     -16.1641      2.00000
     14     -16.0896      2.00000
     15     -15.9739      2.00000
     16     -15.9077      2.00000
     17     -15.7877      2.00000
     18     -15.7628      2.00000
     19     -15.7510      2.00000
     20     -15.7176      2.00000
     21     -15.6130      2.00000
     22     -15.6110      2.00000
     23     -15.5913      2.00000
     24     -15.5743      2.00000
     25     -15.5238      2.00000
     26     -15.5052      2.00000
     27     -15.4943      2.00000
     28     -15.4784      2.00000
     29     -15.4429      2.00000
     30     -15.4027      2.00000
     31     -15.3771      2.00000
     32     -15.3625      2.00000
     33     -15.3530      2.00000
     34     -15.3461      2.00000
     35     -15.3308      2.00000
     36     -15.2925      2.00000
     37     -15.2858      2.00000
     38     -15.2515      2.00000
     39     -15.2165      2.00000
     40     -15.1991      2.00000
     41     -15.1846      2.00000
     42     -15.1234      2.00000
     43     -15.1137      2.00000
     44     -15.0711      2.00000
     45     -14.9655      2.00000
     46     -14.9633      2.00000
     47     -14.8841      2.00000
     48     -14.7935      2.00000
     49     -10.5816      2.00000
     50     -10.5062      2.00000
     51     -10.2647      2.00000
     52     -10.2530      2.00000
     53      -9.9113      2.00000
     54      -9.8145      2.00000
     55      -9.7355      2.00000
     56      -9.6917      2.00000
     57      -9.6411      2.00000
     58      -9.4505      2.00000
     59      -9.4019      2.00000
     60      -9.2995      2.00000
     61      -9.1389      2.00000
     62      -9.0802      2.00000
     63      -9.0292      2.00000
     64      -8.9958      2.00000
     65      -8.8734      2.00000
     66      -8.7946      2.00000
     67      -2.6181      2.00000
     68      -2.5240      2.00000
     69      -2.2835      2.00000
     70      -2.2420      2.00000
     71      -2.0218      2.00000
     72      -1.9844      2.00000
     73      -1.8165      2.00000
     74      -1.7913      2.00000
     75      -1.7516      2.00000
     76      -1.6368      2.00000
     77      -1.5024      2.00000
     78      -1.4579      2.00000
     79      -1.3080      2.00000
     80      -1.3022      2.00000
     81      -1.2232      2.00000
     82      -1.2086      2.00000
     83      -1.1160      2.00000
     84      -0.9994      2.00000
     85      -0.9174      2.00000
     86      -0.8455      2.00000
     87      -0.8083      2.00000
     88      -0.7707      2.00000
     89      -0.7465      2.00000
     90      -0.6830      2.00000
     91      -0.5723      2.00000
     92      -0.5524      2.00000
     93      -0.5112      2.00000
     94      -0.4996      2.00000
     95      -0.3905      2.00000
     96      -0.3636      2.00000
     97      -0.2337      2.00000
     98      -0.1858      2.00000
     99      -0.1425      2.00000
    100      -0.1004      2.00000
    101      -0.0194      2.00000
    102       0.0066      2.00000
    103       0.0799      2.00000
    104       0.0943      2.00000
    105       0.1732      2.00000
    106       0.1879      2.00000
    107       0.2129      2.00000
    108       0.2986      2.00000
    109       0.3576      2.00000
    110       0.3867      2.00000
    111       0.4154      2.00000
    112       0.4807      2.00000
    113       0.5994      2.00000
    114       0.6111      2.00000
    115       0.7693      2.00000
    116       0.8184      2.00000
    117       0.9039      2.00000
    118       1.0393      2.00000
    119       1.1561      2.00000
    120       1.2557      2.00000
    121       2.2228      2.03681
    122       2.4698      1.70444
    123       2.4997      1.51090
    124       2.5711      0.93533
    125       2.5767      0.88858
    126       2.6073      0.63891
    127       2.6120      0.60271
    128       2.6262      0.49709
    129       2.6332      0.44825
    130       2.6407      0.39738
    131       2.6503      0.33651
    132       2.6563      0.30058
    133       2.6659      0.24663
    134       2.6687      0.23178
    135       2.6713      0.21849
    136       2.6808      0.17202
    137       2.6827      0.16367
    138       2.6846      0.15509
    139       2.6893      0.13460
    140       2.6941      0.11518
    141       2.6976      0.10165
    142       2.7025      0.08357
    143       2.7116      0.05351
    144       2.7180      0.03469
    145       2.7209      0.02679
    146       2.7307      0.00263
    147       2.7313      0.00125
    148       2.7380     -0.01271
    149       2.7406     -0.01757
    150       2.7443     -0.02422
    151       2.7477     -0.02979
    152       2.7501     -0.03340

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6286      2.00000
      2     -32.6235      2.00000
      3     -32.5680      2.00000
      4     -32.5654      2.00000
      5     -32.5118      2.00000
      6     -32.5004      2.00000
      7     -32.4792      2.00000
      8     -32.4787      2.00000
      9     -32.2124      2.00000
     10     -32.1982      2.00000
     11     -32.1240      2.00000
     12     -32.1216      2.00000
     13     -16.1175      2.00000
     14     -16.1106      2.00000
     15     -15.9510      2.00000
     16     -15.9415      2.00000
     17     -15.7635      2.00000
     18     -15.7604      2.00000
     19     -15.6813      2.00000
     20     -15.6754      2.00000
     21     -15.6393      2.00000
     22     -15.6387      2.00000
     23     -15.5651      2.00000
     24     -15.5631      2.00000
     25     -15.5321      2.00000
     26     -15.5283      2.00000
     27     -15.5023      2.00000
     28     -15.4968      2.00000
     29     -15.4255      2.00000
     30     -15.4198      2.00000
     31     -15.3904      2.00000
     32     -15.3869      2.00000
     33     -15.3558      2.00000
     34     -15.3514      2.00000
     35     -15.3306      2.00000
     36     -15.3199      2.00000
     37     -15.2730      2.00000
     38     -15.2665      2.00000
     39     -15.1820      2.00000
     40     -15.1723      2.00000
     41     -15.1458      2.00000
     42     -15.1433      2.00000
     43     -15.0850      2.00000
     44     -15.0797      2.00000
     45     -15.0237      2.00000
     46     -15.0177      2.00000
     47     -14.8547      2.00000
     48     -14.8514      2.00000
     49     -10.5107      2.00000
     50     -10.5050      2.00000
     51     -10.2548      2.00000
     52     -10.2426      2.00000
     53      -9.8401      2.00000
     54      -9.8328      2.00000
     55      -9.7334      2.00000
     56      -9.7330      2.00000
     57      -9.5606      2.00000
     58      -9.5258      2.00000
     59      -9.3266      2.00000
     60      -9.3238      2.00000
     61      -9.1143      2.00000
     62      -9.1100      2.00000
     63      -9.0177      2.00000
     64      -9.0083      2.00000
     65      -8.8947      2.00000
     66      -8.8902      2.00000
     67      -2.6200      2.00000
     68      -2.5982      2.00000
     69      -2.1756      2.00000
     70      -2.1696      2.00000
     71      -2.0817      2.00000
     72      -2.0744      2.00000
     73      -1.8366      2.00000
     74      -1.8220      2.00000
     75      -1.6824      2.00000
     76      -1.6755      2.00000
     77      -1.5165      2.00000
     78      -1.5068      2.00000
     79      -1.3299      2.00000
     80      -1.3258      2.00000
     81      -1.2738      2.00000
     82      -1.2727      2.00000
     83      -1.0729      2.00000
     84      -1.0636      2.00000
     85      -0.9427      2.00000
     86      -0.9340      2.00000
     87      -0.8053      2.00000
     88      -0.7962      2.00000
     89      -0.7431      2.00000
     90      -0.7346      2.00000
     91      -0.6055      2.00000
     92      -0.5813      2.00000
     93      -0.4713      2.00000
     94      -0.4647      2.00000
     95      -0.3275      2.00000
     96      -0.3201      2.00000
     97      -0.1937      2.00000
     98      -0.1906      2.00000
     99      -0.0747      2.00000
    100      -0.0730      2.00000
    101      -0.0600      2.00000
    102      -0.0573      2.00000
    103       0.0316      2.00000
    104       0.0499      2.00000
    105       0.1667      2.00000
    106       0.1784      2.00000
    107       0.2809      2.00000
    108       0.2860      2.00000
    109       0.4067      2.00000
    110       0.4141      2.00000
    111       0.5371      2.00000
    112       0.5569      2.00000
    113       0.6364      2.00000
    114       0.6580      2.00000
    115       0.7771      2.00000
    116       0.7891      2.00000
    117       0.9831      2.00000
    118       1.0010      2.00000
    119       1.2084      2.00000
    120       1.2095      2.00000
    121       2.4105      1.96115
    122       2.4155      1.94615
    123       2.5302      1.27769
    124       2.5323      1.26063
    125       2.5779      0.87812
    126       2.5790      0.86941
    127       2.6235      0.51651
    128       2.6245      0.50955
    129       2.6367      0.42400
    130       2.6377      0.41711
    131       2.6480      0.35067
    132       2.6489      0.34495
    133       2.6666      0.24307
    134       2.6674      0.23862
    135       2.6763      0.19333
    136       2.6766      0.19230
    137       2.6807      0.17272
    138       2.6815      0.16915
    139       2.6926      0.12126
    140       2.6934      0.11805
    141       2.7054      0.07366
    142       2.7058      0.07220
    143       2.7129      0.04959
    144       2.7139      0.04646
    145       2.7298      0.00454
    146       2.7303      0.00342
    147       2.7351     -0.00690
    148       2.7362     -0.00906
    149       2.7418     -0.01975
    150       2.7434     -0.02269
    151       2.7472     -0.02903
    152       2.7493     -0.03228

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6425      2.00000
      2     -32.6096      2.00000
      3     -32.5680      2.00000
      4     -32.5654      2.00000
      5     -32.5258      2.00000
      6     -32.4894      2.00000
      7     -32.4798      2.00000
      8     -32.4750      2.00000
      9     -32.2123      2.00000
     10     -32.1980      2.00000
     11     -32.1401      2.00000
     12     -32.1053      2.00000
     13     -16.1861      2.00000
     14     -16.1060      2.00000
     15     -15.9679      2.00000
     16     -15.8853      2.00000
     17     -15.8065      2.00000
     18     -15.7730      2.00000
     19     -15.7613      2.00000
     20     -15.7421      2.00000
     21     -15.6544      2.00000
     22     -15.6268      2.00000
     23     -15.6016      2.00000
     24     -15.5854      2.00000
     25     -15.4969      2.00000
     26     -15.4951      2.00000
     27     -15.4770      2.00000
     28     -15.4474      2.00000
     29     -15.4213      2.00000
     30     -15.3950      2.00000
     31     -15.3784      2.00000
     32     -15.3714      2.00000
     33     -15.3620      2.00000
     34     -15.3411      2.00000
     35     -15.3288      2.00000
     36     -15.3223      2.00000
     37     -15.2653      2.00000
     38     -15.2590      2.00000
     39     -15.2108      2.00000
     40     -15.1957      2.00000
     41     -15.1835      2.00000
     42     -15.1102      2.00000
     43     -15.1051      2.00000
     44     -15.0881      2.00000
     45     -14.9378      2.00000
     46     -14.9306      2.00000
     47     -14.8988      2.00000
     48     -14.7499      2.00000
     49     -10.6176      2.00000
     50     -10.5389      2.00000
     51     -10.2852      2.00000
     52     -10.2593      2.00000
     53      -9.9568      2.00000
     54      -9.7997      2.00000
     55      -9.7591      2.00000
     56      -9.6593      2.00000
     57      -9.6502      2.00000
     58      -9.4775      2.00000
     59      -9.3709      2.00000
     60      -9.3467      2.00000
     61      -9.1122      2.00000
     62      -9.0809      2.00000
     63      -9.0469      2.00000
     64      -8.9779      2.00000
     65      -8.8238      2.00000
     66      -8.7402      2.00000
     67      -2.5655      2.00000
     68      -2.4974      2.00000
     69      -2.3367      2.00000
     70      -2.2805      2.00000
     71      -2.0166      2.00000
     72      -1.9759      2.00000
     73      -1.8058      2.00000
     74      -1.7503      2.00000
     75      -1.7168      2.00000
     76      -1.5799      2.00000
     77      -1.4770      2.00000
     78      -1.4658      2.00000
     79      -1.3578      2.00000
     80      -1.2667      2.00000
     81      -1.1871      2.00000
     82      -1.1211      2.00000
     83      -1.0650      2.00000
     84      -0.9855      2.00000
     85      -0.9479      2.00000
     86      -0.8578      2.00000
     87      -0.8435      2.00000
     88      -0.7877      2.00000
     89      -0.6850      2.00000
     90      -0.6744      2.00000
     91      -0.5761      2.00000
     92      -0.5196      2.00000
     93      -0.4234      2.00000
     94      -0.3824      2.00000
     95      -0.3228      2.00000
     96      -0.2999      2.00000
     97      -0.2852      2.00000
     98      -0.2083      2.00000
     99      -0.1951      2.00000
    100      -0.1235      2.00000
    101      -0.1098      2.00000
    102      -0.0218      2.00000
    103       0.0475      2.00000
    104       0.0685      2.00000
    105       0.1580      2.00000
    106       0.2017      2.00000
    107       0.2282      2.00000
    108       0.2929      2.00000
    109       0.3422      2.00000
    110       0.3544      2.00000
    111       0.4154      2.00000
    112       0.4494      2.00000
    113       0.5729      2.00000
    114       0.5816      2.00000
    115       0.6364      2.00000
    116       0.7816      2.00000
    117       0.8159      2.00000
    118       0.9900      2.00000
    119       1.2290      2.00000
    120       1.2860      2.00000
    121       2.0777      2.00316
    122       2.5075      1.45370
    123       2.5160      1.38998
    124       2.5548      1.07363
    125       2.5606      1.02482
    126       2.6044      0.66182
    127       2.6167      0.56701
    128       2.6304      0.46764
    129       2.6315      0.45948
    130       2.6388      0.40994
    131       2.6556      0.30466
    132       2.6563      0.30066
    133       2.6580      0.29087
    134       2.6652      0.25067
    135       2.6737      0.20643
    136       2.6798      0.17684
    137       2.6821      0.16606
    138       2.6845      0.15536
    139       2.6866      0.14615
    140       2.6904      0.13007
    141       2.7014      0.08768
    142       2.7056      0.07311
    143       2.7079      0.06533
    144       2.7098      0.05918
    145       2.7204      0.02798
    146       2.7263      0.01293
    147       2.7368     -0.01039
    148       2.7438     -0.02336
    149       2.7448     -0.02502
    150       2.7485     -0.03100
    151       2.7502     -0.03355
    152       2.7567     -0.04247

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6379      2.00000
      2     -32.6143      2.00000
      3     -32.5680      2.00000
      4     -32.5655      2.00000
      5     -32.5206      2.00000
      6     -32.4929      2.00000
      7     -32.4796      2.00000
      8     -32.4770      2.00000
      9     -32.2124      2.00000
     10     -32.1981      2.00000
     11     -32.1351      2.00000
     12     -32.1105      2.00000
     13     -16.1641      2.00000
     14     -16.0891      2.00000
     15     -15.9744      2.00000
     16     -15.9077      2.00000
     17     -15.7856      2.00000
     18     -15.7581      2.00000
     19     -15.7541      2.00000
     20     -15.7103      2.00000
     21     -15.6160      2.00000
     22     -15.6073      2.00000
     23     -15.5902      2.00000
     24     -15.5875      2.00000
     25     -15.5502      2.00000
     26     -15.5119      2.00000
     27     -15.5064      2.00000
     28     -15.4402      2.00000
     29     -15.4236      2.00000
     30     -15.3929      2.00000
     31     -15.3808      2.00000
     32     -15.3731      2.00000
     33     -15.3688      2.00000
     34     -15.3484      2.00000
     35     -15.3292      2.00000
     36     -15.3033      2.00000
     37     -15.2649      2.00000
     38     -15.2568      2.00000
     39     -15.2146      2.00000
     40     -15.1928      2.00000
     41     -15.1795      2.00000
     42     -15.1215      2.00000
     43     -15.1151      2.00000
     44     -15.0737      2.00000
     45     -14.9683      2.00000
     46     -14.9636      2.00000
     47     -14.8878      2.00000
     48     -14.7933      2.00000
     49     -10.5691      2.00000
     50     -10.5163      2.00000
     51     -10.2674      2.00000
     52     -10.2515      2.00000
     53      -9.9171      2.00000
     54      -9.8278      2.00000
     55      -9.7334      2.00000
     56      -9.6948      2.00000
     57      -9.6208      2.00000
     58      -9.4647      2.00000
     59      -9.3636      2.00000
     60      -9.3184      2.00000
     61      -9.1516      2.00000
     62      -9.0703      2.00000
     63      -9.0344      2.00000
     64      -8.9910      2.00000
     65      -8.8730      2.00000
     66      -8.7986      2.00000
     67      -2.6157      2.00000
     68      -2.5311      2.00000
     69      -2.2715      2.00000
     70      -2.2461      2.00000
     71      -2.0117      2.00000
     72      -1.9910      2.00000
     73      -1.8391      2.00000
     74      -1.8013      2.00000
     75      -1.7536      2.00000
     76      -1.5917      2.00000
     77      -1.4724      2.00000
     78      -1.4232      2.00000
     79      -1.3287      2.00000
     80      -1.3103      2.00000
     81      -1.2527      2.00000
     82      -1.2080      2.00000
     83      -1.1078      2.00000
     84      -1.0069      2.00000
     85      -0.9418      2.00000
     86      -0.9047      2.00000
     87      -0.8102      2.00000
     88      -0.7856      2.00000
     89      -0.7571      2.00000
     90      -0.7225      2.00000
     91      -0.6304      2.00000
     92      -0.5483      2.00000
     93      -0.4629      2.00000
     94      -0.4288      2.00000
     95      -0.3385      2.00000
     96      -0.3062      2.00000
     97      -0.2770      2.00000
     98      -0.1494      2.00000
     99      -0.1323      2.00000
    100      -0.1091      2.00000
    101      -0.0307      2.00000
    102       0.0199      2.00000
    103       0.0932      2.00000
    104       0.1325      2.00000
    105       0.1803      2.00000
    106       0.1981      2.00000
    107       0.2227      2.00000
    108       0.2815      2.00000
    109       0.3146      2.00000
    110       0.3474      2.00000
    111       0.3958      2.00000
    112       0.4939      2.00000
    113       0.5657      2.00000
    114       0.6035      2.00000
    115       0.7629      2.00000
    116       0.8257      2.00000
    117       0.8887      2.00000
    118       1.0494      2.00000
    119       1.1852      2.00000
    120       1.2521      2.00000
    121       2.2265      2.03842
    122       2.4806      1.63923
    123       2.4902      1.57635
    124       2.5679      0.96292
    125       2.5785      0.87362
    126       2.6038      0.66644
    127       2.6076      0.63679
    128       2.6318      0.45769
    129       2.6338      0.44389
    130       2.6448      0.37065
    131       2.6455      0.36672
    132       2.6606      0.27573
    133       2.6644      0.25489
    134       2.6714      0.21779
    135       2.6730      0.20964
    136       2.6784      0.18370
    137       2.6809      0.17194
    138       2.6871      0.14393
    139       2.6898      0.13265
    140       2.6975      0.10206
    141       2.6988      0.09713
    142       2.7043      0.07743
    143       2.7056      0.07285
    144       2.7181      0.03446
    145       2.7197      0.03004
    146       2.7278      0.00923
    147       2.7294      0.00557
    148       2.7348     -0.00623
    149       2.7390     -0.01470
    150       2.7479     -0.02999
    151       2.7488     -0.03151
    152       2.7528     -0.03732

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6286      2.00000
      2     -32.6235      2.00000
      3     -32.5679      2.00000
      4     -32.5654      2.00000
      5     -32.5118      2.00000
      6     -32.5004      2.00000
      7     -32.4792      2.00000
      8     -32.4787      2.00000
      9     -32.2124      2.00000
     10     -32.1982      2.00000
     11     -32.1240      2.00000
     12     -32.1216      2.00000
     13     -16.1173      2.00000
     14     -16.1103      2.00000
     15     -15.9515      2.00000
     16     -15.9420      2.00000
     17     -15.7606      2.00000
     18     -15.7574      2.00000
     19     -15.6800      2.00000
     20     -15.6740      2.00000
     21     -15.6388      2.00000
     22     -15.6379      2.00000
     23     -15.5693      2.00000
     24     -15.5674      2.00000
     25     -15.5432      2.00000
     26     -15.5399      2.00000
     27     -15.4948      2.00000
     28     -15.4890      2.00000
     29     -15.4302      2.00000
     30     -15.4257      2.00000
     31     -15.3896      2.00000
     32     -15.3857      2.00000
     33     -15.3556      2.00000
     34     -15.3523      2.00000
     35     -15.3280      2.00000
     36     -15.3169      2.00000
     37     -15.2608      2.00000
     38     -15.2548      2.00000
     39     -15.1809      2.00000
     40     -15.1712      2.00000
     41     -15.1516      2.00000
     42     -15.1491      2.00000
     43     -15.0855      2.00000
     44     -15.0803      2.00000
     45     -15.0246      2.00000
     46     -15.0185      2.00000
     47     -14.8555      2.00000
     48     -14.8522      2.00000
     49     -10.5105      2.00000
     50     -10.5047      2.00000
     51     -10.2548      2.00000
     52     -10.2425      2.00000
     53      -9.8412      2.00000
     54      -9.8345      2.00000
     55      -9.7335      2.00000
     56      -9.7326      2.00000
     57      -9.5606      2.00000
     58      -9.5269      2.00000
     59      -9.3233      2.00000
     60      -9.3197      2.00000
     61      -9.1155      2.00000
     62      -9.1105      2.00000
     63      -9.0181      2.00000
     64      -9.0083      2.00000
     65      -8.8957      2.00000
     66      -8.8914      2.00000
     67      -2.6217      2.00000
     68      -2.6000      2.00000
     69      -2.1811      2.00000
     70      -2.1744      2.00000
     71      -2.0733      2.00000
     72      -2.0666      2.00000
     73      -1.8363      2.00000
     74      -1.8211      2.00000
     75      -1.7035      2.00000
     76      -1.6961      2.00000
     77      -1.4638      2.00000
     78      -1.4555      2.00000
     79      -1.3473      2.00000
     80      -1.3397      2.00000
     81      -1.2707      2.00000
     82      -1.2647      2.00000
     83      -1.0341      2.00000
     84      -1.0232      2.00000
     85      -0.9679      2.00000
     86      -0.9575      2.00000
     87      -0.8752      2.00000
     88      -0.8570      2.00000
     89      -0.7728      2.00000
     90      -0.7652      2.00000
     91      -0.6074      2.00000
     92      -0.5992      2.00000
     93      -0.4587      2.00000
     94      -0.4554      2.00000
     95      -0.2927      2.00000
     96      -0.2856      2.00000
     97      -0.1682      2.00000
     98      -0.1428      2.00000
     99      -0.0802      2.00000
    100      -0.0789      2.00000
    101      -0.0471      2.00000
    102      -0.0427      2.00000
    103       0.0317      2.00000
    104       0.0560      2.00000
    105       0.1975      2.00000
    106       0.2025      2.00000
    107       0.2846      2.00000
    108       0.3001      2.00000
    109       0.3727      2.00000
    110       0.3779      2.00000
    111       0.5294      2.00000
    112       0.5451      2.00000
    113       0.6120      2.00000
    114       0.6266      2.00000
    115       0.7718      2.00000
    116       0.7796      2.00000
    117       0.9901      2.00000
    118       1.0098      2.00000
    119       1.2161      2.00000
    120       1.2178      2.00000
    121       2.4147      1.94853
    122       2.4193      1.93407
    123       2.5257      1.31375
    124       2.5280      1.29524
    125       2.5820      0.84449
    126       2.5827      0.83832
    127       2.6154      0.57667
    128       2.6164      0.56894
    129       2.6370      0.42192
    130       2.6380      0.41526
    131       2.6508      0.33313
    132       2.6521      0.32526
    133       2.6716      0.21698
    134       2.6719      0.21520
    135       2.6772      0.18936
    136       2.6777      0.18696
    137       2.6843      0.15619
    138       2.6847      0.15471
    139       2.6915      0.12583
    140       2.6921      0.12321
    141       2.7003      0.09158
    142       2.7012      0.08844
    143       2.7135      0.04784
    144       2.7141      0.04577
    145       2.7273      0.01040
    146       2.7277      0.00947
    147       2.7361     -0.00884
    148       2.7375     -0.01180
    149       2.7387     -0.01399
    150       2.7397     -0.01601
    151       2.7527     -0.03724
    152       2.7542     -0.03926


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.351 -18.240   0.036  -0.142   0.040  -0.023   0.086  -0.024
-18.240   9.380  -0.018   0.068  -0.019   0.014  -0.053   0.015
  0.036  -0.018  13.374   0.001   0.002  -6.375  -0.002  -0.001
 -0.142   0.068   0.001  13.367   0.002  -0.002  -6.358  -0.004
  0.040  -0.019   0.002   0.002  13.364  -0.001  -0.004  -6.361
 -0.023   0.014  -6.375  -0.002  -0.001  14.251   0.003   0.003
  0.086  -0.053  -0.002  -6.358  -0.004   0.003  14.235   0.003
 -0.024   0.015  -0.001  -0.004  -6.361   0.003   0.003  14.235
  0.002   0.000   0.015  -0.002   0.010  -0.007   0.000  -0.006
  0.002  -0.000  -0.043   0.011  -0.002   0.019  -0.006   0.000
 -0.000   0.000  -0.007  -0.054  -0.008   0.004   0.024   0.003
  0.001  -0.000  -0.002   0.013  -0.045   0.000  -0.006   0.020
 -0.004   0.001  -0.013  -0.001   0.011   0.007   0.000  -0.005
 -0.004  -0.000  -0.029   0.003  -0.020   0.014  -0.001   0.012
 -0.003   0.000   0.082  -0.021   0.003  -0.042   0.012  -0.001
  0.002  -0.001   0.013   0.103   0.015  -0.008  -0.051  -0.007
 -0.003   0.001   0.003  -0.024   0.086  -0.001   0.012  -0.043
  0.008  -0.002   0.024   0.002  -0.021  -0.014  -0.001   0.010
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.003  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.006  -0.007  -0.001  -0.002  -0.000
  0.002  -0.000   0.001  -0.000   0.006   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010   0.000   0.003   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.001   0.001   0.003   0.006  -0.007  -0.001  -0.002  -0.000
  0.002  -0.000   0.001  -0.000   0.006   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.981  -0.050   0.002  -0.010   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.050   0.604  -0.006  -0.149   0.028   0.002   0.027  -0.004  -0.015  -0.006  -0.051   0.081  -0.032  -0.002  -0.004  -0.008
  0.002  -0.006   2.021  -0.003  -0.007  -0.009   0.002   0.004   0.013  -0.079   0.012  -0.035   0.021  -0.001  -0.006   0.002
 -0.010  -0.149  -0.003   2.004   0.003   0.002   0.002  -0.003  -0.033   0.001  -0.088  -0.009  -0.002  -0.004  -0.002  -0.006
  0.003   0.028  -0.007   0.003   2.020   0.004  -0.003  -0.008  -0.002  -0.035  -0.033  -0.084   0.031  -0.002  -0.004  -0.002
 -0.001   0.002  -0.009   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.020  -0.003   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.027   0.002   0.002  -0.003  -0.000   0.004   0.001   0.013  -0.003   0.022   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.008  -0.001   0.001   0.006   0.000   0.013   0.012   0.023  -0.008  -0.000   0.002   0.002
  0.007  -0.015   0.013  -0.033  -0.002  -0.005   0.013   0.000   0.367  -0.023   0.104   0.058   0.028   0.054  -0.004   0.019
  0.003  -0.006  -0.079   0.001  -0.035   0.020  -0.003   0.013  -0.023   0.341  -0.019   0.118   0.053  -0.004   0.051  -0.003
  0.012  -0.051   0.012  -0.088  -0.033  -0.003   0.022   0.012   0.104  -0.019   0.368   0.029   0.046   0.019  -0.003   0.049
 -0.006   0.081  -0.035  -0.009  -0.084   0.013   0.006   0.023   0.058   0.118   0.029   0.353   0.070   0.007   0.020   0.006
  0.001  -0.032   0.021  -0.002   0.031  -0.005   0.001  -0.008   0.028   0.053   0.046   0.070   0.479   0.005   0.011   0.005
  0.002  -0.002  -0.001  -0.004  -0.002  -0.001   0.002  -0.000   0.054  -0.004   0.019   0.007   0.005   0.008  -0.001   0.003
  0.001  -0.004  -0.006  -0.002  -0.004   0.003  -0.001   0.002  -0.004   0.051  -0.003   0.020   0.011  -0.001   0.008  -0.001
  0.001  -0.008   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.003   0.049   0.006   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.007   0.020   0.006   0.051   0.013   0.001   0.004   0.001
 -0.002  -0.004   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.013   0.028  -0.023   0.027  -0.064   0.011  -0.017   0.005  -0.149  -0.016  -0.152  -0.164  -0.280  -0.023  -0.004  -0.022
  0.033  -0.452   0.001  -0.007   0.002   0.012  -0.036  -0.010  -0.351   0.036  -0.166  -0.073   0.034  -0.055   0.009  -0.025
 -0.007   0.145  -0.151  -0.027   0.076   0.021   0.010  -0.040  -0.003  -0.362   0.015  -0.254  -0.236   0.001  -0.062   0.003
 -0.000   0.109   0.021  -0.156  -0.027  -0.008   0.019   0.005   0.175  -0.005  -0.121  -0.013  -0.011   0.026  -0.004  -0.018
  0.018  -0.269   0.079   0.062  -0.130  -0.041  -0.018   0.011  -0.062  -0.264  -0.049  -0.401  -0.273  -0.009  -0.043  -0.007
  0.002  -0.036   0.055  -0.003   0.081  -0.028  -0.001  -0.031   0.026  -0.229  -0.014  -0.261  -0.237   0.004  -0.039  -0.002
 -0.017  -0.008   0.124   0.035  -0.005  -0.031  -0.019  -0.001  -0.147   0.188  -0.131   0.016   0.423  -0.027   0.033  -0.019
  0.013  -0.016   0.042  -0.032   0.072  -0.018   0.018  -0.007   0.209   0.031   0.150   0.193   0.302   0.028   0.006   0.023
 -0.037   0.492   0.001  -0.003  -0.012  -0.014   0.041   0.014   0.391  -0.051   0.184   0.090  -0.031   0.063  -0.011   0.027
  0.008  -0.155   0.181   0.034  -0.092  -0.031  -0.012   0.046   0.037   0.423  -0.044   0.294   0.248   0.001   0.071  -0.005
  0.000  -0.094  -0.023   0.171   0.035   0.008  -0.022  -0.008  -0.215   0.014   0.174  -0.005   0.005  -0.032   0.005   0.025
 -0.020   0.300  -0.091  -0.067   0.145   0.045   0.018  -0.014   0.098   0.285  -0.006   0.473   0.298   0.013   0.047   0.004
 -0.002   0.052  -0.065   0.004  -0.097   0.031   0.001   0.036  -0.017   0.278   0.014   0.306   0.247  -0.003   0.046   0.002
  0.017   0.012  -0.143  -0.041   0.002   0.037   0.020   0.003   0.193  -0.206   0.117   0.005  -0.526   0.032  -0.036   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0434: real time      0.0434
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7619: real time      0.7620
    STRESS:  cpu time      1.0852: real time      1.0902
    FORCOR:  cpu time      0.0201: real time      0.0201
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5513.46807  5424.24683-15461.60140     2.41958     6.16598   222.36106
  Hartree 10304.75121 10221.17165 -8246.67711     1.77562     3.61428   115.62912
  E(xc)   -1031.27839 -1031.66252 -1035.09579     0.00711     0.02134     0.64781
  Local  -20777.44456-20597.32759 18766.96585    -4.14368    -9.87217  -339.56271
  n-local  2084.54724  2086.40727  2096.76161     0.09810    -0.07643    -2.42303
  augment  -548.48314  -545.91820  -544.18735    -0.04672    -0.03628    -0.41402
  Kinetic  3933.82549  3918.16742  3910.57287    -0.41520     0.10847     3.83939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.90343   -11.20449     0.44933    -0.30519    -0.07481     0.07761
  in kB      -8.81604   -14.30872     0.57381    -0.38975    -0.09554     0.09911
  external pressure =       -7.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.531E+02 -.732E+02 0.654E+03   0.510E+02 0.718E+02 -.647E+03   0.176E+01 0.217E+01 -.655E+01   -.104E-01 0.125E-01 0.122E-01
   -.963E+02 -.762E+02 -.641E+03   0.923E+02 0.771E+02 0.635E+03   0.408E+01 -.932E+00 0.603E+01   -.567E-02 0.578E-01 -.254E-01
   0.867E+02 -.441E+02 -.153E+02   -.835E+02 0.466E+02 0.130E+02   -.313E+01 -.251E+01 0.241E+01   0.463E-02 0.400E-01 -.391E-01
   -.529E+02 0.757E+02 0.655E+03   0.508E+02 -.742E+02 -.649E+03   0.169E+01 -.222E+01 -.660E+01   -.340E-02 -.207E-01 -.240E-01
   -.936E+02 0.863E+02 -.640E+03   0.897E+02 -.867E+02 0.634E+03   0.379E+01 0.287E+00 0.612E+01   -.143E-02 -.637E-01 -.502E-01
   0.883E+02 0.434E+02 -.134E+02   -.850E+02 -.460E+02 0.112E+02   -.322E+01 0.256E+01 0.230E+01   -.451E-03 -.414E-01 -.806E-01
   0.164E+02 -.217E+02 0.692E+03   -.157E+02 0.209E+02 -.684E+03   -.619E+00 0.402E+00 -.656E+01   -.119E-01 -.823E-04 -.469E-01
   0.301E+02 0.609E+01 -.613E+03   -.286E+02 -.652E+01 0.607E+03   -.151E+01 0.445E+00 0.684E+01   -.551E-02 0.320E-01 -.519E-01
   0.234E+02 -.979E+00 -.351E+02   -.231E+02 0.136E+01 0.330E+02   -.358E+00 -.334E+00 0.218E+01   -.100E-01 0.634E-02 -.235E-01
   0.163E+02 0.161E+02 0.694E+03   -.157E+02 -.154E+02 -.687E+03   -.645E+00 -.257E+00 -.669E+01   0.115E-01 -.403E-02 -.447E-01
   0.287E+02 -.116E+02 -.613E+03   -.272E+02 0.119E+02 0.606E+03   -.147E+01 -.189E+00 0.672E+01   0.665E-03 0.154E-01 -.444E-01
   0.255E+02 0.323E+01 -.368E+02   -.249E+02 -.352E+01 0.349E+02   -.568E+00 0.318E+00 0.197E+01   0.560E-02 -.203E-01 -.339E-01
   0.152E+01 -.547E+02 0.368E+03   -.138E+01 0.551E+02 -.368E+03   0.518E+00 -.718E+00 -.203E+00   -.183E-01 0.253E-01 0.267E-01
   0.716E+01 -.764E+02 -.359E+03   -.694E+01 0.761E+02 0.359E+03   -.227E+00 0.407E+00 0.382E+00   -.133E-01 0.141E-01 -.342E-01
   0.290E+01 -.172E+02 0.117E+02   -.323E+01 0.169E+02 -.113E+02   0.389E+00 0.321E+00 -.318E+00   -.732E-02 0.231E-01 -.812E-01
   0.268E+01 0.548E+02 0.369E+03   -.252E+01 -.553E+02 -.369E+03   0.443E+00 0.760E+00 -.248E+00   0.153E-01 0.113E-01 0.240E-01
   0.401E+01 0.737E+02 -.360E+03   -.389E+01 -.735E+02 0.359E+03   -.966E-01 -.108E+00 0.444E+00   0.215E-02 -.491E-01 -.411E-01
   0.331E+01 0.135E+02 0.123E+02   -.369E+01 -.132E+02 -.118E+02   0.428E+00 -.308E+00 -.443E+00   0.438E-02 0.693E-02 -.857E-01
   0.499E+02 0.348E+02 0.373E+03   -.509E+02 -.344E+02 -.373E+03   0.151E+01 0.104E+00 -.505E+00   0.210E-01 -.199E-01 -.788E-02
   0.874E+02 0.546E+02 -.376E+03   -.872E+02 -.542E+02 0.376E+03   -.243E+00 -.239E+00 0.309E+00   -.231E-01 -.334E-01 -.578E-02
   -.176E+02 0.323E+02 0.120E+02   0.179E+02 -.324E+02 -.119E+02   -.273E+00 0.611E-01 0.695E-01   0.855E-02 -.175E-01 -.818E-01
   0.497E+02 -.327E+02 0.372E+03   -.507E+02 0.322E+02 -.372E+03   0.150E+01 -.138E+00 -.521E+00   -.185E-01 0.170E-01 0.274E-01
   0.896E+02 -.525E+02 -.376E+03   -.892E+02 0.522E+02 0.376E+03   -.411E+00 0.198E+00 0.305E+00   -.200E-01 0.258E-01 -.274E-01
   -.176E+02 -.303E+02 0.743E+01   0.179E+02 0.305E+02 -.744E+01   -.394E+00 -.222E+00 -.610E-02   -.208E-01 0.580E-02 -.471E-01
   -.581E+02 -.475E+02 -.361E+02   0.573E+02 0.465E+02 0.361E+02   0.824E+00 0.927E+00 0.706E-01   0.351E-01 0.283E-01 -.374E-02
   -.192E+02 -.371E+02 0.319E+03   0.202E+02 0.380E+02 -.319E+03   -.186E+01 -.158E+01 -.169E+01   0.122E-01 -.144E-01 -.560E-03
   -.634E+02 -.772E+02 -.355E+03   0.631E+02 0.762E+02 0.355E+03   0.212E+00 0.952E+00 0.937E-01   0.258E-01 0.363E-01 0.122E-01
   -.571E+02 0.520E+02 -.351E+02   0.564E+02 -.510E+02 0.351E+02   0.778E+00 -.102E+01 0.134E+00   -.500E-02 -.432E-01 -.584E-01
   -.193E+02 0.362E+02 0.320E+03   0.204E+02 -.371E+02 -.320E+03   -.185E+01 0.159E+01 -.169E+01   -.176E-01 -.301E-04 -.248E-01
   -.668E+02 0.708E+02 -.357E+03   0.664E+02 -.701E+02 0.357E+03   0.392E+00 -.753E+00 0.920E-01   0.547E-02 -.178E-01 0.218E-01
 -----------------------------------------------------------------------------------------------
   -.142E+01 0.212E-01 -.353E+01   -.711E-13 0.171E-12 0.284E-12   0.145E+01 -.303E-01 0.443E+01   -.403E-01 0.124E-01 -.840E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.378568      0.740474      0.187710
      1.71982      4.44812      4.30586         0.006217     -0.002659      0.129396
      5.55462      3.24633      2.26973         0.071234      0.054509      0.038323
      5.59290     10.85131      0.43811        -0.391021     -0.718532      0.163939
      5.45691     10.92827      4.30050        -0.099374     -0.201208      0.086367
      1.84364     12.08966      2.26662         0.036850     -0.092815     -0.010155
      0.94817      0.63679      0.43811         0.031675     -0.437918      0.664494
      0.78874      0.54718      4.14684         0.023988      0.048244      0.026324
      6.47747      7.04980      2.29836        -0.028088      0.049269      0.045569
      4.66562     14.69641      0.43811         0.012223      0.476327      0.601224
      4.50467     14.76571      4.14675         0.014925      0.090604     -0.010028
      2.76572      8.28379      2.31111        -0.037845      0.007872      0.020311
      1.06958      7.21918      0.43811         0.638714     -0.300104      0.182426
      1.14738      7.06516      4.16751        -0.023371      0.054284     -0.012657
      6.20738      0.47368      2.28989         0.051841      0.030881      0.021249
      4.78703      8.11402      0.43811         0.621355      0.314985      0.156177
      4.87360      8.27844      4.15715         0.030878      0.013515     -0.007188
      2.48749     14.85779      2.29571         0.047911     -0.004933     -0.063126
      2.71433     10.43072      0.43811         0.493431      0.524282     -0.098526
      2.78117     10.89245      4.47221         0.014400      0.125449      0.064831
      4.67663     12.63840      2.28651         0.029378     -0.054449      0.008383
      6.43178      4.90248      0.43811         0.480009     -0.547250     -0.090776
      6.49627      4.40610      4.50216        -0.038461     -0.098428      0.044788
      0.97309      2.70835      2.30435        -0.059377     -0.041884     -0.068062
      3.54279      5.31487      2.41411         0.071599     -0.010872     -0.015032
      3.75909      2.19525      0.43811        -0.813284     -0.680450     -1.044310
      3.08806      1.74832      5.06775        -0.041754     -0.009186      0.020470
      7.26588     10.03911      2.40794         0.030948     -0.037830      0.014461
      0.04164     13.13795      0.43811        -0.808609      0.693152     -1.051538
     -0.64851     13.56137      5.09209         0.012177      0.014671     -0.005042
 -----------------------------------------------------------------------------------
    total drift:                               -0.002504      0.003359      0.058459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.04257457 eV

  energy  without entropy=     -189.61667450  energy(sigma->0) =     -189.90060788
 
 d Force = 0.2250886E-01[ 0.159E-01, 0.291E-01]  d Energy = 0.2255802E-01-0.492E-04
 d Force = 0.6186366E+02[ 0.615E+02, 0.623E+02]  d Ewald  = 0.6186088E+02 0.278E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0252: real time      0.0252


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -6.90343     -0.30519      0.07761
     -0.30519    -11.20449     -0.07481
      0.07761     -0.07481      0.44933
  FORCES: max atom, RMS     0.240456    0.078867
  FORCE total and by dimension    0.431972    0.201208
  Stress total and by dimension   13.176091   11.204489
 Conjugate gradient step on ions:
 trial-energy change:   -0.022558  1 .order   -0.022509   -0.029150   -0.015868
  (g-gl).g = 0.194E-01      g.g   = 0.176E-01  gl.gl    = 0.179E-01
 g(Force)  = 0.176E-01   g(Stress)= 0.000E+00 ortho     =-0.157E-02
 gamma     =   1.08053
 trial     =   1.83387
 opt step  =   3.92541  (harmonic =   4.02482) maximal distance =0.09525236
 next E    =  -190.051696   (d E  =  -0.03168)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0173
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1945: real time      0.1946
     LOOP+:  cpu time     75.2859: real time     75.6681


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0208
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8984: real time      1.9000
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9688: real time      1.9711

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.2060433E+00  (-0.3011398E+01)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6591318 magnetization 

 Broyden mixing:
  rms(total) = 0.38732E+00    rms(broyden)= 0.38729E+00
  rms(prec ) = 0.39666E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12210.10729057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.61143443
  PAW double counting   =     19712.91797027   -19380.11319060
  entropy T*S    EENTRO =        -0.44336498
  eigenvalues    EBANDS =     -2261.42082662
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.83654101 eV

  energy without entropy =     -189.39317604  energy(sigma->0) =     -189.68875269


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7255: real time      2.7265
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0438: real time      0.0441
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.7971: real time      2.8082

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.8444430E+00  (-0.5668749E+00)
 number of electron     252.0000023 magnetization 
 augmentation part      -28.1801759 magnetization 

 Broyden mixing:
  rms(total) = 0.15698E+01    rms(broyden)= 0.15697E+01
  rms(prec ) = 0.21191E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1000
  0.1000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12210.43075079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.61386519
  PAW double counting   =     19748.81852704   -19416.05020515
  entropy T*S    EENTRO =        -0.43108585
  eigenvalues    EBANDS =     -2261.92006151
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.68098403 eV

  energy without entropy =     -190.24989818  energy(sigma->0) =     -190.53728875


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0327
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      3.1620: real time      3.1640
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2354: real time      3.2486

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.3025466E+00  (-0.7936392E+00)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.2415050 magnetization 

 Broyden mixing:
  rms(total) = 0.99700E+00    rms(broyden)= 0.99660E+00
  rms(prec ) = 0.13188E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2104
  0.3723  0.0485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12210.06399255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.62357114
  PAW double counting   =     19748.73803706   -19416.03185539
  entropy T*S    EENTRO =        -0.38547974
  eigenvalues    EBANDS =     -2261.97744500
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.37843743 eV

  energy without entropy =     -189.99295768  energy(sigma->0) =     -190.24994418


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0301
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0866: real time      3.0892
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1596: real time      3.1705

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.1098236E+01  (-0.1283079E+01)
 number of electron     252.0000017 magnetization 
 augmentation part      -27.9954221 magnetization 

 Broyden mixing:
  rms(total) = 0.33060E+01    rms(broyden)= 0.33057E+01
  rms(prec ) = 0.44841E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2356
  0.6275  0.0397  0.0397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12211.22204842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.64545165
  PAW double counting   =     19748.68748699   -19416.18066055
  entropy T*S    EENTRO =         0.07021535
  eigenvalues    EBANDS =     -2262.19584504
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.47667298 eV

  energy without entropy =     -191.54688832  energy(sigma->0) =     -191.50007809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9549: real time      2.9567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0252: real time      3.0382

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.3459367E+00  (-0.1659755E+01)
 number of electron     252.0000015 magnetization 
 augmentation part      -27.8734070 magnetization 

 Broyden mixing:
  rms(total) = 0.21618E+01    rms(broyden)= 0.21613E+01
  rms(prec ) = 0.29817E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2052
  0.6986  0.0460  0.0460  0.0300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12212.93241948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.68036678
  PAW double counting   =     19748.95445362   -19416.76493114
  entropy T*S    EENTRO =        -0.39888901
  eigenvalues    EBANDS =     -2259.38804407
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.13073625 eV

  energy without entropy =     -190.73184724  energy(sigma->0) =     -190.99777324


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8600: real time      2.8637
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0442
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9302: real time      2.9457

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3411166E+00  (-0.5114945E+00)
 number of electron     252.0000023 magnetization 
 augmentation part      -28.7384396 magnetization 

 Broyden mixing:
  rms(total) = 0.18714E+01    rms(broyden)= 0.18710E+01
  rms(prec ) = 0.25384E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1765
  0.7242  0.0463  0.0463  0.0440  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12213.71905011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.69890672
  PAW double counting   =     19749.26269564   -19417.17637398
  entropy T*S    EENTRO =        -0.15463225
  eigenvalues    EBANDS =     -2258.41989275
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.78961968 eV

  energy without entropy =     -190.63498743  energy(sigma->0) =     -190.73807560


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0309
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.9695: real time      2.9719
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0409: real time      3.0543

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.5892019E+00  (-0.3621461E+00)
 number of electron     252.0000019 magnetization 
 augmentation part      -29.0576792 magnetization 

 Broyden mixing:
  rms(total) = 0.70458E+00    rms(broyden)= 0.70424E+00
  rms(prec ) = 0.92355E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1608
  0.7266  0.0647  0.0647  0.0434  0.0434  0.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12213.65796655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.70090678
  PAW double counting   =     19748.93072767   -19416.87185969
  entropy T*S    EENTRO =        -0.30648476
  eigenvalues    EBANDS =     -2257.71446830
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20041780 eV

  energy without entropy =     -189.89393304  energy(sigma->0) =     -190.09825621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0323
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8007: real time      2.8083
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8713: real time      2.8901

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.6995220E-01  (-0.1534823E+00)
 number of electron     252.0000019 magnetization 
 augmentation part      -29.0930675 magnetization 

 Broyden mixing:
  rms(total) = 0.56212E+00    rms(broyden)= 0.56195E+00
  rms(prec ) = 0.72907E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1637
  0.7369  0.1288  0.1288  0.0448  0.0448  0.0395  0.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12213.12042259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.69231277
  PAW double counting   =     19747.69849034   -19415.58349952
  entropy T*S    EENTRO =        -0.32731760
  eigenvalues    EBANDS =     -2258.20875605
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.13046560 eV

  energy without entropy =     -189.80314800  energy(sigma->0) =     -190.02135973


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8142: real time      2.8183
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8843: real time      2.8991

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.1098087E+00  (-0.1420062E+00)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.8721086 magnetization 

 Broyden mixing:
  rms(total) = 0.10569E+01    rms(broyden)= 0.10568E+01
  rms(prec ) = 0.14428E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1577
  0.7209  0.2531  0.0984  0.0443  0.0443  0.0220  0.0434  0.0349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12210.84081834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.67213955
  PAW double counting   =     19744.12888763   -19411.88517038
  entropy T*S    EENTRO =        -0.32041320
  eigenvalues    EBANDS =     -2260.71362664
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.24027433 eV

  energy without entropy =     -189.91986113  energy(sigma->0) =     -190.13346993


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0316: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8137: real time      2.8152
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0430: real time      0.0430
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8945: real time      2.8964

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.2639991E-01  (-0.1734362E+00)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.8228496 magnetization 

 Broyden mixing:
  rms(total) = 0.92827E+00    rms(broyden)= 0.92810E+00
  rms(prec ) = 0.12883E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1487
  0.6932  0.3145  0.1069  0.0448  0.0448  0.0440  0.0440  0.0228  0.0228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12209.69038067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.65857257
  PAW double counting   =     19741.71559372   -19409.37942866
  entropy T*S    EENTRO =        -0.33814348
  eigenvalues    EBANDS =     -2261.89881494
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21387442 eV

  energy without entropy =     -189.87573093  energy(sigma->0) =     -190.10115992


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0333
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8029: real time      2.8051
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8748: real time      2.8887

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.1251954E+00  (-0.5862057E-01)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.7750068 magnetization 

 Broyden mixing:
  rms(total) = 0.48619E+00    rms(broyden)= 0.48605E+00
  rms(prec ) = 0.64592E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1359
  0.6845  0.3139  0.1134  0.0455  0.0455  0.0419  0.0419  0.0287  0.0230  0.0207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12209.04935052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.64772977
  PAW double counting   =     19739.99024532   -19407.58138656
  entropy T*S    EENTRO =        -0.40855820
  eigenvalues    EBANDS =     -2262.40608585
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.08867899 eV

  energy without entropy =     -189.68012079  energy(sigma->0) =     -189.95249292


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0312: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7919: real time      2.7929
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8728: real time      2.8742

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2010336E-01  (-0.1618058E-01)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.7993636 magnetization 

 Broyden mixing:
  rms(total) = 0.29985E+00    rms(broyden)= 0.29980E+00
  rms(prec ) = 0.39090E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1674
  0.6178  0.4359  0.4359  0.0727  0.0727  0.0448  0.0448  0.0398  0.0330  0.0219
  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12209.11976969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.64466649
  PAW double counting   =     19739.59797566   -19407.17351414
  entropy T*S    EENTRO =        -0.41979252
  eigenvalues    EBANDS =     -2262.31686848
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.06857563 eV

  energy without entropy =     -189.64878312  energy(sigma->0) =     -189.92864479


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0331: real time      3.0679
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0490: real time      0.0898
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1093: real time      3.1948

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.4148605E-01  (-0.4154096E-01)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6601640 magnetization 

 Broyden mixing:
  rms(total) = 0.56327E+00    rms(broyden)= 0.56322E+00
  rms(prec ) = 0.74616E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1834
  0.6310  0.6310  0.5417  0.0724  0.0724  0.0447  0.0447  0.0454  0.0430  0.0311
  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.70104830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63198269
  PAW double counting   =     19736.35913096   -19403.82934829
  entropy T*S    EENTRO =        -0.42653956
  eigenvalues    EBANDS =     -2262.86296622
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11006168 eV

  energy without entropy =     -189.68352212  energy(sigma->0) =     -189.96788183


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0322
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1000: real time      3.1069
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1706: real time      3.1889

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.5330910E-01  (-0.3279836E-01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.6478877 magnetization 

 Broyden mixing:
  rms(total) = 0.22689E+00    rms(broyden)= 0.22681E+00
  rms(prec ) = 0.31060E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1796
  0.6434  0.6434  0.5275  0.1138  0.0885  0.0567  0.0567  0.0447  0.0447  0.0405
  0.0318  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.43492297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.62429656
  PAW double counting   =     19733.81866421   -19401.22235934
  entropy T*S    EENTRO =        -0.44446433
  eigenvalues    EBANDS =     -2263.11669376
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05675258 eV

  energy without entropy =     -189.61228825  energy(sigma->0) =     -189.90859781


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0317: real time      0.0322
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8807: real time      2.8946
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9621: real time      2.9764

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.5568811E-02  (-0.1123976E-01)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.7010747 magnetization 

 Broyden mixing:
  rms(total) = 0.24052E+00    rms(broyden)= 0.24049E+00
  rms(prec ) = 0.32157E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2392
  0.9399  0.9399  0.5141  0.5141  0.0770  0.0664  0.0448  0.0448  0.0458  0.0458
  0.0402  0.0316  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.48465440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.62432890
  PAW double counting   =     19733.36618767   -19400.76860663
  entropy T*S    EENTRO =        -0.42382360
  eigenvalues    EBANDS =     -2263.09448039
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.06232139 eV

  energy without entropy =     -189.63849780  energy(sigma->0) =     -189.92104686


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0327
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8767: real time      2.8782
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9483: real time      2.9623

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.7007424E-02  (-0.7023540E-02)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6594463 magnetization 

 Broyden mixing:
  rms(total) = 0.13607E+00    rms(broyden)= 0.13602E+00
  rms(prec ) = 0.17462E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2361
  0.9824  0.9824  0.5072  0.5072  0.1220  0.0770  0.0663  0.0448  0.0448  0.0464
  0.0464  0.0399  0.0316  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.37672591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.62169433
  PAW double counting   =     19728.84918650   -19396.21782230
  entropy T*S    EENTRO =        -0.43837794
  eigenvalues    EBANDS =     -2263.21199570
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05531397 eV

  energy without entropy =     -189.61693603  energy(sigma->0) =     -189.90918799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0104: real time      3.0135
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0814: real time      3.0960

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.9666669E-04  (-0.3699556E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.6691829 magnetization 

 Broyden mixing:
  rms(total) = 0.12617E+00    rms(broyden)= 0.12615E+00
  rms(prec ) = 0.16095E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2873
  1.2149  1.2149  0.5927  0.5927  0.4756  0.0784  0.0653  0.0653  0.0448  0.0448
  0.0460  0.0460  0.0400  0.0316  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.32544599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.62196313
  PAW double counting   =     19728.20765692   -19395.57313721
  entropy T*S    EENTRO =        -0.43684328
  eigenvalues    EBANDS =     -2263.26813792
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05521730 eV

  energy without entropy =     -189.61837403  energy(sigma->0) =     -189.90960288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7346: real time      2.7371
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8059: real time      2.8192

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.2148808E-02  (-0.1748675E-02)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6682894 magnetization 

 Broyden mixing:
  rms(total) = 0.71009E-01    rms(broyden)= 0.70992E-01
  rms(prec ) = 0.86600E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3787
  1.7019  1.7019  0.7180  0.7180  0.5461  0.5461  0.0783  0.0650  0.0650  0.0448
  0.0448  0.0460  0.0460  0.0399  0.0316  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.36375551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.62373310
  PAW double counting   =     19725.02846379   -19392.38303198
  entropy T*S    EENTRO =        -0.43940532
  eigenvalues    EBANDS =     -2263.23779963
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05306850 eV

  energy without entropy =     -189.61366317  energy(sigma->0) =     -189.90660005


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0309
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.6940: real time      2.6954
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0438
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7643: real time      2.7765

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.8039893E-03  (-0.1459071E-02)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6551518 magnetization 

 Broyden mixing:
  rms(total) = 0.92167E-01    rms(broyden)= 0.92158E-01
  rms(prec ) = 0.12000E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4481
  2.1325  2.1325  0.8017  0.8017  0.5928  0.5928  0.5072  0.0783  0.0650  0.0650
  0.0448  0.0448  0.0460  0.0460  0.0399  0.0316  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.17163928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.62337527
  PAW double counting   =     19719.22686359   -19386.53865056
  entropy T*S    EENTRO =        -0.43918927
  eigenvalues    EBANDS =     -2263.47335929
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05387248 eV

  energy without entropy =     -189.61468322  energy(sigma->0) =     -189.90747606


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7789: real time      2.7805
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8506: real time      2.8620

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.8836948E-04  (-0.6770701E-03)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6814555 magnetization 

 Broyden mixing:
  rms(total) = 0.86146E-01    rms(broyden)= 0.86142E-01
  rms(prec ) = 0.11360E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5130
  2.4069  2.4069  1.0017  1.0017  0.6656  0.6656  0.5470  0.5470  0.0783  0.0650
  0.0650  0.0448  0.0448  0.0460  0.0460  0.0399  0.0316  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.33824916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.62808128
  PAW double counting   =     19714.98675132   -19382.29107890
  entropy T*S    EENTRO =        -0.43293277
  eigenvalues    EBANDS =     -2263.32508293
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05378411 eV

  energy without entropy =     -189.62085135  energy(sigma->0) =     -189.90947319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0316
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.7563: real time      2.7585
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0452
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8291: real time      2.8425

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.4505826E-03  (-0.3278817E-03)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6915399 magnetization 

 Broyden mixing:
  rms(total) = 0.73350E-01    rms(broyden)= 0.73346E-01
  rms(prec ) = 0.98601E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5689
  3.5624  1.6461  1.2619  1.2619  0.7192  0.7192  0.5971  0.5971  0.5082  0.0783
  0.0650  0.0650  0.0448  0.0448  0.0460  0.0460  0.0399  0.0316  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.44229613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63221796
  PAW double counting   =     19709.30380790   -19376.59572582
  entropy T*S    EENTRO =        -0.43115028
  eigenvalues    EBANDS =     -2263.23891421
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05333353 eV

  energy without entropy =     -189.62218326  energy(sigma->0) =     -189.90961677


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7928: real time      2.7941
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8637: real time      2.8761

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.3861778E-03  (-0.2027366E-03)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6836993 magnetization 

 Broyden mixing:
  rms(total) = 0.54417E-01    rms(broyden)= 0.54413E-01
  rms(prec ) = 0.72950E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6052
  4.1428  1.4410  1.4410  1.3016  0.7969  0.7969  0.6291  0.6291  0.5130  0.5130
  0.0783  0.0650  0.0650  0.0448  0.0448  0.0460  0.0460  0.0399  0.0316  0.0219
  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.47836311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63271018
  PAW double counting   =     19706.56708368   -19373.84869314
  entropy T*S    EENTRO =        -0.43466825
  eigenvalues    EBANDS =     -2263.20974376
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05294735 eV

  energy without entropy =     -189.61827910  energy(sigma->0) =     -189.90805794


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0293
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0045: real time      2.0053
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0767: real time      2.0860

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.5888857E-04  (-0.5403153E-04)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6860496 magnetization 

 Broyden mixing:
  rms(total) = 0.51962E-01    rms(broyden)= 0.51961E-01
  rms(prec ) = 0.70006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6401
  4.3784  1.6489  1.6489  1.1223  0.9233  0.9233  0.6618  0.6618  0.5664  0.5664
  0.4753  0.0783  0.0650  0.0650  0.0448  0.0448  0.0460  0.0460  0.0399  0.0316
  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.51171015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63353872
  PAW double counting   =     19705.37452717   -19372.65935644
  entropy T*S    EENTRO =        -0.43429069
  eigenvalues    EBANDS =     -2263.17432413
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05288847 eV

  energy without entropy =     -189.61859778  energy(sigma->0) =     -189.90812490


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0298: real time      0.0302
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.3401: real time      2.3410
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0430: real time      0.0432
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.4198: real time      2.4213

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.2678623E-03  (-0.6098395E-04)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6916603 magnetization 

 Broyden mixing:
  rms(total) = 0.34737E-01    rms(broyden)= 0.34735E-01
  rms(prec ) = 0.46705E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6650
  4.4242  1.8942  1.8942  1.1174  0.9674  0.9674  0.6740  0.6740  0.5926  0.5926
  0.4963  0.4963  0.0783  0.0650  0.0650  0.0448  0.0448  0.0460  0.0460  0.0399
  0.0316  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.54555872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63466738
  PAW double counting   =     19704.63109003   -19371.92858188
  entropy T*S    EENTRO =        -0.43467876
  eigenvalues    EBANDS =     -2263.12828571
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05262060 eV

  energy without entropy =     -189.61794185  energy(sigma->0) =     -189.90772768


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6333: real time      1.6340
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7052: real time      1.7175

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.7756708E-04  (-0.1650163E-04)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6935403 magnetization 

 Broyden mixing:
  rms(total) = 0.27242E-01    rms(broyden)= 0.27241E-01
  rms(prec ) = 0.36582E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6917
  4.4036  2.1551  2.1551  1.1040  1.0184  1.0184  0.7108  0.7108  0.6280  0.6280
  0.5546  0.5546  0.4548  0.0783  0.0650  0.0650  0.0448  0.0448  0.0460  0.0460
  0.0399  0.0316  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.54821342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63463792
  PAW double counting   =     19704.50563332   -19371.81003146
  entropy T*S    EENTRO =        -0.43440555
  eigenvalues    EBANDS =     -2263.11889089
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05254304 eV

  energy without entropy =     -189.61813749  energy(sigma->0) =     -189.90774119


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6396: real time      1.6404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7099: real time      1.7224

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.4107598E-04  (-0.6547264E-05)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6944246 magnetization 

 Broyden mixing:
  rms(total) = 0.21910E-01    rms(broyden)= 0.21909E-01
  rms(prec ) = 0.29284E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  4.5987  2.6280  2.6280  1.1276  1.1276  1.0830  0.8075  0.8075  0.6690  0.6690
  0.6071  0.6071  0.5339  0.4487  0.0783  0.0650  0.0650  0.0448  0.0448  0.0460
  0.0460  0.0399  0.0316  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.54610264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63442300
  PAW double counting   =     19704.46209209   -19371.77348237
  entropy T*S    EENTRO =        -0.43497701
  eigenvalues    EBANDS =     -2263.11318208
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05250196 eV

  energy without entropy =     -189.61752495  energy(sigma->0) =     -189.90750962


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0287
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6842: real time      1.6851
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7548: real time      1.7638

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.4831865E-04  (-0.9776606E-05)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6965479 magnetization 

 Broyden mixing:
  rms(total) = 0.13887E-01    rms(broyden)= 0.13887E-01
  rms(prec ) = 0.18681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  4.6951  3.1127  3.1127  1.2469  1.2469  1.1294  0.8816  0.8816  0.6838  0.6838
  0.6475  0.6475  0.5727  0.5727  0.4421  0.0783  0.0650  0.0650  0.0448  0.0448
  0.0460  0.0460  0.0399  0.0316  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.54622214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63417501
  PAW double counting   =     19704.05314603   -19371.37379480
  entropy T*S    EENTRO =        -0.43488398
  eigenvalues    EBANDS =     -2263.10360081
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05245364 eV

  energy without entropy =     -189.61756966  energy(sigma->0) =     -189.90749232


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0328: real time      0.0332
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6351: real time      1.6358
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7180: real time      1.7191

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.2588307E-04  (-0.6889151E-05)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6956316 magnetization 

 Broyden mixing:
  rms(total) = 0.77111E-02    rms(broyden)= 0.77096E-02
  rms(prec ) = 0.10162E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8232
  4.4729  3.3214  3.3214  1.2853  1.2853  1.2651  0.9126  0.9126  0.7035  0.7035
  0.6763  0.6763  0.6055  0.6055  0.5340  0.4405  0.0783  0.0650  0.0650  0.0448
  0.0448  0.0460  0.0460  0.0399  0.0316  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.53325844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63362659
  PAW double counting   =     19703.84189740   -19371.16660203
  entropy T*S    EENTRO =        -0.43554292
  eigenvalues    EBANDS =     -2263.11127540
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05242776 eV

  energy without entropy =     -189.61688483  energy(sigma->0) =     -189.90724678


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6561: real time      1.6569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6816: real time      1.6937

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.9810199E-05  (-0.2080921E-05)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6956316 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4593.45416416
  -Hartree energ DENC   =    -12208.53877640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.63376623
  PAW double counting   =     19703.82991269   -19371.15816512
  entropy T*S    EENTRO =        -0.43508569
  eigenvalues    EBANDS =     -2263.10279671
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.05241795 eV

  energy without entropy =     -189.61733225  energy(sigma->0) =     -189.90738938


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8865       2 -81.8887       3 -81.8203       4 -81.8857       5 -81.8862
       6 -81.8104       7 -81.7878       8 -81.8076       9 -81.8886      10 -81.7866
      11 -81.8071      12 -81.8874      13 -88.3751      14 -88.4655      15 -89.8249
      16 -88.3813      17 -88.4165      18 -89.8329      19 -88.5349      20 -88.5556
      21 -89.5838      22 -88.5314      23 -88.5427      24 -89.5573      25 -89.0885
      26 -88.9743      27 -88.8732      28 -89.0942      29 -88.9628      30 -88.8792
 
 
 
 E-fermi :   2.5639     XC(G=0):  -6.7727     alpha+bet : -7.7536

 Fermi energy:         2.5638652166

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6455      2.00000
      2     -32.6127      2.00000
      3     -32.5701      2.00000
      4     -32.5686      2.00000
      5     -32.5308      2.00000
      6     -32.4961      2.00000
      7     -32.4881      2.00000
      8     -32.4805      2.00000
      9     -32.2137      2.00000
     10     -32.1987      2.00000
     11     -32.1487      2.00000
     12     -32.1128      2.00000
     13     -16.1800      2.00000
     14     -16.1054      2.00000
     15     -15.9641      2.00000
     16     -15.8870      2.00000
     17     -15.8174      2.00000
     18     -15.7751      2.00000
     19     -15.7565      2.00000
     20     -15.7521      2.00000
     21     -15.6549      2.00000
     22     -15.6222      2.00000
     23     -15.6059      2.00000
     24     -15.5490      2.00000
     25     -15.5118      2.00000
     26     -15.5048      2.00000
     27     -15.4929      2.00000
     28     -15.4800      2.00000
     29     -15.4477      2.00000
     30     -15.3919      2.00000
     31     -15.3827      2.00000
     32     -15.3669      2.00000
     33     -15.3579      2.00000
     34     -15.3346      2.00000
     35     -15.3249      2.00000
     36     -15.3082      2.00000
     37     -15.2902      2.00000
     38     -15.2533      2.00000
     39     -15.2239      2.00000
     40     -15.2207      2.00000
     41     -15.2045      2.00000
     42     -15.1136      2.00000
     43     -15.1077      2.00000
     44     -15.0898      2.00000
     45     -14.9442      2.00000
     46     -14.9362      2.00000
     47     -14.9022      2.00000
     48     -14.7561      2.00000
     49     -10.6395      2.00000
     50     -10.5225      2.00000
     51     -10.2777      2.00000
     52     -10.2637      2.00000
     53      -9.9419      2.00000
     54      -9.8102      2.00000
     55      -9.7435      2.00000
     56      -9.6715      2.00000
     57      -9.6677      2.00000
     58      -9.4605      2.00000
     59      -9.4443      2.00000
     60      -9.3123      2.00000
     61      -9.1046      2.00000
     62      -9.0938      2.00000
     63      -9.0474      2.00000
     64      -9.0000      2.00000
     65      -8.8255      2.00000
     66      -8.7371      2.00000
     67      -2.5516      2.00000
     68      -2.4954      2.00000
     69      -2.3345      2.00000
     70      -2.2741      2.00000
     71      -1.9939      2.00000
     72      -1.9926      2.00000
     73      -1.7773      2.00000
     74      -1.7436      2.00000
     75      -1.7109      2.00000
     76      -1.6810      2.00000
     77      -1.5187      2.00000
     78      -1.4391      2.00000
     79      -1.2488      2.00000
     80      -1.2454      2.00000
     81      -1.2227      2.00000
     82      -1.1169      2.00000
     83      -1.0381      2.00000
     84      -0.9927      2.00000
     85      -0.9483      2.00000
     86      -0.8760      2.00000
     87      -0.7799      2.00000
     88      -0.7112      2.00000
     89      -0.6910      2.00000
     90      -0.6198      2.00000
     91      -0.5954      2.00000
     92      -0.5921      2.00000
     93      -0.4982      2.00000
     94      -0.4394      2.00000
     95      -0.3692      2.00000
     96      -0.3061      2.00000
     97      -0.2587      2.00000
     98      -0.2330      2.00000
     99      -0.1812      2.00000
    100      -0.1460      2.00000
    101      -0.0770      2.00000
    102      -0.0398      2.00000
    103       0.0328      2.00000
    104       0.0550      2.00000
    105       0.1600      2.00000
    106       0.1869      2.00000
    107       0.1988      2.00000
    108       0.2246      2.00000
    109       0.3622      2.00000
    110       0.3697      2.00000
    111       0.4590      2.00000
    112       0.4845      2.00000
    113       0.5399      2.00000
    114       0.5591      2.00000
    115       0.5967      2.00000
    116       0.7784      2.00000
    117       0.8345      2.00000
    118       0.9491      2.00000
    119       1.2179      2.00000
    120       1.3169      2.00000
    121       2.0758      2.00301
    122       2.5076      1.45560
    123       2.5197      1.36361
    124       2.5594      1.03757
    125       2.5624      1.01215
    126       2.6104      0.61815
    127       2.6144      0.58714
    128       2.6218      0.53206
    129       2.6314      0.46275
    130       2.6403      0.40238
    131       2.6494      0.34438
    132       2.6581      0.29210
    133       2.6606      0.27792
    134       2.6651      0.25280
    135       2.6723      0.21549
    136       2.6780      0.18716
    137       2.6830      0.16374
    138       2.6848      0.15573
    139       2.6932      0.12041
    140       2.6956      0.11086
    141       2.7028      0.08395
    142       2.7032      0.08256
    143       2.7049      0.07650
    144       2.7118      0.05393
    145       2.7239      0.01976
    146       2.7275      0.01099
    147       2.7343     -0.00434
    148       2.7372     -0.01046
    149       2.7437     -0.02255
    150       2.7455     -0.02557
    151       2.7494     -0.03174
    152       2.7530     -0.03706

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6407      2.00000
      2     -32.6176      2.00000
      3     -32.5701      2.00000
      4     -32.5687      2.00000
      5     -32.5252      2.00000
      6     -32.4997      2.00000
      7     -32.4891      2.00000
      8     -32.4818      2.00000
      9     -32.2139      2.00000
     10     -32.1988      2.00000
     11     -32.1438      2.00000
     12     -32.1179      2.00000
     13     -16.1581      2.00000
     14     -16.0862      2.00000
     15     -15.9720      2.00000
     16     -15.9084      2.00000
     17     -15.7925      2.00000
     18     -15.7643      2.00000
     19     -15.7480      2.00000
     20     -15.7192      2.00000
     21     -15.6183      2.00000
     22     -15.6174      2.00000
     23     -15.5951      2.00000
     24     -15.5777      2.00000
     25     -15.5276      2.00000
     26     -15.5107      2.00000
     27     -15.5009      2.00000
     28     -15.4815      2.00000
     29     -15.4476      2.00000
     30     -15.4082      2.00000
     31     -15.3861      2.00000
     32     -15.3688      2.00000
     33     -15.3560      2.00000
     34     -15.3492      2.00000
     35     -15.3377      2.00000
     36     -15.2966      2.00000
     37     -15.2913      2.00000
     38     -15.2563      2.00000
     39     -15.2239      2.00000
     40     -15.2044      2.00000
     41     -15.1920      2.00000
     42     -15.1254      2.00000
     43     -15.1153      2.00000
     44     -15.0798      2.00000
     45     -14.9741      2.00000
     46     -14.9706      2.00000
     47     -14.8930      2.00000
     48     -14.8008      2.00000
     49     -10.5823      2.00000
     50     -10.5065      2.00000
     51     -10.2658      2.00000
     52     -10.2527      2.00000
     53      -9.9127      2.00000
     54      -9.8169      2.00000
     55      -9.7361      2.00000
     56      -9.6915      2.00000
     57      -9.6459      2.00000
     58      -9.4586      2.00000
     59      -9.4063      2.00000
     60      -9.3033      2.00000
     61      -9.1455      2.00000
     62      -9.0833      2.00000
     63      -9.0359      2.00000
     64      -9.0101      2.00000
     65      -8.8732      2.00000
     66      -8.7966      2.00000
     67      -2.6029      2.00000
     68      -2.5205      2.00000
     69      -2.2796      2.00000
     70      -2.2374      2.00000
     71      -2.0216      2.00000
     72      -1.9771      2.00000
     73      -1.8095      2.00000
     74      -1.7933      2.00000
     75      -1.7539      2.00000
     76      -1.6334      2.00000
     77      -1.4942      2.00000
     78      -1.4565      2.00000
     79      -1.3033      2.00000
     80      -1.2999      2.00000
     81      -1.2197      2.00000
     82      -1.2090      2.00000
     83      -1.1144      2.00000
     84      -1.0035      2.00000
     85      -0.9201      2.00000
     86      -0.8444      2.00000
     87      -0.8033      2.00000
     88      -0.7689      2.00000
     89      -0.7531      2.00000
     90      -0.6869      2.00000
     91      -0.5792      2.00000
     92      -0.5607      2.00000
     93      -0.5165      2.00000
     94      -0.5071      2.00000
     95      -0.3961      2.00000
     96      -0.3639      2.00000
     97      -0.2349      2.00000
     98      -0.1894      2.00000
     99      -0.1563      2.00000
    100      -0.0953      2.00000
    101      -0.0187      2.00000
    102      -0.0009      2.00000
    103       0.0750      2.00000
    104       0.0913      2.00000
    105       0.1598      2.00000
    106       0.1765      2.00000
    107       0.2064      2.00000
    108       0.2934      2.00000
    109       0.3452      2.00000
    110       0.3687      2.00000
    111       0.4057      2.00000
    112       0.4729      2.00000
    113       0.5903      2.00000
    114       0.5979      2.00000
    115       0.7618      2.00000
    116       0.8150      2.00000
    117       0.8835      2.00000
    118       1.0190      2.00000
    119       1.1593      2.00000
    120       1.2620      2.00000
    121       2.2281      2.03894
    122       2.4736      1.68454
    123       2.5018      1.49806
    124       2.5728      0.92453
    125       2.5775      0.88495
    126       2.6079      0.63725
    127       2.6123      0.60308
    128       2.6262      0.50001
    129       2.6327      0.45401
    130       2.6414      0.39533
    131       2.6509      0.33528
    132       2.6570      0.29881
    133       2.6654      0.25156
    134       2.6683      0.23598
    135       2.6707      0.22318
    136       2.6800      0.17783
    137       2.6823      0.16721
    138       2.6843      0.15823
    139       2.6888      0.13864
    140       2.6936      0.11886
    141       2.6984      0.09995
    142       2.7032      0.08275
    143       2.7114      0.05526
    144       2.7163      0.04057
    145       2.7203      0.02922
    146       2.7304      0.00404
    147       2.7308      0.00327
    148       2.7382     -0.01239
    149       2.7396     -0.01500
    150       2.7434     -0.02198
    151       2.7477     -0.02917
    152       2.7498     -0.03246

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6302      2.00000
      2     -32.6279      2.00000
      3     -32.5700      2.00000
      4     -32.5686      2.00000
      5     -32.5129      2.00000
      6     -32.5105      2.00000
      7     -32.4897      2.00000
      8     -32.4826      2.00000
      9     -32.2139      2.00000
     10     -32.1989      2.00000
     11     -32.1348      2.00000
     12     -32.1269      2.00000
     13     -16.1130      2.00000
     14     -16.1033      2.00000
     15     -15.9528      2.00000
     16     -15.9395      2.00000
     17     -15.7618      2.00000
     18     -15.7567      2.00000
     19     -15.6900      2.00000
     20     -15.6801      2.00000
     21     -15.6423      2.00000
     22     -15.6404      2.00000
     23     -15.5675      2.00000
     24     -15.5663      2.00000
     25     -15.5393      2.00000
     26     -15.5387      2.00000
     27     -15.5047      2.00000
     28     -15.5020      2.00000
     29     -15.4283      2.00000
     30     -15.4238      2.00000
     31     -15.3971      2.00000
     32     -15.3954      2.00000
     33     -15.3647      2.00000
     34     -15.3559      2.00000
     35     -15.3356      2.00000
     36     -15.3240      2.00000
     37     -15.2751      2.00000
     38     -15.2725      2.00000
     39     -15.1861      2.00000
     40     -15.1813      2.00000
     41     -15.1483      2.00000
     42     -15.1460      2.00000
     43     -15.0904      2.00000
     44     -15.0863      2.00000
     45     -15.0331      2.00000
     46     -15.0274      2.00000
     47     -14.8651      2.00000
     48     -14.8582      2.00000
     49     -10.5096      2.00000
     50     -10.5063      2.00000
     51     -10.2559      2.00000
     52     -10.2418      2.00000
     53      -9.8395      2.00000
     54      -9.8384      2.00000
     55      -9.7357      2.00000
     56      -9.7302      2.00000
     57      -9.5579      2.00000
     58      -9.5420      2.00000
     59      -9.3333      2.00000
     60      -9.3248      2.00000
     61      -9.1225      2.00000
     62      -9.1102      2.00000
     63      -9.0284      2.00000
     64      -9.0173      2.00000
     65      -8.8984      2.00000
     66      -8.8905      2.00000
     67      -2.6050      2.00000
     68      -2.5899      2.00000
     69      -2.1777      2.00000
     70      -2.1672      2.00000
     71      -2.0774      2.00000
     72      -2.0679      2.00000
     73      -1.8391      2.00000
     74      -1.8208      2.00000
     75      -1.6773      2.00000
     76      -1.6652      2.00000
     77      -1.5155      2.00000
     78      -1.5061      2.00000
     79      -1.3267      2.00000
     80      -1.3228      2.00000
     81      -1.2693      2.00000
     82      -1.2656      2.00000
     83      -1.0784      2.00000
     84      -1.0634      2.00000
     85      -0.9432      2.00000
     86      -0.9393      2.00000
     87      -0.8060      2.00000
     88      -0.7952      2.00000
     89      -0.7493      2.00000
     90      -0.7294      2.00000
     91      -0.6121      2.00000
     92      -0.5945      2.00000
     93      -0.4721      2.00000
     94      -0.4680      2.00000
     95      -0.3312      2.00000
     96      -0.3272      2.00000
     97      -0.2013      2.00000
     98      -0.1855      2.00000
     99      -0.0842      2.00000
    100      -0.0814      2.00000
    101      -0.0598      2.00000
    102      -0.0556      2.00000
    103       0.0263      2.00000
    104       0.0293      2.00000
    105       0.1631      2.00000
    106       0.1705      2.00000
    107       0.2657      2.00000
    108       0.2713      2.00000
    109       0.3985      2.00000
    110       0.4111      2.00000
    111       0.5288      2.00000
    112       0.5548      2.00000
    113       0.6228      2.00000
    114       0.6478      2.00000
    115       0.7669      2.00000
    116       0.7789      2.00000
    117       0.9653      2.00000
    118       0.9873      2.00000
    119       1.2085      2.00000
    120       1.2124      2.00000
    121       2.4136      1.95317
    122       2.4197      1.93375
    123       2.5317      1.26842
    124       2.5337      1.25210
    125       2.5786      0.87607
    126       2.5800      0.86371
    127       2.6238      0.51746
    128       2.6244      0.51290
    129       2.6370      0.42484
    130       2.6378      0.41949
    131       2.6486      0.34914
    132       2.6488      0.34815
    133       2.6663      0.24650
    134       2.6670      0.24275
    135       2.6763      0.19549
    136       2.6764      0.19467
    137       2.6802      0.17654
    138       2.6813      0.17172
    139       2.6931      0.12079
    140       2.6936      0.11876
    141       2.7051      0.07583
    142       2.7057      0.07391
    143       2.7131      0.04997
    144       2.7144      0.04614
    145       2.7282      0.00922
    146       2.7289      0.00747
    147       2.7342     -0.00419
    148       2.7349     -0.00559
    149       2.7394     -0.01462
    150       2.7419     -0.01923
    151       2.7456     -0.02569
    152       2.7480     -0.02957

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6454      2.00000
      2     -32.6128      2.00000
      3     -32.5701      2.00000
      4     -32.5686      2.00000
      5     -32.5308      2.00000
      6     -32.4962      2.00000
      7     -32.4882      2.00000
      8     -32.4804      2.00000
      9     -32.2137      2.00000
     10     -32.1987      2.00000
     11     -32.1487      2.00000
     12     -32.1128      2.00000
     13     -16.1801      2.00000
     14     -16.1052      2.00000
     15     -15.9645      2.00000
     16     -15.8865      2.00000
     17     -15.8159      2.00000
     18     -15.7715      2.00000
     19     -15.7586      2.00000
     20     -15.7419      2.00000
     21     -15.6599      2.00000
     22     -15.6298      2.00000
     23     -15.6043      2.00000
     24     -15.5924      2.00000
     25     -15.5019      2.00000
     26     -15.4986      2.00000
     27     -15.4854      2.00000
     28     -15.4548      2.00000
     29     -15.4237      2.00000
     30     -15.3990      2.00000
     31     -15.3835      2.00000
     32     -15.3778      2.00000
     33     -15.3674      2.00000
     34     -15.3469      2.00000
     35     -15.3319      2.00000
     36     -15.3290      2.00000
     37     -15.2697      2.00000
     38     -15.2666      2.00000
     39     -15.2154      2.00000
     40     -15.2021      2.00000
     41     -15.1888      2.00000
     42     -15.1130      2.00000
     43     -15.1066      2.00000
     44     -15.0963      2.00000
     45     -14.9449      2.00000
     46     -14.9386      2.00000
     47     -14.9081      2.00000
     48     -14.7561      2.00000
     49     -10.6192      2.00000
     50     -10.5390      2.00000
     51     -10.2881      2.00000
     52     -10.2584      2.00000
     53      -9.9566      2.00000
     54      -9.8014      2.00000
     55      -9.7616      2.00000
     56      -9.6591      2.00000
     57      -9.6540      2.00000
     58      -9.4837      2.00000
     59      -9.3747      2.00000
     60      -9.3543      2.00000
     61      -9.1184      2.00000
     62      -9.0836      2.00000
     63      -9.0539      2.00000
     64      -8.9922      2.00000
     65      -8.8246      2.00000
     66      -8.7407      2.00000
     67      -2.5481      2.00000
     68      -2.4988      2.00000
     69      -2.3329      2.00000
     70      -2.2749      2.00000
     71      -2.0103      2.00000
     72      -1.9754      2.00000
     73      -1.7973      2.00000
     74      -1.7534      2.00000
     75      -1.7233      2.00000
     76      -1.5743      2.00000
     77      -1.4738      2.00000
     78      -1.4551      2.00000
     79      -1.3540      2.00000
     80      -1.2682      2.00000
     81      -1.1848      2.00000
     82      -1.1152      2.00000
     83      -1.0626      2.00000
     84      -0.9877      2.00000
     85      -0.9516      2.00000
     86      -0.8645      2.00000
     87      -0.8458      2.00000
     88      -0.7830      2.00000
     89      -0.6902      2.00000
     90      -0.6754      2.00000
     91      -0.5780      2.00000
     92      -0.5187      2.00000
     93      -0.4290      2.00000
     94      -0.3853      2.00000
     95      -0.3263      2.00000
     96      -0.3104      2.00000
     97      -0.2982      2.00000
     98      -0.2194      2.00000
     99      -0.2001      2.00000
    100      -0.1273      2.00000
    101      -0.1137      2.00000
    102      -0.0134      2.00000
    103       0.0422      2.00000
    104       0.0545      2.00000
    105       0.1479      2.00000
    106       0.1950      2.00000
    107       0.2254      2.00000
    108       0.2794      2.00000
    109       0.3335      2.00000
    110       0.3424      2.00000
    111       0.4230      2.00000
    112       0.4444      2.00000
    113       0.5620      2.00000
    114       0.5753      2.00000
    115       0.6023      2.00000
    116       0.7790      2.00000
    117       0.8033      2.00000
    118       0.9671      2.00000
    119       1.2306      2.00000
    120       1.2911      2.00000
    121       2.0840      2.00359
    122       2.5093      1.44334
    123       2.5202      1.36029
    124       2.5577      1.05206
    125       2.5617      1.01828
    126       2.6048      0.66129
    127       2.6186      0.55577
    128       2.6304      0.47021
    129       2.6315      0.46203
    130       2.6381      0.41736
    131       2.6548      0.31157
    132       2.6562      0.30362
    133       2.6585      0.29016
    134       2.6651      0.25317
    135       2.6743      0.20536
    136       2.6791      0.18173
    137       2.6818      0.16922
    138       2.6831      0.16343
    139       2.6860      0.15061
    140       2.6906      0.13109
    141       2.7025      0.08495
    142       2.7057      0.07409
    143       2.7080      0.06624
    144       2.7089      0.06335
    145       2.7199      0.03045
    146       2.7267      0.01289
    147       2.7370     -0.01004
    148       2.7419     -0.01923
    149       2.7442     -0.02340
    150       2.7485     -0.03043
    151       2.7507     -0.03374
    152       2.7565     -0.04177

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6407      2.00000
      2     -32.6175      2.00000
      3     -32.5701      2.00000
      4     -32.5687      2.00000
      5     -32.5252      2.00000
      6     -32.4997      2.00000
      7     -32.4891      2.00000
      8     -32.4818      2.00000
      9     -32.2138      2.00000
     10     -32.1988      2.00000
     11     -32.1438      2.00000
     12     -32.1178      2.00000
     13     -16.1581      2.00000
     14     -16.0857      2.00000
     15     -15.9726      2.00000
     16     -15.9083      2.00000
     17     -15.7910      2.00000
     18     -15.7587      2.00000
     19     -15.7519      2.00000
     20     -15.7115      2.00000
     21     -15.6217      2.00000
     22     -15.6133      2.00000
     23     -15.5941      2.00000
     24     -15.5909      2.00000
     25     -15.5516      2.00000
     26     -15.5180      2.00000
     27     -15.5139      2.00000
     28     -15.4467      2.00000
     29     -15.4257      2.00000
     30     -15.3979      2.00000
     31     -15.3888      2.00000
     32     -15.3795      2.00000
     33     -15.3705      2.00000
     34     -15.3540      2.00000
     35     -15.3363      2.00000
     36     -15.3093      2.00000
     37     -15.2686      2.00000
     38     -15.2628      2.00000
     39     -15.2210      2.00000
     40     -15.1983      2.00000
     41     -15.1865      2.00000
     42     -15.1238      2.00000
     43     -15.1165      2.00000
     44     -15.0823      2.00000
     45     -14.9765      2.00000
     46     -14.9713      2.00000
     47     -14.8968      2.00000
     48     -14.8006      2.00000
     49     -10.5701      2.00000
     50     -10.5164      2.00000
     51     -10.2692      2.00000
     52     -10.2507      2.00000
     53      -9.9178      2.00000
     54      -9.8300      2.00000
     55      -9.7349      2.00000
     56      -9.6950      2.00000
     57      -9.6247      2.00000
     58      -9.4709      2.00000
     59      -9.3705      2.00000
     60      -9.3220      2.00000
     61      -9.1582      2.00000
     62      -9.0735      2.00000
     63      -9.0408      2.00000
     64      -9.0054      2.00000
     65      -8.8729      2.00000
     66      -8.8003      2.00000
     67      -2.6002      2.00000
     68      -2.5280      2.00000
     69      -2.2677      2.00000
     70      -2.2416      2.00000
     71      -2.0116      2.00000
     72      -1.9824      2.00000
     73      -1.8325      2.00000
     74      -1.8032      2.00000
     75      -1.7563      2.00000
     76      -1.5834      2.00000
     77      -1.4705      2.00000
     78      -1.4205      2.00000
     79      -1.3345      2.00000
     80      -1.3082      2.00000
     81      -1.2485      2.00000
     82      -1.2015      2.00000
     83      -1.1077      2.00000
     84      -1.0053      2.00000
     85      -0.9388      2.00000
     86      -0.9081      2.00000
     87      -0.8115      2.00000
     88      -0.7864      2.00000
     89      -0.7585      2.00000
     90      -0.7218      2.00000
     91      -0.6337      2.00000
     92      -0.5584      2.00000
     93      -0.4659      2.00000
     94      -0.4312      2.00000
     95      -0.3450      2.00000
     96      -0.3108      2.00000
     97      -0.2864      2.00000
     98      -0.1493      2.00000
     99      -0.1381      2.00000
    100      -0.1163      2.00000
    101      -0.0403      2.00000
    102       0.0142      2.00000
    103       0.0844      2.00000
    104       0.1203      2.00000
    105       0.1798      2.00000
    106       0.1929      2.00000
    107       0.2194      2.00000
    108       0.2756      2.00000
    109       0.3097      2.00000
    110       0.3319      2.00000
    111       0.3868      2.00000
    112       0.4900      2.00000
    113       0.5418      2.00000
    114       0.5930      2.00000
    115       0.7571      2.00000
    116       0.8196      2.00000
    117       0.8690      2.00000
    118       1.0285      2.00000
    119       1.1890      2.00000
    120       1.2581      2.00000
    121       2.2316      2.04054
    122       2.4841      1.61889
    123       2.4927      1.56189
    124       2.5700      0.94800
    125       2.5795      0.86840
    126       2.6040      0.66757
    127       2.6078      0.63758
    128       2.6320      0.45908
    129       2.6336      0.44799
    130       2.6451      0.37168
    131       2.6460      0.36552
    132       2.6611      0.27494
    133       2.6638      0.25997
    134       2.6715      0.21946
    135       2.6723      0.21547
    136       2.6775      0.18955
    137       2.6802      0.17657
    138       2.6870      0.14611
    139       2.6906      0.13099
    140       2.6972      0.10456
    141       2.6983      0.10042
    142       2.7046      0.07759
    143       2.7053      0.07521
    144       2.7175      0.03722
    145       2.7196      0.03112
    146       2.7275      0.01097
    147       2.7293      0.00669
    148       2.7342     -0.00429
    149       2.7391     -0.01414
    150       2.7468     -0.02764
    151       2.7488     -0.03085
    152       2.7507     -0.03372

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6302      2.00000
      2     -32.6279      2.00000
      3     -32.5700      2.00000
      4     -32.5686      2.00000
      5     -32.5128      2.00000
      6     -32.5105      2.00000
      7     -32.4897      2.00000
      8     -32.4826      2.00000
      9     -32.2139      2.00000
     10     -32.1989      2.00000
     11     -32.1348      2.00000
     12     -32.1269      2.00000
     13     -16.1127      2.00000
     14     -16.1030      2.00000
     15     -15.9533      2.00000
     16     -15.9401      2.00000
     17     -15.7590      2.00000
     18     -15.7537      2.00000
     19     -15.6890      2.00000
     20     -15.6784      2.00000
     21     -15.6416      2.00000
     22     -15.6398      2.00000
     23     -15.5720      2.00000
     24     -15.5704      2.00000
     25     -15.5501      2.00000
     26     -15.5488      2.00000
     27     -15.4972      2.00000
     28     -15.4952      2.00000
     29     -15.4337      2.00000
     30     -15.4289      2.00000
     31     -15.3967      2.00000
     32     -15.3946      2.00000
     33     -15.3646      2.00000
     34     -15.3568      2.00000
     35     -15.3333      2.00000
     36     -15.3204      2.00000
     37     -15.2634      2.00000
     38     -15.2608      2.00000
     39     -15.1848      2.00000
     40     -15.1798      2.00000
     41     -15.1544      2.00000
     42     -15.1523      2.00000
     43     -15.0906      2.00000
     44     -15.0867      2.00000
     45     -15.0339      2.00000
     46     -15.0282      2.00000
     47     -14.8659      2.00000
     48     -14.8591      2.00000
     49     -10.5093      2.00000
     50     -10.5060      2.00000
     51     -10.2560      2.00000
     52     -10.2417      2.00000
     53      -9.8411      2.00000
     54      -9.8398      2.00000
     55      -9.7355      2.00000
     56      -9.7300      2.00000
     57      -9.5578      2.00000
     58      -9.5427      2.00000
     59      -9.3299      2.00000
     60      -9.3215      2.00000
     61      -9.1238      2.00000
     62      -9.1105      2.00000
     63      -9.0292      2.00000
     64      -9.0174      2.00000
     65      -8.8992      2.00000
     66      -8.8915      2.00000
     67      -2.6068      2.00000
     68      -2.5918      2.00000
     69      -2.1834      2.00000
     70      -2.1720      2.00000
     71      -2.0686      2.00000
     72      -2.0599      2.00000
     73      -1.8388      2.00000
     74      -1.8193      2.00000
     75      -1.6975      2.00000
     76      -1.6852      2.00000
     77      -1.4641      2.00000
     78      -1.4555      2.00000
     79      -1.3472      2.00000
     80      -1.3448      2.00000
     81      -1.2642      2.00000
     82      -1.2546      2.00000
     83      -1.0324      2.00000
     84      -1.0235      2.00000
     85      -0.9667      2.00000
     86      -0.9568      2.00000
     87      -0.8729      2.00000
     88      -0.8626      2.00000
     89      -0.7825      2.00000
     90      -0.7685      2.00000
     91      -0.6149      2.00000
     92      -0.6012      2.00000
     93      -0.4626      2.00000
     94      -0.4598      2.00000
     95      -0.2935      2.00000
     96      -0.2864      2.00000
     97      -0.1737      2.00000
     98      -0.1596      2.00000
     99      -0.0873      2.00000
    100      -0.0752      2.00000
    101      -0.0514      2.00000
    102      -0.0401      2.00000
    103       0.0304      2.00000
    104       0.0350      2.00000
    105       0.1829      2.00000
    106       0.1912      2.00000
    107       0.2756      2.00000
    108       0.2975      2.00000
    109       0.3588      2.00000
    110       0.3676      2.00000
    111       0.5261      2.00000
    112       0.5473      2.00000
    113       0.5984      2.00000
    114       0.6184      2.00000
    115       0.7583      2.00000
    116       0.7658      2.00000
    117       0.9730      2.00000
    118       0.9965      2.00000
    119       1.2165      2.00000
    120       1.2209      2.00000
    121       2.4178      1.94003
    122       2.4237      1.92048
    123       2.5275      1.30226
    124       2.5293      1.28806
    125       2.5830      0.83864
    126       2.5838      0.83182
    127       2.6154      0.57938
    128       2.6162      0.57376
    129       2.6372      0.42292
    130       2.6382      0.41623
    131       2.6514      0.33175
    132       2.6520      0.32871
    133       2.6713      0.22011
    134       2.6718      0.21773
    135       2.6762      0.19576
    136       2.6772      0.19120
    137       2.6842      0.15843
    138       2.6845      0.15702
    139       2.6909      0.12973
    140       2.6917      0.12625
    141       2.7015      0.08854
    142       2.7029      0.08366
    143       2.7136      0.04848
    144       2.7142      0.04687
    145       2.7252      0.01643
    146       2.7261      0.01420
    147       2.7351     -0.00616
    148       2.7362     -0.00844
    149       2.7382     -0.01229
    150       2.7398     -0.01539
    151       2.7511     -0.03438
    152       2.7534     -0.03767


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.352 -18.240   0.036  -0.139   0.040  -0.023   0.085  -0.024
-18.240   9.380  -0.017   0.067  -0.019   0.014  -0.052   0.015
  0.036  -0.017  13.375   0.001   0.002  -6.375  -0.002  -0.001
 -0.139   0.067   0.001  13.368   0.002  -0.002  -6.358  -0.004
  0.040  -0.019   0.002   0.002  13.365  -0.001  -0.004  -6.361
 -0.023   0.014  -6.375  -0.002  -0.001  14.251   0.003   0.003
  0.085  -0.052  -0.002  -6.358  -0.004   0.003  14.235   0.003
 -0.024   0.015  -0.001  -0.004  -6.361   0.003   0.003  14.235
  0.002   0.000   0.015  -0.002   0.010  -0.007   0.000  -0.006
  0.002  -0.000  -0.042   0.011  -0.002   0.019  -0.006   0.000
 -0.000   0.000  -0.007  -0.053  -0.008   0.004   0.023   0.003
  0.001  -0.000  -0.002   0.012  -0.044   0.000  -0.006   0.020
 -0.004   0.001  -0.012  -0.001   0.011   0.007   0.000  -0.005
 -0.004  -0.000  -0.029   0.003  -0.020   0.014  -0.001   0.012
 -0.003   0.000   0.080  -0.021   0.003  -0.041   0.012  -0.001
  0.002  -0.001   0.013   0.101   0.015  -0.008  -0.050  -0.007
 -0.003   0.001   0.003  -0.024   0.084  -0.001   0.012  -0.042
  0.008  -0.002   0.024   0.002  -0.021  -0.014  -0.001   0.010
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010  -0.000   0.003   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.000   0.001   0.003   0.006  -0.007  -0.001  -0.002  -0.000
  0.002  -0.000   0.001  -0.000   0.006   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.002   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.003  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010  -0.000   0.003   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.007  -0.003   0.002  -0.001   0.001
 -0.000   0.001   0.003   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.001  -0.000   0.006   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.981  -0.050   0.002  -0.009   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.050   0.604  -0.006  -0.148   0.028   0.002   0.027  -0.004  -0.015  -0.007  -0.053   0.082  -0.032  -0.002  -0.004  -0.008
  0.002  -0.006   2.021  -0.003  -0.007  -0.009   0.002   0.004   0.013  -0.079   0.012  -0.035   0.021  -0.001  -0.006   0.002
 -0.009  -0.148  -0.003   2.004   0.003   0.002   0.002  -0.003  -0.034   0.001  -0.088  -0.009  -0.002  -0.004  -0.002  -0.006
  0.003   0.028  -0.007   0.003   2.020   0.004  -0.003  -0.008  -0.002  -0.035  -0.033  -0.084   0.031  -0.002  -0.004  -0.002
 -0.001   0.002  -0.009   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.020  -0.003   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.027   0.002   0.002  -0.003  -0.000   0.004   0.001   0.013  -0.003   0.022   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.008  -0.001   0.001   0.006   0.000   0.013   0.012   0.023  -0.008  -0.000   0.002   0.002
  0.007  -0.015   0.013  -0.034  -0.002  -0.005   0.013   0.000   0.366  -0.023   0.106   0.057   0.028   0.053  -0.004   0.019
  0.003  -0.007  -0.079   0.001  -0.035   0.020  -0.003   0.013  -0.023   0.341  -0.020   0.118   0.052  -0.004   0.051  -0.003
  0.012  -0.053   0.012  -0.088  -0.033  -0.003   0.022   0.012   0.106  -0.020   0.365   0.031   0.045   0.020  -0.003   0.049
 -0.006   0.082  -0.035  -0.009  -0.084   0.013   0.006   0.023   0.057   0.118   0.031   0.352   0.071   0.007   0.020   0.006
  0.001  -0.032   0.021  -0.002   0.031  -0.005   0.001  -0.008   0.028   0.052   0.045   0.071   0.479   0.005   0.010   0.005
  0.002  -0.002  -0.001  -0.004  -0.002  -0.001   0.002  -0.000   0.053  -0.004   0.020   0.007   0.005   0.008  -0.001   0.003
  0.001  -0.004  -0.006  -0.002  -0.004   0.003  -0.001   0.002  -0.004   0.051  -0.003   0.020   0.010  -0.001   0.008  -0.001
  0.001  -0.008   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.003   0.049   0.006   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.007   0.020   0.006   0.051   0.013   0.001   0.003   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.013   0.029  -0.023   0.027  -0.065   0.011  -0.017   0.005  -0.149  -0.014  -0.152  -0.163  -0.279  -0.023  -0.004  -0.022
  0.033  -0.450   0.002  -0.007   0.001   0.012  -0.036  -0.009  -0.349   0.037  -0.165  -0.072   0.034  -0.055   0.009  -0.025
 -0.007   0.146  -0.150  -0.027   0.076   0.021   0.010  -0.040  -0.002  -0.362   0.014  -0.253  -0.237   0.001  -0.062   0.003
 -0.000   0.109   0.021  -0.155  -0.027  -0.008   0.019   0.005   0.175  -0.006  -0.121  -0.013  -0.012   0.026  -0.004  -0.018
  0.018  -0.270   0.079   0.062  -0.130  -0.041  -0.018   0.011  -0.062  -0.263  -0.049  -0.402  -0.273  -0.009  -0.043  -0.008
  0.002  -0.035   0.055  -0.003   0.081  -0.028  -0.001  -0.031   0.027  -0.231  -0.015  -0.261  -0.238   0.004  -0.040  -0.002
 -0.017  -0.008   0.125   0.035  -0.005  -0.031  -0.019  -0.002  -0.148   0.187  -0.131   0.015   0.422  -0.027   0.033  -0.019
  0.013  -0.016   0.042  -0.032   0.073  -0.019   0.018  -0.007   0.208   0.028   0.152   0.191   0.301   0.028   0.006   0.023
 -0.037   0.490   0.000  -0.002  -0.012  -0.014   0.040   0.014   0.388  -0.052   0.184   0.089  -0.032   0.062  -0.011   0.027
  0.008  -0.156   0.181   0.033  -0.092  -0.031  -0.012   0.046   0.036   0.424  -0.043   0.294   0.249   0.001   0.071  -0.005
  0.000  -0.094  -0.023   0.171   0.035   0.008  -0.022  -0.008  -0.214   0.015   0.171  -0.004   0.005  -0.032   0.005   0.024
 -0.020   0.303  -0.092  -0.068   0.145   0.045   0.018  -0.014   0.098   0.286  -0.004   0.474   0.299   0.013   0.047   0.004
 -0.002   0.052  -0.065   0.004  -0.097   0.031   0.001   0.036  -0.017   0.279   0.014   0.307   0.248  -0.003   0.046   0.002
  0.018   0.012  -0.143  -0.041   0.001   0.037   0.020   0.003   0.193  -0.205   0.118   0.007  -0.525   0.032  -0.036   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0443: real time      0.0443
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7637: real time      0.7640
    STRESS:  cpu time      1.0956: real time      1.0960
    FORCOR:  cpu time      0.0206: real time      0.0206
    FORHAR:  cpu time      0.0062: real time      0.0061
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5427.48475  5309.65912-15330.64396    -2.21270     6.71373   238.57430
  Hartree 10221.62829 10121.35500 -8134.55212    -0.68755     4.32162   123.19863
  E(xc)   -1031.20988 -1031.67927 -1034.98973    -0.00259     0.02104     0.70039
  Local  -20608.25090-20382.26673 18524.06323     2.94457   -11.16234  -363.36036
  n-local  2084.30933  2086.55429  2096.49927     0.12726    -0.09497    -2.68441
  augment  -548.16861  -545.44127  -543.89162    -0.04244    -0.04778    -0.45459
  Kinetic  3933.67519  3916.30592  3909.93877    -0.52266     0.14090     4.39014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.82118   -11.80229     0.13449    -0.39613    -0.10779     0.36410
  in kB      -8.71101   -15.07214     0.17175    -0.50588    -0.13765     0.46497
  external pressure =       -7.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.526E+02 -.751E+02 0.651E+03   0.505E+02 0.736E+02 -.644E+03   0.176E+01 0.217E+01 -.642E+01   -.628E-02 0.140E-01 0.938E-02
   -.975E+02 -.832E+02 -.637E+03   0.933E+02 0.839E+02 0.632E+03   0.417E+01 -.765E+00 0.589E+01   -.247E-02 0.521E-01 -.121E-01
   0.870E+02 -.463E+02 -.134E+02   -.839E+02 0.489E+02 0.110E+02   -.307E+01 -.250E+01 0.245E+01   0.380E-02 0.234E-01 -.266E-01
   -.534E+02 0.768E+02 0.653E+03   0.513E+02 -.753E+02 -.646E+03   0.169E+01 -.222E+01 -.653E+01   -.188E-02 -.183E-01 -.443E-03
   -.966E+02 0.944E+02 -.637E+03   0.927E+02 -.946E+02 0.631E+03   0.388E+01 -.758E-02 0.606E+01   -.527E-02 -.474E-01 -.319E-01
   0.917E+02 0.424E+02 -.115E+02   -.884E+02 -.451E+02 0.920E+01   -.330E+01 0.273E+01 0.222E+01   -.234E-02 -.388E-01 -.400E-01
   0.167E+02 -.214E+02 0.689E+03   -.160E+02 0.205E+02 -.682E+03   -.669E+00 0.435E+00 -.650E+01   -.710E-02 -.202E-01 -.328E-01
   0.346E+02 0.117E+02 -.606E+03   -.328E+02 -.120E+02 0.600E+03   -.185E+01 0.287E+00 0.658E+01   -.184E-02 -.256E-02 -.412E-01
   0.230E+02 0.171E+01 -.401E+02   -.228E+02 -.124E+01 0.380E+02   -.304E+00 -.451E+00 0.202E+01   -.910E-02 0.232E-01 -.670E-02
   0.170E+02 0.173E+02 0.690E+03   -.163E+02 -.165E+02 -.682E+03   -.693E+00 -.313E+00 -.657E+01   -.116E-03 -.490E-02 -.219E-01
   0.274E+02 -.150E+02 -.606E+03   -.259E+02 0.152E+02 0.599E+03   -.143E+01 -.172E+00 0.647E+01   -.145E-02 -.125E-01 -.257E-01
   0.245E+02 0.198E+01 -.379E+02   -.240E+02 -.238E+01 0.358E+02   -.501E+00 0.374E+00 0.203E+01   0.121E-02 0.113E-01 -.107E-01
   0.317E+01 -.541E+02 0.367E+03   -.298E+01 0.545E+02 -.367E+03   0.425E+00 -.749E+00 -.157E+00   -.726E-02 0.312E-01 0.256E-01
   0.682E+01 -.759E+02 -.358E+03   -.665E+01 0.755E+02 0.357E+03   -.215E+00 0.362E+00 0.478E+00   -.522E-02 0.276E-01 -.272E-01
   0.339E+01 -.157E+02 0.111E+02   -.369E+01 0.154E+02 -.107E+02   0.313E+00 0.320E+00 -.215E+00   0.404E-02 0.105E-01 -.581E-01
   0.219E+01 0.553E+02 0.368E+03   -.201E+01 -.557E+02 -.367E+03   0.445E+00 0.754E+00 -.223E+00   0.163E-02 0.505E-02 0.255E-01
   0.437E+01 0.720E+02 -.360E+03   -.427E+01 -.719E+02 0.359E+03   -.664E-01 0.363E-01 0.461E+00   -.349E-02 -.184E-01 -.313E-01
   0.291E+01 0.147E+02 0.128E+02   -.325E+01 -.144E+02 -.124E+02   0.440E+00 -.400E+00 -.434E+00   -.967E-02 -.105E-01 -.633E-01
   0.497E+02 0.359E+02 0.373E+03   -.507E+02 -.355E+02 -.372E+03   0.155E+01 0.191E-01 -.561E+00   -.267E-03 -.983E-02 0.153E-01
   0.888E+02 0.576E+02 -.377E+03   -.885E+02 -.572E+02 0.377E+03   -.279E+00 -.262E+00 0.522E+00   -.153E-01 -.205E-01 -.187E-01
   -.187E+02 0.295E+02 0.125E+02   0.190E+02 -.297E+02 -.125E+02   -.316E+00 0.242E+00 0.239E-01   -.676E-02 -.189E-01 -.369E-01
   0.494E+02 -.347E+02 0.370E+03   -.504E+02 0.342E+02 -.370E+03   0.151E+01 -.802E-01 -.463E+00   -.170E-01 0.138E-01 0.180E-01
   0.906E+02 -.545E+02 -.375E+03   -.902E+02 0.543E+02 0.375E+03   -.409E+00 0.144E+00 0.371E+00   -.178E-01 0.217E-01 -.167E-01
   -.182E+02 -.310E+02 0.813E+01   0.186E+02 0.312E+02 -.818E+01   -.409E+00 -.242E+00 0.390E-01   -.176E-01 -.102E-01 -.368E-01
   -.571E+02 -.476E+02 -.380E+02   0.564E+02 0.466E+02 0.379E+02   0.752E+00 0.903E+00 0.164E+00   0.286E-01 0.333E-01 0.340E-03
   -.192E+02 -.374E+02 0.318E+03   0.202E+02 0.383E+02 -.318E+03   -.185E+01 -.159E+01 -.169E+01   0.689E-02 -.171E-01 -.175E-02
   -.662E+02 -.771E+02 -.356E+03   0.657E+02 0.761E+02 0.356E+03   0.484E+00 0.101E+01 0.203E+00   0.208E-01 0.184E-01 0.120E-01
   -.564E+02 0.518E+02 -.365E+02   0.556E+02 -.508E+02 0.364E+02   0.750E+00 -.999E+00 0.199E+00   0.118E-01 -.222E-01 -.218E-01
   -.200E+02 0.368E+02 0.318E+03   0.210E+02 -.377E+02 -.317E+03   -.181E+01 0.157E+01 -.164E+01   0.786E-02 0.458E-02 -.474E-02
   -.689E+02 0.689E+02 -.356E+03   0.684E+02 -.682E+02 0.356E+03   0.556E+00 -.664E+00 0.113E+00   0.575E-02 -.253E-01 0.117E-01
 -----------------------------------------------------------------------------------------------
   -.150E+01 0.713E-01 -.440E+01   0.995E-13 0.426E-13 0.284E-12   0.155E+01 -.647E-01 0.489E+01   -.459E-01 -.743E-02 -.449E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.377356      0.747381      0.216440
      1.70937      4.43709      4.32420         0.025247      0.008083      0.058141
      5.55546      3.24691      2.26743         0.094799      0.051439     -0.004017
      5.59290     10.85131      0.43811        -0.370548     -0.724137      0.163029
      5.45248     10.94483      4.30747        -0.049039     -0.271290      0.101539
      1.85207     12.07859      2.26826        -0.016041      0.035659     -0.094796
      0.94817      0.63679      0.43811         0.015118     -0.438583      0.652285
      0.77855      0.54438      4.15858        -0.107992      0.003412     -0.013987
      6.47052      7.05705      2.31267        -0.030256      0.043435     -0.045945
      4.66562     14.69641      0.43811        -0.002667      0.455435      0.633414
      4.48347     14.77812      4.16471         0.035252      0.062920     -0.096939
      2.76118      8.27821      2.30971        -0.017275     -0.010738     -0.023477
      1.06958      7.21918      0.43811         0.610495     -0.308157      0.203101
      1.14446      7.05903      4.16074        -0.057989      0.019415      0.041906
      6.20457      0.47042      2.28985         0.015179      0.031768      0.083083
      4.78703      8.11402      0.43811         0.625066      0.310507      0.180652
      4.85835      8.27900      4.16643         0.035891      0.079339     -0.020593
      2.47952     14.86322      2.29989         0.083984     -0.062586     -0.039317
      2.71433     10.43072      0.43811         0.506956      0.493258     -0.117206
      2.78437     10.94146      4.48925        -0.005330      0.079147      0.161832
      4.68204     12.63415      2.29276         0.003758      0.044279     -0.029132
      6.43178      4.90248      0.43811         0.487239     -0.526496     -0.059804
      6.48824      4.35747      4.52852        -0.012470     -0.087307      0.067697
      0.97797      2.70718      2.30619        -0.078049     -0.035694     -0.044553
      3.54203      5.30961      2.41812         0.055659     -0.017279      0.022386
      3.75909      2.19525      0.43811        -0.811205     -0.685683     -1.044034
      3.02982      1.73619      5.11850         0.055499      0.028176      0.044909
      7.26482     10.03689      2.40986         0.028839     -0.033391      0.049548
      0.04164     13.13795      0.43811        -0.793860      0.681201     -1.032578
     -0.70019     13.56815      5.13845         0.051096      0.026483     -0.013582
 -----------------------------------------------------------------------------------
    total drift:                                0.003231     -0.000863      0.033011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.05241795 eV

  energy  without entropy=     -189.61733225  energy(sigma->0) =     -189.90738938
 
 d Force = 0.9777698E-02[ 0.146E-02, 0.181E-01]  d Energy = 0.9843382E-02-0.657E-04
 d Force = 0.6961758E+02[ 0.691E+02, 0.701E+02]  d Ewald  = 0.6961371E+02 0.388E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0253: real time      0.0253


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -6.82118     -0.39613      0.36410
     -0.39613    -11.80229     -0.10779
      0.36410     -0.10779      0.13449
  FORCES: max atom, RMS     0.293791    0.091973
  FORCE total and by dimension    0.503758    0.271290
  Stress total and by dimension   13.654407   11.802289


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0175
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1938: real time      0.1938
     LOOP+:  cpu time     79.1720: real time     79.5942


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0207
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      1.8908: real time      1.8951
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9630: real time      1.9678

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1083642E+00  (-0.1704839E+01)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6735061 magnetization 

 Broyden mixing:
  rms(total) = 0.22609E+00    rms(broyden)= 0.22606E+00
  rms(prec ) = 0.23225E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12151.87287155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.50825799
  PAW double counting   =     19703.75161470   -19371.08101175
  entropy T*S    EENTRO =        -0.44898028
  eigenvalues    EBANDS =     -2262.25175641
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.94406355 eV

  energy without entropy =     -189.49508326  energy(sigma->0) =     -189.79440345


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0324: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7577: real time      2.7622
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8393: real time      2.8443

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.4275440E+00  (-0.2662685E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.3325420 magnetization 

 Broyden mixing:
  rms(total) = 0.14318E+01    rms(broyden)= 0.14317E+01
  rms(prec ) = 0.19828E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0503
  0.0503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12151.94101212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.51031915
  PAW double counting   =     19717.72944721   -19385.06738382
  entropy T*S    EENTRO =        -0.42305068
  eigenvalues    EBANDS =     -2262.63061100
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.37160751 eV

  energy without entropy =     -189.94855683  energy(sigma->0) =     -190.23059062


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0295
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.2024: real time      3.2110
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0457: real time      0.0457
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2748: real time      3.2923

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.1715935E+00  (-0.3029541E+00)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.5541369 magnetization 

 Broyden mixing:
  rms(total) = 0.75545E+00    rms(broyden)= 0.75521E+00
  rms(prec ) = 0.10512E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1170
  0.2059  0.0280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12151.86737856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.51511562
  PAW double counting   =     19717.76401400   -19385.12330910
  entropy T*S    EENTRO =        -0.37911109
  eigenvalues    EBANDS =     -2262.56002863
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20001400 eV

  energy without entropy =     -189.82090291  energy(sigma->0) =     -190.07364364


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0319
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.2101: real time      3.2263
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2801: real time      3.3078

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) :-0.2262797E+00  (-0.3596642E+00)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.3189165 magnetization 

 Broyden mixing:
  rms(total) = 0.13637E+01    rms(broyden)= 0.13635E+01
  rms(prec ) = 0.18718E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1616
  0.4235  0.0306  0.0306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12151.89947657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.51841923
  PAW double counting   =     19717.39505736   -19384.79844042
  entropy T*S    EENTRO =        -0.36484836
  eigenvalues    EBANDS =     -2262.72768870
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.42629371 eV

  energy without entropy =     -190.06144535  energy(sigma->0) =     -190.30467759


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9927: real time      2.9975
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0629: real time      3.0792

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.8687338E-01  (-0.4390755E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.3558633 magnetization 

 Broyden mixing:
  rms(total) = 0.13959E+01    rms(broyden)= 0.13956E+01
  rms(prec ) = 0.18677E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1884
  0.6483  0.0399  0.0399  0.0255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12152.15321287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.53156476
  PAW double counting   =     19717.15169473   -19384.65294876
  entropy T*S    EENTRO =        -0.38406397
  eigenvalues    EBANDS =     -2262.45688474
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.51316710 eV

  energy without entropy =     -190.12910313  energy(sigma->0) =     -190.38514577


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0307
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      3.0295: real time      3.0406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0998: real time      3.1210

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1191576E-01  (-0.3775054E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.7206299 magnetization 

 Broyden mixing:
  rms(total) = 0.11690E+01    rms(broyden)= 0.11688E+01
  rms(prec ) = 0.16275E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1773
  0.7345  0.0456  0.0456  0.0332  0.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12152.19821713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.54829955
  PAW double counting   =     19716.96290680   -19384.58309318
  entropy T*S    EENTRO =        -0.25655057
  eigenvalues    EBANDS =     -2262.42528057
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.50125134 eV

  energy without entropy =     -190.24470077  energy(sigma->0) =     -190.41573448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8683: real time      2.9144
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9389: real time      2.9960

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.2679550E+00  (-0.1734488E+00)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.5878883 magnetization 

 Broyden mixing:
  rms(total) = 0.11972E+01    rms(broyden)= 0.11970E+01
  rms(prec ) = 0.16294E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1547
  0.7508  0.0454  0.0454  0.0329  0.0310  0.0227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12152.55259131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.55464906
  PAW double counting   =     19716.56850345   -19384.23500562
  entropy T*S    EENTRO =        -0.39583726
  eigenvalues    EBANDS =     -2261.62369842
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23329634 eV

  energy without entropy =     -189.83745908  energy(sigma->0) =     -190.10135059


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0293
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7432: real time      2.7443
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8123: real time      2.8228

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.1377103E+00  (-0.1075397E+00)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.9316367 magnetization 

 Broyden mixing:
  rms(total) = 0.39143E+00    rms(broyden)= 0.39116E+00
  rms(prec ) = 0.54120E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1477
  0.7542  0.0772  0.0772  0.0395  0.0395  0.0258  0.0203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12152.95379497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.55656777
  PAW double counting   =     19716.45171355   -19384.13676948
  entropy T*S    EENTRO =        -0.36850252
  eigenvalues    EBANDS =     -2261.09548417
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09558605 eV

  energy without entropy =     -189.72708354  energy(sigma->0) =     -189.97275188


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9401: real time      2.9416
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0129: real time      3.0252

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.9540992E-02  (-0.5690712E-01)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.8956621 magnetization 

 Broyden mixing:
  rms(total) = 0.41783E+00    rms(broyden)= 0.41775E+00
  rms(prec ) = 0.54904E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1527
  0.7171  0.2588  0.0611  0.0611  0.0388  0.0388  0.0260  0.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12152.61304527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.54857741
  PAW double counting   =     19715.49538696   -19383.13371609
  entropy T*S    EENTRO =        -0.38700245
  eigenvalues    EBANDS =     -2261.46601136
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10512705 eV

  energy without entropy =     -189.71812460  energy(sigma->0) =     -189.97612623


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9159: real time      2.9173
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9872: real time      3.0004

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.1092013E-01  (-0.3183549E-01)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6901707 magnetization 

 Broyden mixing:
  rms(total) = 0.35427E+00    rms(broyden)= 0.35420E+00
  rms(prec ) = 0.47286E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1452
  0.7012  0.2939  0.0814  0.0546  0.0546  0.0376  0.0376  0.0259  0.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12151.03336882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.52938339
  PAW double counting   =     19712.53499664   -19380.04917862
  entropy T*S    EENTRO =        -0.43572928
  eigenvalues    EBANDS =     -2263.09099397
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09420692 eV

  energy without entropy =     -189.65847764  energy(sigma->0) =     -189.94896382


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0307: real time      0.0417
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      3.0039: real time      3.0052
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0860: real time      3.0984

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.1830568E-01  (-0.1735907E-01)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.7023241 magnetization 

 Broyden mixing:
  rms(total) = 0.17604E+00    rms(broyden)= 0.17595E+00
  rms(prec ) = 0.23215E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1492
  0.6318  0.2809  0.2809  0.0635  0.0635  0.0497  0.0379  0.0379  0.0259  0.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.72459502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.52598495
  PAW double counting   =     19711.71453136   -19379.20264546
  entropy T*S    EENTRO =        -0.43660121
  eigenvalues    EBANDS =     -2263.40325962
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07590123 eV

  energy without entropy =     -189.63930003  energy(sigma->0) =     -189.93036750


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9250: real time      2.9262
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0446: real time      0.0447
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9970: real time      3.0083

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1104554E-01  (-0.1178113E-01)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.6681360 magnetization 

 Broyden mixing:
  rms(total) = 0.28549E+00    rms(broyden)= 0.28546E+00
  rms(prec ) = 0.37994E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2039
  0.7599  0.7599  0.3707  0.0720  0.0575  0.0575  0.0199  0.0259  0.0378  0.0378
  0.0434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.58915866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.52314555
  PAW double counting   =     19710.69930396   -19378.16818622
  entropy T*S    EENTRO =        -0.44243023
  eigenvalues    EBANDS =     -2263.56030494
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.08694677 eV

  energy without entropy =     -189.64451655  energy(sigma->0) =     -189.93947003


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0318
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9840: real time      2.9857
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0535: real time      3.0667

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.1236629E-01  (-0.8529645E-02)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6712730 magnetization 

 Broyden mixing:
  rms(total) = 0.11278E+00    rms(broyden)= 0.11272E+00
  rms(prec ) = 0.14712E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2003
  0.7897  0.7897  0.3645  0.1057  0.0743  0.0579  0.0579  0.0378  0.0378  0.0199
  0.0259  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.54512098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.52163448
  PAW double counting   =     19708.56722210   -19376.01601779
  entropy T*S    EENTRO =        -0.44458337
  eigenvalues    EBANDS =     -2263.60839869
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07458049 eV

  energy without entropy =     -189.62999711  energy(sigma->0) =     -189.92638603


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0315
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9162: real time      2.9189
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9860: real time      3.0000

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.3332441E-03  (-0.3389484E-02)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6674439 magnetization 

 Broyden mixing:
  rms(total) = 0.96224E-01    rms(broyden)= 0.96206E-01
  rms(prec ) = 0.12558E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2728
  1.1318  1.1318  0.4373  0.4373  0.0724  0.0577  0.0577  0.0570  0.0199  0.0259
  0.0378  0.0378  0.0426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.48277089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.52137147
  PAW double counting   =     19708.23109915   -19375.67809820
  entropy T*S    EENTRO =        -0.44681416
  eigenvalues    EBANDS =     -2263.66971837
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07424724 eV

  energy without entropy =     -189.62743308  energy(sigma->0) =     -189.92530919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0329
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8956: real time      2.8969
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9665: real time      2.9796

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.2893141E-02  (-0.4371310E-02)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6654922 magnetization 

 Broyden mixing:
  rms(total) = 0.14215E+00    rms(broyden)= 0.14213E+00
  rms(prec ) = 0.18506E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2822
  1.2839  1.2839  0.4544  0.4544  0.0729  0.0199  0.0259  0.0579  0.0579  0.0378
  0.0378  0.0659  0.0565  0.0425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.34418226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.52065007
  PAW double counting   =     19705.88156024   -19373.30817732
  entropy T*S    EENTRO =        -0.44216575
  eigenvalues    EBANDS =     -2263.83550912
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07714038 eV

  energy without entropy =     -189.63497463  energy(sigma->0) =     -189.92975180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8876: real time      2.8889
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9585: real time      2.9715

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.3980524E-02  (-0.3271829E-02)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6417425 magnetization 

 Broyden mixing:
  rms(total) = 0.71941E-01    rms(broyden)= 0.71908E-01
  rms(prec ) = 0.93152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3343
  1.5042  1.5042  0.5892  0.5892  0.3579  0.0744  0.0199  0.0259  0.0378  0.0378
  0.0581  0.0581  0.0575  0.0575  0.0424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.35758591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.51950784
  PAW double counting   =     19704.63101631   -19372.04233434
  entropy T*S    EENTRO =        -0.45222087
  eigenvalues    EBANDS =     -2263.82222664
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07315986 eV

  energy without entropy =     -189.62093899  energy(sigma->0) =     -189.92241957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0310: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9026: real time      2.9039
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9842: real time      2.9860

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.3349202E-02  (-0.2822862E-02)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6343635 magnetization 

 Broyden mixing:
  rms(total) = 0.13899E+00    rms(broyden)= 0.13897E+00
  rms(prec ) = 0.18319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3541
  1.7099  1.7099  0.6780  0.6780  0.3655  0.0743  0.0199  0.0259  0.0378  0.0378
  0.0582  0.0582  0.0424  0.0573  0.0573  0.0558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.33891051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.52052663
  PAW double counting   =     19702.81056054   -19370.21515777
  entropy T*S    EENTRO =        -0.45205710
  eigenvalues    EBANDS =     -2263.85215461
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07650906 eV

  energy without entropy =     -189.62445196  energy(sigma->0) =     -189.92582336


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8608: real time      2.8620
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9322: real time      2.9444

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.2374822E-02  (-0.3052852E-02)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6346515 magnetization 

 Broyden mixing:
  rms(total) = 0.96903E-01    rms(broyden)= 0.96871E-01
  rms(prec ) = 0.12762E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4244
  2.6172  1.5960  0.7956  0.7956  0.4772  0.4144  0.0742  0.0580  0.0580  0.0199
  0.0259  0.0378  0.0378  0.0578  0.0578  0.0424  0.0494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.38221407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.52123860
  PAW double counting   =     19700.88395440   -19368.27869112
  entropy T*S    EENTRO =        -0.45279404
  eigenvalues    EBANDS =     -2263.81631177
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07413424 eV

  energy without entropy =     -189.62134020  energy(sigma->0) =     -189.92320289


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6256: real time      2.6266
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6975: real time      2.7094

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.2940795E-03  (-0.6179353E-03)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6521197 magnetization 

 Broyden mixing:
  rms(total) = 0.84025E-01    rms(broyden)= 0.84023E-01
  rms(prec ) = 0.10992E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4861
  3.2958  1.5643  0.8847  0.8847  0.6085  0.6085  0.3831  0.0743  0.0199  0.0259
  0.0378  0.0378  0.0580  0.0580  0.0578  0.0578  0.0424  0.0497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.41748377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.52591232
  PAW double counting   =     19697.95168993   -19365.35526394
  entropy T*S    EENTRO =        -0.44817946
  eigenvalues    EBANDS =     -2263.78119900
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07384016 eV

  energy without entropy =     -189.62566070  energy(sigma->0) =     -189.92444701


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0321
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9080: real time      2.9087
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9792: real time      2.9917

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.9021027E-03  (-0.2445373E-03)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6697446 magnetization 

 Broyden mixing:
  rms(total) = 0.52906E-01    rms(broyden)= 0.52901E-01
  rms(prec ) = 0.69202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5422
  3.9500  1.3807  1.0437  1.0437  0.7082  0.7082  0.5587  0.3885  0.0743  0.0199
  0.0259  0.0378  0.0378  0.0580  0.0580  0.0578  0.0578  0.0424  0.0497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.51788380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.53006635
  PAW double counting   =     19696.14311768   -19363.55756441
  entropy T*S    EENTRO =        -0.44475804
  eigenvalues    EBANDS =     -2263.67659959
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07293806 eV

  energy without entropy =     -189.62818001  energy(sigma->0) =     -189.92468537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4827: real time      2.4872
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.5540: real time      2.5706

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.3030811E-03  (-0.1646973E-03)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6779887 magnetization 

 Broyden mixing:
  rms(total) = 0.24752E-01    rms(broyden)= 0.24745E-01
  rms(prec ) = 0.32469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5801
  4.1892  1.3206  1.2191  1.2191  0.8005  0.8005  0.5739  0.5739  0.3866  0.0743
  0.0580  0.0580  0.0199  0.0259  0.0378  0.0378  0.0578  0.0578  0.0424  0.0497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.59157448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.53231164
  PAW double counting   =     19694.90766799   -19362.32945946
  entropy T*S    EENTRO =        -0.44340759
  eigenvalues    EBANDS =     -2263.59885682
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07263497 eV

  energy without entropy =     -189.62922738  energy(sigma->0) =     -189.92483244


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0293: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8833: real time      1.8838
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9633: real time      1.9642

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2789200E-04  (-0.4584274E-04)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6781065 magnetization 

 Broyden mixing:
  rms(total) = 0.17217E-01    rms(broyden)= 0.17215E-01
  rms(prec ) = 0.22754E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  4.3009  1.5868  1.5868  1.2123  0.8945  0.8945  0.6473  0.6473  0.5372  0.3875
  0.0743  0.0199  0.0259  0.0580  0.0580  0.0378  0.0378  0.0578  0.0578  0.0424
  0.0497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.61679645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.53288147
  PAW double counting   =     19694.26560102   -19361.68964938
  entropy T*S    EENTRO =        -0.44365214
  eigenvalues    EBANDS =     -2263.57167536
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07260708 eV

  energy without entropy =     -189.62895494  energy(sigma->0) =     -189.92472304


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6668: real time      1.6753
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7383: real time      1.7580

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1158380E-04  (-0.2000883E-04)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6783920 magnetization 

 Broyden mixing:
  rms(total) = 0.12540E-01    rms(broyden)= 0.12538E-01
  rms(prec ) = 0.16771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  4.6268  1.9546  1.9546  1.0520  0.9636  0.9636  0.7359  0.7359  0.5524  0.5524
  0.3871  0.0743  0.0199  0.0259  0.0378  0.0378  0.0580  0.0580  0.0578  0.0578
  0.0424  0.0497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.62956703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.53299066
  PAW double counting   =     19693.90482936   -19361.33268543
  entropy T*S    EENTRO =        -0.44394711
  eigenvalues    EBANDS =     -2263.55489970
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07259550 eV

  energy without entropy =     -189.62864838  energy(sigma->0) =     -189.92461313


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8000: real time      2.1900
       DOS:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time      1.8323: real time      2.2321

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.9929350E-05  (-0.9837578E-05)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.6783920 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4650.72220746
  -Hartree energ DENC   =    -12150.64052201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.53300855
  PAW double counting   =     19693.60992355   -19361.04106535
  entropy T*S    EENTRO =        -0.44433709
  eigenvalues    EBANDS =     -2263.54027697
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07258557 eV

  energy without entropy =     -189.62824848  energy(sigma->0) =     -189.92447321


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8886       2 -81.8938       3 -81.8173       4 -81.8868       5 -81.8894
       6 -81.8124       7 -81.7887       8 -81.8091       9 -81.8879      10 -81.7876
      11 -81.8085      12 -81.8871      13 -88.3813      14 -88.4716      15 -89.8261
      16 -88.3949      17 -88.4524      18 -89.8276      19 -88.5505      20 -88.5476
      21 -89.5663      22 -88.5385      23 -88.5468      24 -89.5556      25 -89.0856
      26 -88.9676      27 -88.8588      28 -89.0956      29 -88.9667      30 -88.8512
 
 
 
 E-fermi :   2.5640     XC(G=0):  -6.7765     alpha+bet : -7.7536

 Fermi energy:         2.5640054791

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6465      2.00000
      2     -32.6139      2.00000
      3     -32.5756      2.00000
      4     -32.5747      2.00000
      5     -32.5304      2.00000
      6     -32.5056      2.00000
      7     -32.4916      2.00000
      8     -32.4823      2.00000
      9     -32.2077      2.00000
     10     -32.2020      2.00000
     11     -32.1595      2.00000
     12     -32.1236      2.00000
     13     -16.1766      2.00000
     14     -16.1035      2.00000
     15     -15.9597      2.00000
     16     -15.8826      2.00000
     17     -15.8141      2.00000
     18     -15.7712      2.00000
     19     -15.7536      2.00000
     20     -15.7523      2.00000
     21     -15.6537      2.00000
     22     -15.6260      2.00000
     23     -15.6071      2.00000
     24     -15.5506      2.00000
     25     -15.5186      2.00000
     26     -15.5134      2.00000
     27     -15.4957      2.00000
     28     -15.4864      2.00000
     29     -15.4503      2.00000
     30     -15.3961      2.00000
     31     -15.3888      2.00000
     32     -15.3728      2.00000
     33     -15.3656      2.00000
     34     -15.3382      2.00000
     35     -15.3250      2.00000
     36     -15.3143      2.00000
     37     -15.2966      2.00000
     38     -15.2623      2.00000
     39     -15.2210      2.00000
     40     -15.2179      2.00000
     41     -15.2030      2.00000
     42     -15.1152      2.00000
     43     -15.1107      2.00000
     44     -15.0985      2.00000
     45     -14.9573      2.00000
     46     -14.9463      2.00000
     47     -14.9139      2.00000
     48     -14.7667      2.00000
     49     -10.6403      2.00000
     50     -10.5239      2.00000
     51     -10.2736      2.00000
     52     -10.2636      2.00000
     53      -9.9433      2.00000
     54      -9.8099      2.00000
     55      -9.7330      2.00000
     56      -9.6712      2.00000
     57      -9.6558      2.00000
     58      -9.4653      2.00000
     59      -9.4515      2.00000
     60      -9.3068      2.00000
     61      -9.1145      2.00000
     62      -9.0895      2.00000
     63      -9.0482      2.00000
     64      -9.0144      2.00000
     65      -8.8369      2.00000
     66      -8.7514      2.00000
     67      -2.5511      2.00000
     68      -2.5007      2.00000
     69      -2.3273      2.00000
     70      -2.2744      2.00000
     71      -1.9878      2.00000
     72      -1.9864      2.00000
     73      -1.7681      2.00000
     74      -1.7388      2.00000
     75      -1.7012      2.00000
     76      -1.6827      2.00000
     77      -1.5218      2.00000
     78      -1.4350      2.00000
     79      -1.2508      2.00000
     80      -1.2401      2.00000
     81      -1.2176      2.00000
     82      -1.1160      2.00000
     83      -1.0398      2.00000
     84      -0.9898      2.00000
     85      -0.9389      2.00000
     86      -0.8761      2.00000
     87      -0.7606      2.00000
     88      -0.6949      2.00000
     89      -0.6837      2.00000
     90      -0.6124      2.00000
     91      -0.6028      2.00000
     92      -0.5863      2.00000
     93      -0.4948      2.00000
     94      -0.4313      2.00000
     95      -0.3695      2.00000
     96      -0.3047      2.00000
     97      -0.2524      2.00000
     98      -0.2320      2.00000
     99      -0.1854      2.00000
    100      -0.1435      2.00000
    101      -0.0841      2.00000
    102      -0.0362      2.00000
    103       0.0316      2.00000
    104       0.0552      2.00000
    105       0.1465      2.00000
    106       0.1763      2.00000
    107       0.2089      2.00000
    108       0.2230      2.00000
    109       0.3504      2.00000
    110       0.3679      2.00000
    111       0.4560      2.00000
    112       0.4699      2.00000
    113       0.5329      2.00000
    114       0.5451      2.00000
    115       0.5726      2.00000
    116       0.7669      2.00000
    117       0.8154      2.00000
    118       0.9269      2.00000
    119       1.2037      2.00000
    120       1.3100      2.00000
    121       2.0784      2.00318
    122       2.5124      1.42097
    123       2.5221      1.34620
    124       2.5618      1.01828
    125       2.5624      1.01326
    126       2.6107      0.61614
    127       2.6150      0.58385
    128       2.6209      0.53909
    129       2.6319      0.46037
    130       2.6408      0.40027
    131       2.6488      0.34885
    132       2.6582      0.29278
    133       2.6611      0.27620
    134       2.6648      0.25550
    135       2.6722      0.21658
    136       2.6770      0.19271
    137       2.6815      0.17151
    138       2.6846      0.15746
    139       2.6933      0.12025
    140       2.6951      0.11313
    141       2.7019      0.08774
    142       2.7032      0.08298
    143       2.7041      0.07999
    144       2.7121      0.05342
    145       2.7239      0.02024
    146       2.7271      0.01221
    147       2.7331     -0.00157
    148       2.7369     -0.00958
    149       2.7426     -0.02029
    150       2.7453     -0.02508
    151       2.7485     -0.03020
    152       2.7518     -0.03510

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6418      2.00000
      2     -32.6187      2.00000
      3     -32.5755      2.00000
      4     -32.5749      2.00000
      5     -32.5249      2.00000
      6     -32.5059      2.00000
      7     -32.4950      2.00000
      8     -32.4843      2.00000
      9     -32.2078      2.00000
     10     -32.2022      2.00000
     11     -32.1545      2.00000
     12     -32.1288      2.00000
     13     -16.1544      2.00000
     14     -16.0833      2.00000
     15     -15.9669      2.00000
     16     -15.9037      2.00000
     17     -15.7897      2.00000
     18     -15.7618      2.00000
     19     -15.7450      2.00000
     20     -15.7186      2.00000
     21     -15.6199      2.00000
     22     -15.6159      2.00000
     23     -15.5975      2.00000
     24     -15.5803      2.00000
     25     -15.5322      2.00000
     26     -15.5153      2.00000
     27     -15.5077      2.00000
     28     -15.4864      2.00000
     29     -15.4510      2.00000
     30     -15.4113      2.00000
     31     -15.3910      2.00000
     32     -15.3750      2.00000
     33     -15.3627      2.00000
     34     -15.3507      2.00000
     35     -15.3403      2.00000
     36     -15.3018      2.00000
     37     -15.2971      2.00000
     38     -15.2579      2.00000
     39     -15.2334      2.00000
     40     -15.2026      2.00000
     41     -15.1919      2.00000
     42     -15.1256      2.00000
     43     -15.1169      2.00000
     44     -15.0919      2.00000
     45     -14.9866      2.00000
     46     -14.9820      2.00000
     47     -14.9044      2.00000
     48     -14.8121      2.00000
     49     -10.5832      2.00000
     50     -10.5077      2.00000
     51     -10.2597      2.00000
     52     -10.2532      2.00000
     53      -9.9140      2.00000
     54      -9.8176      2.00000
     55      -9.7310      2.00000
     56      -9.6901      2.00000
     57      -9.6292      2.00000
     58      -9.4497      2.00000
     59      -9.4157      2.00000
     60      -9.3080      2.00000
     61      -9.1539      2.00000
     62      -9.0806      2.00000
     63      -9.0387      2.00000
     64      -9.0252      2.00000
     65      -8.8833      2.00000
     66      -8.8106      2.00000
     67      -2.6013      2.00000
     68      -2.5238      2.00000
     69      -2.2709      2.00000
     70      -2.2361      2.00000
     71      -2.0164      2.00000
     72      -1.9717      2.00000
     73      -1.7991      2.00000
     74      -1.7886      2.00000
     75      -1.7507      2.00000
     76      -1.6351      2.00000
     77      -1.4885      2.00000
     78      -1.4615      2.00000
     79      -1.2986      2.00000
     80      -1.2944      2.00000
     81      -1.2132      2.00000
     82      -1.2031      2.00000
     83      -1.1128      2.00000
     84      -0.9994      2.00000
     85      -0.9132      2.00000
     86      -0.8392      2.00000
     87      -0.7954      2.00000
     88      -0.7640      2.00000
     89      -0.7439      2.00000
     90      -0.6846      2.00000
     91      -0.5713      2.00000
     92      -0.5620      2.00000
     93      -0.5206      2.00000
     94      -0.5089      2.00000
     95      -0.3931      2.00000
     96      -0.3666      2.00000
     97      -0.2279      2.00000
     98      -0.1861      2.00000
     99      -0.1587      2.00000
    100      -0.0904      2.00000
    101      -0.0203      2.00000
    102       0.0045      2.00000
    103       0.0772      2.00000
    104       0.0888      2.00000
    105       0.1623      2.00000
    106       0.1711      2.00000
    107       0.2031      2.00000
    108       0.2929      2.00000
    109       0.3332      2.00000
    110       0.3574      2.00000
    111       0.3957      2.00000
    112       0.4578      2.00000
    113       0.5817      2.00000
    114       0.5854      2.00000
    115       0.7440      2.00000
    116       0.8056      2.00000
    117       0.8658      2.00000
    118       0.9939      2.00000
    119       1.1481      2.00000
    120       1.2553      2.00000
    121       2.2306      2.04001
    122       2.4777      1.66071
    123       2.5047      1.47824
    124       2.5733      0.92180
    125       2.5784      0.87887
    126       2.6082      0.63606
    127       2.6119      0.60711
    128       2.6255      0.50557
    129       2.6327      0.45476
    130       2.6416      0.39520
    131       2.6507      0.33739
    132       2.6568      0.30073
    133       2.6654      0.25201
    134       2.6688      0.23410
    135       2.6694      0.23087
    136       2.6788      0.18404
    137       2.6825      0.16660
    138       2.6830      0.16445
    139       2.6881      0.14211
    140       2.6930      0.12169
    141       2.6989      0.09887
    142       2.7030      0.08371
    143       2.7113      0.05600
    144       2.7153      0.04389
    145       2.7197      0.03138
    146       2.7301      0.00516
    147       2.7305      0.00424
    148       2.7368     -0.00930
    149       2.7385     -0.01271
    150       2.7425     -0.02017
    151       2.7468     -0.02747
    152       2.7499     -0.03241

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6317      2.00000
      2     -32.6287      2.00000
      3     -32.5754      2.00000
      4     -32.5750      2.00000
      5     -32.5152      2.00000
      6     -32.5084      2.00000
      7     -32.5011      2.00000
      8     -32.4854      2.00000
      9     -32.2079      2.00000
     10     -32.2022      2.00000
     11     -32.1449      2.00000
     12     -32.1385      2.00000
     13     -16.1057      2.00000
     14     -16.1031      2.00000
     15     -15.9437      2.00000
     16     -15.9379      2.00000
     17     -15.7585      2.00000
     18     -15.7540      2.00000
     19     -15.6861      2.00000
     20     -15.6810      2.00000
     21     -15.6416      2.00000
     22     -15.6405      2.00000
     23     -15.5723      2.00000
     24     -15.5703      2.00000
     25     -15.5434      2.00000
     26     -15.5415      2.00000
     27     -15.5074      2.00000
     28     -15.5050      2.00000
     29     -15.4314      2.00000
     30     -15.4292      2.00000
     31     -15.4015      2.00000
     32     -15.3954      2.00000
     33     -15.3714      2.00000
     34     -15.3602      2.00000
     35     -15.3379      2.00000
     36     -15.3324      2.00000
     37     -15.2814      2.00000
     38     -15.2766      2.00000
     39     -15.1847      2.00000
     40     -15.1823      2.00000
     41     -15.1509      2.00000
     42     -15.1486      2.00000
     43     -15.0997      2.00000
     44     -15.0943      2.00000
     45     -15.0457      2.00000
     46     -15.0417      2.00000
     47     -14.8761      2.00000
     48     -14.8702      2.00000
     49     -10.5097      2.00000
     50     -10.5077      2.00000
     51     -10.2479      2.00000
     52     -10.2429      2.00000
     53      -9.8445      2.00000
     54      -9.8376      2.00000
     55      -9.7309      2.00000
     56      -9.7295      2.00000
     57      -9.5364      2.00000
     58      -9.5288      2.00000
     59      -9.3418      2.00000
     60      -9.3333      2.00000
     61      -9.1277      2.00000
     62      -9.1226      2.00000
     63      -9.0328      2.00000
     64      -9.0258      2.00000
     65      -8.9110      2.00000
     66      -8.8995      2.00000
     67      -2.5994      2.00000
     68      -2.5929      2.00000
     69      -2.1683      2.00000
     70      -2.1611      2.00000
     71      -2.0717      2.00000
     72      -2.0692      2.00000
     73      -1.8294      2.00000
     74      -1.8223      2.00000
     75      -1.6677      2.00000
     76      -1.6607      2.00000
     77      -1.5183      2.00000
     78      -1.5117      2.00000
     79      -1.3229      2.00000
     80      -1.3167      2.00000
     81      -1.2616      2.00000
     82      -1.2511      2.00000
     83      -1.0681      2.00000
     84      -1.0613      2.00000
     85      -0.9403      2.00000
     86      -0.9357      2.00000
     87      -0.8045      2.00000
     88      -0.8002      2.00000
     89      -0.7396      2.00000
     90      -0.7242      2.00000
     91      -0.6014      2.00000
     92      -0.5976      2.00000
     93      -0.4763      2.00000
     94      -0.4698      2.00000
     95      -0.3280      2.00000
     96      -0.3185      2.00000
     97      -0.2045      2.00000
     98      -0.2007      2.00000
     99      -0.0908      2.00000
    100      -0.0815      2.00000
    101      -0.0572      2.00000
    102      -0.0529      2.00000
    103       0.0304      2.00000
    104       0.0393      2.00000
    105       0.1647      2.00000
    106       0.1697      2.00000
    107       0.2624      2.00000
    108       0.2678      2.00000
    109       0.3943      2.00000
    110       0.3985      2.00000
    111       0.5271      2.00000
    112       0.5428      2.00000
    113       0.6148      2.00000
    114       0.6250      2.00000
    115       0.7588      2.00000
    116       0.7682      2.00000
    117       0.9460      2.00000
    118       0.9618      2.00000
    119       1.1948      2.00000
    120       1.2044      2.00000
    121       2.4192      1.93607
    122       2.4208      1.93068
    123       2.5325      1.26300
    124       2.5336      1.25374
    125       2.5796      0.86840
    126       2.5799      0.86576
    127       2.6233      0.52200
    128       2.6238      0.51794
    129       2.6371      0.42495
    130       2.6374      0.42312
    131       2.6479      0.35426
    132       2.6485      0.35056
    133       2.6661      0.24854
    134       2.6665      0.24630
    135       2.6759      0.19817
    136       2.6759      0.19791
    137       2.6801      0.17805
    138       2.6808      0.17446
    139       2.6934      0.11986
    140       2.6944      0.11597
    141       2.7050      0.07684
    142       2.7052      0.07611
    143       2.7132      0.05014
    144       2.7138      0.04851
    145       2.7273      0.01176
    146       2.7277      0.01083
    147       2.7331     -0.00164
    148       2.7338     -0.00313
    149       2.7375     -0.01064
    150       2.7396     -0.01471
    151       2.7447     -0.02403
    152       2.7456     -0.02546

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6464      2.00000
      2     -32.6140      2.00000
      3     -32.5756      2.00000
      4     -32.5748      2.00000
      5     -32.5304      2.00000
      6     -32.5056      2.00000
      7     -32.4917      2.00000
      8     -32.4822      2.00000
      9     -32.2078      2.00000
     10     -32.2020      2.00000
     11     -32.1594      2.00000
     12     -32.1236      2.00000
     13     -16.1767      2.00000
     14     -16.1032      2.00000
     15     -15.9600      2.00000
     16     -15.8819      2.00000
     17     -15.8125      2.00000
     18     -15.7681      2.00000
     19     -15.7561      2.00000
     20     -15.7410      2.00000
     21     -15.6591      2.00000
     22     -15.6369      2.00000
     23     -15.6051      2.00000
     24     -15.5919      2.00000
     25     -15.5103      2.00000
     26     -15.5027      2.00000
     27     -15.4893      2.00000
     28     -15.4584      2.00000
     29     -15.4291      2.00000
     30     -15.4043      2.00000
     31     -15.3915      2.00000
     32     -15.3862      2.00000
     33     -15.3717      2.00000
     34     -15.3547      2.00000
     35     -15.3329      2.00000
     36     -15.3292      2.00000
     37     -15.2759      2.00000
     38     -15.2714      2.00000
     39     -15.2112      2.00000
     40     -15.2000      2.00000
     41     -15.1907      2.00000
     42     -15.1163      2.00000
     43     -15.1089      2.00000
     44     -15.1048      2.00000
     45     -14.9578      2.00000
     46     -14.9486      2.00000
     47     -14.9203      2.00000
     48     -14.7668      2.00000
     49     -10.6200      2.00000
     50     -10.5405      2.00000
     51     -10.2859      2.00000
     52     -10.2567      2.00000
     53      -9.9566      2.00000
     54      -9.8014      2.00000
     55      -9.7543      2.00000
     56      -9.6585      2.00000
     57      -9.6380      2.00000
     58      -9.4923      2.00000
     59      -9.3862      2.00000
     60      -9.3434      2.00000
     61      -9.1277      2.00000
     62      -9.0793      2.00000
     63      -9.0550      2.00000
     64      -9.0059      2.00000
     65      -8.8360      2.00000
     66      -8.7553      2.00000
     67      -2.5471      2.00000
     68      -2.5047      2.00000
     69      -2.3255      2.00000
     70      -2.2753      2.00000
     71      -2.0048      2.00000
     72      -1.9685      2.00000
     73      -1.7856      2.00000
     74      -1.7488      2.00000
     75      -1.7210      2.00000
     76      -1.5751      2.00000
     77      -1.4686      2.00000
     78      -1.4499      2.00000
     79      -1.3564      2.00000
     80      -1.2702      2.00000
     81      -1.1829      2.00000
     82      -1.1145      2.00000
     83      -1.0578      2.00000
     84      -0.9811      2.00000
     85      -0.9480      2.00000
     86      -0.8520      2.00000
     87      -0.8442      2.00000
     88      -0.7773      2.00000
     89      -0.6729      2.00000
     90      -0.6676      2.00000
     91      -0.5639      2.00000
     92      -0.5231      2.00000
     93      -0.4314      2.00000
     94      -0.3780      2.00000
     95      -0.3196      2.00000
     96      -0.3116      2.00000
     97      -0.2990      2.00000
     98      -0.2144      2.00000
     99      -0.2027      2.00000
    100      -0.1398      2.00000
    101      -0.1020      2.00000
    102       0.0000      2.00000
    103       0.0411      2.00000
    104       0.0451      2.00000
    105       0.1411      2.00000
    106       0.1861      2.00000
    107       0.2267      2.00000
    108       0.2691      2.00000
    109       0.3212      2.00000
    110       0.3477      2.00000
    111       0.4195      2.00000
    112       0.4306      2.00000
    113       0.5524      2.00000
    114       0.5573      2.00000
    115       0.5773      2.00000
    116       0.7657      2.00000
    117       0.7917      2.00000
    118       0.9446      2.00000
    119       1.2168      2.00000
    120       1.2839      2.00000
    121       2.0863      2.00375
    122       2.5124      1.42086
    123       2.5239      1.33222
    124       2.5602      1.03200
    125       2.5621      1.01645
    126       2.6047      0.66336
    127       2.6191      0.55248
    128       2.6299      0.47453
    129       2.6315      0.46321
    130       2.6386      0.41481
    131       2.6554      0.30888
    132       2.6566      0.30204
    133       2.6578      0.29457
    134       2.6648      0.25556
    135       2.6744      0.20522
    136       2.6781      0.18747
    137       2.6812      0.17270
    138       2.6827      0.16580
    139       2.6847      0.15671
    140       2.6904      0.13216
    141       2.7023      0.08633
    142       2.7050      0.07691
    143       2.7082      0.06615
    144       2.7098      0.06073
    145       2.7187      0.03420
    146       2.7262      0.01436
    147       2.7369     -0.00948
    148       2.7409     -0.01718
    149       2.7431     -0.02113
    150       2.7483     -0.02992
    151       2.7503     -0.03302
    152       2.7555     -0.04029

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6417      2.00000
      2     -32.6187      2.00000
      3     -32.5755      2.00000
      4     -32.5749      2.00000
      5     -32.5249      2.00000
      6     -32.5059      2.00000
      7     -32.4950      2.00000
      8     -32.4843      2.00000
      9     -32.2078      2.00000
     10     -32.2021      2.00000
     11     -32.1545      2.00000
     12     -32.1288      2.00000
     13     -16.1545      2.00000
     14     -16.0828      2.00000
     15     -15.9675      2.00000
     16     -15.9035      2.00000
     17     -15.7884      2.00000
     18     -15.7554      2.00000
     19     -15.7501      2.00000
     20     -15.7102      2.00000
     21     -15.6224      2.00000
     22     -15.6133      2.00000
     23     -15.5975      2.00000
     24     -15.5931      2.00000
     25     -15.5547      2.00000
     26     -15.5232      2.00000
     27     -15.5202      2.00000
     28     -15.4486      2.00000
     29     -15.4314      2.00000
     30     -15.4010      2.00000
     31     -15.3937      2.00000
     32     -15.3870      2.00000
     33     -15.3765      2.00000
     34     -15.3566      2.00000
     35     -15.3382      2.00000
     36     -15.3167      2.00000
     37     -15.2727      2.00000
     38     -15.2661      2.00000
     39     -15.2275      2.00000
     40     -15.1960      2.00000
     41     -15.1872      2.00000
     42     -15.1244      2.00000
     43     -15.1183      2.00000
     44     -15.0945      2.00000
     45     -14.9880      2.00000
     46     -14.9836      2.00000
     47     -14.9083      2.00000
     48     -14.8119      2.00000
     49     -10.5708      2.00000
     50     -10.5176      2.00000
     51     -10.2648      2.00000
     52     -10.2496      2.00000
     53      -9.9188      2.00000
     54      -9.8305      2.00000
     55      -9.7281      2.00000
     56      -9.6939      2.00000
     57      -9.6089      2.00000
     58      -9.4686      2.00000
     59      -9.3685      2.00000
     60      -9.3329      2.00000
     61      -9.1663      2.00000
     62      -9.0713      2.00000
     63      -9.0431      2.00000
     64      -9.0204      2.00000
     65      -8.8831      2.00000
     66      -8.8145      2.00000
     67      -2.5980      2.00000
     68      -2.5316      2.00000
     69      -2.2589      2.00000
     70      -2.2404      2.00000
     71      -2.0062      2.00000
     72      -1.9772      2.00000
     73      -1.8233      2.00000
     74      -1.7996      2.00000
     75      -1.7534      2.00000
     76      -1.5793      2.00000
     77      -1.4692      2.00000
     78      -1.4214      2.00000
     79      -1.3337      2.00000
     80      -1.3060      2.00000
     81      -1.2451      2.00000
     82      -1.1962      2.00000
     83      -1.1036      2.00000
     84      -1.0013      2.00000
     85      -0.9254      2.00000
     86      -0.9045      2.00000
     87      -0.8024      2.00000
     88      -0.7806      2.00000
     89      -0.7539      2.00000
     90      -0.7160      2.00000
     91      -0.6284      2.00000
     92      -0.5603      2.00000
     93      -0.4677      2.00000
     94      -0.4323      2.00000
     95      -0.3381      2.00000
     96      -0.3152      2.00000
     97      -0.2835      2.00000
     98      -0.1410      2.00000
     99      -0.1356      2.00000
    100      -0.1061      2.00000
    101      -0.0435      2.00000
    102       0.0059      2.00000
    103       0.0799      2.00000
    104       0.1222      2.00000
    105       0.1841      2.00000
    106       0.1925      2.00000
    107       0.2163      2.00000
    108       0.2693      2.00000
    109       0.3003      2.00000
    110       0.3169      2.00000
    111       0.3818      2.00000
    112       0.4809      2.00000
    113       0.5215      2.00000
    114       0.5839      2.00000
    115       0.7403      2.00000
    116       0.8097      2.00000
    117       0.8511      2.00000
    118       1.0038      2.00000
    119       1.1783      2.00000
    120       1.2516      2.00000
    121       2.2340      2.04156
    122       2.4883      1.59253
    123       2.4954      1.54421
    124       2.5705      0.94481
    125       2.5805      0.86074
    126       2.6037      0.67141
    127       2.6081      0.63708
    128       2.6315      0.46342
    129       2.6337      0.44798
    130       2.6453      0.37122
    131       2.6460      0.36684
    132       2.6608      0.27774
    133       2.6638      0.26108
    134       2.6713      0.22102
    135       2.6721      0.21707
    136       2.6767      0.19419
    137       2.6793      0.18145
    138       2.6863      0.14971
    139       2.6905      0.13182
    140       2.6964      0.10840
    141       2.6974      0.10452
    142       2.7049      0.07723
    143       2.7050      0.07669
    144       2.7177      0.03700
    145       2.7194      0.03203
    146       2.7268      0.01296
    147       2.7282      0.00967
    148       2.7333     -0.00208
    149       2.7386     -0.01290
    150       2.7460     -0.02614
    151       2.7478     -0.02905
    152       2.7501     -0.03272

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6316      2.00000
      2     -32.6286      2.00000
      3     -32.5753      2.00000
      4     -32.5750      2.00000
      5     -32.5151      2.00000
      6     -32.5084      2.00000
      7     -32.5011      2.00000
      8     -32.4854      2.00000
      9     -32.2078      2.00000
     10     -32.2022      2.00000
     11     -32.1449      2.00000
     12     -32.1385      2.00000
     13     -16.1054      2.00000
     14     -16.1028      2.00000
     15     -15.9442      2.00000
     16     -15.9384      2.00000
     17     -15.7557      2.00000
     18     -15.7511      2.00000
     19     -15.6848      2.00000
     20     -15.6795      2.00000
     21     -15.6413      2.00000
     22     -15.6391      2.00000
     23     -15.5774      2.00000
     24     -15.5746      2.00000
     25     -15.5541      2.00000
     26     -15.5521      2.00000
     27     -15.4995      2.00000
     28     -15.4978      2.00000
     29     -15.4364      2.00000
     30     -15.4347      2.00000
     31     -15.4011      2.00000
     32     -15.3944      2.00000
     33     -15.3714      2.00000
     34     -15.3609      2.00000
     35     -15.3350      2.00000
     36     -15.3295      2.00000
     37     -15.2707      2.00000
     38     -15.2647      2.00000
     39     -15.1823      2.00000
     40     -15.1795      2.00000
     41     -15.1587      2.00000
     42     -15.1562      2.00000
     43     -15.0993      2.00000
     44     -15.0942      2.00000
     45     -15.0465      2.00000
     46     -15.0424      2.00000
     47     -14.8770      2.00000
     48     -14.8710      2.00000
     49     -10.5094      2.00000
     50     -10.5074      2.00000
     51     -10.2479      2.00000
     52     -10.2429      2.00000
     53      -9.8461      2.00000
     54      -9.8394      2.00000
     55      -9.7304      2.00000
     56      -9.7288      2.00000
     57      -9.5366      2.00000
     58      -9.5297      2.00000
     59      -9.3381      2.00000
     60      -9.3297      2.00000
     61      -9.1289      2.00000
     62      -9.1233      2.00000
     63      -9.0336      2.00000
     64      -9.0262      2.00000
     65      -8.9119      2.00000
     66      -8.9002      2.00000
     67      -2.6011      2.00000
     68      -2.5947      2.00000
     69      -2.1744      2.00000
     70      -2.1670      2.00000
     71      -2.0624      2.00000
     72      -2.0602      2.00000
     73      -1.8290      2.00000
     74      -1.8212      2.00000
     75      -1.6888      2.00000
     76      -1.6824      2.00000
     77      -1.4617      2.00000
     78      -1.4580      2.00000
     79      -1.3458      2.00000
     80      -1.3441      2.00000
     81      -1.2550      2.00000
     82      -1.2413      2.00000
     83      -1.0203      2.00000
     84      -1.0172      2.00000
     85      -0.9666      2.00000
     86      -0.9644      2.00000
     87      -0.8587      2.00000
     88      -0.8578      2.00000
     89      -0.7792      2.00000
     90      -0.7739      2.00000
     91      -0.6115      2.00000
     92      -0.5981      2.00000
     93      -0.4622      2.00000
     94      -0.4597      2.00000
     95      -0.2920      2.00000
     96      -0.2820      2.00000
     97      -0.1725      2.00000
     98      -0.1671      2.00000
     99      -0.0836      2.00000
    100      -0.0756      2.00000
    101      -0.0478      2.00000
    102      -0.0451      2.00000
    103       0.0369      2.00000
    104       0.0409      2.00000
    105       0.1791      2.00000
    106       0.1860      2.00000
    107       0.2719      2.00000
    108       0.2838      2.00000
    109       0.3594      2.00000
    110       0.3630      2.00000
    111       0.5267      2.00000
    112       0.5377      2.00000
    113       0.5833      2.00000
    114       0.5955      2.00000
    115       0.7485      2.00000
    116       0.7577      2.00000
    117       0.9545      2.00000
    118       0.9707      2.00000
    119       1.2031      2.00000
    120       1.2132      2.00000
    121       2.4232      1.92265
    122       2.4246      1.91771
    123       2.5282      1.29766
    124       2.5291      1.29055
    125       2.5840      0.83167
    126       2.5848      0.82518
    127       2.6147      0.58625
    128       2.6158      0.57756
    129       2.6372      0.42402
    130       2.6379      0.41957
    131       2.6511      0.33465
    132       2.6516      0.33155
    133       2.6711      0.22232
    134       2.6713      0.22104
    135       2.6758      0.19835
    136       2.6762      0.19645
    137       2.6836      0.16172
    138       2.6842      0.15903
    139       2.6907      0.13094
    140       2.6911      0.12933
    141       2.7028      0.08464
    142       2.7037      0.08132
    143       2.7134      0.04963
    144       2.7139      0.04812
    145       2.7241      0.01963
    146       2.7247      0.01819
    147       2.7331     -0.00146
    148       2.7345     -0.00458
    149       2.7380     -0.01165
    150       2.7389     -0.01350
    151       2.7498     -0.03216
    152       2.7514     -0.03452


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.353 -18.241   0.037  -0.137   0.040  -0.023   0.083  -0.024
-18.241   9.380  -0.018   0.066  -0.019   0.014  -0.051   0.015
  0.037  -0.018  13.377   0.001   0.002  -6.376  -0.002  -0.001
 -0.137   0.066   0.001  13.370   0.002  -0.002  -6.358  -0.004
  0.040  -0.019   0.002   0.002  13.367  -0.001  -0.004  -6.362
 -0.023   0.014  -6.376  -0.002  -0.001  14.251   0.003   0.003
  0.083  -0.051  -0.002  -6.358  -0.004   0.003  14.235   0.003
 -0.024   0.015  -0.001  -0.004  -6.362   0.003   0.003  14.236
  0.002   0.000   0.015  -0.002   0.010  -0.007   0.000  -0.006
  0.002  -0.000  -0.041   0.011  -0.002   0.019  -0.006   0.000
 -0.000   0.000  -0.007  -0.052  -0.008   0.004   0.023   0.003
  0.001  -0.000  -0.002   0.013  -0.044   0.000  -0.006   0.019
 -0.004   0.001  -0.013  -0.001   0.011   0.007   0.000  -0.005
 -0.004  -0.000  -0.029   0.003  -0.020   0.014  -0.001   0.012
 -0.003   0.000   0.079  -0.022   0.003  -0.040   0.013  -0.001
  0.002  -0.001   0.013   0.100   0.015  -0.008  -0.049  -0.007
 -0.002   0.001   0.003  -0.024   0.083  -0.001   0.012  -0.041
  0.008  -0.002   0.025   0.002  -0.021  -0.014  -0.001   0.010
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010  -0.000   0.004   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.008  -0.003   0.002  -0.001   0.001
 -0.000   0.001   0.004   0.006  -0.007  -0.001  -0.002  -0.000
  0.002  -0.000   0.001  -0.000   0.006   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010  -0.000   0.003   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.007  -0.003   0.002  -0.000   0.001
 -0.000   0.001   0.003   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.001  -0.000   0.006   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.001   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.981  -0.049   0.002  -0.009   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.049   0.602  -0.005  -0.147   0.029   0.001   0.027  -0.004  -0.015  -0.008  -0.056   0.081  -0.033  -0.003  -0.005  -0.009
  0.002  -0.005   2.021  -0.003  -0.007  -0.009   0.002   0.004   0.013  -0.079   0.012  -0.034   0.021  -0.001  -0.006   0.002
 -0.009  -0.147  -0.003   2.004   0.003   0.002   0.002  -0.003  -0.033   0.002  -0.087  -0.009  -0.002  -0.004  -0.002  -0.006
  0.003   0.029  -0.007   0.003   2.020   0.004  -0.003  -0.008  -0.002  -0.034  -0.033  -0.084   0.031  -0.002  -0.004  -0.002
 -0.001   0.001  -0.009   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.020  -0.004   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.027   0.002   0.002  -0.003  -0.000   0.004   0.001   0.013  -0.003   0.021   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.008  -0.001   0.001   0.006  -0.000   0.013   0.012   0.023  -0.008  -0.000   0.002   0.002
  0.007  -0.015   0.013  -0.033  -0.002  -0.005   0.013  -0.000   0.365  -0.024   0.106   0.055   0.028   0.053  -0.004   0.019
  0.003  -0.008  -0.079   0.002  -0.034   0.020  -0.003   0.013  -0.024   0.339  -0.021   0.117   0.052  -0.004   0.050  -0.003
  0.012  -0.056   0.012  -0.087  -0.033  -0.004   0.021   0.012   0.106  -0.021   0.361   0.031   0.045   0.020  -0.003   0.048
 -0.006   0.081  -0.034  -0.009  -0.084   0.013   0.006   0.023   0.055   0.117   0.031   0.350   0.070   0.006   0.020   0.006
  0.001  -0.033   0.021  -0.002   0.031  -0.005   0.001  -0.008   0.028   0.052   0.045   0.070   0.479   0.005   0.010   0.005
  0.002  -0.003  -0.001  -0.004  -0.002  -0.001   0.002  -0.000   0.053  -0.004   0.020   0.006   0.005   0.008  -0.001   0.003
  0.001  -0.005  -0.006  -0.002  -0.004   0.003  -0.001   0.002  -0.004   0.050  -0.003   0.020   0.010  -0.001   0.008  -0.001
  0.001  -0.009   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.003   0.048   0.006   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.006   0.019   0.006   0.051   0.013   0.001   0.003   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.011   0.005   0.013   0.067   0.001   0.002   0.001
 -0.013   0.031  -0.024   0.027  -0.065   0.012  -0.016   0.006  -0.147  -0.013  -0.153  -0.161  -0.279  -0.022  -0.004  -0.022
  0.033  -0.446   0.001  -0.008   0.001   0.013  -0.035  -0.009  -0.346   0.040  -0.162  -0.069   0.035  -0.054   0.010  -0.024
 -0.007   0.146  -0.151  -0.027   0.076   0.022   0.010  -0.040  -0.001  -0.356   0.013  -0.249  -0.237   0.001  -0.061   0.003
 -0.001   0.110   0.022  -0.156  -0.027  -0.008   0.019   0.005   0.175  -0.007  -0.117  -0.014  -0.012   0.026  -0.004  -0.017
  0.018  -0.268   0.079   0.062  -0.130  -0.041  -0.017   0.011  -0.062  -0.260  -0.047  -0.399  -0.273  -0.009  -0.042  -0.007
  0.002  -0.035   0.055  -0.003   0.081  -0.027  -0.001  -0.031   0.027  -0.228  -0.015  -0.259  -0.237   0.004  -0.039  -0.002
 -0.017  -0.008   0.125   0.036  -0.005  -0.031  -0.019  -0.002  -0.149   0.187  -0.132   0.014   0.423  -0.027   0.033  -0.019
  0.013  -0.018   0.042  -0.032   0.073  -0.019   0.018  -0.008   0.206   0.027   0.153   0.189   0.301   0.028   0.005   0.023
 -0.037   0.487   0.000  -0.002  -0.011  -0.014   0.040   0.013   0.383  -0.056   0.183   0.084  -0.032   0.062  -0.012   0.027
  0.008  -0.157   0.181   0.033  -0.092  -0.031  -0.012   0.045   0.034   0.418  -0.042   0.290   0.249   0.001   0.070  -0.005
  0.000  -0.096  -0.023   0.172   0.035   0.008  -0.022  -0.007  -0.212   0.016   0.165  -0.001   0.005  -0.031   0.005   0.024
 -0.021   0.300  -0.092  -0.068   0.146   0.045   0.018  -0.014   0.097   0.283  -0.005   0.470   0.299   0.013   0.046   0.004
 -0.002   0.052  -0.065   0.004  -0.097   0.031   0.001   0.036  -0.017   0.277   0.014   0.304   0.247  -0.004   0.045   0.002
  0.017   0.013  -0.144  -0.041   0.001   0.037   0.021   0.003   0.195  -0.204   0.120   0.008  -0.526   0.032  -0.036   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0566: real time      0.0581
    FORLOC:  cpu time      0.0021: real time      0.0036
    FORNL :  cpu time      0.8241: real time      0.8747
    STRESS:  cpu time      1.2513: real time      1.3289
    FORCOR:  cpu time      0.0318: real time      0.0318
    FORHAR:  cpu time      0.0133: real time      0.0133
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5363.22988  5229.86040-15243.85832    -2.07157     4.59838   239.05842
  Hartree 10158.46291 10048.69560 -8056.87300    -0.70091     3.01690   123.25110
  E(xc)   -1031.13577 -1031.64696 -1034.92094    -0.00573     0.01341     0.70490
  Local  -20480.65736-20229.12034 18359.89313     2.78295    -7.66392  -363.81440
  n-local  2084.15514  2086.54865  2096.39780     0.08306    -0.06188    -2.71392
  augment  -547.84912  -545.07508  -543.53644    -0.01818    -0.03358    -0.46343
  Kinetic  3933.28276  3915.10565  3908.96250    -0.31211     0.04543     4.32746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.80092   -11.92142    -0.22461    -0.24249    -0.08527     0.35012
  in kB      -8.68513   -15.22427    -0.28684    -0.30967    -0.10889     0.44712
  external pressure =       -8.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.533E+02 -.761E+02 0.647E+03   0.511E+02 0.746E+02 -.640E+03   0.178E+01 0.221E+01 -.629E+01   -.106E-01 0.806E-01 0.641E-01
   -.982E+02 -.871E+02 -.634E+03   0.940E+02 0.877E+02 0.628E+03   0.419E+01 -.700E+00 0.573E+01   -.154E-01 0.914E-01 0.238E-01
   0.901E+02 -.478E+02 -.112E+02   -.870E+02 0.503E+02 0.872E+01   -.315E+01 -.254E+01 0.242E+01   0.845E-02 0.444E-01 0.452E-01
   -.540E+02 0.766E+02 0.650E+03   0.519E+02 -.750E+02 -.643E+03   0.173E+01 -.223E+01 -.643E+01   -.434E-02 -.398E-01 0.341E-01
   -.984E+02 0.896E+02 -.634E+03   0.943E+02 -.901E+02 0.628E+03   0.408E+01 0.455E+00 0.588E+01   -.787E-02 -.654E-01 -.351E-01
   0.922E+02 0.439E+02 -.106E+02   -.889E+02 -.465E+02 0.823E+01   -.326E+01 0.269E+01 0.241E+01   0.136E-01 -.583E-01 -.121E-01
   0.164E+02 -.204E+02 0.687E+03   -.157E+02 0.197E+02 -.680E+03   -.658E+00 0.404E+00 -.646E+01   -.230E-01 -.105E+00 -.457E-02
   0.308E+02 0.151E+02 -.602E+03   -.292E+02 -.153E+02 0.596E+03   -.165E+01 0.210E+00 0.653E+01   -.754E-02 -.317E-01 -.145E-01
   0.215E+02 0.520E+01 -.418E+02   -.212E+02 -.471E+01 0.396E+02   -.246E+00 -.551E+00 0.201E+01   -.213E-01 0.747E-01 0.466E-01
   0.160E+02 0.173E+02 0.688E+03   -.153E+02 -.165E+02 -.680E+03   -.643E+00 -.325E+00 -.651E+01   0.656E-02 -.390E-01 0.854E-02
   0.283E+02 -.143E+02 -.602E+03   -.268E+02 0.146E+02 0.596E+03   -.149E+01 -.325E+00 0.646E+01   0.938E-03 -.243E-01 -.294E-01
   0.243E+02 0.120E+01 -.388E+02   -.239E+02 -.167E+01 0.366E+02   -.418E+00 0.417E+00 0.215E+01   0.301E-02 0.216E-01 0.351E-01
   0.394E+01 -.534E+02 0.366E+03   -.366E+01 0.538E+02 -.366E+03   0.360E+00 -.774E+00 -.160E+00   -.435E-01 0.109E+00 0.842E-01
   0.637E+01 -.749E+02 -.356E+03   -.621E+01 0.745E+02 0.356E+03   -.182E+00 0.316E+00 0.489E+00   -.265E-01 0.411E-01 -.586E-01
   0.441E+01 -.145E+02 0.119E+02   -.464E+01 0.143E+02 -.115E+02   0.220E+00 0.317E+00 -.412E+00   -.284E-01 -.250E-01 -.186E-01
   0.247E+01 0.552E+02 0.367E+03   -.228E+01 -.556E+02 -.367E+03   0.409E+00 0.768E+00 -.258E+00   0.167E-01 -.111E-01 0.836E-01
   0.624E+01 0.750E+02 -.359E+03   -.610E+01 -.747E+02 0.358E+03   -.159E+00 -.211E+00 0.478E+00   0.102E-01 -.377E-01 -.715E-01
   0.492E+01 0.141E+02 0.120E+02   -.523E+01 -.138E+02 -.116E+02   0.256E+00 -.328E+00 -.402E+00   0.283E-01 -.283E-01 -.206E-01
   0.492E+02 0.368E+02 0.372E+03   -.502E+02 -.362E+02 -.372E+03   0.158E+01 -.737E-01 -.644E+00   -.113E-01 -.334E-01 0.334E-01
   0.909E+02 0.564E+02 -.375E+03   -.905E+02 -.561E+02 0.375E+03   -.390E+00 -.142E+00 0.444E+00   -.116E-01 -.292E-01 -.173E-01
   -.205E+02 0.308E+02 0.984E+01   0.208E+02 -.310E+02 -.995E+01   -.279E+00 0.152E+00 0.137E+00   -.109E-01 0.123E-01 -.802E-02
   0.490E+02 -.364E+02 0.370E+03   -.500E+02 0.358E+02 -.369E+03   0.155E+01 0.277E-01 -.506E+00   -.659E-01 0.773E-01 0.582E-01
   0.905E+02 -.562E+02 -.375E+03   -.901E+02 0.560E+02 0.374E+03   -.337E+00 0.851E-01 0.440E+00   -.111E-01 0.465E-01 -.179E-01
   -.209E+02 -.325E+02 0.816E+01   0.212E+02 0.327E+02 -.834E+01   -.304E+00 -.146E+00 0.139E+00   -.377E-01 -.401E-01 0.553E-01
   -.551E+02 -.472E+02 -.399E+02   0.544E+02 0.462E+02 0.396E+02   0.662E+00 0.909E+00 0.207E+00   0.780E-01 0.999E-01 0.782E-01
   -.194E+02 -.378E+02 0.316E+03   0.203E+02 0.387E+02 -.316E+03   -.182E+01 -.157E+01 -.164E+01   0.545E-01 -.770E-01 0.106E-01
   -.660E+02 -.753E+02 -.355E+03   0.655E+02 0.743E+02 0.355E+03   0.481E+00 0.968E+00 0.186E+00   0.226E-01 -.158E-02 0.565E-02
   -.561E+02 0.493E+02 -.380E+02   0.554E+02 -.483E+02 0.379E+02   0.707E+00 -.960E+00 0.168E+00   0.188E-01 -.758E-01 0.480E-02
   -.194E+02 0.369E+02 0.317E+03   0.204E+02 -.378E+02 -.316E+03   -.181E+01 0.156E+01 -.164E+01   0.844E-03 0.309E-02 0.673E-03
   -.681E+02 0.704E+02 -.355E+03   0.676E+02 -.697E+02 0.355E+03   0.536E+00 -.676E+00 0.913E-01   -.144E-01 -.146E-01 0.210E-02
 -----------------------------------------------------------------------------------------------
   -.166E+01 0.108E+00 -.538E+01   0.142E-13 0.242E-12 0.568E-13   0.175E+01 -.699E-01 0.502E+01   -.891E-01 -.352E-01 0.366E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.360021      0.735214      0.246242
      1.70605      4.43157      4.34116         0.009652     -0.012910     -0.026552
      5.56625      3.25283      2.26566         0.023799     -0.007440     -0.016120
      5.59290     10.85131      0.43811        -0.350985     -0.717290      0.201535
      5.44458     10.92496      4.32255        -0.018116     -0.068681      0.049902
      1.85522     12.07604      2.25892        -0.008198      0.058069      0.008189
      0.94817      0.63679      0.43811         0.024042     -0.454991      0.652116
      0.76090      0.54313      4.16387        -0.019333     -0.020404      0.009051
      6.46321      7.06598      2.31598         0.020876      0.013817     -0.089598
      4.66562     14.69641      0.43811         0.025002      0.483291      0.635608
      4.47500     14.79215      4.16460         0.044231     -0.000604     -0.016199
      2.75667      8.27381      2.30634        -0.048094     -0.029139     -0.027482
      1.06958      7.21918      0.43811         0.595754     -0.314707      0.201022
      1.13647      7.05758      4.16137        -0.052255     -0.018945      0.047896
      6.20458      0.47198      2.29886        -0.040900      0.011752     -0.013237
      4.78703      8.11402      0.43811         0.614912      0.312958      0.172156
      4.85340      8.28795      4.16957        -0.006860     -0.005136      0.003560
      2.48402     14.85958      2.29804        -0.023350     -0.010519     -0.009977
      2.71433     10.43072      0.43811         0.522322      0.455719     -0.154335
      2.78564     10.97849      4.51672        -0.030350      0.098597      0.108810
      4.68558     12.63649      2.29322         0.013936     -0.022058      0.016222
      6.43178      4.90248      0.43811         0.509633     -0.479920     -0.080757
      6.48222      4.31978      4.55117         0.041382     -0.086689      0.085861
      0.97233      2.70262      2.30242        -0.012196      0.031054      0.010717
      3.54763      5.30468      2.42288         0.011114     -0.003775      0.042514
      3.75909      2.19525      0.43811        -0.798702     -0.678803     -1.025173
      3.00207      1.73221      5.15282         0.046646      0.019497      0.007597
      7.26734     10.03198      2.41635         0.018591     -0.017359      0.029916
      0.04164     13.13795      0.43811        -0.794322      0.680239     -1.030086
     -0.72461     13.57496      5.16387         0.041789      0.049161     -0.039398
 -----------------------------------------------------------------------------------
    total drift:                                0.005784      0.003009      0.008516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.07258557 eV

  energy  without entropy=     -189.62824848  energy(sigma->0) =     -189.92447321
 
 d Force = 0.1999783E-01[ 0.116E-01, 0.284E-01]  d Energy = 0.2016762E-01-0.170E-03
 d Force = 0.5726868E+02[ 0.570E+02, 0.575E+02]  d Ewald  = 0.5726804E+02 0.635E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0432: real time      0.0439


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -6.80092     -0.24249      0.35012
     -0.24249    -11.92142     -0.08527
      0.35012     -0.08527     -0.22461
  FORCES: max atom, RMS     0.149940    0.054721
  FORCE total and by dimension    0.299720    0.108810
  Stress total and by dimension   13.740467   11.921418
 Conjugate gradient step on ions:
 trial-energy change:   -0.020168  1 .order   -0.019998   -0.028418   -0.011577
  (g-gl).g = 0.947E-02      g.g   = 0.122E-01  gl.gl    = 0.176E-01
 g(Force)  = 0.122E-01   g(Stress)= 0.000E+00 ortho     = 0.697E-03
 gamma     =   0.53867
 trial     =   2.25218
 opt step  =   3.66180  (harmonic =   3.80044) maximal distance =0.06020689
 next E    =  -190.076250   (d E  =  -0.02383)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0116: real time      0.0380
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.2423: real time      0.2483
     LOOP+:  cpu time     69.4915: real time     70.4310


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0344: real time      0.0354
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time      3.7963: real time      4.0262
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0613: real time      0.0692
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.9018: real time      4.1406

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.4468538E-01  (-0.6694679E+00)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.6656751 magnetization 

 Broyden mixing:
  rms(total) = 0.13512E+00    rms(broyden)= 0.13510E+00
  rms(prec ) = 0.13935E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12115.44336066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.45719273
  PAW double counting   =     19693.54061581   -19360.97448636
  entropy T*S    EENTRO =        -0.45268491
  eigenvalues    EBANDS =     -2263.04116863
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.02791012 eV

  energy without entropy =     -189.57522521  energy(sigma->0) =     -189.87701515


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0306: real time      0.0589
    SETDIJ:  cpu time      0.0168: real time      0.0173
     EDDAV:  cpu time      5.3074: real time      5.6327
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0507
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.4070: real time      5.7611

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.1851141E+00  (-0.1120713E+00)
 number of electron     251.9999975 magnetization 
 augmentation part      -28.5021610 magnetization 

 Broyden mixing:
  rms(total) = 0.94924E+00    rms(broyden)= 0.94916E+00
  rms(prec ) = 0.13389E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0454
  0.0454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12115.48437104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.45995834
  PAW double counting   =     19698.34163665   -19365.78729061
  entropy T*S    EENTRO =        -0.44130524
  eigenvalues    EBANDS =     -2263.18763425
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21302425 eV

  energy without entropy =     -189.77171901  energy(sigma->0) =     -190.06592250


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0319
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1073: real time      3.1125
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1784: real time      3.1947

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.7811165E-01  (-0.1204399E+00)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.6302528 magnetization 

 Broyden mixing:
  rms(total) = 0.61533E+00    rms(broyden)= 0.61515E+00
  rms(prec ) = 0.86110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0969
  0.1710  0.0228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12115.48403612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46236231
  PAW double counting   =     19698.36005863   -19365.81440563
  entropy T*S    EENTRO =        -0.39972894
  eigenvalues    EBANDS =     -2263.14514474
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.13491260 eV

  energy without entropy =     -189.73518366  energy(sigma->0) =     -190.00166962


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.2015: real time      3.2053
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0434
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2715: real time      3.2866

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) :-0.6479737E-01  (-0.1328600E+00)
 number of electron     251.9999979 magnetization 
 augmentation part      -28.5648036 magnetization 

 Broyden mixing:
  rms(total) = 0.84064E+00    rms(broyden)= 0.84050E+00
  rms(prec ) = 0.11601E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1914
  0.5194  0.0310  0.0239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12115.46097025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46308130
  PAW double counting   =     19698.20589914   -19365.67768661
  entropy T*S    EENTRO =        -0.39332026
  eigenvalues    EBANDS =     -2263.22269519
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.19970997 eV

  energy without entropy =     -189.80638971  energy(sigma->0) =     -190.06860322


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0699: real time      3.0710
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1407: real time      3.1541

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.9554745E-01  (-0.1704901E+00)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.4469243 magnetization 

 Broyden mixing:
  rms(total) = 0.11188E+01    rms(broyden)= 0.11186E+01
  rms(prec ) = 0.15071E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2008
  0.7142  0.0216  0.0337  0.0337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12115.64496943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.47011536
  PAW double counting   =     19697.90268925   -19365.42815402
  entropy T*S    EENTRO =        -0.42127594
  eigenvalues    EBANDS =     -2263.05964452
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.29525742 eV

  energy without entropy =     -189.87398148  energy(sigma->0) =     -190.15483211


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0298
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9372: real time      2.9384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0089: real time      3.0195

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1071311E+00  (-0.1241295E+00)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.7790123 magnetization 

 Broyden mixing:
  rms(total) = 0.76263E+00    rms(broyden)= 0.76243E+00
  rms(prec ) = 0.10409E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1800
  0.7727  0.0384  0.0384  0.0280  0.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12115.63745516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.47807808
  PAW double counting   =     19697.78896287   -19365.37028084
  entropy T*S    EENTRO =        -0.33480733
  eigenvalues    EBANDS =     -2262.99860582
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.18812629 eV

  energy without entropy =     -189.85331897  energy(sigma->0) =     -190.07652385


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8982: real time      2.8994
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9685: real time      2.9807

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.9729829E-01  (-0.5805086E-01)
 number of electron     251.9999976 magnetization 
 augmentation part      -28.6682920 magnetization 

 Broyden mixing:
  rms(total) = 0.32021E+00    rms(broyden)= 0.32002E+00
  rms(prec ) = 0.44882E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1591
  0.7790  0.0498  0.0400  0.0400  0.0223  0.0236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12115.69400996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.47851546
  PAW double counting   =     19697.55660173   -19365.14731121
  entropy T*S    EENTRO =        -0.45485999
  eigenvalues    EBANDS =     -2262.71574593
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09082800 eV

  energy without entropy =     -189.63596802  energy(sigma->0) =     -189.93920801


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7008: real time      2.7022
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7726: real time      2.7848

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.9410772E-02  (-0.2302528E-01)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.7888763 magnetization 

 Broyden mixing:
  rms(total) = 0.17506E+00    rms(broyden)= 0.17495E+00
  rms(prec ) = 0.24088E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1530
  0.7684  0.1358  0.0469  0.0375  0.0375  0.0225  0.0225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12115.71772420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.47773520
  PAW double counting   =     19697.41536576   -19365.00226679
  entropy T*S    EENTRO =        -0.41641782
  eigenvalues    EBANDS =     -2262.72409128
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.08141723 eV

  energy without entropy =     -189.66499942  energy(sigma->0) =     -189.94261129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0327: real time      0.0332
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8461: real time      2.8500
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0445
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9292: real time      2.9335

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.5853771E-02  (-0.1499235E-01)
 number of electron     251.9999977 magnetization 
 augmentation part      -28.7335066 magnetization 

 Broyden mixing:
  rms(total) = 0.22296E+00    rms(broyden)= 0.22290E+00
  rms(prec ) = 0.29048E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1640
  0.6569  0.4405  0.0534  0.0408  0.0408  0.0352  0.0223  0.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12115.19924980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.47419216
  PAW double counting   =     19696.82733830   -19364.39271189
  entropy T*S    EENTRO =        -0.43436959
  eigenvalues    EBANDS =     -2263.24845209
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.08727100 eV

  energy without entropy =     -189.65290141  energy(sigma->0) =     -189.94248114


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0304
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9635: real time      2.9650
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0332: real time      3.0450

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.6671266E-02  (-0.7699295E-02)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.6514273 magnetization 

 Broyden mixing:
  rms(total) = 0.14137E+00    rms(broyden)= 0.14133E+00
  rms(prec ) = 0.18993E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1549
  0.5869  0.5166  0.0712  0.0562  0.0409  0.0409  0.0362  0.0224  0.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.58987376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46534475
  PAW double counting   =     19695.48765515   -19362.99497238
  entropy T*S    EENTRO =        -0.45631711
  eigenvalues    EBANDS =     -2263.87841828
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.08059974 eV

  energy without entropy =     -189.62428263  energy(sigma->0) =     -189.92849403


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0322: real time      0.0326
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0655: real time      3.0669
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0444: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1481: real time      3.1499

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.2433816E-02  (-0.4304824E-02)
 number of electron     251.9999977 magnetization 
 augmentation part      -28.6648095 magnetization 

 Broyden mixing:
  rms(total) = 0.94697E-01    rms(broyden)= 0.94654E-01
  rms(prec ) = 0.12339E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1686
  0.5292  0.5292  0.3608  0.0608  0.0465  0.0398  0.0398  0.0351  0.0224  0.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.52076856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46481608
  PAW double counting   =     19695.25640968   -19362.75861494
  entropy T*S    EENTRO =        -0.44955528
  eigenvalues    EBANDS =     -2263.95643479
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07816592 eV

  energy without entropy =     -189.62861064  energy(sigma->0) =     -189.92831416


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0319
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9470: real time      2.9486
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0175: real time      3.0303

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.2863910E-02  (-0.3880465E-02)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.6470081 magnetization 

 Broyden mixing:
  rms(total) = 0.14110E+00    rms(broyden)= 0.14107E+00
  rms(prec ) = 0.18450E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2357
  0.8997  0.8997  0.4675  0.0647  0.0224  0.0224  0.0510  0.0510  0.0395  0.0395
  0.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.51274315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46402641
  PAW double counting   =     19694.82881139   -19362.32598023
  entropy T*S    EENTRO =        -0.45468320
  eigenvalues    EBANDS =     -2263.96644294
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.08102983 eV

  energy without entropy =     -189.62634663  energy(sigma->0) =     -189.92946876


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9049: real time      2.9061
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9752: real time      2.9859

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.4001560E-02  (-0.2450556E-02)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.6595414 magnetization 

 Broyden mixing:
  rms(total) = 0.52853E-01    rms(broyden)= 0.52812E-01
  rms(prec ) = 0.67434E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2362
  0.9583  0.9583  0.4476  0.1426  0.0681  0.0224  0.0224  0.0506  0.0506  0.0396
  0.0396  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.56055948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46452515
  PAW double counting   =     19694.04616470   -19361.54102144
  entropy T*S    EENTRO =        -0.45177132
  eigenvalues    EBANDS =     -2263.92034778
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07702827 eV

  energy without entropy =     -189.62525695  energy(sigma->0) =     -189.92643783


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7593: real time      2.7610
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8309: real time      2.8441

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.2158881E-03  (-0.1172230E-02)
 number of electron     251.9999977 magnetization 
 augmentation part      -28.6567519 magnetization 

 Broyden mixing:
  rms(total) = 0.60306E-01    rms(broyden)= 0.60292E-01
  rms(prec ) = 0.77200E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3127
  1.3123  1.3123  0.5271  0.5271  0.0688  0.0224  0.0224  0.0351  0.0395  0.0395
  0.0573  0.0507  0.0507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.57704078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46432492
  PAW double counting   =     19693.84828884   -19361.34140315
  entropy T*S    EENTRO =        -0.45266717
  eigenvalues    EBANDS =     -2263.90472872
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07724416 eV

  energy without entropy =     -189.62457699  energy(sigma->0) =     -189.92635510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9189: real time      2.9199
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9892: real time      3.0008

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.1990089E-02  (-0.1893651E-02)
 number of electron     251.9999977 magnetization 
 augmentation part      -28.6510586 magnetization 

 Broyden mixing:
  rms(total) = 0.11909E+00    rms(broyden)= 0.11907E+00
  rms(prec ) = 0.15640E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3188
  1.4590  1.4590  0.5568  0.5568  0.0666  0.0639  0.0224  0.0224  0.0505  0.0505
  0.0395  0.0395  0.0351  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.58308849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46435564
  PAW double counting   =     19692.84301362   -19360.32841745
  entropy T*S    EENTRO =        -0.45262472
  eigenvalues    EBANDS =     -2263.90845476
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07923425 eV

  energy without entropy =     -189.62660953  energy(sigma->0) =     -189.92835934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0312
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8033: real time      2.8143
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8744: real time      2.8965

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.2554036E-02  (-0.1306537E-02)
 number of electron     251.9999977 magnetization 
 augmentation part      -28.6499795 magnetization 

 Broyden mixing:
  rms(total) = 0.36613E-01    rms(broyden)= 0.36574E-01
  rms(prec ) = 0.45910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3655
  1.6887  1.6887  0.6217  0.6217  0.4254  0.0698  0.0649  0.0224  0.0224  0.0504
  0.0504  0.0395  0.0395  0.0351  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.49071249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46461483
  PAW double counting   =     19692.33522928   -19359.81865850
  entropy T*S    EENTRO =        -0.45254606
  eigenvalues    EBANDS =     -2264.00058916
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07668021 eV

  energy without entropy =     -189.62413416  energy(sigma->0) =     -189.92583153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8452: real time      2.8597
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9151: real time      2.9404

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.1462857E-02  (-0.1471580E-02)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.6571504 magnetization 

 Broyden mixing:
  rms(total) = 0.87562E-01    rms(broyden)= 0.87552E-01
  rms(prec ) = 0.11289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3800
  1.8550  1.8550  0.7054  0.7054  0.4709  0.0699  0.0646  0.0224  0.0224  0.0395
  0.0395  0.0351  0.0504  0.0504  0.0528  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.50873203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46581120
  PAW double counting   =     19691.60178923   -19359.08582372
  entropy T*S    EENTRO =        -0.45064886
  eigenvalues    EBANDS =     -2263.98652078
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07814307 eV

  energy without entropy =     -189.62749421  energy(sigma->0) =     -189.92792678


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0297: real time      0.0301
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5919: real time      2.5932
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6713: real time      2.6731

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1533230E-02  (-0.1043765E-02)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.6608666 magnetization 

 Broyden mixing:
  rms(total) = 0.36834E-01    rms(broyden)= 0.36816E-01
  rms(prec ) = 0.48484E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4470
  3.0179  1.4390  0.8180  0.8180  0.5076  0.5076  0.0689  0.0659  0.0224  0.0224
  0.0395  0.0395  0.0351  0.0504  0.0504  0.0554  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.56225275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46701587
  PAW double counting   =     19690.91960867   -19358.40489767
  entropy T*S    EENTRO =        -0.45080937
  eigenvalues    EBANDS =     -2263.93125649
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07660984 eV

  energy without entropy =     -189.62580047  energy(sigma->0) =     -189.92634005


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0286
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6178: real time      2.6267
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6875: real time      2.7051

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.2959376E-04  (-0.2578096E-03)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.6617422 magnetization 

 Broyden mixing:
  rms(total) = 0.27042E-01    rms(broyden)= 0.27039E-01
  rms(prec ) = 0.35554E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5048
  3.7824  1.3643  0.8935  0.8935  0.5892  0.5892  0.4828  0.0690  0.0658  0.0224
  0.0224  0.0395  0.0395  0.0351  0.0504  0.0504  0.0554  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.58314714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46826387
  PAW double counting   =     19689.92956630   -19357.41660312
  entropy T*S    EENTRO =        -0.45165518
  eigenvalues    EBANDS =     -2263.90904605
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07663943 eV

  energy without entropy =     -189.62498425  energy(sigma->0) =     -189.92608771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0316: real time      0.0321
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.0626: real time      2.0663
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.1454: real time      2.1495

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.1652025E-04  (-0.9711961E-04)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.6634967 magnetization 

 Broyden mixing:
  rms(total) = 0.21814E-01    rms(broyden)= 0.21811E-01
  rms(prec ) = 0.29017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5507
  4.1209  1.3664  1.0249  1.0249  0.7023  0.7023  0.5149  0.5149  0.0690  0.0658
  0.0224  0.0224  0.0395  0.0395  0.0351  0.0504  0.0504  0.0554  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.59181201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46938523
  PAW double counting   =     19689.06087113   -19356.54878542
  entropy T*S    EENTRO =        -0.45098009
  eigenvalues    EBANDS =     -2263.90128366
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07662291 eV

  energy without entropy =     -189.62564283  energy(sigma->0) =     -189.92629622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0325: real time      0.0330
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7925: real time      1.7971
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8756: real time      1.8808

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.6349209E-04  (-0.4465942E-04)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.6675730 magnetization 

 Broyden mixing:
  rms(total) = 0.77314E-02    rms(broyden)= 0.77261E-02
  rms(prec ) = 0.99961E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5950
  4.3641  1.3457  1.3457  1.1830  0.7847  0.7847  0.5552  0.5552  0.4897  0.0690
  0.0658  0.0224  0.0224  0.0395  0.0395  0.0351  0.0504  0.0504  0.0554  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.60945624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.47038065
  PAW double counting   =     19688.53037921   -19356.02188170
  entropy T*S    EENTRO =        -0.44969009
  eigenvalues    EBANDS =     -2263.88227315
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07655942 eV

  energy without entropy =     -189.62686933  energy(sigma->0) =     -189.92666273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0319
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6446: real time      1.6649
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7156: real time      1.7467

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.4803918E-05  (-0.2127813E-04)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.6688280 magnetization 

 Broyden mixing:
  rms(total) = 0.74570E-02    rms(broyden)= 0.74548E-02
  rms(prec ) = 0.10113E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6225
  4.4979  1.5142  1.5142  1.1403  0.8485  0.8485  0.6186  0.6186  0.4898  0.4898
  0.0690  0.0658  0.0224  0.0224  0.0395  0.0395  0.0351  0.0504  0.0504  0.0554
  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.63258699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.47091990
  PAW double counting   =     19688.24480037   -19355.73948786
  entropy T*S    EENTRO =        -0.44965349
  eigenvalues    EBANDS =     -2263.85653805
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07656423 eV

  energy without entropy =     -189.62691074  energy(sigma->0) =     -189.92667973


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6341: real time      1.6821
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6607: real time      1.7198

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.6175018E-05  (-0.7294101E-05)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.6688280 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4686.28690932
  -Hartree energ DENC   =    -12114.64562267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.47110819
  PAW double counting   =     19688.09646009   -19355.59243265
  entropy T*S    EENTRO =        -0.44986892
  eigenvalues    EBANDS =     -2263.84218398
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.07655805 eV

  energy without entropy =     -189.62668913  energy(sigma->0) =     -189.92660174


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8888       2 -81.8970       3 -81.8153       4 -81.8876       5 -81.8911
       6 -81.8131       7 -81.7892       8 -81.8098       9 -81.8887      10 -81.7886
      11 -81.8094      12 -81.8871      13 -88.3855      14 -88.4749      15 -89.8264
      16 -88.4039      17 -88.4751      18 -89.8249      19 -88.5614      20 -88.5414
      21 -89.5565      22 -88.5441      23 -88.5493      24 -89.5564      25 -89.0844
      26 -88.9644      27 -88.8506      28 -89.0975      29 -88.9696      30 -88.8331
 
 
 
 E-fermi :   2.5641     XC(G=0):  -6.7789     alpha+bet : -7.7536

 Fermi energy:         2.5640883570

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6473      2.00000
      2     -32.6148      2.00000
      3     -32.5791      2.00000
      4     -32.5779      2.00000
      5     -32.5305      2.00000
      6     -32.5132      2.00000
      7     -32.4922      2.00000
      8     -32.4827      2.00000
      9     -32.2046      2.00000
     10     -32.2037      2.00000
     11     -32.1664      2.00000
     12     -32.1305      2.00000
     13     -16.1752      2.00000
     14     -16.1025      2.00000
     15     -15.9576      2.00000
     16     -15.8801      2.00000
     17     -15.8122      2.00000
     18     -15.7690      2.00000
     19     -15.7539      2.00000
     20     -15.7506      2.00000
     21     -15.6533      2.00000
     22     -15.6288      2.00000
     23     -15.6080      2.00000
     24     -15.5521      2.00000
     25     -15.5230      2.00000
     26     -15.5186      2.00000
     27     -15.4976      2.00000
     28     -15.4898      2.00000
     29     -15.4522      2.00000
     30     -15.3998      2.00000
     31     -15.3924      2.00000
     32     -15.3766      2.00000
     33     -15.3692      2.00000
     34     -15.3411      2.00000
     35     -15.3254      2.00000
     36     -15.3178      2.00000
     37     -15.3007      2.00000
     38     -15.2678      2.00000
     39     -15.2193      2.00000
     40     -15.2156      2.00000
     41     -15.2014      2.00000
     42     -15.1191      2.00000
     43     -15.1115      2.00000
     44     -15.1023      2.00000
     45     -14.9659      2.00000
     46     -14.9528      2.00000
     47     -14.9211      2.00000
     48     -14.7735      2.00000
     49     -10.6408      2.00000
     50     -10.5246      2.00000
     51     -10.2729      2.00000
     52     -10.2625      2.00000
     53      -9.9446      2.00000
     54      -9.8099      2.00000
     55      -9.7279      2.00000
     56      -9.6714      2.00000
     57      -9.6478      2.00000
     58      -9.4696      2.00000
     59      -9.4554      2.00000
     60      -9.3021      2.00000
     61      -9.1214      2.00000
     62      -9.0870      2.00000
     63      -9.0485      2.00000
     64      -9.0227      2.00000
     65      -8.8440      2.00000
     66      -8.7600      2.00000
     67      -2.5517      2.00000
     68      -2.5039      2.00000
     69      -2.3232      2.00000
     70      -2.2748      2.00000
     71      -1.9844      2.00000
     72      -1.9831      2.00000
     73      -1.7643      2.00000
     74      -1.7361      2.00000
     75      -1.6942      2.00000
     76      -1.6840      2.00000
     77      -1.5247      2.00000
     78      -1.4327      2.00000
     79      -1.2531      2.00000
     80      -1.2367      2.00000
     81      -1.2142      2.00000
     82      -1.1163      2.00000
     83      -1.0413      2.00000
     84      -0.9884      2.00000
     85      -0.9337      2.00000
     86      -0.8763      2.00000
     87      -0.7491      2.00000
     88      -0.6855      2.00000
     89      -0.6788      2.00000
     90      -0.6104      2.00000
     91      -0.6055      2.00000
     92      -0.5819      2.00000
     93      -0.4931      2.00000
     94      -0.4264      2.00000
     95      -0.3702      2.00000
     96      -0.3061      2.00000
     97      -0.2479      2.00000
     98      -0.2312      2.00000
     99      -0.1894      2.00000
    100      -0.1418      2.00000
    101      -0.0885      2.00000
    102      -0.0320      2.00000
    103       0.0317      2.00000
    104       0.0546      2.00000
    105       0.1379      2.00000
    106       0.1699      2.00000
    107       0.2123      2.00000
    108       0.2257      2.00000
    109       0.3437      2.00000
    110       0.3662      2.00000
    111       0.4537      2.00000
    112       0.4614      2.00000
    113       0.5282      2.00000
    114       0.5368      2.00000
    115       0.5586      2.00000
    116       0.7597      2.00000
    117       0.8048      2.00000
    118       0.9133      2.00000
    119       1.1946      2.00000
    120       1.3053      2.00000
    121       2.0799      2.00328
    122       2.5150      1.40173
    123       2.5236      1.33484
    124       2.5625      1.01376
    125       2.5633      1.00678
    126       2.6111      0.61438
    127       2.6154      0.58107
    128       2.6205      0.54293
    129       2.6323      0.45849
    130       2.6410      0.39951
    131       2.6485      0.35121
    132       2.6581      0.29382
    133       2.6614      0.27470
    134       2.6644      0.25788
    135       2.6722      0.21665
    136       2.6768      0.19390
    137       2.6803      0.17728
    138       2.6846      0.15774
    139       2.6934      0.12047
    140       2.6950      0.11414
    141       2.7012      0.09050
    142       2.7030      0.08399
    143       2.7038      0.08124
    144       2.7123      0.05314
    145       2.7238      0.02054
    146       2.7270      0.01269
    147       2.7324      0.00010
    148       2.7368     -0.00904
    149       2.7421     -0.01921
    150       2.7453     -0.02479
    151       2.7480     -0.02927
    152       2.7509     -0.03376

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6426      2.00000
      2     -32.6196      2.00000
      3     -32.5791      2.00000
      4     -32.5781      2.00000
      5     -32.5254      2.00000
      6     -32.5126      2.00000
      7     -32.4954      2.00000
      8     -32.4853      2.00000
      9     -32.2045      2.00000
     10     -32.2039      2.00000
     11     -32.1614      2.00000
     12     -32.1357      2.00000
     13     -16.1528      2.00000
     14     -16.0818      2.00000
     15     -15.9645      2.00000
     16     -15.9010      2.00000
     17     -15.7882      2.00000
     18     -15.7605      2.00000
     19     -15.7433      2.00000
     20     -15.7184      2.00000
     21     -15.6214      2.00000
     22     -15.6154      2.00000
     23     -15.5993      2.00000
     24     -15.5818      2.00000
     25     -15.5351      2.00000
     26     -15.5181      2.00000
     27     -15.5122      2.00000
     28     -15.4893      2.00000
     29     -15.4534      2.00000
     30     -15.4135      2.00000
     31     -15.3948      2.00000
     32     -15.3781      2.00000
     33     -15.3670      2.00000
     34     -15.3513      2.00000
     35     -15.3418      2.00000
     36     -15.3071      2.00000
     37     -15.2992      2.00000
     38     -15.2584      2.00000
     39     -15.2398      2.00000
     40     -15.2014      2.00000
     41     -15.1909      2.00000
     42     -15.1262      2.00000
     43     -15.1177      2.00000
     44     -15.0994      2.00000
     45     -14.9950      2.00000
     46     -14.9888      2.00000
     47     -14.9115      2.00000
     48     -14.8193      2.00000
     49     -10.5837      2.00000
     50     -10.5083      2.00000
     51     -10.2582      2.00000
     52     -10.2520      2.00000
     53      -9.9152      2.00000
     54      -9.8182      2.00000
     55      -9.7290      2.00000
     56      -9.6894      2.00000
     57      -9.6187      2.00000
     58      -9.4455      2.00000
     59      -9.4215      2.00000
     60      -9.3099      2.00000
     61      -9.1598      2.00000
     62      -9.0794      2.00000
     63      -9.0432      2.00000
     64      -9.0305      2.00000
     65      -8.8896      2.00000
     66      -8.8191      2.00000
     67      -2.6011      2.00000
     68      -2.5259      2.00000
     69      -2.2659      2.00000
     70      -2.2353      2.00000
     71      -2.0138      2.00000
     72      -1.9687      2.00000
     73      -1.7937      2.00000
     74      -1.7861      2.00000
     75      -1.7484      2.00000
     76      -1.6367      2.00000
     77      -1.4860      2.00000
     78      -1.4646      2.00000
     79      -1.2965      2.00000
     80      -1.2908      2.00000
     81      -1.2098      2.00000
     82      -1.1995      2.00000
     83      -1.1124      2.00000
     84      -0.9975      2.00000
     85      -0.9093      2.00000
     86      -0.8366      2.00000
     87      -0.7916      2.00000
     88      -0.7605      2.00000
     89      -0.7377      2.00000
     90      -0.6831      2.00000
     91      -0.5682      2.00000
     92      -0.5625      2.00000
     93      -0.5225      2.00000
     94      -0.5098      2.00000
     95      -0.3919      2.00000
     96      -0.3671      2.00000
     97      -0.2242      2.00000
     98      -0.1854      2.00000
     99      -0.1598      2.00000
    100      -0.0879      2.00000
    101      -0.0208      2.00000
    102       0.0075      2.00000
    103       0.0772      2.00000
    104       0.0874      2.00000
    105       0.1559      2.00000
    106       0.1776      2.00000
    107       0.2010      2.00000
    108       0.2924      2.00000
    109       0.3261      2.00000
    110       0.3512      2.00000
    111       0.3890      2.00000
    112       0.4490      2.00000
    113       0.5752      2.00000
    114       0.5791      2.00000
    115       0.7331      2.00000
    116       0.7998      2.00000
    117       0.8559      2.00000
    118       0.9784      2.00000
    119       1.1409      2.00000
    120       1.2507      2.00000
    121       2.2321      2.04063
    122       2.4800      1.64658
    123       2.5065      1.46587
    124       2.5734      0.92113
    125       2.5790      0.87439
    126       2.6083      0.63579
    127       2.6117      0.60911
    128       2.6252      0.50857
    129       2.6328      0.45508
    130       2.6417      0.39499
    131       2.6505      0.33864
    132       2.6566      0.30203
    133       2.6653      0.25316
    134       2.6684      0.23653
    135       2.6692      0.23242
    136       2.6781      0.18768
    137       2.6822      0.16838
    138       2.6828      0.16573
    139       2.6878      0.14378
    140       2.6928      0.12265
    141       2.6992      0.09802
    142       2.7030      0.08399
    143       2.7111      0.05695
    144       2.7148      0.04563
    145       2.7195      0.03206
    146       2.7297      0.00613
    147       2.7303      0.00487
    148       2.7359     -0.00732
    149       2.7379     -0.01137
    150       2.7414     -0.01801
    151       2.7460     -0.02607
    152       2.7497     -0.03192

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6326      2.00000
      2     -32.6295      2.00000
      3     -32.5790      2.00000
      4     -32.5781      2.00000
      5     -32.5191      2.00000
      6     -32.5069      2.00000
      7     -32.5059      2.00000
      8     -32.4867      2.00000
      9     -32.2044      2.00000
     10     -32.2040      2.00000
     11     -32.1518      2.00000
     12     -32.1454      2.00000
     13     -16.1037      2.00000
     14     -16.1014      2.00000
     15     -15.9388      2.00000
     16     -15.9371      2.00000
     17     -15.7567      2.00000
     18     -15.7524      2.00000
     19     -15.6859      2.00000
     20     -15.6798      2.00000
     21     -15.6424      2.00000
     22     -15.6395      2.00000
     23     -15.5764      2.00000
     24     -15.5720      2.00000
     25     -15.5463      2.00000
     26     -15.5426      2.00000
     27     -15.5094      2.00000
     28     -15.5074      2.00000
     29     -15.4344      2.00000
     30     -15.4316      2.00000
     31     -15.4053      2.00000
     32     -15.3950      2.00000
     33     -15.3749      2.00000
     34     -15.3628      2.00000
     35     -15.3394      2.00000
     36     -15.3367      2.00000
     37     -15.2865      2.00000
     38     -15.2784      2.00000
     39     -15.1841      2.00000
     40     -15.1824      2.00000
     41     -15.1536      2.00000
     42     -15.1499      2.00000
     43     -15.1051      2.00000
     44     -15.0990      2.00000
     45     -15.0539      2.00000
     46     -15.0504      2.00000
     47     -14.8833      2.00000
     48     -14.8775      2.00000
     49     -10.5099      2.00000
     50     -10.5084      2.00000
     51     -10.2444      2.00000
     52     -10.2428      2.00000
     53      -9.8480      2.00000
     54      -9.8372      2.00000
     55      -9.7315      2.00000
     56      -9.7260      2.00000
     57      -9.5273      2.00000
     58      -9.5164      2.00000
     59      -9.3478      2.00000
     60      -9.3387      2.00000
     61      -9.1330      2.00000
     62      -9.1310      2.00000
     63      -9.0356      2.00000
     64      -9.0275      2.00000
     65      -8.9195      2.00000
     66      -8.9045      2.00000
     67      -2.5964      2.00000
     68      -2.5952      2.00000
     69      -2.1628      2.00000
     70      -2.1577      2.00000
     71      -2.0728      2.00000
     72      -2.0659      2.00000
     73      -1.8241      2.00000
     74      -1.8232      2.00000
     75      -1.6623      2.00000
     76      -1.6586      2.00000
     77      -1.5228      2.00000
     78      -1.5130      2.00000
     79      -1.3215      2.00000
     80      -1.3135      2.00000
     81      -1.2565      2.00000
     82      -1.2416      2.00000
     83      -1.0620      2.00000
     84      -1.0604      2.00000
     85      -0.9397      2.00000
     86      -0.9339      2.00000
     87      -0.8042      2.00000
     88      -0.8028      2.00000
     89      -0.7342      2.00000
     90      -0.7201      2.00000
     91      -0.5997      2.00000
     92      -0.5943      2.00000
     93      -0.4797      2.00000
     94      -0.4708      2.00000
     95      -0.3269      2.00000
     96      -0.3126      2.00000
     97      -0.2114      2.00000
     98      -0.2077      2.00000
     99      -0.0958      2.00000
    100      -0.0840      2.00000
    101      -0.0546      2.00000
    102      -0.0483      2.00000
    103       0.0328      2.00000
    104       0.0457      2.00000
    105       0.1641      2.00000
    106       0.1710      2.00000
    107       0.2605      2.00000
    108       0.2679      2.00000
    109       0.3903      2.00000
    110       0.3915      2.00000
    111       0.5251      2.00000
    112       0.5343      2.00000
    113       0.6052      2.00000
    114       0.6172      2.00000
    115       0.7500      2.00000
    116       0.7663      2.00000
    117       0.9338      2.00000
    118       0.9464      2.00000
    119       1.1857      2.00000
    120       1.1994      2.00000
    121       2.4214      1.92885
    122       2.4225      1.92538
    123       2.5329      1.26074
    124       2.5337      1.25362
    125       2.5793      0.87138
    126       2.5807      0.86022
    127       2.6228      0.52576
    128       2.6236      0.52001
    129       2.6367      0.42786
    130       2.6375      0.42292
    131       2.6474      0.35791
    132       2.6483      0.35231
    133       2.6659      0.24978
    134       2.6661      0.24862
    135       2.6752      0.20164
    136       2.6755      0.20016
    137       2.6799      0.17944
    138       2.6809      0.17445
    139       2.6938      0.11896
    140       2.6948      0.11463
    141       2.7052      0.07642
    142       2.7053      0.07610
    143       2.7132      0.05038
    144       2.7135      0.04949
    145       2.7264      0.01403
    146       2.7271      0.01236
    147       2.7324      0.00010
    148       2.7331     -0.00138
    149       2.7364     -0.00842
    150       2.7387     -0.01299
    151       2.7441     -0.02280
    152       2.7446     -0.02360

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6472      2.00000
      2     -32.6149      2.00000
      3     -32.5791      2.00000
      4     -32.5779      2.00000
      5     -32.5304      2.00000
      6     -32.5132      2.00000
      7     -32.4922      2.00000
      8     -32.4827      2.00000
      9     -32.2048      2.00000
     10     -32.2035      2.00000
     11     -32.1663      2.00000
     12     -32.1305      2.00000
     13     -16.1753      2.00000
     14     -16.1022      2.00000
     15     -15.9579      2.00000
     16     -15.8793      2.00000
     17     -15.8105      2.00000
     18     -15.7663      2.00000
     19     -15.7547      2.00000
     20     -15.7404      2.00000
     21     -15.6589      2.00000
     22     -15.6417      2.00000
     23     -15.6058      2.00000
     24     -15.5920      2.00000
     25     -15.5155      2.00000
     26     -15.5055      2.00000
     27     -15.4914      2.00000
     28     -15.4607      2.00000
     29     -15.4325      2.00000
     30     -15.4086      2.00000
     31     -15.3967      2.00000
     32     -15.3909      2.00000
     33     -15.3736      2.00000
     34     -15.3600      2.00000
     35     -15.3336      2.00000
     36     -15.3292      2.00000
     37     -15.2814      2.00000
     38     -15.2733      2.00000
     39     -15.2084      2.00000
     40     -15.1984      2.00000
     41     -15.1911      2.00000
     42     -15.1221      2.00000
     43     -15.1093      2.00000
     44     -15.1078      2.00000
     45     -14.9663      2.00000
     46     -14.9551      2.00000
     47     -14.9279      2.00000
     48     -14.7735      2.00000
     49     -10.6205      2.00000
     50     -10.5413      2.00000
     51     -10.2855      2.00000
     52     -10.2555      2.00000
     53      -9.9570      2.00000
     54      -9.8018      2.00000
     55      -9.7507      2.00000
     56      -9.6585      2.00000
     57      -9.6275      2.00000
     58      -9.4984      2.00000
     59      -9.3935      2.00000
     60      -9.3357      2.00000
     61      -9.1344      2.00000
     62      -9.0767      2.00000
     63      -9.0552      2.00000
     64      -9.0140      2.00000
     65      -8.8430      2.00000
     66      -8.7641      2.00000
     67      -2.5475      2.00000
     68      -2.5082      2.00000
     69      -2.3213      2.00000
     70      -2.2757      2.00000
     71      -2.0018      2.00000
     72      -1.9648      2.00000
     73      -1.7794      2.00000
     74      -1.7467      2.00000
     75      -1.7191      2.00000
     76      -1.5764      2.00000
     77      -1.4658      2.00000
     78      -1.4470      2.00000
     79      -1.3586      2.00000
     80      -1.2717      2.00000
     81      -1.1818      2.00000
     82      -1.1150      2.00000
     83      -1.0555      2.00000
     84      -0.9776      2.00000
     85      -0.9455      2.00000
     86      -0.8475      2.00000
     87      -0.8400      2.00000
     88      -0.7736      2.00000
     89      -0.6665      2.00000
     90      -0.6590      2.00000
     91      -0.5554      2.00000
     92      -0.5273      2.00000
     93      -0.4324      2.00000
     94      -0.3737      2.00000
     95      -0.3179      2.00000
     96      -0.3110      2.00000
     97      -0.2996      2.00000
     98      -0.2144      2.00000
     99      -0.2020      2.00000
    100      -0.1473      2.00000
    101      -0.0946      2.00000
    102       0.0096      2.00000
    103       0.0362      2.00000
    104       0.0430      2.00000
    105       0.1367      2.00000
    106       0.1806      2.00000
    107       0.2281      2.00000
    108       0.2630      2.00000
    109       0.3132      2.00000
    110       0.3513      2.00000
    111       0.4176      2.00000
    112       0.4225      2.00000
    113       0.5371      2.00000
    114       0.5536      2.00000
    115       0.5643      2.00000
    116       0.7574      2.00000
    117       0.7853      2.00000
    118       0.9307      2.00000
    119       1.2079      2.00000
    120       1.2789      2.00000
    121       2.0876      2.00385
    122       2.5140      1.40959
    123       2.5263      1.31382
    124       2.5616      1.02088
    125       2.5624      1.01411
    126       2.6047      0.66412
    127       2.6195      0.55010
    128       2.6295      0.47769
    129       2.6316      0.46284
    130       2.6389      0.41329
    131       2.6556      0.30798
    132       2.6568      0.30096
    133       2.6575      0.29730
    134       2.6647      0.25647
    135       2.6748      0.20361
    136       2.6777      0.18965
    137       2.6810      0.17429
    138       2.6823      0.16800
    139       2.6841      0.16004
    140       2.6904      0.13264
    141       2.7021      0.08734
    142       2.7046      0.07855
    143       2.7079      0.06732
    144       2.7106      0.05858
    145       2.7178      0.03693
    146       2.7261      0.01493
    147       2.7366     -0.00876
    148       2.7401     -0.01556
    149       2.7421     -0.01924
    150       2.7480     -0.02921
    151       2.7498     -0.03210
    152       2.7546     -0.03902

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6426      2.00000
      2     -32.6196      2.00000
      3     -32.5790      2.00000
      4     -32.5781      2.00000
      5     -32.5254      2.00000
      6     -32.5126      2.00000
      7     -32.4953      2.00000
      8     -32.4853      2.00000
      9     -32.2046      2.00000
     10     -32.2038      2.00000
     11     -32.1614      2.00000
     12     -32.1356      2.00000
     13     -16.1529      2.00000
     14     -16.0813      2.00000
     15     -15.9650      2.00000
     16     -15.9008      2.00000
     17     -15.7869      2.00000
     18     -15.7536      2.00000
     19     -15.7491      2.00000
     20     -15.7095      2.00000
     21     -15.6235      2.00000
     22     -15.6140      2.00000
     23     -15.5998      2.00000
     24     -15.5940      2.00000
     25     -15.5569      2.00000
     26     -15.5267      2.00000
     27     -15.5234      2.00000
     28     -15.4503      2.00000
     29     -15.4351      2.00000
     30     -15.4035      2.00000
     31     -15.3971      2.00000
     32     -15.3924      2.00000
     33     -15.3788      2.00000
     34     -15.3578      2.00000
     35     -15.3393      2.00000
     36     -15.3215      2.00000
     37     -15.2767      2.00000
     38     -15.2669      2.00000
     39     -15.2318      2.00000
     40     -15.1942      2.00000
     41     -15.1868      2.00000
     42     -15.1256      2.00000
     43     -15.1191      2.00000
     44     -15.1020      2.00000
     45     -14.9959      2.00000
     46     -14.9908      2.00000
     47     -14.9156      2.00000
     48     -14.8191      2.00000
     49     -10.5713      2.00000
     50     -10.5183      2.00000
     51     -10.2637      2.00000
     52     -10.2482      2.00000
     53      -9.9198      2.00000
     54      -9.8310      2.00000
     55      -9.7249      2.00000
     56      -9.6933      2.00000
     57      -9.5987      2.00000
     58      -9.4693      2.00000
     59      -9.3658      2.00000
     60      -9.3394      2.00000
     61      -9.1722      2.00000
     62      -9.0706      2.00000
     63      -9.0447      2.00000
     64      -9.0278      2.00000
     65      -8.8894      2.00000
     66      -8.8231      2.00000
     67      -2.5974      2.00000
     68      -2.5340      2.00000
     69      -2.2538      2.00000
     70      -2.2397      2.00000
     71      -2.0035      2.00000
     72      -1.9744      2.00000
     73      -1.8183      2.00000
     74      -1.7979      2.00000
     75      -1.7515      2.00000
     76      -1.5775      2.00000
     77      -1.4689      2.00000
     78      -1.4224      2.00000
     79      -1.3333      2.00000
     80      -1.3054      2.00000
     81      -1.2433      2.00000
     82      -1.1930      2.00000
     83      -1.1019      2.00000
     84      -0.9996      2.00000
     85      -0.9173      2.00000
     86      -0.9022      2.00000
     87      -0.7971      2.00000
     88      -0.7778      2.00000
     89      -0.7505      2.00000
     90      -0.7123      2.00000
     91      -0.6259      2.00000
     92      -0.5616      2.00000
     93      -0.4688      2.00000
     94      -0.4329      2.00000
     95      -0.3341      2.00000
     96      -0.3178      2.00000
     97      -0.2814      2.00000
     98      -0.1424      2.00000
     99      -0.1295      2.00000
    100      -0.0995      2.00000
    101      -0.0461      2.00000
    102       0.0007      2.00000
    103       0.0776      2.00000
    104       0.1227      2.00000
    105       0.1859      2.00000
    106       0.1938      2.00000
    107       0.2139      2.00000
    108       0.2659      2.00000
    109       0.2942      2.00000
    110       0.3088      2.00000
    111       0.3794      2.00000
    112       0.4738      2.00000
    113       0.5108      2.00000
    114       0.5781      2.00000
    115       0.7299      2.00000
    116       0.8036      2.00000
    117       0.8413      2.00000
    118       0.9887      2.00000
    119       1.1712      2.00000
    120       1.2473      2.00000
    121       2.2354      2.04214
    122       2.4906      1.57769
    123       2.4972      1.53247
    124       2.5708      0.94349
    125       2.5812      0.85567
    126       2.6035      0.67361
    127       2.6082      0.63657
    128       2.6312      0.46621
    129       2.6339      0.44722
    130       2.6452      0.37239
    131       2.6461      0.36667
    132       2.6605      0.27991
    133       2.6636      0.26253
    134       2.6711      0.22235
    135       2.6722      0.21707
    136       2.6763      0.19669
    137       2.6788      0.18432
    138       2.6859      0.15198
    139       2.6907      0.13159
    140       2.6958      0.11075
    141       2.6970      0.10615
    142       2.7047      0.07796
    143       2.7053      0.07593
    144       2.7179      0.03661
    145       2.7190      0.03353
    146       2.7264      0.01417
    147       2.7275      0.01144
    148       2.7327     -0.00043
    149       2.7383     -0.01219
    150       2.7452     -0.02467
    151       2.7463     -0.02655
    152       2.7498     -0.03205

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6325      2.00000
      2     -32.6295      2.00000
      3     -32.5789      2.00000
      4     -32.5781      2.00000
      5     -32.5191      2.00000
      6     -32.5069      2.00000
      7     -32.5059      2.00000
      8     -32.4867      2.00000
      9     -32.2044      2.00000
     10     -32.2040      2.00000
     11     -32.1518      2.00000
     12     -32.1454      2.00000
     13     -16.1034      2.00000
     14     -16.1012      2.00000
     15     -15.9392      2.00000
     16     -15.9376      2.00000
     17     -15.7539      2.00000
     18     -15.7496      2.00000
     19     -15.6845      2.00000
     20     -15.6785      2.00000
     21     -15.6418      2.00000
     22     -15.6382      2.00000
     23     -15.5816      2.00000
     24     -15.5768      2.00000
     25     -15.5574      2.00000
     26     -15.5529      2.00000
     27     -15.5012      2.00000
     28     -15.4999      2.00000
     29     -15.4391      2.00000
     30     -15.4375      2.00000
     31     -15.4048      2.00000
     32     -15.3940      2.00000
     33     -15.3749      2.00000
     34     -15.3633      2.00000
     35     -15.3365      2.00000
     36     -15.3339      2.00000
     37     -15.2765      2.00000
     38     -15.2666      2.00000
     39     -15.1807      2.00000
     40     -15.1786      2.00000
     41     -15.1628      2.00000
     42     -15.1585      2.00000
     43     -15.1043      2.00000
     44     -15.0985      2.00000
     45     -15.0547      2.00000
     46     -15.0510      2.00000
     47     -14.8843      2.00000
     48     -14.8784      2.00000
     49     -10.5096      2.00000
     50     -10.5081      2.00000
     51     -10.2445      2.00000
     52     -10.2428      2.00000
     53      -9.8497      2.00000
     54      -9.8394      2.00000
     55      -9.7306      2.00000
     56      -9.7253      2.00000
     57      -9.5278      2.00000
     58      -9.5174      2.00000
     59      -9.3440      2.00000
     60      -9.3347      2.00000
     61      -9.1335      2.00000
     62      -9.1325      2.00000
     63      -9.0364      2.00000
     64      -9.0280      2.00000
     65      -8.9203      2.00000
     66      -8.9051      2.00000
     67      -2.5983      2.00000
     68      -2.5966      2.00000
     69      -2.1692      2.00000
     70      -2.1644      2.00000
     71      -2.0633      2.00000
     72      -2.0562      2.00000
     73      -1.8237      2.00000
     74      -1.8224      2.00000
     75      -1.6839      2.00000
     76      -1.6813      2.00000
     77      -1.4623      2.00000
     78      -1.4581      2.00000
     79      -1.3452      2.00000
     80      -1.3441      2.00000
     81      -1.2496      2.00000
     82      -1.2328      2.00000
     83      -1.0167      2.00000
     84      -1.0123      2.00000
     85      -0.9717      2.00000
     86      -0.9634      2.00000
     87      -0.8552      2.00000
     88      -0.8507      2.00000
     89      -0.7788      2.00000
     90      -0.7735      2.00000
     91      -0.6103      2.00000
     92      -0.5954      2.00000
     93      -0.4627      2.00000
     94      -0.4595      2.00000
     95      -0.2927      2.00000
     96      -0.2797      2.00000
     97      -0.1750      2.00000
     98      -0.1690      2.00000
     99      -0.0822      2.00000
    100      -0.0774      2.00000
    101      -0.0490      2.00000
    102      -0.0437      2.00000
    103       0.0386      2.00000
    104       0.0488      2.00000
    105       0.1776      2.00000
    106       0.1820      2.00000
    107       0.2700      2.00000
    108       0.2759      2.00000
    109       0.3595      2.00000
    110       0.3608      2.00000
    111       0.5262      2.00000
    112       0.5309      2.00000
    113       0.5704      2.00000
    114       0.5858      2.00000
    115       0.7387      2.00000
    116       0.7582      2.00000
    117       0.9428      2.00000
    118       0.9549      2.00000
    119       1.1943      2.00000
    120       1.2083      2.00000
    121       2.4251      1.91619
    122       2.4263      1.91184
    123       2.5285      1.29571
    124       2.5291      1.29117
    125       2.5840      0.83225
    126       2.5858      0.81718
    127       2.6141      0.59078
    128       2.6156      0.57943
    129       2.6373      0.42408
    130       2.6376      0.42203
    131       2.6505      0.33884
    132       2.6516      0.33203
    133       2.6707      0.22448
    134       2.6711      0.22227
    135       2.6749      0.20326
    136       2.6761      0.19752
    137       2.6834      0.16290
    138       2.6839      0.16092
    139       2.6907      0.13152
    140       2.6908      0.13088
    141       2.7037      0.08163
    142       2.7044      0.07932
    143       2.7137      0.04881
    144       2.7139      0.04824
    145       2.7234      0.02167
    146       2.7240      0.02013
    147       2.7317      0.00177
    148       2.7336     -0.00248
    149       2.7377     -0.01091
    150       2.7386     -0.01277
    151       2.7479     -0.02919
    152       2.7499     -0.03215


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.354 -18.241   0.037  -0.136   0.040  -0.024   0.082  -0.024
-18.241   9.381  -0.018   0.065  -0.019   0.014  -0.050   0.015
  0.037  -0.018  13.378   0.001   0.002  -6.376  -0.002  -0.001
 -0.136   0.065   0.001  13.371   0.002  -0.002  -6.359  -0.004
  0.040  -0.019   0.002   0.002  13.368  -0.001  -0.004  -6.363
 -0.024   0.014  -6.376  -0.002  -0.001  14.252   0.003   0.003
  0.082  -0.050  -0.002  -6.359  -0.004   0.003  14.235   0.003
 -0.024   0.015  -0.001  -0.004  -6.363   0.003   0.003  14.236
  0.002   0.000   0.016  -0.002   0.011  -0.007   0.000  -0.006
  0.002  -0.000  -0.041   0.011  -0.002   0.018  -0.006   0.000
 -0.000   0.000  -0.007  -0.052  -0.008   0.004   0.023   0.003
  0.001  -0.000  -0.002   0.013  -0.043   0.000  -0.006   0.019
 -0.004   0.001  -0.013  -0.001   0.011   0.007   0.000  -0.005
 -0.004  -0.000  -0.029   0.003  -0.021   0.014  -0.001   0.012
 -0.003   0.000   0.078  -0.022   0.003  -0.040   0.013  -0.001
  0.002  -0.001   0.013   0.098   0.015  -0.008  -0.049  -0.007
 -0.002   0.001   0.003  -0.024   0.082  -0.001   0.013  -0.041
  0.008  -0.002   0.025   0.002  -0.021  -0.014  -0.001   0.010
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010  -0.000   0.004   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.008  -0.003   0.002  -0.000   0.001
 -0.000   0.001   0.004   0.006  -0.007  -0.001  -0.002  -0.000
  0.002  -0.000   0.001  -0.000   0.006   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010  -0.000   0.004   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.008  -0.003   0.002  -0.000   0.001
 -0.000   0.001   0.004   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.001  -0.000   0.006   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.981  -0.048   0.002  -0.009   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.048   0.600  -0.005  -0.146   0.029   0.001   0.027  -0.004  -0.015  -0.009  -0.057   0.080  -0.033  -0.003  -0.005  -0.009
  0.002  -0.005   2.021  -0.003  -0.007  -0.009   0.002   0.004   0.013  -0.078   0.012  -0.034   0.021  -0.001  -0.006   0.002
 -0.009  -0.146  -0.003   2.004   0.003   0.002   0.002  -0.003  -0.033   0.002  -0.086  -0.009  -0.002  -0.004  -0.002  -0.006
  0.003   0.029  -0.007   0.003   2.020   0.004  -0.003  -0.008  -0.002  -0.034  -0.033  -0.084   0.031  -0.002  -0.004  -0.002
 -0.001   0.001  -0.009   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.020  -0.004   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.027   0.002   0.002  -0.003  -0.000   0.004   0.001   0.013  -0.003   0.021   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.008  -0.001   0.001   0.006  -0.000   0.013   0.012   0.023  -0.008  -0.000   0.002   0.002
  0.007  -0.015   0.013  -0.033  -0.002  -0.005   0.013  -0.000   0.364  -0.024   0.107   0.054   0.028   0.053  -0.004   0.019
  0.003  -0.009  -0.078   0.002  -0.034   0.020  -0.003   0.013  -0.024   0.338  -0.021   0.116   0.052  -0.004   0.050  -0.003
  0.012  -0.057   0.012  -0.086  -0.033  -0.004   0.021   0.012   0.107  -0.021   0.358   0.031   0.045   0.020  -0.003   0.048
 -0.006   0.080  -0.034  -0.009  -0.084   0.013   0.006   0.023   0.054   0.116   0.031   0.349   0.070   0.006   0.019   0.006
  0.001  -0.033   0.021  -0.002   0.031  -0.005   0.001  -0.008   0.028   0.052   0.045   0.070   0.479   0.005   0.010   0.005
  0.002  -0.003  -0.001  -0.004  -0.002  -0.001   0.002  -0.000   0.053  -0.004   0.020   0.006   0.005   0.008  -0.001   0.003
  0.001  -0.005  -0.006  -0.002  -0.004   0.003  -0.001   0.002  -0.004   0.050  -0.003   0.019   0.010  -0.001   0.008  -0.001
  0.001  -0.009   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.003   0.048   0.006   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.006   0.019   0.006   0.051   0.013   0.001   0.003   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.000   0.000  -0.001   0.005   0.010   0.005   0.013   0.067   0.001   0.002   0.001
 -0.013   0.033  -0.024   0.027  -0.065   0.012  -0.016   0.006  -0.145  -0.012  -0.153  -0.160  -0.278  -0.022  -0.003  -0.022
  0.034  -0.444   0.001  -0.008   0.001   0.013  -0.035  -0.009  -0.344   0.043  -0.160  -0.066   0.036  -0.054   0.010  -0.024
 -0.007   0.146  -0.151  -0.027   0.076   0.022   0.010  -0.040   0.000  -0.352   0.013  -0.247  -0.237   0.002  -0.060   0.003
 -0.001   0.110   0.022  -0.156  -0.027  -0.008   0.019   0.005   0.175  -0.008  -0.116  -0.015  -0.013   0.026  -0.004  -0.017
  0.018  -0.267   0.079   0.062  -0.130  -0.041  -0.017   0.011  -0.062  -0.258  -0.045  -0.396  -0.273  -0.009  -0.042  -0.007
  0.002  -0.035   0.055  -0.003   0.081  -0.027  -0.001  -0.031   0.027  -0.227  -0.016  -0.257  -0.236   0.004  -0.039  -0.002
 -0.017  -0.009   0.125   0.036  -0.005  -0.031  -0.019  -0.002  -0.151   0.186  -0.132   0.014   0.424  -0.027   0.032  -0.019
  0.013  -0.020   0.042  -0.032   0.074  -0.019   0.018  -0.008   0.204   0.026   0.153   0.188   0.301   0.028   0.005   0.023
 -0.037   0.484   0.001  -0.001  -0.011  -0.014   0.039   0.013   0.381  -0.059   0.181   0.080  -0.032   0.061  -0.012   0.027
  0.008  -0.157   0.182   0.033  -0.092  -0.031  -0.012   0.045   0.032   0.414  -0.042   0.287   0.248   0.001   0.069  -0.005
  0.001  -0.096  -0.024   0.172   0.035   0.008  -0.022  -0.007  -0.212   0.017   0.162  -0.000   0.005  -0.031   0.005   0.023
 -0.021   0.299  -0.092  -0.067   0.146   0.045   0.018  -0.015   0.097   0.281  -0.006   0.467   0.299   0.012   0.046   0.003
 -0.003   0.051  -0.065   0.004  -0.097   0.030   0.001   0.036  -0.017   0.275   0.015   0.302   0.246  -0.004   0.045   0.002
  0.017   0.014  -0.144  -0.041   0.001   0.037   0.021   0.003   0.196  -0.204   0.121   0.008  -0.526   0.032  -0.036   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0448: real time      0.0448
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7597: real time      0.7597
    STRESS:  cpu time      1.0880: real time      1.0888
    FORCOR:  cpu time      0.0206: real time      0.0206
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5322.81925  5180.37988-15189.53173    -2.03471     3.35390   239.16037
  Hartree 10119.62383 10004.15817 -8009.23017    -0.79633     2.23243   123.18649
  E(xc)   -1031.09150 -1031.63037 -1034.87999    -0.00769     0.00872     0.70655
  Local  -20401.39652-20134.82028 18258.13472     2.83900    -5.58083  -363.80792
  n-local  2084.06107  2086.52024  2096.34669     0.05968    -0.04247    -2.73345
  augment  -547.69886  -544.85380  -543.35889    -0.00632    -0.02386    -0.46107
  Kinetic  3933.05722  3914.44082  3908.38346    -0.18702    -0.01600     4.28917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.91488   -12.09470    -0.42526    -0.13340    -0.06810     0.34014
  in kB      -8.83066   -15.44556    -0.54309    -0.17035    -0.08697     0.43437
  external pressure =       -8.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.537E+02 -.766E+02 0.645E+03   0.516E+02 0.751E+02 -.638E+03   0.178E+01 0.221E+01 -.623E+01   -.242E-02 0.796E-02 0.209E-01
   -.987E+02 -.894E+02 -.631E+03   0.945E+02 0.900E+02 0.626E+03   0.420E+01 -.658E+00 0.564E+01   -.313E-03 0.205E-01 0.721E-02
   0.920E+02 -.487E+02 -.982E+01   -.888E+02 0.512E+02 0.738E+01   -.320E+01 -.257E+01 0.241E+01   0.804E-03 0.310E-02 0.148E-01
   -.543E+02 0.765E+02 0.648E+03   0.522E+02 -.749E+02 -.641E+03   0.175E+01 -.224E+01 -.636E+01   -.369E-02 -.143E-01 0.159E-01
   -.995E+02 0.866E+02 -.632E+03   0.953E+02 -.873E+02 0.626E+03   0.421E+01 0.746E+00 0.576E+01   -.944E-02 -.151E-01 -.343E-02
   0.924E+02 0.448E+02 -.102E+02   -.892E+02 -.473E+02 0.771E+01   -.323E+01 0.266E+01 0.254E+01   0.705E-02 -.796E-02 0.776E-02
   0.162E+02 -.200E+02 0.685E+03   -.155E+02 0.191E+02 -.678E+03   -.646E+00 0.389E+00 -.643E+01   -.702E-02 -.172E-01 0.770E-02
   0.284E+02 0.172E+02 -.600E+03   -.269E+02 -.174E+02 0.594E+03   -.151E+01 0.164E+00 0.650E+01   0.105E-02 -.960E-02 -.155E-01
   0.206E+02 0.745E+01 -.427E+02   -.203E+02 -.685E+01 0.406E+02   -.211E+00 -.607E+00 0.201E+01   -.678E-02 0.870E-02 0.173E-01
   0.154E+02 0.173E+02 0.686E+03   -.148E+02 -.165E+02 -.679E+03   -.614E+00 -.324E+00 -.647E+01   -.603E-03 0.149E-01 0.175E-01
   0.289E+02 -.139E+02 -.600E+03   -.274E+02 0.143E+02 0.593E+03   -.153E+01 -.416E+00 0.645E+01   -.517E-02 0.649E-02 -.140E-01
   0.242E+02 0.778E+00 -.393E+02   -.239E+02 -.126E+01 0.371E+02   -.367E+00 0.442E+00 0.222E+01   -.170E-02 0.222E-03 0.140E-01
   0.436E+01 -.529E+02 0.365E+03   -.409E+01 0.533E+02 -.365E+03   0.319E+00 -.788E+00 -.163E+00   -.155E-03 0.240E-01 0.236E-01
   0.604E+01 -.742E+02 -.355E+03   -.593E+01 0.738E+02 0.355E+03   -.160E+00 0.288E+00 0.494E+00   0.186E-02 0.599E-02 -.152E-01
   0.500E+01 -.138E+02 0.124E+02   -.523E+01 0.135E+02 -.120E+02   0.159E+00 0.316E+00 -.540E+00   -.590E-02 0.119E-03 0.928E-02
   0.268E+01 0.551E+02 0.367E+03   -.245E+01 -.556E+02 -.367E+03   0.386E+00 0.775E+00 -.279E+00   -.757E-02 -.142E-01 0.241E-01
   0.745E+01 0.768E+02 -.358E+03   -.726E+01 -.765E+02 0.357E+03   -.220E+00 -.377E+00 0.485E+00   -.755E-02 -.116E-01 -.179E-01
   0.623E+01 0.137E+02 0.116E+02   -.646E+01 -.134E+02 -.112E+02   0.142E+00 -.284E+00 -.388E+00   0.712E-02 -.775E-03 0.507E-02
   0.489E+02 0.373E+02 0.372E+03   -.499E+02 -.367E+02 -.371E+03   0.160E+01 -.134E+00 -.696E+00   -.126E-01 -.133E-01 0.184E-01
   0.922E+02 0.556E+02 -.374E+03   -.918E+02 -.554E+02 0.374E+03   -.452E+00 -.675E-01 0.391E+00   -.586E-02 0.591E-03 -.407E-02
   -.215E+02 0.316E+02 0.814E+01   0.218E+02 -.318E+02 -.833E+01   -.260E+00 0.970E-01 0.205E+00   -.111E-01 0.169E-01 0.206E-01
   0.488E+02 -.373E+02 0.369E+03   -.498E+02 0.367E+02 -.369E+03   0.158E+01 0.957E-01 -.535E+00   -.173E-01 0.828E-02 0.152E-01
   0.905E+02 -.571E+02 -.374E+03   -.901E+02 0.569E+02 0.374E+03   -.290E+00 0.432E-01 0.478E+00   -.251E-02 0.879E-03 -.313E-02
   -.226E+02 -.335E+02 0.826E+01   0.229E+02 0.337E+02 -.842E+01   -.237E+00 -.859E-01 0.200E+00   -.107E-01 -.142E-01 0.851E-02
   -.538E+02 -.468E+02 -.409E+02   0.531E+02 0.459E+02 0.407E+02   0.605E+00 0.914E+00 0.232E+00   0.178E-01 0.212E-01 0.235E-01
   -.194E+02 -.381E+02 0.315E+03   0.204E+02 0.390E+02 -.315E+03   -.180E+01 -.156E+01 -.161E+01   0.862E-02 -.129E-01 0.794E-02
   -.659E+02 -.741E+02 -.354E+03   0.654E+02 0.732E+02 0.354E+03   0.483E+00 0.940E+00 0.172E+00   0.109E-01 -.490E-02 0.271E-03
   -.560E+02 0.477E+02 -.390E+02   0.553E+02 -.467E+02 0.389E+02   0.678E+00 -.934E+00 0.149E+00   0.204E-01 -.213E-01 0.120E-01
   -.191E+02 0.369E+02 0.316E+03   0.201E+02 -.378E+02 -.315E+03   -.181E+01 0.156E+01 -.164E+01   0.150E-01 0.152E-01 0.562E-02
   -.676E+02 0.713E+02 -.354E+03   0.671E+02 -.706E+02 0.354E+03   0.526E+00 -.683E+00 0.759E-01   -.146E-01 0.672E-02 0.964E-04
 -----------------------------------------------------------------------------------------------
   -.184E+01 0.696E-01 -.530E+01   0.426E-13 -.284E-13 0.171E-12   0.189E+01 -.737E-01 0.507E+01   -.424E-01 0.426E-02 0.224E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.348382      0.730009      0.271406
      1.70398      4.42812      4.35177        -0.000791     -0.021120     -0.078626
      5.57300      3.25654      2.26456        -0.023396     -0.041745     -0.021825
      5.59290     10.85131      0.43811        -0.339072     -0.706191      0.225517
      5.43964     10.91252      4.33199         0.001032      0.058429      0.018323
      1.85719     12.07444      2.25307        -0.006807      0.071009      0.073038
      0.94817      0.63679      0.43811         0.026819     -0.472893      0.651677
      0.74986      0.54235      4.16718         0.037672     -0.037752      0.022469
      6.45863      7.07157      2.31805         0.052106      0.001839     -0.114366
      4.66562     14.69641      0.43811         0.048126      0.497577      0.634585
      4.46970     14.80093      4.16452         0.051000     -0.042137      0.034938
      2.75385      8.27105      2.30423        -0.067199     -0.039372     -0.028768
      1.06958      7.21918      0.43811         0.585864     -0.316963      0.199845
      1.13147      7.05668      4.16176        -0.048611     -0.041639      0.050852
      6.20459      0.47295      2.30449        -0.077168     -0.002728     -0.074302
      4.78703      8.11402      0.43811         0.608447      0.313739      0.167786
      4.85030      8.29355      4.17154        -0.035504     -0.064219      0.017001
      2.48683     14.85729      2.29688        -0.088134      0.019496      0.006457
      2.71433     10.43072      0.43811         0.531976      0.431106     -0.178244
      2.78644     11.00167      4.53391        -0.042963      0.111834      0.075095
      4.68779     12.63796      2.29350         0.019835     -0.060809      0.040606
      6.43178      4.90248      0.43811         0.522731     -0.449552     -0.095077
      6.47846      4.29619      4.56534         0.075937     -0.089202      0.095059
      0.96880      2.69976      2.30006         0.028510      0.069881      0.046037
      3.55114      5.30159      2.42585        -0.014451      0.006869      0.056519
      3.75909      2.19525      0.43811        -0.790741     -0.674997     -1.013859
      2.98471      1.72973      5.17430         0.039854      0.014044     -0.016299
      7.26892     10.02890      2.42042         0.012938     -0.007609      0.019240
      0.04164     13.13795      0.43811        -0.794861      0.678874     -1.027729
     -0.73990     13.57922      5.17977         0.035234      0.064221     -0.057353
 -----------------------------------------------------------------------------------
    total drift:                                0.007169      0.000070      0.002647


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.07655805 eV

  energy  without entropy=     -189.62668913  energy(sigma->0) =     -189.92660174
 
 d Force = 0.3960897E-02[ 0.676E-03, 0.725E-02]  d Energy = 0.3972481E-02-0.116E-04
 d Force = 0.3556482E+02[ 0.355E+02, 0.357E+02]  d Ewald  = 0.3556470E+02 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0249: real time      0.0249


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -6.91488     -0.13340      0.34014
     -0.13340    -12.09470     -0.06810
      0.34014     -0.06810     -0.42526
  FORCES: max atom, RMS     0.150863    0.072639
  FORCE total and by dimension    0.397863    0.114366
  Stress total and by dimension   13.948276   12.094699


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0169
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1942: real time      0.1942
     LOOP+:  cpu time     69.2747: real time     70.2092


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0210
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.8625: real time      1.8638
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9323: real time      1.9342

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.7358359E-01  (-0.1287543E+01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6553499 magnetization 

 Broyden mixing:
  rms(total) = 0.21555E+00    rms(broyden)= 0.21553E+00
  rms(prec ) = 0.22315E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12066.49641296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34812538
  PAW double counting   =     19687.94440492   -19355.44270062
  entropy T*S    EENTRO =        -0.45839529
  eigenvalues    EBANDS =     -2263.01440666
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.00298063 eV

  energy without entropy =     -189.54458534  energy(sigma->0) =     -189.85018220


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0282
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7246: real time      2.7259
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.7946: real time      2.8041

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.5948915E+00  (-0.2898042E+00)
 number of electron     251.9999980 magnetization 
 augmentation part      -28.0332641 magnetization 

 Broyden mixing:
  rms(total) = 0.18974E+01    rms(broyden)= 0.18973E+01
  rms(prec ) = 0.26820E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0350
  0.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12066.01374742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34656424
  PAW double counting   =     19699.20144065   -19366.69978325
  entropy T*S    EENTRO =        -0.42083916
  eigenvalues    EBANDS =     -2264.12791180
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59787215 eV

  energy without entropy =     -190.17703298  energy(sigma->0) =     -190.45759243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0314: real time      0.0318
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1211: real time      3.1221
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2016: real time      3.2031

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.3568698E+00  (-0.3192459E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.5169317 magnetization 

 Broyden mixing:
  rms(total) = 0.96499E+00    rms(broyden)= 0.96468E+00
  rms(prec ) = 0.13209E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0756
  0.1300  0.0211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12066.20888509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35415026
  PAW double counting   =     19699.36332394   -19366.89596718
  entropy T*S    EENTRO =        -0.34816816
  eigenvalues    EBANDS =     -2263.62186069
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.24100234 eV

  energy without entropy =     -189.89283418  energy(sigma->0) =     -190.12494628


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0298
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1388: real time      3.1401
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2089: real time      3.2197

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.6197667E-01  (-0.3240832E+00)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.4823705 magnetization 

 Broyden mixing:
  rms(total) = 0.10173E+01    rms(broyden)= 0.10170E+01
  rms(prec ) = 0.13964E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1772
  0.4760  0.0319  0.0236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12066.41630534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35465151
  PAW double counting   =     19699.13824852   -19366.70341500
  entropy T*S    EENTRO =        -0.35709689
  eigenvalues    EBANDS =     -2263.43546639
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30297901 eV

  energy without entropy =     -189.94588211  energy(sigma->0) =     -190.18394671


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0280: real time      3.0292
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0988: real time      3.1117

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.2353398E+00  (-0.4149269E+00)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.4227124 magnetization 

 Broyden mixing:
  rms(total) = 0.15055E+01    rms(broyden)= 0.15053E+01
  rms(prec ) = 0.20432E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1956
  0.6844  0.0219  0.0381  0.0381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12067.08936502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37056613
  PAW double counting   =     19698.58245205   -19366.26702717
  entropy T*S    EENTRO =        -0.33438785
  eigenvalues    EBANDS =     -2262.91696149
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.53831876 eV

  energy without entropy =     -190.20393091  energy(sigma->0) =     -190.42685614


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8217: real time      2.8230
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8921: real time      2.9054

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.1236609E+00  (-0.3628368E+00)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7779751 magnetization 

 Broyden mixing:
  rms(total) = 0.11941E+01    rms(broyden)= 0.11939E+01
  rms(prec ) = 0.16747E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1758
  0.7427  0.0417  0.0417  0.0222  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12067.22696889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38768077
  PAW double counting   =     19698.21901948   -19366.02982804
  entropy T*S    EENTRO =        -0.23848549
  eigenvalues    EBANDS =     -2262.64248028
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.41465786 eV

  energy without entropy =     -190.17617237  energy(sigma->0) =     -190.33516270


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0323: real time      0.0327
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8536: real time      2.8863
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9352: real time      2.9683

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.2760292E+00  (-0.1214724E+00)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.7665604 magnetization 

 Broyden mixing:
  rms(total) = 0.60444E+00    rms(broyden)= 0.60421E+00
  rms(prec ) = 0.81096E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1561
  0.7523  0.0527  0.0407  0.0407  0.0222  0.0279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12067.33717703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.39059272
  PAW double counting   =     19697.77333885   -19365.61059099
  entropy T*S    EENTRO =        -0.41410236
  eigenvalues    EBANDS =     -2262.05709446
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.13862867 eV

  energy without entropy =     -189.72452631  energy(sigma->0) =     -190.00059455


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0311
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.8542: real time      2.8558
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9257: real time      2.9382

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.2698089E-01  (-0.6810778E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.9238222 magnetization 

 Broyden mixing:
  rms(total) = 0.31213E+00    rms(broyden)= 0.31197E+00
  rms(prec ) = 0.42834E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1595
  0.7444  0.1948  0.0459  0.0459  0.0387  0.0221  0.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12067.40901517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38841075
  PAW double counting   =     19697.40758968   -19365.24173071
  entropy T*S    EENTRO =        -0.38794685
  eigenvalues    EBANDS =     -2261.98536008
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11164778 eV

  energy without entropy =     -189.72370093  energy(sigma->0) =     -189.98233217


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9404: real time      2.9418
       DOS:  cpu time      0.0011: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0106: real time      3.0224

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.3226667E-01  (-0.4376288E-01)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.7954946 magnetization 

 Broyden mixing:
  rms(total) = 0.50080E+00    rms(broyden)= 0.50070E+00
  rms(prec ) = 0.65190E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1617
  0.6845  0.3889  0.0465  0.0465  0.0441  0.0366  0.0222  0.0240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12066.05838923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37589109
  PAW double counting   =     19695.41252283   -19363.16836409
  entropy T*S    EENTRO =        -0.40279691
  eigenvalues    EBANDS =     -2263.41918274
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14391445 eV

  energy without entropy =     -189.74111754  energy(sigma->0) =     -190.00964881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0308: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9121: real time      2.9134
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9929: real time      2.9951

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.4755394E-01  (-0.2125704E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.7022639 magnetization 

 Broyden mixing:
  rms(total) = 0.15599E+00    rms(broyden)= 0.15588E+00
  rms(prec ) = 0.19954E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1497
  0.6669  0.3881  0.0602  0.0602  0.0447  0.0447  0.0364  0.0221  0.0242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12065.16048438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36197082
  PAW double counting   =     19693.27746506   -19360.94741175
  entropy T*S    EENTRO =        -0.44762796
  eigenvalues    EBANDS =     -2264.29667689
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09636051 eV

  energy without entropy =     -189.64873255  energy(sigma->0) =     -189.94715119


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0312
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      3.0083: real time      3.0093
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0791: real time      3.0905

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.5888533E-03  (-0.7263634E-02)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.7074149 magnetization 

 Broyden mixing:
  rms(total) = 0.14150E+00    rms(broyden)= 0.14146E+00
  rms(prec ) = 0.18416E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2110
  0.6863  0.6863  0.4607  0.0584  0.0456  0.0456  0.0440  0.0365  0.0221  0.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12065.12406332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36043210
  PAW double counting   =     19692.91748718   -19360.57615805
  entropy T*S    EENTRO =        -0.44443945
  eigenvalues    EBANDS =     -2264.34543472
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09577166 eV

  energy without entropy =     -189.65133221  energy(sigma->0) =     -189.94762518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0321: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8987: real time      2.9002
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9811: real time      2.9831

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.3798941E-02  (-0.7501727E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6365901 magnetization 

 Broyden mixing:
  rms(total) = 0.18940E+00    rms(broyden)= 0.18937E+00
  rms(prec ) = 0.24702E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2081
  0.7491  0.7491  0.4568  0.0458  0.0458  0.0221  0.0241  0.0613  0.0364  0.0526
  0.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.83669468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35220929
  PAW double counting   =     19690.00053991   -19357.60107045
  entropy T*S    EENTRO =        -0.45833506
  eigenvalues    EBANDS =     -2264.67262421
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09957060 eV

  energy without entropy =     -189.64123554  energy(sigma->0) =     -189.94679225


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1168: real time      3.1180
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0514
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1949: real time      3.2068

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.5919474E-02  (-0.4450840E-02)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.6522990 magnetization 

 Broyden mixing:
  rms(total) = 0.91784E-01    rms(broyden)= 0.91746E-01
  rms(prec ) = 0.11715E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2272
  0.8318  0.8318  0.3660  0.3660  0.0457  0.0457  0.0221  0.0241  0.0610  0.0365
  0.0523  0.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.78212627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35193872
  PAW double counting   =     19689.49901219   -19357.09463906
  entropy T*S    EENTRO =        -0.45375352
  eigenvalues    EBANDS =     -2264.73048779
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09365113 eV

  energy without entropy =     -189.63989761  energy(sigma->0) =     -189.94239995


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0279: real time      0.0401
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8643: real time      2.8687
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9423: real time      2.9591

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.3403030E-02  (-0.3975785E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6215530 magnetization 

 Broyden mixing:
  rms(total) = 0.15747E+00    rms(broyden)= 0.15745E+00
  rms(prec ) = 0.20395E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2645
  1.0478  1.0478  0.4827  0.4827  0.0457  0.0457  0.0221  0.0241  0.0608  0.0545
  0.0364  0.0446  0.0436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.69146238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34985382
  PAW double counting   =     19688.48016962   -19356.06080721
  entropy T*S    EENTRO =        -0.46254622
  eigenvalues    EBANDS =     -2264.82866639
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09705416 eV

  energy without entropy =     -189.63450793  energy(sigma->0) =     -189.94287208


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0313: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0044
     EDDAV:  cpu time      3.0077: real time      3.0086
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0890: real time      3.0904

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.4232072E-02  (-0.2338529E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6235395 magnetization 

 Broyden mixing:
  rms(total) = 0.54902E-01    rms(broyden)= 0.54866E-01
  rms(prec ) = 0.67878E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2798
  1.1508  1.1508  0.4736  0.4736  0.2877  0.0457  0.0457  0.0221  0.0241  0.0621
  0.0552  0.0364  0.0435  0.0459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.55313239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34807064
  PAW double counting   =     19686.66649006   -19354.22878856
  entropy T*S    EENTRO =        -0.46058466
  eigenvalues    EBANDS =     -2264.98128177
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09282208 eV

  energy without entropy =     -189.63223742  energy(sigma->0) =     -189.93929386


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0288
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9550: real time      2.9568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0254: real time      3.0352

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.1735499E-02  (-0.1799018E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6098307 magnetization 

 Broyden mixing:
  rms(total) = 0.10067E+00    rms(broyden)= 0.10066E+00
  rms(prec ) = 0.13306E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3232
  1.3987  1.3987  0.6018  0.6018  0.4144  0.0457  0.0457  0.0221  0.0241  0.0592
  0.0592  0.0364  0.0498  0.0472  0.0429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.49093582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34743223
  PAW double counting   =     19685.80304141   -19353.35845081
  entropy T*S    EENTRO =        -0.46424001
  eigenvalues    EBANDS =     -2265.04780918
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09455758 eV

  energy without entropy =     -189.63031758  energy(sigma->0) =     -189.93981091


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0292: real time      0.0296
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8793: real time      2.8806
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9583: real time      2.9600

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1257123E-02  (-0.1467306E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6184726 magnetization 

 Broyden mixing:
  rms(total) = 0.65328E-01    rms(broyden)= 0.65304E-01
  rms(prec ) = 0.84204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3190
  1.4535  1.4535  0.6189  0.6189  0.4096  0.1189  0.0221  0.0241  0.0457  0.0457
  0.0592  0.0592  0.0364  0.0475  0.0475  0.0429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.53453678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34762394
  PAW double counting   =     19683.80887093   -19351.35391391
  entropy T*S    EENTRO =        -0.46179796
  eigenvalues    EBANDS =     -2265.01595128
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09330046 eV

  energy without entropy =     -189.63150250  energy(sigma->0) =     -189.93936781


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0296: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8373: real time      2.8387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9165: real time      2.9184

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.5256257E-04  (-0.8190793E-03)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6200868 magnetization 

 Broyden mixing:
  rms(total) = 0.55329E-01    rms(broyden)= 0.55318E-01
  rms(prec ) = 0.71769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3976
  1.9040  1.9040  0.7483  0.7483  0.4817  0.4817  0.0221  0.0241  0.0457  0.0457
  0.0364  0.0636  0.0584  0.0584  0.0428  0.0473  0.0473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.49635656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34799695
  PAW double counting   =     19683.36469013   -19350.91034252
  entropy T*S    EENTRO =        -0.46125631
  eigenvalues    EBANDS =     -2265.05438419
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09324790 eV

  energy without entropy =     -189.63199159  energy(sigma->0) =     -189.93949579


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5928: real time      2.5962
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6631: real time      2.6755

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1442087E-03  (-0.4337377E-03)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6273615 magnetization 

 Broyden mixing:
  rms(total) = 0.56792E-01    rms(broyden)= 0.56786E-01
  rms(prec ) = 0.74080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4752
  3.0952  1.6398  0.8528  0.8528  0.5835  0.5835  0.4547  0.0221  0.0241  0.0457
  0.0457  0.0364  0.0629  0.0585  0.0585  0.0428  0.0472  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.56006989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35055344
  PAW double counting   =     19679.42189115   -19346.95958081
  entropy T*S    EENTRO =        -0.46047632
  eigenvalues    EBANDS =     -2265.00182585
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09310369 eV

  energy without entropy =     -189.63262737  energy(sigma->0) =     -189.93961158


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0306: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7366: real time      2.7929
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8171: real time      2.8739

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.2888594E-03  (-0.1772719E-03)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6417155 magnetization 

 Broyden mixing:
  rms(total) = 0.41350E-01    rms(broyden)= 0.41346E-01
  rms(prec ) = 0.53701E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5253
  3.7556  1.5228  0.9755  0.9755  0.6383  0.6383  0.4921  0.4921  0.0221  0.0241
  0.0457  0.0457  0.0364  0.0630  0.0585  0.0585  0.0428  0.0472  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.65971967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35414466
  PAW double counting   =     19676.26092794   -19343.80046381
  entropy T*S    EENTRO =        -0.45836674
  eigenvalues    EBANDS =     -2264.90574181
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09281483 eV

  energy without entropy =     -189.63444809  energy(sigma->0) =     -189.94002592


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0335
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2468: real time      2.2757
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0437
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.3177: real time      2.3590

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.2241409E-03  (-0.8425333E-04)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6491535 magnetization 

 Broyden mixing:
  rms(total) = 0.19224E-01    rms(broyden)= 0.19220E-01
  rms(prec ) = 0.24609E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5682
  4.1951  1.3002  1.1812  1.1812  0.7090  0.7090  0.5647  0.5647  0.4672  0.0221
  0.0241  0.0457  0.0457  0.0364  0.0630  0.0585  0.0585  0.0428  0.0472  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.71753599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35635498
  PAW double counting   =     19674.76149665   -19342.30704740
  entropy T*S    EENTRO =        -0.45673499
  eigenvalues    EBANDS =     -2264.84552853
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09259069 eV

  energy without entropy =     -189.63585569  energy(sigma->0) =     -189.94034569


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0330
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8308: real time      1.8384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9043: real time      1.9236

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.3619368E-04  (-0.3261854E-04)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6506625 magnetization 

 Broyden mixing:
  rms(total) = 0.12459E-01    rms(broyden)= 0.12456E-01
  rms(prec ) = 0.15935E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6068
  4.2309  1.4627  1.4627  1.2807  0.8044  0.8044  0.6171  0.6171  0.4859  0.4859
  0.0221  0.0241  0.0457  0.0457  0.0364  0.0630  0.0585  0.0585  0.0428  0.0472
  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.75000922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35725866
  PAW double counting   =     19673.86654414   -19341.41578546
  entropy T*S    EENTRO =        -0.45664592
  eigenvalues    EBANDS =     -2264.81032131
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09255450 eV

  energy without entropy =     -189.63590858  energy(sigma->0) =     -189.94033919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6890: real time      1.6946
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0448
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7604: real time      1.7768

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.5344151E-05  (-0.1603480E-04)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6497662 magnetization 

 Broyden mixing:
  rms(total) = 0.12882E-01    rms(broyden)= 0.12880E-01
  rms(prec ) = 0.16833E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6484
  4.5320  1.7482  1.7482  1.1168  0.8964  0.8964  0.6497  0.6497  0.5341  0.5341
  0.4683  0.0221  0.0241  0.0457  0.0457  0.0364  0.0630  0.0585  0.0585  0.0428
  0.0472  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.76364415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35741966
  PAW double counting   =     19673.47828886   -19341.03107853
  entropy T*S    EENTRO =        -0.45709915
  eigenvalues    EBANDS =     -2264.79285113
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09255984 eV

  energy without entropy =     -189.63546069  energy(sigma->0) =     -189.94019345


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0318
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6650: real time      1.6655
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7354: real time      1.7474

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1737123E-04  (-0.9807048E-05)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6525693 magnetization 

 Broyden mixing:
  rms(total) = 0.71086E-02    rms(broyden)= 0.71063E-02
  rms(prec ) = 0.91288E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6858
  4.4692  2.1160  2.1160  1.1066  0.9720  0.9720  0.7011  0.7011  0.5977  0.5977
  0.4666  0.4666  0.0221  0.0241  0.0457  0.0457  0.0364  0.0630  0.0585  0.0585
  0.0428  0.0472  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.77621765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35788330
  PAW double counting   =     19673.11985538   -19340.67828378
  entropy T*S    EENTRO =        -0.45644835
  eigenvalues    EBANDS =     -2264.77573597
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09254247 eV

  energy without entropy =     -189.63609412  energy(sigma->0) =     -189.94039302


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0322
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6539: real time      1.6574
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6803: real time      1.6950

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.5386111E-05  (-0.4687620E-05)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6525693 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.05648661
  -Hartree energ DENC   =    -12064.77467094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35776593
  PAW double counting   =     19673.11754651   -19340.68035656
  entropy T*S    EENTRO =        -0.45631580
  eigenvalues    EBANDS =     -2264.77291082
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.09253708 eV

  energy without entropy =     -189.63622128  energy(sigma->0) =     -189.94043181


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8940       2 -81.9010       3 -81.8201       4 -81.8924       5 -81.8979
       6 -81.8199       7 -81.7931       8 -81.8157       9 -81.8913      10 -81.7929
      11 -81.8154      12 -81.8923      13 -88.4161      14 -88.4705      15 -89.8325
      16 -88.4204      17 -88.4732      18 -89.8274      19 -88.5656      20 -88.5327
      21 -89.5525      22 -88.5594      23 -88.5363      24 -89.5577      25 -89.0849
      26 -88.9679      27 -88.8354      28 -89.0979      29 -88.9756      30 -88.8392
 
 
 
 E-fermi :   2.5603     XC(G=0):  -6.7827     alpha+bet : -7.7536

 Fermi energy:         2.5602931909

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6528      2.00000
      2     -32.6205      2.00000
      3     -32.5891      2.00000
      4     -32.5876      2.00000
      5     -32.5348      2.00000
      6     -32.5092      2.00000
      7     -32.4998      2.00000
      8     -32.4885      2.00000
      9     -32.2129      2.00000
     10     -32.2101      2.00000
     11     -32.1767      2.00000
     12     -32.1410      2.00000
     13     -16.1767      2.00000
     14     -16.1066      2.00000
     15     -15.9573      2.00000
     16     -15.8851      2.00000
     17     -15.8178      2.00000
     18     -15.7704      2.00000
     19     -15.7586      2.00000
     20     -15.7505      2.00000
     21     -15.6557      2.00000
     22     -15.6319      2.00000
     23     -15.6129      2.00000
     24     -15.5534      2.00000
     25     -15.5274      2.00000
     26     -15.5273      2.00000
     27     -15.5060      2.00000
     28     -15.4933      2.00000
     29     -15.4569      2.00000
     30     -15.4021      2.00000
     31     -15.3968      2.00000
     32     -15.3821      2.00000
     33     -15.3782      2.00000
     34     -15.3473      2.00000
     35     -15.3307      2.00000
     36     -15.3230      2.00000
     37     -15.3083      2.00000
     38     -15.2768      2.00000
     39     -15.2217      2.00000
     40     -15.2165      2.00000
     41     -15.2018      2.00000
     42     -15.1295      2.00000
     43     -15.1193      2.00000
     44     -15.1109      2.00000
     45     -14.9780      2.00000
     46     -14.9647      2.00000
     47     -14.9356      2.00000
     48     -14.7828      2.00000
     49     -10.6424      2.00000
     50     -10.5276      2.00000
     51     -10.2766      2.00000
     52     -10.2667      2.00000
     53      -9.9473      2.00000
     54      -9.8116      2.00000
     55      -9.7290      2.00000
     56      -9.6744      2.00000
     57      -9.6459      2.00000
     58      -9.4767      2.00000
     59      -9.4572      2.00000
     60      -9.3033      2.00000
     61      -9.1312      2.00000
     62      -9.0808      2.00000
     63      -9.0392      2.00000
     64      -9.0309      2.00000
     65      -8.8556      2.00000
     66      -8.7714      2.00000
     67      -2.5417      2.00000
     68      -2.5057      2.00000
     69      -2.3279      2.00000
     70      -2.2768      2.00000
     71      -1.9874      2.00000
     72      -1.9829      2.00000
     73      -1.7679      2.00000
     74      -1.7373      2.00000
     75      -1.6916      2.00000
     76      -1.6853      2.00000
     77      -1.5219      2.00000
     78      -1.4314      2.00000
     79      -1.2552      2.00000
     80      -1.2351      2.00000
     81      -1.2093      2.00000
     82      -1.1131      2.00000
     83      -1.0461      2.00000
     84      -0.9942      2.00000
     85      -0.9393      2.00000
     86      -0.8796      2.00000
     87      -0.7420      2.00000
     88      -0.6786      2.00000
     89      -0.6729      2.00000
     90      -0.6146      2.00000
     91      -0.6097      2.00000
     92      -0.5822      2.00000
     93      -0.4895      2.00000
     94      -0.4237      2.00000
     95      -0.3719      2.00000
     96      -0.3093      2.00000
     97      -0.2498      2.00000
     98      -0.2366      2.00000
     99      -0.1891      2.00000
    100      -0.1418      2.00000
    101      -0.0935      2.00000
    102      -0.0279      2.00000
    103       0.0285      2.00000
    104       0.0540      2.00000
    105       0.1300      2.00000
    106       0.1618      2.00000
    107       0.2078      2.00000
    108       0.2284      2.00000
    109       0.3349      2.00000
    110       0.3708      2.00000
    111       0.4482      2.00000
    112       0.4614      2.00000
    113       0.5265      2.00000
    114       0.5287      2.00000
    115       0.5452      2.00000
    116       0.7498      2.00000
    117       0.7994      2.00000
    118       0.9061      2.00000
    119       1.1751      2.00000
    120       1.2887      2.00000
    121       2.0804      2.00359
    122       2.5146      1.37584
    123       2.5211      1.32454
    124       2.5573      1.02504
    125       2.5622      0.98390
    126       2.6069      0.61723
    127       2.6124      0.57524
    128       2.6163      0.54571
    129       2.6283      0.45967
    130       2.6373      0.39901
    131       2.6440      0.35566
    132       2.6539      0.29612
    133       2.6579      0.27285
    134       2.6606      0.25809
    135       2.6684      0.21715
    136       2.6721      0.19843
    137       2.6755      0.18193
    138       2.6804      0.15936
    139       2.6896      0.12031
    140       2.6908      0.11570
    141       2.6961      0.09548
    142       2.6988      0.08568
    143       2.6997      0.08240
    144       2.7086      0.05278
    145       2.7199      0.02096
    146       2.7229      0.01342
    147       2.7273      0.00305
    148       2.7330     -0.00917
    149       2.7370     -0.01696
    150       2.7411     -0.02421
    151       2.7436     -0.02825
    152       2.7466     -0.03292

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6480      2.00000
      2     -32.6252      2.00000
      3     -32.5891      2.00000
      4     -32.5877      2.00000
      5     -32.5293      2.00000
      6     -32.5095      2.00000
      7     -32.5011      2.00000
      8     -32.4926      2.00000
      9     -32.2130      2.00000
     10     -32.2102      2.00000
     11     -32.1717      2.00000
     12     -32.1464      2.00000
     13     -16.1544      2.00000
     14     -16.0853      2.00000
     15     -15.9652      2.00000
     16     -15.9056      2.00000
     17     -15.7927      2.00000
     18     -15.7618      2.00000
     19     -15.7433      2.00000
     20     -15.7225      2.00000
     21     -15.6241      2.00000
     22     -15.6195      2.00000
     23     -15.6028      2.00000
     24     -15.5851      2.00000
     25     -15.5405      2.00000
     26     -15.5215      2.00000
     27     -15.5152      2.00000
     28     -15.4975      2.00000
     29     -15.4580      2.00000
     30     -15.4175      2.00000
     31     -15.3991      2.00000
     32     -15.3835      2.00000
     33     -15.3751      2.00000
     34     -15.3565      2.00000
     35     -15.3476      2.00000
     36     -15.3114      2.00000
     37     -15.3076      2.00000
     38     -15.2625      2.00000
     39     -15.2497      2.00000
     40     -15.2028      2.00000
     41     -15.1917      2.00000
     42     -15.1342      2.00000
     43     -15.1255      2.00000
     44     -15.1111      2.00000
     45     -15.0066      2.00000
     46     -15.0008      2.00000
     47     -14.9255      2.00000
     48     -14.8304      2.00000
     49     -10.5855      2.00000
     50     -10.5111      2.00000
     51     -10.2617      2.00000
     52     -10.2554      2.00000
     53      -9.9179      2.00000
     54      -9.8206      2.00000
     55      -9.7315      2.00000
     56      -9.6918      2.00000
     57      -9.6156      2.00000
     58      -9.4436      2.00000
     59      -9.4277      2.00000
     60      -9.3159      2.00000
     61      -9.1654      2.00000
     62      -9.0760      2.00000
     63      -9.0424      2.00000
     64      -9.0288      2.00000
     65      -8.9023      2.00000
     66      -8.8322      2.00000
     67      -2.5926      2.00000
     68      -2.5250      2.00000
     69      -2.2703      2.00000
     70      -2.2383      2.00000
     71      -2.0149      2.00000
     72      -1.9705      2.00000
     73      -1.7926      2.00000
     74      -1.7864      2.00000
     75      -1.7508      2.00000
     76      -1.6385      2.00000
     77      -1.4854      2.00000
     78      -1.4654      2.00000
     79      -1.2963      2.00000
     80      -1.2868      2.00000
     81      -1.2055      2.00000
     82      -1.1950      2.00000
     83      -1.1146      2.00000
     84      -1.0018      2.00000
     85      -0.9101      2.00000
     86      -0.8403      2.00000
     87      -0.7869      2.00000
     88      -0.7550      2.00000
     89      -0.7339      2.00000
     90      -0.6793      2.00000
     91      -0.5720      2.00000
     92      -0.5677      2.00000
     93      -0.5244      2.00000
     94      -0.5114      2.00000
     95      -0.3972      2.00000
     96      -0.3681      2.00000
     97      -0.2261      2.00000
     98      -0.1895      2.00000
     99      -0.1640      2.00000
    100      -0.0878      2.00000
    101      -0.0200      2.00000
    102       0.0045      2.00000
    103       0.0829      2.00000
    104       0.0901      2.00000
    105       0.1458      2.00000
    106       0.1804      2.00000
    107       0.1947      2.00000
    108       0.2928      2.00000
    109       0.3174      2.00000
    110       0.3410      2.00000
    111       0.3908      2.00000
    112       0.4463      2.00000
    113       0.5671      2.00000
    114       0.5737      2.00000
    115       0.7257      2.00000
    116       0.7919      2.00000
    117       0.8484      2.00000
    118       0.9690      2.00000
    119       1.1218      2.00000
    120       1.2348      2.00000
    121       2.2307      2.04175
    122       2.4783      1.63340
    123       2.5044      1.45313
    124       2.5705      0.91351
    125       2.5757      0.86972
    126       2.6043      0.63766
    127       2.6083      0.60670
    128       2.6208      0.51307
    129       2.6287      0.45704
    130       2.6379      0.39476
    131       2.6464      0.34100
    132       2.6528      0.30205
    133       2.6614      0.25389
    134       2.6637      0.24147
    135       2.6653      0.23289
    136       2.6734      0.19207
    137       2.6781      0.17011
    138       2.6791      0.16543
    139       2.6834      0.14639
    140       2.6881      0.12645
    141       2.6953      0.09824
    142       2.6987      0.08571
    143       2.7071      0.05774
    144       2.7105      0.04709
    145       2.7150      0.03403
    146       2.7255      0.00718
    147       2.7266      0.00462
    148       2.7311     -0.00515
    149       2.7332     -0.00962
    150       2.7365     -0.01596
    151       2.7414     -0.02467
    152       2.7462     -0.03232

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6378      2.00000
      2     -32.6352      2.00000
      3     -32.5890      2.00000
      4     -32.5878      2.00000
      5     -32.5199      2.00000
      6     -32.5118      2.00000
      7     -32.5051      2.00000
      8     -32.4956      2.00000
      9     -32.2129      2.00000
     10     -32.2101      2.00000
     11     -32.1596      2.00000
     12     -32.1586      2.00000
     13     -16.1076      2.00000
     14     -16.1012      2.00000
     15     -15.9429      2.00000
     16     -15.9403      2.00000
     17     -15.7562      2.00000
     18     -15.7539      2.00000
     19     -15.6890      2.00000
     20     -15.6832      2.00000
     21     -15.6449      2.00000
     22     -15.6432      2.00000
     23     -15.5814      2.00000
     24     -15.5783      2.00000
     25     -15.5483      2.00000
     26     -15.5453      2.00000
     27     -15.5114      2.00000
     28     -15.5102      2.00000
     29     -15.4412      2.00000
     30     -15.4402      2.00000
     31     -15.4088      2.00000
     32     -15.4020      2.00000
     33     -15.3779      2.00000
     34     -15.3717      2.00000
     35     -15.3432      2.00000
     36     -15.3424      2.00000
     37     -15.2905      2.00000
     38     -15.2872      2.00000
     39     -15.1874      2.00000
     40     -15.1837      2.00000
     41     -15.1600      2.00000
     42     -15.1586      2.00000
     43     -15.1136      2.00000
     44     -15.1125      2.00000
     45     -15.0653      2.00000
     46     -15.0626      2.00000
     47     -14.8949      2.00000
     48     -14.8929      2.00000
     49     -10.5120      2.00000
     50     -10.5108      2.00000
     51     -10.2486      2.00000
     52     -10.2442      2.00000
     53      -9.8522      2.00000
     54      -9.8401      2.00000
     55      -9.7349      2.00000
     56      -9.7269      2.00000
     57      -9.5214      2.00000
     58      -9.5137      2.00000
     59      -9.3511      2.00000
     60      -9.3487      2.00000
     61      -9.1362      2.00000
     62      -9.1348      2.00000
     63      -9.0279      2.00000
     64      -9.0250      2.00000
     65      -8.9286      2.00000
     66      -8.9257      2.00000
     67      -2.5918      2.00000
     68      -2.5876      2.00000
     69      -2.1660      2.00000
     70      -2.1633      2.00000
     71      -2.0759      2.00000
     72      -2.0681      2.00000
     73      -1.8261      2.00000
     74      -1.8221      2.00000
     75      -1.6604      2.00000
     76      -1.6586      2.00000
     77      -1.5271      2.00000
     78      -1.5172      2.00000
     79      -1.3197      2.00000
     80      -1.3101      2.00000
     81      -1.2442      2.00000
     82      -1.2335      2.00000
     83      -1.0648      2.00000
     84      -1.0606      2.00000
     85      -0.9402      2.00000
     86      -0.9333      2.00000
     87      -0.8109      2.00000
     88      -0.8085      2.00000
     89      -0.7206      2.00000
     90      -0.7117      2.00000
     91      -0.6013      2.00000
     92      -0.5965      2.00000
     93      -0.4879      2.00000
     94      -0.4836      2.00000
     95      -0.3236      2.00000
     96      -0.3175      2.00000
     97      -0.2163      2.00000
     98      -0.2090      2.00000
     99      -0.0988      2.00000
    100      -0.0930      2.00000
    101      -0.0470      2.00000
    102      -0.0432      2.00000
    103       0.0357      2.00000
    104       0.0363      2.00000
    105       0.1609      2.00000
    106       0.1676      2.00000
    107       0.2651      2.00000
    108       0.2660      2.00000
    109       0.3813      2.00000
    110       0.3833      2.00000
    111       0.5248      2.00000
    112       0.5308      2.00000
    113       0.6004      2.00000
    114       0.6104      2.00000
    115       0.7481      2.00000
    116       0.7594      2.00000
    117       0.9204      2.00000
    118       0.9297      2.00000
    119       1.1765      2.00000
    120       1.1793      2.00000
    121       2.4184      1.92617
    122       2.4215      1.91542
    123       2.5299      1.25367
    124       2.5307      1.24739
    125       2.5759      0.86797
    126       2.5779      0.85173
    127       2.6181      0.53275
    128       2.6192      0.52452
    129       2.6328      0.42884
    130       2.6331      0.42678
    131       2.6432      0.36078
    132       2.6441      0.35538
    133       2.6617      0.25233
    134       2.6620      0.25049
    135       2.6710      0.20364
    136       2.6711      0.20335
    137       2.6762      0.17870
    138       2.6768      0.17601
    139       2.6903      0.11767
    140       2.6910      0.11495
    141       2.7011      0.07732
    142       2.7015      0.07606
    143       2.7089      0.05187
    144       2.7093      0.05080
    145       2.7216      0.01666
    146       2.7224      0.01466
    147       2.7278      0.00195
    148       2.7281      0.00129
    149       2.7321     -0.00739
    150       2.7334     -0.00983
    151       2.7395     -0.02141
    152       2.7399     -0.02209

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6527      2.00000
      2     -32.6206      2.00000
      3     -32.5891      2.00000
      4     -32.5876      2.00000
      5     -32.5348      2.00000
      6     -32.5092      2.00000
      7     -32.4998      2.00000
      8     -32.4885      2.00000
      9     -32.2130      2.00000
     10     -32.2100      2.00000
     11     -32.1767      2.00000
     12     -32.1410      2.00000
     13     -16.1768      2.00000
     14     -16.1064      2.00000
     15     -15.9577      2.00000
     16     -15.8842      2.00000
     17     -15.8162      2.00000
     18     -15.7689      2.00000
     19     -15.7551      2.00000
     20     -15.7430      2.00000
     21     -15.6615      2.00000
     22     -15.6474      2.00000
     23     -15.6094      2.00000
     24     -15.5948      2.00000
     25     -15.5182      2.00000
     26     -15.5121      2.00000
     27     -15.4962      2.00000
     28     -15.4656      2.00000
     29     -15.4415      2.00000
     30     -15.4140      2.00000
     31     -15.4008      2.00000
     32     -15.3938      2.00000
     33     -15.3822      2.00000
     34     -15.3673      2.00000
     35     -15.3382      2.00000
     36     -15.3346      2.00000
     37     -15.2870      2.00000
     38     -15.2810      2.00000
     39     -15.2083      2.00000
     40     -15.2002      2.00000
     41     -15.1939      2.00000
     42     -15.1337      2.00000
     43     -15.1168      2.00000
     44     -15.1163      2.00000
     45     -14.9782      2.00000
     46     -14.9671      2.00000
     47     -14.9428      2.00000
     48     -14.7828      2.00000
     49     -10.6221      2.00000
     50     -10.5442      2.00000
     51     -10.2895      2.00000
     52     -10.2597      2.00000
     53      -9.9585      2.00000
     54      -9.8042      2.00000
     55      -9.7522      2.00000
     56      -9.6614      2.00000
     57      -9.6244      2.00000
     58      -9.5035      2.00000
     59      -9.4010      2.00000
     60      -9.3345      2.00000
     61      -9.1435      2.00000
     62      -9.0716      2.00000
     63      -9.0455      2.00000
     64      -9.0219      2.00000
     65      -8.8543      2.00000
     66      -8.7758      2.00000
     67      -2.5373      2.00000
     68      -2.5097      2.00000
     69      -2.3260      2.00000
     70      -2.2777      2.00000
     71      -2.0045      2.00000
     72      -1.9646      2.00000
     73      -1.7796      2.00000
     74      -1.7484      2.00000
     75      -1.7256      2.00000
     76      -1.5726      2.00000
     77      -1.4635      2.00000
     78      -1.4435      2.00000
     79      -1.3583      2.00000
     80      -1.2709      2.00000
     81      -1.1823      2.00000
     82      -1.1126      2.00000
     83      -1.0585      2.00000
     84      -0.9840      2.00000
     85      -0.9542      2.00000
     86      -0.8437      2.00000
     87      -0.8392      2.00000
     88      -0.7703      2.00000
     89      -0.6646      2.00000
     90      -0.6535      2.00000
     91      -0.5512      2.00000
     92      -0.5319      2.00000
     93      -0.4299      2.00000
     94      -0.3684      2.00000
     95      -0.3210      2.00000
     96      -0.3135      2.00000
     97      -0.3004      2.00000
     98      -0.2167      2.00000
     99      -0.2060      2.00000
    100      -0.1554      2.00000
    101      -0.0951      2.00000
    102       0.0232      2.00000
    103       0.0316      2.00000
    104       0.0389      2.00000
    105       0.1297      2.00000
    106       0.1725      2.00000
    107       0.2272      2.00000
    108       0.2585      2.00000
    109       0.3043      2.00000
    110       0.3546      2.00000
    111       0.4094      2.00000
    112       0.4229      2.00000
    113       0.5254      2.00000
    114       0.5520      2.00000
    115       0.5560      2.00000
    116       0.7448      2.00000
    117       0.7819      2.00000
    118       0.9239      2.00000
    119       1.1895      2.00000
    120       1.2617      2.00000
    121       2.0879      2.00420
    122       2.5120      1.39595
    123       2.5250      1.29377
    124       2.5577      1.02177
    125       2.5609      0.99473
    126       2.6003      0.66889
    127       2.6165      0.54451
    128       2.6255      0.47909
    129       2.6276      0.46441
    130       2.6350      0.41393
    131       2.6519      0.30788
    132       2.6526      0.30330
    133       2.6533      0.29922
    134       2.6608      0.25725
    135       2.6708      0.20474
    136       2.6731      0.19340
    137       2.6760      0.17949
    138       2.6784      0.16845
    139       2.6793      0.16449
    140       2.6864      0.13346
    141       2.6981      0.08796
    142       2.7002      0.08042
    143       2.7040      0.06765
    144       2.7070      0.05789
    145       2.7131      0.03947
    146       2.7220      0.01562
    147       2.7326     -0.00833
    148       2.7357     -0.01435
    149       2.7370     -0.01685
    150       2.7439     -0.02873
    151       2.7452     -0.03090
    152       2.7505     -0.03851

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6480      2.00000
      2     -32.6252      2.00000
      3     -32.5891      2.00000
      4     -32.5877      2.00000
      5     -32.5293      2.00000
      6     -32.5095      2.00000
      7     -32.5011      2.00000
      8     -32.4925      2.00000
      9     -32.2130      2.00000
     10     -32.2101      2.00000
     11     -32.1717      2.00000
     12     -32.1464      2.00000
     13     -16.1544      2.00000
     14     -16.0849      2.00000
     15     -15.9657      2.00000
     16     -15.9054      2.00000
     17     -15.7914      2.00000
     18     -15.7545      2.00000
     19     -15.7503      2.00000
     20     -15.7128      2.00000
     21     -15.6264      2.00000
     22     -15.6175      2.00000
     23     -15.6040      2.00000
     24     -15.5986      2.00000
     25     -15.5628      2.00000
     26     -15.5284      2.00000
     27     -15.5263      2.00000
     28     -15.4555      2.00000
     29     -15.4431      2.00000
     30     -15.4077      2.00000
     31     -15.4032      2.00000
     32     -15.3940      2.00000
     33     -15.3875      2.00000
     34     -15.3639      2.00000
     35     -15.3443      2.00000
     36     -15.3292      2.00000
     37     -15.2832      2.00000
     38     -15.2719      2.00000
     39     -15.2390      2.00000
     40     -15.1949      2.00000
     41     -15.1880      2.00000
     42     -15.1346      2.00000
     43     -15.1269      2.00000
     44     -15.1137      2.00000
     45     -15.0071      2.00000
     46     -15.0033      2.00000
     47     -14.9297      2.00000
     48     -14.8303      2.00000
     49     -10.5730      2.00000
     50     -10.5211      2.00000
     51     -10.2671      2.00000
     52     -10.2518      2.00000
     53      -9.9221      2.00000
     54      -9.8332      2.00000
     55      -9.7267      2.00000
     56      -9.6961      2.00000
     57      -9.5960      2.00000
     58      -9.4696      2.00000
     59      -9.3666      2.00000
     60      -9.3491      2.00000
     61      -9.1770      2.00000
     62      -9.0686      2.00000
     63      -9.0371      2.00000
     64      -9.0318      2.00000
     65      -8.9018      2.00000
     66      -8.8364      2.00000
     67      -2.5886      2.00000
     68      -2.5334      2.00000
     69      -2.2581      2.00000
     70      -2.2427      2.00000
     71      -2.0051      2.00000
     72      -1.9751      2.00000
     73      -1.8171      2.00000
     74      -1.7987      2.00000
     75      -1.7555      2.00000
     76      -1.5756      2.00000
     77      -1.4707      2.00000
     78      -1.4226      2.00000
     79      -1.3363      2.00000
     80      -1.3030      2.00000
     81      -1.2379      2.00000
     82      -1.1890      2.00000
     83      -1.1058      2.00000
     84      -0.9988      2.00000
     85      -0.9153      2.00000
     86      -0.9060      2.00000
     87      -0.7928      2.00000
     88      -0.7759      2.00000
     89      -0.7462      2.00000
     90      -0.7109      2.00000
     91      -0.6276      2.00000
     92      -0.5644      2.00000
     93      -0.4669      2.00000
     94      -0.4360      2.00000
     95      -0.3340      2.00000
     96      -0.3223      2.00000
     97      -0.2843      2.00000
     98      -0.1446      2.00000
     99      -0.1314      2.00000
    100      -0.0997      2.00000
    101      -0.0542      2.00000
    102      -0.0025      2.00000
    103       0.0791      2.00000
    104       0.1200      2.00000
    105       0.1874      2.00000
    106       0.1916      2.00000
    107       0.2115      2.00000
    108       0.2604      2.00000
    109       0.2917      2.00000
    110       0.3018      2.00000
    111       0.3787      2.00000
    112       0.4666      2.00000
    113       0.5038      2.00000
    114       0.5740      2.00000
    115       0.7239      2.00000
    116       0.7932      2.00000
    117       0.8347      2.00000
    118       0.9799      2.00000
    119       1.1531      2.00000
    120       1.2314      2.00000
    121       2.2340      2.04324
    122       2.4885      1.56639
    123       2.4955      1.51760
    124       2.5680      0.93453
    125       2.5778      0.85222
    126       2.6002      0.66941
    127       2.6042      0.63789
    128       2.6270      0.46853
    129       2.6297      0.44997
    130       2.6413      0.37261
    131       2.6420      0.36865
    132       2.6565      0.28101
    133       2.6594      0.26456
    134       2.6672      0.22326
    135       2.6679      0.21926
    136       2.6721      0.19867
    137       2.6742      0.18838
    138       2.6817      0.15366
    139       2.6863      0.13380
    140       2.6913      0.11365
    141       2.6927      0.10809
    142       2.7008      0.07861
    143       2.7015      0.07592
    144       2.7141      0.03673
    145       2.7146      0.03525
    146       2.7218      0.01608
    147       2.7226      0.01402
    148       2.7288     -0.00035
    149       2.7343     -0.01162
    150       2.7404     -0.02295
    151       2.7413     -0.02460
    152       2.7458     -0.03181

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6378      2.00000
      2     -32.6352      2.00000
      3     -32.5890      2.00000
      4     -32.5878      2.00000
      5     -32.5198      2.00000
      6     -32.5118      2.00000
      7     -32.5051      2.00000
      8     -32.4956      2.00000
      9     -32.2129      2.00000
     10     -32.2101      2.00000
     11     -32.1596      2.00000
     12     -32.1586      2.00000
     13     -16.1073      2.00000
     14     -16.1010      2.00000
     15     -15.9434      2.00000
     16     -15.9407      2.00000
     17     -15.7532      2.00000
     18     -15.7510      2.00000
     19     -15.6879      2.00000
     20     -15.6820      2.00000
     21     -15.6437      2.00000
     22     -15.6416      2.00000
     23     -15.5867      2.00000
     24     -15.5846      2.00000
     25     -15.5584      2.00000
     26     -15.5553      2.00000
     27     -15.5036      2.00000
     28     -15.5028      2.00000
     29     -15.4457      2.00000
     30     -15.4453      2.00000
     31     -15.4079      2.00000
     32     -15.4011      2.00000
     33     -15.3784      2.00000
     34     -15.3726      2.00000
     35     -15.3413      2.00000
     36     -15.3385      2.00000
     37     -15.2804      2.00000
     38     -15.2757      2.00000
     39     -15.1827      2.00000
     40     -15.1782      2.00000
     41     -15.1701      2.00000
     42     -15.1697      2.00000
     43     -15.1127      2.00000
     44     -15.1117      2.00000
     45     -15.0660      2.00000
     46     -15.0632      2.00000
     47     -14.8958      2.00000
     48     -14.8938      2.00000
     49     -10.5117      2.00000
     50     -10.5105      2.00000
     51     -10.2486      2.00000
     52     -10.2443      2.00000
     53      -9.8544      2.00000
     54      -9.8425      2.00000
     55      -9.7337      2.00000
     56      -9.7257      2.00000
     57      -9.5221      2.00000
     58      -9.5146      2.00000
     59      -9.3471      2.00000
     60      -9.3450      2.00000
     61      -9.1373      2.00000
     62      -9.1360      2.00000
     63      -9.0284      2.00000
     64      -9.0254      2.00000
     65      -8.9294      2.00000
     66      -8.9264      2.00000
     67      -2.5937      2.00000
     68      -2.5893      2.00000
     69      -2.1724      2.00000
     70      -2.1704      2.00000
     71      -2.0663      2.00000
     72      -2.0580      2.00000
     73      -1.8255      2.00000
     74      -1.8214      2.00000
     75      -1.6827      2.00000
     76      -1.6801      2.00000
     77      -1.4668      2.00000
     78      -1.4606      2.00000
     79      -1.3441      2.00000
     80      -1.3414      2.00000
     81      -1.2401      2.00000
     82      -1.2259      2.00000
     83      -1.0180      2.00000
     84      -1.0144      2.00000
     85      -0.9747      2.00000
     86      -0.9630      2.00000
     87      -0.8559      2.00000
     88      -0.8487      2.00000
     89      -0.7753      2.00000
     90      -0.7694      2.00000
     91      -0.6095      2.00000
     92      -0.5984      2.00000
     93      -0.4653      2.00000
     94      -0.4640      2.00000
     95      -0.2922      2.00000
     96      -0.2871      2.00000
     97      -0.1787      2.00000
     98      -0.1782      2.00000
     99      -0.0802      2.00000
    100      -0.0766      2.00000
    101      -0.0470      2.00000
    102      -0.0426      2.00000
    103       0.0393      2.00000
    104       0.0417      2.00000
    105       0.1705      2.00000
    106       0.1765      2.00000
    107       0.2697      2.00000
    108       0.2745      2.00000
    109       0.3546      2.00000
    110       0.3595      2.00000
    111       0.5230      2.00000
    112       0.5270      2.00000
    113       0.5654      2.00000
    114       0.5767      2.00000
    115       0.7381      2.00000
    116       0.7524      2.00000
    117       0.9304      2.00000
    118       0.9384      2.00000
    119       1.1854      2.00000
    120       1.1880      2.00000
    121       2.4221      1.91329
    122       2.4253      1.90176
    123       2.5255      1.28940
    124       2.5261      1.28466
    125       2.5809      0.82634
    126       2.5834      0.80591
    127       2.6096      0.59677
    128       2.6106      0.58852
    129       2.6331      0.42676
    130       2.6334      0.42462
    131       2.6466      0.33975
    132       2.6474      0.33481
    133       2.6665      0.22692
    134       2.6670      0.22417
    135       2.6705      0.20659
    136       2.6714      0.20201
    137       2.6795      0.16366
    138       2.6800      0.16127
    139       2.6866      0.13252
    140       2.6871      0.13064
    141       2.7005      0.07940
    142       2.7009      0.07830
    143       2.7096      0.04981
    144       2.7098      0.04921
    145       2.7185      0.02451
    146       2.7195      0.02191
    147       2.7270      0.00367
    148       2.7284      0.00059
    149       2.7335     -0.01022
    150       2.7340     -0.01110
    151       2.7427     -0.02690
    152       2.7447     -0.03002


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.358 -18.243   0.039  -0.135   0.041  -0.025   0.081  -0.024
-18.243   9.382  -0.019   0.064  -0.019   0.015  -0.050   0.015
  0.039  -0.019  13.381   0.001   0.002  -6.378  -0.002  -0.001
 -0.135   0.064   0.001  13.375   0.001  -0.002  -6.361  -0.003
  0.041  -0.019   0.002   0.001  13.372  -0.001  -0.003  -6.365
 -0.025   0.015  -6.378  -0.002  -0.001  14.253   0.003   0.003
  0.081  -0.050  -0.002  -6.361  -0.003   0.003  14.236   0.003
 -0.024   0.015  -0.001  -0.003  -6.365   0.003   0.003  14.237
  0.002   0.000   0.016  -0.002   0.011  -0.007   0.000  -0.006
  0.002  -0.000  -0.041   0.012  -0.002   0.018  -0.006   0.000
 -0.000   0.000  -0.007  -0.052  -0.008   0.004   0.022   0.003
  0.001  -0.000  -0.002   0.013  -0.043   0.000  -0.006   0.019
 -0.004   0.001  -0.013  -0.001   0.011   0.007   0.000  -0.005
 -0.004  -0.000  -0.030   0.003  -0.022   0.015  -0.001   0.013
 -0.003   0.000   0.077  -0.023   0.003  -0.039   0.013  -0.001
  0.002  -0.001   0.014   0.098   0.015  -0.008  -0.048  -0.007
 -0.002   0.001   0.003  -0.024   0.081  -0.001   0.013  -0.040
  0.008  -0.002   0.026   0.002  -0.021  -0.015  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010  -0.001   0.004   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.008  -0.003   0.002  -0.000   0.001
 -0.000   0.001   0.004   0.006  -0.007  -0.001  -0.002  -0.000
  0.002  -0.000   0.001  -0.000   0.006   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.002  -0.000  -0.004  -0.003
  0.001  -0.000  -0.010  -0.000   0.004   0.004  -0.001  -0.001
  0.002  -0.000  -0.001  -0.008  -0.003   0.002  -0.000   0.001
 -0.000   0.001   0.004   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.001  -0.000   0.006   0.001  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.982  -0.047   0.002  -0.009   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.047   0.598  -0.004  -0.146   0.029   0.001   0.027  -0.004  -0.016  -0.011  -0.057   0.077  -0.033  -0.003  -0.005  -0.009
  0.002  -0.004   2.021  -0.003  -0.007  -0.009   0.002   0.004   0.013  -0.078   0.012  -0.034   0.021  -0.001  -0.006   0.002
 -0.009  -0.146  -0.003   2.004   0.003   0.002   0.003  -0.003  -0.033   0.003  -0.086  -0.008  -0.002  -0.004  -0.002  -0.006
  0.003   0.029  -0.007   0.003   2.020   0.004  -0.003  -0.008  -0.001  -0.034  -0.033  -0.083   0.032  -0.002  -0.004  -0.002
 -0.001   0.001  -0.009   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.019  -0.004   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.027   0.002   0.003  -0.003  -0.000   0.004   0.001   0.012  -0.003   0.021   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.008  -0.001   0.001   0.006  -0.000   0.013   0.012   0.022  -0.008  -0.000   0.002   0.002
  0.007  -0.016   0.013  -0.033  -0.001  -0.005   0.012  -0.000   0.363  -0.025   0.107   0.052   0.027   0.053  -0.004   0.019
  0.003  -0.011  -0.078   0.003  -0.034   0.019  -0.003   0.013  -0.025   0.337  -0.022   0.116   0.052  -0.005   0.050  -0.004
  0.012  -0.057   0.012  -0.086  -0.033  -0.004   0.021   0.012   0.107  -0.022   0.357   0.030   0.045   0.020  -0.004   0.048
 -0.006   0.077  -0.034  -0.008  -0.083   0.013   0.006   0.022   0.052   0.116   0.030   0.346   0.070   0.006   0.019   0.005
  0.001  -0.033   0.021  -0.002   0.032  -0.005   0.001  -0.008   0.027   0.052   0.045   0.070   0.477   0.005   0.010   0.005
  0.002  -0.003  -0.001  -0.004  -0.002  -0.001   0.002  -0.000   0.053  -0.005   0.020   0.006   0.005   0.008  -0.001   0.003
  0.001  -0.005  -0.006  -0.002  -0.004   0.003  -0.001   0.002  -0.004   0.050  -0.004   0.019   0.010  -0.001   0.008  -0.001
  0.001  -0.009   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.004   0.048   0.005   0.005   0.003  -0.001   0.007
  0.000   0.012  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.006   0.019   0.006   0.050   0.012   0.001   0.003   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.001   0.000  -0.001   0.005   0.010   0.005   0.012   0.066   0.001   0.002   0.001
 -0.013   0.037  -0.023   0.027  -0.066   0.012  -0.016   0.006  -0.142  -0.010  -0.153  -0.157  -0.278  -0.022  -0.003  -0.022
  0.034  -0.440   0.001  -0.009   0.001   0.013  -0.035  -0.008  -0.340   0.048  -0.159  -0.059   0.038  -0.053   0.011  -0.024
 -0.007   0.149  -0.151  -0.027   0.076   0.022   0.010  -0.040   0.003  -0.351   0.016  -0.245  -0.237   0.002  -0.060   0.003
 -0.001   0.108   0.022  -0.155  -0.027  -0.008   0.019   0.004   0.172  -0.010  -0.115  -0.018  -0.014   0.026  -0.005  -0.017
  0.019  -0.261   0.079   0.062  -0.130  -0.041  -0.016   0.011  -0.060  -0.257  -0.041  -0.394  -0.272  -0.009  -0.041  -0.006
  0.002  -0.031   0.055  -0.002   0.081  -0.027  -0.001  -0.030   0.029  -0.226  -0.016  -0.251  -0.234   0.004  -0.039  -0.002
 -0.017  -0.008   0.126   0.036  -0.004  -0.032  -0.019  -0.002  -0.151   0.186  -0.133   0.016   0.426  -0.027   0.032  -0.019
  0.013  -0.024   0.042  -0.032   0.074  -0.019   0.017  -0.008   0.199   0.024   0.154   0.184   0.299   0.027   0.005   0.023
 -0.038   0.479   0.001  -0.001  -0.011  -0.014   0.039   0.012   0.375  -0.066   0.181   0.072  -0.034   0.060  -0.013   0.026
  0.008  -0.159   0.181   0.033  -0.092  -0.031  -0.012   0.045   0.029   0.413  -0.045   0.285   0.249   0.000   0.069  -0.005
  0.001  -0.094  -0.024   0.171   0.035   0.008  -0.022  -0.007  -0.208   0.019   0.160   0.004   0.007  -0.031   0.006   0.023
 -0.021   0.293  -0.092  -0.067   0.145   0.045   0.017  -0.015   0.095   0.280  -0.010   0.464   0.298   0.012   0.045   0.003
 -0.003   0.047  -0.065   0.004  -0.096   0.030   0.001   0.035  -0.018   0.274   0.014   0.296   0.244  -0.004   0.045   0.002
  0.017   0.013  -0.144  -0.041   0.001   0.037   0.021   0.003   0.198  -0.204   0.122   0.005  -0.527   0.032  -0.036   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0483: real time      0.0483
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7671: real time      0.7673
    STRESS:  cpu time      1.0857: real time      1.0864
    FORCOR:  cpu time      0.0207: real time      0.0207
    FORHAR:  cpu time      0.0063: real time      0.0063
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5267.99260  5109.58914-15112.68388     0.88942    -0.09212   235.77467
  Hartree 10066.37303  9938.80445 -7940.44045     0.60630     0.44218   120.96767
  E(xc)   -1031.00266 -1031.57118 -1034.79164    -0.00411    -0.00279     0.70463
  Local  -20293.15736-19997.98947 18112.82950    -1.51147    -0.34605  -358.17237
  n-local  2083.86575  2086.44260  2096.24661     0.00617     0.03056    -2.78419
  augment  -547.47637  -544.53866  -543.10966     0.00913     0.00261    -0.45904
  Kinetic  3932.60330  3913.33039  3907.51178     0.05161    -0.16837     4.23395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.09107   -12.22209    -0.72709     0.04704    -0.13399     0.26532
  in kB      -9.05567   -15.60825    -0.92853     0.06007    -0.17111     0.33883
  external pressure =       -8.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.549E+02 -.775E+02 0.643E+03   0.527E+02 0.759E+02 -.636E+03   0.181E+01 0.228E+01 -.617E+01   -.820E-02 -.149E-01 0.161E-02
   -.998E+02 -.937E+02 -.629E+03   0.955E+02 0.942E+02 0.623E+03   0.429E+01 -.602E+00 0.557E+01   -.969E-02 0.138E-01 0.191E-01
   0.931E+02 -.524E+02 -.886E+01   -.900E+02 0.549E+02 0.643E+01   -.319E+01 -.245E+01 0.250E+01   0.112E-01 -.521E-01 -.693E-02
   -.543E+02 0.769E+02 0.645E+03   0.522E+02 -.754E+02 -.638E+03   0.178E+01 -.227E+01 -.625E+01   -.352E-02 0.438E-01 0.112E-01
   -.997E+02 0.885E+02 -.630E+03   0.954E+02 -.893E+02 0.624E+03   0.429E+01 0.874E+00 0.562E+01   -.621E-02 0.654E-02 -.432E-01
   0.920E+02 0.498E+02 -.101E+02   -.888E+02 -.523E+02 0.773E+01   -.318E+01 0.247E+01 0.255E+01   0.416E-02 0.160E-01 -.378E-01
   0.162E+02 -.203E+02 0.684E+03   -.155E+02 0.195E+02 -.677E+03   -.671E+00 0.425E+00 -.640E+01   -.115E-01 -.104E+00 -.164E-01
   0.263E+02 0.177E+02 -.596E+03   -.249E+02 -.178E+02 0.590E+03   -.144E+01 0.261E+00 0.642E+01   -.206E-02 -.637E-01 -.493E-01
   0.224E+02 0.861E+01 -.425E+02   -.221E+02 -.803E+01 0.403E+02   -.256E+00 -.635E+00 0.216E+01   -.165E-01 0.785E-01 0.656E-02
   0.162E+02 0.192E+02 0.685E+03   -.155E+02 -.183E+02 -.678E+03   -.669E+00 -.411E+00 -.644E+01   0.218E-02 -.450E-01 -.184E-02
   0.314E+02 -.145E+02 -.596E+03   -.297E+02 0.149E+02 0.589E+03   -.173E+01 -.417E+00 0.638E+01   -.550E-02 -.392E-01 -.443E-01
   0.210E+02 -.263E+01 -.409E+02   -.209E+02 0.199E+01 0.386E+02   -.190E+00 0.527E+00 0.235E+01   0.438E-02 0.782E-01 0.230E-02
   0.427E+01 -.525E+02 0.366E+03   -.395E+01 0.529E+02 -.366E+03   0.275E+00 -.819E+00 -.309E+00   -.175E-01 0.793E-01 0.235E-01
   0.622E+01 -.746E+02 -.355E+03   -.612E+01 0.742E+02 0.355E+03   -.126E+00 0.294E+00 0.433E+00   -.105E-01 0.552E-01 -.182E-01
   0.400E+01 -.139E+02 0.133E+02   -.428E+01 0.136E+02 -.128E+02   0.274E+00 0.340E+00 -.503E+00   0.139E-01 -.350E-01 -.472E-01
   0.382E+01 0.542E+02 0.366E+03   -.355E+01 -.547E+02 -.366E+03   0.303E+00 0.805E+00 -.329E+00   0.540E-02 0.314E-01 0.253E-01
   0.849E+01 0.779E+02 -.356E+03   -.831E+01 -.775E+02 0.355E+03   -.228E+00 -.460E+00 0.376E+00   -.206E-02 0.383E-02 -.270E-01
   0.514E+01 0.134E+02 0.112E+02   -.536E+01 -.131E+02 -.108E+02   0.218E+00 -.262E+00 -.318E+00   -.152E-01 -.219E-01 -.529E-01
   0.487E+02 0.371E+02 0.370E+03   -.498E+02 -.366E+02 -.369E+03   0.159E+01 -.109E+00 -.647E+00   -.472E-03 0.197E-01 0.180E-01
   0.925E+02 0.566E+02 -.373E+03   -.921E+02 -.566E+02 0.372E+03   -.442E+00 0.502E-01 0.364E+00   -.152E-01 0.762E-02 -.196E-01
   -.221E+02 0.322E+02 0.709E+01   0.224E+02 -.324E+02 -.724E+01   -.280E+00 0.151E+00 0.218E+00   -.868E-02 0.763E-02 -.348E-01
   0.490E+02 -.379E+02 0.369E+03   -.501E+02 0.373E+02 -.368E+03   0.160E+01 0.139E+00 -.593E+00   -.367E-01 0.193E-01 0.570E-02
   0.921E+02 -.584E+02 -.373E+03   -.916E+02 0.584E+02 0.373E+03   -.354E+00 -.121E+00 0.398E+00   -.230E-01 0.318E-02 0.579E-02
   -.234E+02 -.324E+02 0.838E+01   0.237E+02 0.327E+02 -.851E+01   -.229E+00 -.184E+00 0.157E+00   -.237E-01 -.921E-01 -.964E-02
   -.542E+02 -.472E+02 -.433E+02   0.536E+02 0.463E+02 0.431E+02   0.574E+00 0.907E+00 0.134E+00   0.492E-01 0.500E-01 0.266E-01
   -.191E+02 -.384E+02 0.314E+03   0.200E+02 0.394E+02 -.314E+03   -.179E+01 -.155E+01 -.160E+01   0.138E-01 -.872E-01 -.649E-02
   -.659E+02 -.730E+02 -.353E+03   0.654E+02 0.721E+02 0.353E+03   0.485E+00 0.857E+00 0.126E+00   0.925E-02 -.319E-01 0.830E-02
   -.553E+02 0.457E+02 -.409E+02   0.547E+02 -.448E+02 0.408E+02   0.637E+00 -.870E+00 0.114E+00   0.118E-01 0.468E-02 -.173E-01
   -.189E+02 0.378E+02 0.315E+03   0.199E+02 -.387E+02 -.314E+03   -.181E+01 0.156E+01 -.164E+01   0.638E-02 0.236E-01 0.308E-02
   -.672E+02 0.736E+02 -.354E+03   0.667E+02 -.727E+02 0.354E+03   0.581E+00 -.798E+00 0.126E+00   0.480E-02 -.640E-02 -.277E-02
 -----------------------------------------------------------------------------------------------
   -.205E+01 0.610E-01 -.450E+01   -.156E-12 -.995E-13 0.000E+00   0.213E+01 -.100E-01 0.480E+01   -.798E-01 -.509E-01 -.278E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.323254      0.709120      0.297294
      1.70130      4.42125      4.35534         0.000833     -0.019150     -0.028460
      5.57853      3.25604      2.26051        -0.047646     -0.022985      0.059440
      5.59290     10.85131      0.43811        -0.325450     -0.710394      0.267990
      5.43363     10.90422      4.34595        -0.012657      0.090253     -0.011186
      1.85881     12.08114      2.25473         0.003669     -0.006510      0.091852
      0.94817      0.63679      0.43811         0.004610     -0.451912      0.645510
      0.74075      0.53676      4.17404         0.041181      0.026243      0.011782
      6.45931      7.07873      2.30664        -0.001575      0.016137     -0.029192
      4.66562     14.69641      0.43811         0.018991      0.473710      0.623379
      4.46936     14.80669      4.16870        -0.052381     -0.059987      0.032748
      2.74213      8.26281      2.29810        -0.008592     -0.026613      0.037661
      1.06958      7.21918      0.43811         0.579535     -0.323954      0.139537
      1.11932      7.05046      4.16846        -0.036541     -0.045634     -0.000278
      6.19517      0.47383      2.30241         0.011691      0.008149     -0.043683
      4.78703      8.11402      0.43811         0.586429      0.318743      0.139620
      4.84211      8.29265      4.17606        -0.047815     -0.057855     -0.029547
      2.47956     14.85684      2.29623        -0.022249      0.029772      0.050114
      2.71433     10.43072      0.43811         0.530967      0.442322     -0.150543
      2.78217     11.04412      4.56443        -0.012768      0.132749      0.045802
      4.69297     12.63235      2.29883         0.000413     -0.031238      0.034204
      6.43178      4.90248      0.43811         0.534382     -0.427819     -0.120893
      6.48307      4.25600      4.59456         0.062871     -0.135728      0.039816
      0.96789      2.70476      2.30276         0.038040      0.016601      0.014207
      3.55373      5.29860      2.43646        -0.026926      0.010128      0.011364
      3.75909      2.19525      0.43811        -0.792413     -0.668699     -1.011219
      2.96802      1.72836      5.19897         0.027049     -0.018179     -0.053615
      7.27245     10.02416      2.42782        -0.001352      0.017995      0.004259
      0.04164     13.13795      0.43811        -0.795177      0.677707     -1.026673
     -0.75457     13.59237      5.19251         0.066135      0.037028     -0.041290
 -----------------------------------------------------------------------------------
    total drift:                                0.003297      0.000119      0.012512


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.09253708 eV

  energy  without entropy=     -189.63622128  energy(sigma->0) =     -189.94043181
 
 d Force = 0.1585167E-01[ 0.115E-01, 0.202E-01]  d Energy = 0.1597903E-01-0.127E-03
 d Force = 0.4877033E+02[ 0.486E+02, 0.490E+02]  d Ewald  = 0.4876958E+02 0.748E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0253: real time      0.0253


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.09107      0.04704      0.26532
      0.04704    -12.22209     -0.13399
      0.26532     -0.13399     -0.72709
  FORCES: max atom, RMS     0.154790    0.061702
  FORCE total and by dimension    0.337957    0.135728
  Stress total and by dimension   14.155302   12.222089
 Conjugate gradient step on ions:
 trial-energy change:   -0.015979  1 .order   -0.015852   -0.020191   -0.011513
  (g-gl).g = 0.846E-02      g.g   = 0.764E-02  gl.gl    = 0.122E-01
 g(Force)  = 0.764E-02   g(Stress)= 0.000E+00 ortho     = 0.479E-03
 gamma     =   0.69063
 trial     =   2.53411
 opt step  =   5.36745  (harmonic =   5.89591) maximal distance =0.08990677
 next E    =  -190.099151   (d E  =  -0.02259)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0052: real time      0.0178
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1949: real time      0.1949
     LOOP+:  cpu time     70.2221: real time     70.5876


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0207
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      1.8581: real time      1.8589
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9273: real time      1.9288

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1048894E+00  (-0.1607724E+01)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6406676 magnetization 

 Broyden mixing:
  rms(total) = 0.24381E+00    rms(broyden)= 0.24379E+00
  rms(prec ) = 0.25195E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12011.40740322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22160451
  PAW double counting   =     19673.13102518   -19340.69785151
  entropy T*S    EENTRO =        -0.46486605
  eigenvalues    EBANDS =     -2263.87268012
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.98765311 eV

  energy without entropy =     -189.52278706  energy(sigma->0) =     -189.83269776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7470: real time      2.7487
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0439
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8165: real time      2.8298

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.7238371E+00  (-0.3517319E+00)
 number of electron     251.9999987 magnetization 
 augmentation part      -27.9384579 magnetization 

 Broyden mixing:
  rms(total) = 0.20929E+01    rms(broyden)= 0.20927E+01
  rms(prec ) = 0.29599E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0353
  0.0353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12010.93140045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.21976107
  PAW double counting   =     19688.14982966   -19355.71428907
  entropy T*S    EENTRO =        -0.40560394
  eigenvalues    EBANDS =     -2265.13230554
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.71149017 eV

  energy without entropy =     -190.30588624  energy(sigma->0) =     -190.57628886


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0338
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0894: real time      3.0904
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1604: real time      3.1734

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.4277097E+00  (-0.3874758E+00)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.4707236 magnetization 

 Broyden mixing:
  rms(total) = 0.10321E+01    rms(broyden)= 0.10318E+01
  rms(prec ) = 0.14152E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0836
  0.1459  0.0212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12011.10450467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22822370
  PAW double counting   =     19688.33085069   -19355.93516476
  entropy T*S    EENTRO =        -0.34310999
  eigenvalues    EBANDS =     -2264.56259350
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.28378044 eV

  energy without entropy =     -189.94067045  energy(sigma->0) =     -190.16941044


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1845: real time      3.2182
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2548: real time      3.3001

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.1226264E+00  (-0.4202383E+00)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3821197 magnetization 

 Broyden mixing:
  rms(total) = 0.12563E+01    rms(broyden)= 0.12560E+01
  rms(prec ) = 0.17227E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1901
  0.5146  0.0318  0.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12011.37371937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22986868
  PAW double counting   =     19688.05780134   -19355.70498484
  entropy T*S    EENTRO =        -0.33316652
  eigenvalues    EBANDS =     -2264.38472426
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.40640688 eV

  energy without entropy =     -190.07324036  energy(sigma->0) =     -190.29535137


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0327
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9702: real time      2.9713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0409: real time      3.0533

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1980887E+00  (-0.5241168E+00)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.4262974 magnetization 

 Broyden mixing:
  rms(total) = 0.15191E+01    rms(broyden)= 0.15189E+01
  rms(prec ) = 0.20523E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1979
  0.6899  0.0222  0.0397  0.0397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12012.28049915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.25291865
  PAW double counting   =     19687.51145836   -19355.33019882
  entropy T*S    EENTRO =        -0.32967775
  eigenvalues    EBANDS =     -2263.53101495
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.60449556 eV

  energy without entropy =     -190.27481781  energy(sigma->0) =     -190.49460298


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8740: real time      2.8753
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9444: real time      2.9566

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.1969400E+00  (-0.3799929E+00)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7957249 magnetization 

 Broyden mixing:
  rms(total) = 0.11350E+01    rms(broyden)= 0.11348E+01
  rms(prec ) = 0.15905E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1757
  0.7345  0.0446  0.0446  0.0225  0.0321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12012.35681263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.27061391
  PAW double counting   =     19687.11225331   -19355.06142695
  entropy T*S    EENTRO =        -0.25385757
  eigenvalues    EBANDS =     -2263.22084373
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.40755556 eV

  energy without entropy =     -190.15369799  energy(sigma->0) =     -190.32293637


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0280
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8519: real time      2.8527
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9215: real time      2.9302

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.2473907E+00  (-0.1375830E+00)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7732792 magnetization 

 Broyden mixing:
  rms(total) = 0.67927E+00    rms(broyden)= 0.67905E+00
  rms(prec ) = 0.92442E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1568
  0.7448  0.0590  0.0429  0.0429  0.0225  0.0286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12012.50063813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.27222600
  PAW double counting   =     19686.60267553   -19354.56811156
  entropy T*S    EENTRO =        -0.41383638
  eigenvalues    EBANDS =     -2262.65499843
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.16016488 eV

  energy without entropy =     -189.74632850  energy(sigma->0) =     -190.02221942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7824: real time      2.7833
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8534: real time      2.8652

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.3044261E-01  (-0.8547958E-01)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.9724834 magnetization 

 Broyden mixing:
  rms(total) = 0.35388E+00    rms(broyden)= 0.35369E+00
  rms(prec ) = 0.49201E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1619
  0.7338  0.2142  0.0500  0.0500  0.0385  0.0224  0.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12012.55861348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.27029748
  PAW double counting   =     19686.15641205   -19354.11998641
  entropy T*S    EENTRO =        -0.37444823
  eigenvalues    EBANDS =     -2262.60590178
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.12972227 eV

  energy without entropy =     -189.75527404  energy(sigma->0) =     -190.00490620


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0302: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9119: real time      2.9133
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9923: real time      2.9941

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.3510440E-01  (-0.5325206E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.7967645 magnetization 

 Broyden mixing:
  rms(total) = 0.56403E+00    rms(broyden)= 0.56392E+00
  rms(prec ) = 0.73470E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1610
  0.6769  0.3834  0.0514  0.0514  0.0391  0.0391  0.0225  0.0240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12011.02244968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.25441898
  PAW double counting   =     19683.67814500   -19351.54413222
  entropy T*S    EENTRO =        -0.40142221
  eigenvalues    EBANDS =     -2264.23190465
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.16482668 eV

  energy without entropy =     -189.76340447  energy(sigma->0) =     -190.03101927


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0327
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9473: real time      2.9488
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0191: real time      3.0319

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.5767176E-01  (-0.2822438E-01)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.7081024 magnetization 

 Broyden mixing:
  rms(total) = 0.18155E+00    rms(broyden)= 0.18142E+00
  rms(prec ) = 0.23409E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1500
  0.6591  0.3837  0.0642  0.0642  0.0477  0.0477  0.0369  0.0225  0.0242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12010.15816631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.24062593
  PAW double counting   =     19681.57121400   -19349.35238405
  entropy T*S    EENTRO =        -0.44932309
  eigenvalues    EBANDS =     -2265.06163951
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10715492 eV

  energy without entropy =     -189.65783183  energy(sigma->0) =     -189.95738055


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0304: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9683: real time      2.9760
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0480: real time      3.0562

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.1571686E-02  (-0.1026010E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.7132676 magnetization 

 Broyden mixing:
  rms(total) = 0.17316E+00    rms(broyden)= 0.17311E+00
  rms(prec ) = 0.22490E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1965
  0.5991  0.5991  0.4826  0.0504  0.0504  0.0572  0.0422  0.0371  0.0225  0.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.99746133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23887393
  PAW double counting   =     19681.11641644   -19348.88463282
  entropy T*S    EENTRO =        -0.44582784
  eigenvalues    EBANDS =     -2265.23546972
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10558323 eV

  energy without entropy =     -189.65975539  energy(sigma->0) =     -189.95697395


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9142: real time      2.9286
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9837: real time      3.0100

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.7266661E-02  (-0.1124441E-01)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6623688 magnetization 

 Broyden mixing:
  rms(total) = 0.24578E+00    rms(broyden)= 0.24575E+00
  rms(prec ) = 0.32133E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2062
  0.7389  0.7389  0.4565  0.0511  0.0511  0.0553  0.0467  0.0467  0.0369  0.0225
  0.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.54011356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23176185
  PAW double counting   =     19678.53426462   -19346.25126246
  entropy T*S    EENTRO =        -0.45158563
  eigenvalues    EBANDS =     -2265.73843280
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11284989 eV

  energy without entropy =     -189.66126427  energy(sigma->0) =     -189.96232135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0335: real time      0.0340
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9490: real time      2.9549
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0336: real time      3.0399

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1138265E-01  (-0.7162931E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.6471780 magnetization 

 Broyden mixing:
  rms(total) = 0.11082E+00    rms(broyden)= 0.11078E+00
  rms(prec ) = 0.14208E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2634
  0.9510  0.9510  0.4599  0.4599  0.0505  0.0505  0.0558  0.0558  0.0432  0.0371
  0.0225  0.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.55614398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22831457
  PAW double counting   =     19677.21621660   -19344.90377859
  entropy T*S    EENTRO =        -0.45982809
  eigenvalues    EBANDS =     -2265.72876585
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10146724 eV

  energy without entropy =     -189.64163915  energy(sigma->0) =     -189.94819121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0318: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8021: real time      2.8039
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8852: real time      2.8878

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.2837736E-02  (-0.4613622E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.6130979 magnetization 

 Broyden mixing:
  rms(total) = 0.14884E+00    rms(broyden)= 0.14882E+00
  rms(prec ) = 0.19528E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2667
  1.0596  1.0596  0.4770  0.4770  0.0225  0.0241  0.0505  0.0505  0.0371  0.0434
  0.0569  0.0569  0.0527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.38630339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22451181
  PAW double counting   =     19674.71229761   -19342.37005842
  entropy T*S    EENTRO =        -0.46456306
  eigenvalues    EBANDS =     -2265.92270761
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10430498 eV

  energy without entropy =     -189.63974191  energy(sigma->0) =     -189.94945062


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0302
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0989: real time      3.1019
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0432: real time      0.0434
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1686: real time      3.1816

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.3542434E-02  (-0.3425441E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.5949292 magnetization 

 Broyden mixing:
  rms(total) = 0.67028E-01    rms(broyden)= 0.66992E-01
  rms(prec ) = 0.85911E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2856
  1.1586  1.1586  0.4815  0.4815  0.3275  0.0225  0.0241  0.0505  0.0505  0.0568
  0.0568  0.0371  0.0436  0.0485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.29482944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22242295
  PAW double counting   =     19673.54935335   -19341.18905874
  entropy T*S    EENTRO =        -0.47137704
  eigenvalues    EBANDS =     -2266.01979171
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10076254 eV

  energy without entropy =     -189.62938550  energy(sigma->0) =     -189.94363686


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0326: real time      0.0331
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8848: real time      2.9359
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9668: real time      3.0184

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.2688179E-02  (-0.2743167E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6023090 magnetization 

 Broyden mixing:
  rms(total) = 0.12564E+00    rms(broyden)= 0.12562E+00
  rms(prec ) = 0.16112E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3162
  1.3607  1.3607  0.5926  0.5926  0.3972  0.0225  0.0241  0.0505  0.0505  0.0371
  0.0562  0.0562  0.0436  0.0494  0.0494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.30253556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22282980
  PAW double counting   =     19672.46945701   -19340.10576127
  entropy T*S    EENTRO =        -0.46666122
  eigenvalues    EBANDS =     -2266.02329759
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10345072 eV

  energy without entropy =     -189.63678951  energy(sigma->0) =     -189.94789698


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0339
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9193: real time      2.9315
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9917: real time      3.0162

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.2549838E-02  (-0.1910293E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.5930104 magnetization 

 Broyden mixing:
  rms(total) = 0.69129E-01    rms(broyden)= 0.69107E-01
  rms(prec ) = 0.89151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3962
  1.7687  1.7687  0.7273  0.7273  0.4534  0.4534  0.0225  0.0241  0.0505  0.0505
  0.0371  0.0566  0.0566  0.0525  0.0439  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.20631797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22262120
  PAW double counting   =     19670.36982223   -19337.99311529
  entropy T*S    EENTRO =        -0.47053607
  eigenvalues    EBANDS =     -2266.12589310
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10090089 eV

  energy without entropy =     -189.63036482  energy(sigma->0) =     -189.94405553


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6632: real time      2.6647
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7353: real time      2.7446

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.1295973E-03  (-0.7960547E-03)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6070589 magnetization 

 Broyden mixing:
  rms(total) = 0.71264E-01    rms(broyden)= 0.71259E-01
  rms(prec ) = 0.93282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4535
  2.0738  2.0738  0.8268  0.8268  0.5251  0.5251  0.4181  0.0225  0.0241  0.0505
  0.0505  0.0566  0.0566  0.0371  0.0525  0.0438  0.0457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.25952460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22548490
  PAW double counting   =     19666.41476992   -19334.03105202
  entropy T*S    EENTRO =        -0.46799600
  eigenvalues    EBANDS =     -2266.08523078
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10103048 eV

  energy without entropy =     -189.63303448  energy(sigma->0) =     -189.94503181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8089: real time      2.8100
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8791: real time      2.8921

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1544633E-02  (-0.1376388E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6115490 magnetization 

 Broyden mixing:
  rms(total) = 0.11219E+00    rms(broyden)= 0.11218E+00
  rms(prec ) = 0.15000E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4428
  2.1384  2.1384  0.8476  0.8476  0.5417  0.5417  0.4255  0.0225  0.0241  0.0505
  0.0505  0.0371  0.0566  0.0566  0.0438  0.0456  0.0524  0.0503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.28640010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22853716
  PAW double counting   =     19663.45218276   -19331.06796925
  entropy T*S    EENTRO =        -0.46789053
  eigenvalues    EBANDS =     -2266.06355327
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10257512 eV

  energy without entropy =     -189.63468459  energy(sigma->0) =     -189.94661161


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7037: real time      2.7051
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0440
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7742: real time      2.7866

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.2042441E-02  (-0.1110708E-02)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6193743 magnetization 

 Broyden mixing:
  rms(total) = 0.58536E-01    rms(broyden)= 0.58518E-01
  rms(prec ) = 0.76755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5142
  3.6538  1.3957  0.9889  0.9889  0.6485  0.6485  0.4781  0.4781  0.0225  0.0241
  0.0505  0.0505  0.0371  0.0566  0.0566  0.0524  0.0438  0.0457  0.0498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.35806708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22961632
  PAW double counting   =     19662.51886222   -19330.13453665
  entropy T*S    EENTRO =        -0.46721649
  eigenvalues    EBANDS =     -2265.99170908
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10053267 eV

  energy without entropy =     -189.63331618  energy(sigma->0) =     -189.94479384


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6360: real time      2.6372
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7087: real time      2.7215

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.2813381E-03  (-0.4602632E-03)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6331582 magnetization 

 Broyden mixing:
  rms(total) = 0.34607E-01    rms(broyden)= 0.34594E-01
  rms(prec ) = 0.44683E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5422
  3.9826  1.3831  1.0512  1.0512  0.7111  0.7111  0.5089  0.5089  0.4462  0.0225
  0.0241  0.0505  0.0505  0.0371  0.0566  0.0566  0.0524  0.0438  0.0457  0.0498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.43375468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23288900
  PAW double counting   =     19659.92753452   -19327.55036850
  entropy T*S    EENTRO =        -0.46315669
  eigenvalues    EBANDS =     -2265.91591309
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10025134 eV

  energy without entropy =     -189.63709465  energy(sigma->0) =     -189.94586578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0292
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.2135: real time      2.2144
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2853: real time      2.2944

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.8992643E-05  (-0.1888572E-03)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6332284 magnetization 

 Broyden mixing:
  rms(total) = 0.26848E-01    rms(broyden)= 0.26840E-01
  rms(prec ) = 0.35350E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5696
  4.2159  1.2755  1.2046  1.2046  0.7773  0.7773  0.5494  0.5494  0.4593  0.4593
  0.0225  0.0241  0.0505  0.0505  0.0371  0.0566  0.0566  0.0524  0.0438  0.0457
  0.0498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.46977187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23378298
  PAW double counting   =     19658.77401313   -19326.39600930
  entropy T*S    EENTRO =        -0.46292119
  eigenvalues    EBANDS =     -2265.88185418
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10024234 eV

  energy without entropy =     -189.63732115  energy(sigma->0) =     -189.94593528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0296
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7976: real time      1.7984
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8688: real time      1.8789

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.7474497E-04  (-0.5238861E-04)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6348704 magnetization 

 Broyden mixing:
  rms(total) = 0.15553E-01    rms(broyden)= 0.15550E-01
  rms(prec ) = 0.20146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5918
  4.3683  1.3727  1.3727  1.1753  0.8219  0.8219  0.6127  0.6127  0.4716  0.4716
  0.4292  0.0225  0.0241  0.0505  0.0505  0.0371  0.0566  0.0566  0.0524  0.0438
  0.0457  0.0498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.49324532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23451522
  PAW double counting   =     19658.15516375   -19325.78172975
  entropy T*S    EENTRO =        -0.46291789
  eigenvalues    EBANDS =     -2265.85447171
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10016760 eV

  energy without entropy =     -189.63724971  energy(sigma->0) =     -189.94586163


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0307: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6268: real time      1.6275
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7076: real time      1.7086

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3738479E-04  (-0.1884827E-04)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6364642 magnetization 

 Broyden mixing:
  rms(total) = 0.10837E-01    rms(broyden)= 0.10835E-01
  rms(prec ) = 0.13920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6275
  4.4478  1.6873  1.6873  1.1250  0.8830  0.8830  0.6646  0.6646  0.5183  0.5183
  0.4320  0.4320  0.0225  0.0241  0.0505  0.0505  0.0371  0.0566  0.0566  0.0524
  0.0438  0.0457  0.0498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.50478597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23491178
  PAW double counting   =     19657.85063814   -19325.48252377
  entropy T*S    EENTRO =        -0.46302557
  eigenvalues    EBANDS =     -2265.83786292
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10013021 eV

  energy without entropy =     -189.63710464  energy(sigma->0) =     -189.94578836


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0312
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7064: real time      1.7101
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7783: real time      1.7926

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.9806034E-05  (-0.1276481E-04)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6383172 magnetization 

 Broyden mixing:
  rms(total) = 0.74323E-02    rms(broyden)= 0.74287E-02
  rms(prec ) = 0.95156E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  4.5030  2.0419  2.0419  1.1121  0.9427  0.9427  0.7542  0.7542  0.5911  0.5911
  0.4794  0.4794  0.3872  0.0225  0.0241  0.0505  0.0505  0.0371  0.0566  0.0566
  0.0524  0.0438  0.0457  0.0498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.50808915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23499520
  PAW double counting   =     19657.67940504   -19325.31687320
  entropy T*S    EENTRO =        -0.46282329
  eigenvalues    EBANDS =     -2265.82925310
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10012041 eV

  energy without entropy =     -189.63729712  energy(sigma->0) =     -189.94584598


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0314: real time      0.0319
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6805: real time      1.6812
       DOS:  cpu time      0.0111: real time      0.0111
    --------------------------------------------
      LOOP:  cpu time      1.7275: real time      1.7286

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5754078E-05  (-0.6272437E-05)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.6383172 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.07037311
  -Hartree energ DENC   =    -12009.50892724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23479489
  PAW double counting   =     19657.57376701   -19325.21616756
  entropy T*S    EENTRO =        -0.46277513
  eigenvalues    EBANDS =     -2265.82332473
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.10011465 eV

  energy without entropy =     -189.63733953  energy(sigma->0) =     -189.94585628


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8989       2 -81.9054       3 -81.8253       4 -81.8983       5 -81.9052
       6 -81.8274       7 -81.7974       8 -81.8225       9 -81.8937      10 -81.7978
      11 -81.8215      12 -81.8982      13 -88.4510      14 -88.4650      15 -89.8392
      16 -88.4384      17 -88.4715      18 -89.8305      19 -88.5707      20 -88.5232
      21 -89.5484      22 -88.5778      23 -88.5215      24 -89.5618      25 -89.0866
      26 -88.9741      27 -88.8173      28 -89.0995      29 -88.9816      30 -88.8456
 
 
 
 E-fermi :   2.5561     XC(G=0):  -6.7869     alpha+bet : -7.7536

 Fermi energy:         2.5560804623

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6589      2.00000
      2     -32.6270      2.00000
      3     -32.6005      2.00000
      4     -32.5977      2.00000
      5     -32.5395      2.00000
      6     -32.5103      2.00000
      7     -32.5036      2.00000
      8     -32.4930      2.00000
      9     -32.2231      2.00000
     10     -32.2170      2.00000
     11     -32.1883      2.00000
     12     -32.1518      2.00000
     13     -16.1789      2.00000
     14     -16.1115      2.00000
     15     -15.9577      2.00000
     16     -15.8908      2.00000
     17     -15.8242      2.00000
     18     -15.7730      2.00000
     19     -15.7637      2.00000
     20     -15.7504      2.00000
     21     -15.6586      2.00000
     22     -15.6362      2.00000
     23     -15.6183      2.00000
     24     -15.5574      2.00000
     25     -15.5377      2.00000
     26     -15.5300      2.00000
     27     -15.5148      2.00000
     28     -15.4955      2.00000
     29     -15.4620      2.00000
     30     -15.4050      2.00000
     31     -15.4035      2.00000
     32     -15.3879      2.00000
     33     -15.3861      2.00000
     34     -15.3539      2.00000
     35     -15.3370      2.00000
     36     -15.3287      2.00000
     37     -15.3164      2.00000
     38     -15.2870      2.00000
     39     -15.2261      2.00000
     40     -15.2177      2.00000
     41     -15.2007      2.00000
     42     -15.1413      2.00000
     43     -15.1283      2.00000
     44     -15.1200      2.00000
     45     -14.9920      2.00000
     46     -14.9775      2.00000
     47     -14.9506      2.00000
     48     -14.7926      2.00000
     49     -10.6441      2.00000
     50     -10.5307      2.00000
     51     -10.2816      2.00000
     52     -10.2714      2.00000
     53      -9.9509      2.00000
     54      -9.8137      2.00000
     55      -9.7307      2.00000
     56      -9.6785      2.00000
     57      -9.6436      2.00000
     58      -9.4849      2.00000
     59      -9.4596      2.00000
     60      -9.3032      2.00000
     61      -9.1432      2.00000
     62      -9.0782      2.00000
     63      -9.0369      2.00000
     64      -9.0277      2.00000
     65      -8.8680      2.00000
     66      -8.7828      2.00000
     67      -2.5324      2.00000
     68      -2.5070      2.00000
     69      -2.3332      2.00000
     70      -2.2790      2.00000
     71      -1.9912      2.00000
     72      -1.9834      2.00000
     73      -1.7737      2.00000
     74      -1.7391      2.00000
     75      -1.6901      2.00000
     76      -1.6848      2.00000
     77      -1.5196      2.00000
     78      -1.4307      2.00000
     79      -1.2592      2.00000
     80      -1.2338      2.00000
     81      -1.2037      2.00000
     82      -1.1113      2.00000
     83      -1.0522      2.00000
     84      -1.0024      2.00000
     85      -0.9452      2.00000
     86      -0.8840      2.00000
     87      -0.7343      2.00000
     88      -0.6728      2.00000
     89      -0.6662      2.00000
     90      -0.6237      2.00000
     91      -0.6116      2.00000
     92      -0.5816      2.00000
     93      -0.4848      2.00000
     94      -0.4221      2.00000
     95      -0.3747      2.00000
     96      -0.3120      2.00000
     97      -0.2524      2.00000
     98      -0.2415      2.00000
     99      -0.1891      2.00000
    100      -0.1415      2.00000
    101      -0.0989      2.00000
    102      -0.0248      2.00000
    103       0.0263      2.00000
    104       0.0531      2.00000
    105       0.1197      2.00000
    106       0.1545      2.00000
    107       0.2033      2.00000
    108       0.2322      2.00000
    109       0.3247      2.00000
    110       0.3768      2.00000
    111       0.4350      2.00000
    112       0.4690      2.00000
    113       0.5170      2.00000
    114       0.5285      2.00000
    115       0.5324      2.00000
    116       0.7401      2.00000
    117       0.7934      2.00000
    118       0.8989      2.00000
    119       1.1535      2.00000
    120       1.2706      2.00000
    121       2.0813      2.00400
    122       2.5136      1.35035
    123       2.5184      1.31294
    124       2.5517      1.03705
    125       2.5607      0.96057
    126       2.6023      0.62002
    127       2.6090      0.56889
    128       2.6118      0.54789
    129       2.6238      0.46148
    130       2.6331      0.39890
    131       2.6391      0.36022
    132       2.6492      0.29880
    133       2.6542      0.27019
    134       2.6564      0.25805
    135       2.6640      0.21806
    136       2.6668      0.20372
    137       2.6703      0.18666
    138       2.6759      0.16099
    139       2.6855      0.11987
    140       2.6863      0.11665
    141       2.6905      0.10062
    142       2.6935      0.08933
    143       2.6957      0.08171
    144       2.7046      0.05235
    145       2.7155      0.02143
    146       2.7184      0.01408
    147       2.7217      0.00623
    148       2.7291     -0.00966
    149       2.7314     -0.01436
    150       2.7363     -0.02318
    151       2.7387     -0.02718
    152       2.7416     -0.03181

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6542      2.00000
      2     -32.6316      2.00000
      3     -32.6006      2.00000
      4     -32.5979      2.00000
      5     -32.5338      2.00000
      6     -32.5115      2.00000
      7     -32.5039      2.00000
      8     -32.4974      2.00000
      9     -32.2232      2.00000
     10     -32.2171      2.00000
     11     -32.1833      2.00000
     12     -32.1572      2.00000
     13     -16.1568      2.00000
     14     -16.0897      2.00000
     15     -15.9665      2.00000
     16     -15.9108      2.00000
     17     -15.7979      2.00000
     18     -15.7639      2.00000
     19     -15.7436      2.00000
     20     -15.7272      2.00000
     21     -15.6282      2.00000
     22     -15.6240      2.00000
     23     -15.6068      2.00000
     24     -15.5897      2.00000
     25     -15.5476      2.00000
     26     -15.5257      2.00000
     27     -15.5164      2.00000
     28     -15.5052      2.00000
     29     -15.4628      2.00000
     30     -15.4216      2.00000
     31     -15.4053      2.00000
     32     -15.3901      2.00000
     33     -15.3815      2.00000
     34     -15.3624      2.00000
     35     -15.3536      2.00000
     36     -15.3181      2.00000
     37     -15.3157      2.00000
     38     -15.2667      2.00000
     39     -15.2611      2.00000
     40     -15.2065      2.00000
     41     -15.1906      2.00000
     42     -15.1438      2.00000
     43     -15.1346      2.00000
     44     -15.1239      2.00000
     45     -15.0200      2.00000
     46     -15.0128      2.00000
     47     -14.9405      2.00000
     48     -14.8423      2.00000
     49     -10.5875      2.00000
     50     -10.5141      2.00000
     51     -10.2668      2.00000
     52     -10.2588      2.00000
     53      -9.9213      2.00000
     54      -9.8235      2.00000
     55      -9.7349      2.00000
     56      -9.6954      2.00000
     57      -9.6119      2.00000
     58      -9.4418      2.00000
     59      -9.4349      2.00000
     60      -9.3217      2.00000
     61      -9.1729      2.00000
     62      -9.0783      2.00000
     63      -9.0408      2.00000
     64      -9.0212      2.00000
     65      -8.9158      2.00000
     66      -8.8450      2.00000
     67      -2.5840      2.00000
     68      -2.5242      2.00000
     69      -2.2752      2.00000
     70      -2.2415      2.00000
     71      -2.0167      2.00000
     72      -1.9730      2.00000
     73      -1.7931      2.00000
     74      -1.7870      2.00000
     75      -1.7525      2.00000
     76      -1.6412      2.00000
     77      -1.4850      2.00000
     78      -1.4669      2.00000
     79      -1.2971      2.00000
     80      -1.2839      2.00000
     81      -1.2022      2.00000
     82      -1.1898      2.00000
     83      -1.1178      2.00000
     84      -1.0078      2.00000
     85      -0.9116      2.00000
     86      -0.8454      2.00000
     87      -0.7833      2.00000
     88      -0.7508      2.00000
     89      -0.7285      2.00000
     90      -0.6741      2.00000
     91      -0.5802      2.00000
     92      -0.5716      2.00000
     93      -0.5238      2.00000
     94      -0.5116      2.00000
     95      -0.4033      2.00000
     96      -0.3682      2.00000
     97      -0.2290      2.00000
     98      -0.1946      2.00000
     99      -0.1687      2.00000
    100      -0.0892      2.00000
    101      -0.0193      2.00000
    102       0.0011      2.00000
    103       0.0852      2.00000
    104       0.0954      2.00000
    105       0.1327      2.00000
    106       0.1832      2.00000
    107       0.1912      2.00000
    108       0.2929      2.00000
    109       0.3085      2.00000
    110       0.3319      2.00000
    111       0.3935      2.00000
    112       0.4440      2.00000
    113       0.5586      2.00000
    114       0.5685      2.00000
    115       0.7175      2.00000
    116       0.7846      2.00000
    117       0.8401      2.00000
    118       0.9589      2.00000
    119       1.1009      2.00000
    120       1.2179      2.00000
    121       2.2295      2.04309
    122       2.4761      1.62030
    123       2.5019      1.44003
    124       2.5673      0.90535
    125       2.5721      0.86465
    126       2.5997      0.64025
    127       2.6044      0.60434
    128       2.6160      0.51731
    129       2.6242      0.45912
    130       2.6337      0.39477
    131       2.6417      0.34385
    132       2.6486      0.30201
    133       2.6570      0.25478
    134       2.6584      0.24706
    135       2.6612      0.23251
    136       2.6682      0.19704
    137       2.6736      0.17117
    138       2.6750      0.16490
    139       2.6786      0.14903
    140       2.6830      0.12994
    141       2.6911      0.09821
    142       2.6940      0.08766
    143       2.7025      0.05897
    144       2.7060      0.04809
    145       2.7101      0.03606
    146       2.7206      0.00875
    147       2.7224      0.00459
    148       2.7260     -0.00332
    149       2.7281     -0.00773
    150       2.7312     -0.01394
    151       2.7362     -0.02307
    152       2.7420     -0.03237

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6437      2.00000
      2     -32.6419      2.00000
      3     -32.6006      2.00000
      4     -32.5980      2.00000
      5     -32.5233      2.00000
      6     -32.5172      2.00000
      7     -32.5049      2.00000
      8     -32.5011      2.00000
      9     -32.2232      2.00000
     10     -32.2170      2.00000
     11     -32.1731      2.00000
     12     -32.1676      2.00000
     13     -16.1128      2.00000
     14     -16.1014      2.00000
     15     -15.9495      2.00000
     16     -15.9423      2.00000
     17     -15.7563      2.00000
     18     -15.7558      2.00000
     19     -15.6951      2.00000
     20     -15.6848      2.00000
     21     -15.6477      2.00000
     22     -15.6473      2.00000
     23     -15.5874      2.00000
     24     -15.5871      2.00000
     25     -15.5504      2.00000
     26     -15.5477      2.00000
     27     -15.5136      2.00000
     28     -15.5104      2.00000
     29     -15.4499      2.00000
     30     -15.4488      2.00000
     31     -15.4136      2.00000
     32     -15.4098      2.00000
     33     -15.3831      2.00000
     34     -15.3782      2.00000
     35     -15.3494      2.00000
     36     -15.3462      2.00000
     37     -15.2976      2.00000
     38     -15.2950      2.00000
     39     -15.1942      2.00000
     40     -15.1852      2.00000
     41     -15.1710      2.00000
     42     -15.1632      2.00000
     43     -15.1296      2.00000
     44     -15.1218      2.00000
     45     -15.0788      2.00000
     46     -15.0729      2.00000
     47     -14.9096      2.00000
     48     -14.9072      2.00000
     49     -10.5145      2.00000
     50     -10.5134      2.00000
     51     -10.2543      2.00000
     52     -10.2458      2.00000
     53      -9.8575      2.00000
     54      -9.8435      2.00000
     55      -9.7387      2.00000
     56      -9.7293      2.00000
     57      -9.5238      2.00000
     58      -9.5001      2.00000
     59      -9.3611      2.00000
     60      -9.3555      2.00000
     61      -9.1415      2.00000
     62      -9.1393      2.00000
     63      -9.0216      2.00000
     64      -9.0183      2.00000
     65      -8.9482      2.00000
     66      -8.9372      2.00000
     67      -2.5882      2.00000
     68      -2.5788      2.00000
     69      -2.1725      2.00000
     70      -2.1673      2.00000
     71      -2.0798      2.00000
     72      -2.0706      2.00000
     73      -1.8291      2.00000
     74      -1.8205      2.00000
     75      -1.6629      2.00000
     76      -1.6551      2.00000
     77      -1.5330      2.00000
     78      -1.5216      2.00000
     79      -1.3192      2.00000
     80      -1.3080      2.00000
     81      -1.2303      2.00000
     82      -1.2247      2.00000
     83      -1.0696      2.00000
     84      -1.0601      2.00000
     85      -0.9422      2.00000
     86      -0.9346      2.00000
     87      -0.8188      2.00000
     88      -0.8145      2.00000
     89      -0.7063      2.00000
     90      -0.7002      2.00000
     91      -0.6059      2.00000
     92      -0.5937      2.00000
     93      -0.4984      2.00000
     94      -0.4971      2.00000
     95      -0.3256      2.00000
     96      -0.3175      2.00000
     97      -0.2240      2.00000
     98      -0.2111      2.00000
     99      -0.1069      2.00000
    100      -0.0995      2.00000
    101      -0.0439      2.00000
    102      -0.0319      2.00000
    103       0.0262      2.00000
    104       0.0391      2.00000
    105       0.1567      2.00000
    106       0.1627      2.00000
    107       0.2645      2.00000
    108       0.2739      2.00000
    109       0.3701      2.00000
    110       0.3760      2.00000
    111       0.5244      2.00000
    112       0.5270      2.00000
    113       0.5947      2.00000
    114       0.6038      2.00000
    115       0.7466      2.00000
    116       0.7531      2.00000
    117       0.9023      2.00000
    118       0.9143      2.00000
    119       1.1568      2.00000
    120       1.1673      2.00000
    121       2.4149      1.92367
    122       2.4203      1.90446
    123       2.5265      1.24756
    124       2.5275      1.23875
    125       2.5721      0.86498
    126       2.5749      0.84156
    127       2.6128      0.54087
    128       2.6143      0.52973
    129       2.6280      0.43267
    130       2.6286      0.42845
    131       2.6384      0.36430
    132       2.6394      0.35801
    133       2.6569      0.25514
    134       2.6575      0.25199
    135       2.6661      0.20737
    136       2.6665      0.20549
    137       2.6721      0.17815
    138       2.6726      0.17585
    139       2.6860      0.11812
    140       2.6872      0.11314
    141       2.6966      0.07854
    142       2.6975      0.07541
    143       2.7042      0.05341
    144       2.7046      0.05232
    145       2.7162      0.01970
    146       2.7170      0.01757
    147       2.7225      0.00432
    148       2.7229      0.00352
    149       2.7274     -0.00639
    150       2.7277     -0.00696
    151       2.7347     -0.02045
    152       2.7349     -0.02076

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6589      2.00000
      2     -32.6270      2.00000
      3     -32.6005      2.00000
      4     -32.5977      2.00000
      5     -32.5395      2.00000
      6     -32.5103      2.00000
      7     -32.5036      2.00000
      8     -32.4930      2.00000
      9     -32.2232      2.00000
     10     -32.2169      2.00000
     11     -32.1884      2.00000
     12     -32.1518      2.00000
     13     -16.1791      2.00000
     14     -16.1112      2.00000
     15     -15.9580      2.00000
     16     -15.8899      2.00000
     17     -15.8227      2.00000
     18     -15.7727      2.00000
     19     -15.7558      2.00000
     20     -15.7456      2.00000
     21     -15.6647      2.00000
     22     -15.6546      2.00000
     23     -15.6143      2.00000
     24     -15.5978      2.00000
     25     -15.5212      2.00000
     26     -15.5190      2.00000
     27     -15.5006      2.00000
     28     -15.4713      2.00000
     29     -15.4510      2.00000
     30     -15.4198      2.00000
     31     -15.4069      2.00000
     32     -15.3984      2.00000
     33     -15.3894      2.00000
     34     -15.3743      2.00000
     35     -15.3430      2.00000
     36     -15.3407      2.00000
     37     -15.2941      2.00000
     38     -15.2890      2.00000
     39     -15.2106      2.00000
     40     -15.2019      2.00000
     41     -15.1945      2.00000
     42     -15.1469      2.00000
     43     -15.1266      2.00000
     44     -15.1246      2.00000
     45     -14.9921      2.00000
     46     -14.9799      2.00000
     47     -14.9582      2.00000
     48     -14.7927      2.00000
     49     -10.6239      2.00000
     50     -10.5473      2.00000
     51     -10.2945      2.00000
     52     -10.2647      2.00000
     53      -9.9608      2.00000
     54      -9.8070      2.00000
     55      -9.7542      2.00000
     56      -9.6654      2.00000
     57      -9.6206      2.00000
     58      -9.5097      2.00000
     59      -9.4103      2.00000
     60      -9.3313      2.00000
     61      -9.1549      2.00000
     62      -9.0701      2.00000
     63      -9.0352      2.00000
     64      -9.0258      2.00000
     65      -8.8664      2.00000
     66      -8.7875      2.00000
     67      -2.5284      2.00000
     68      -2.5101      2.00000
     69      -2.3313      2.00000
     70      -2.2799      2.00000
     71      -2.0081      2.00000
     72      -1.9650      2.00000
     73      -1.7811      2.00000
     74      -1.7508      2.00000
     75      -1.7318      2.00000
     76      -1.5688      2.00000
     77      -1.4623      2.00000
     78      -1.4395      2.00000
     79      -1.3591      2.00000
     80      -1.2723      2.00000
     81      -1.1822      2.00000
     82      -1.1113      2.00000
     83      -1.0630      2.00000
     84      -0.9927      2.00000
     85      -0.9629      2.00000
     86      -0.8404      2.00000
     87      -0.8389      2.00000
     88      -0.7662      2.00000
     89      -0.6678      2.00000
     90      -0.6431      2.00000
     91      -0.5468      2.00000
     92      -0.5387      2.00000
     93      -0.4263      2.00000
     94      -0.3623      2.00000
     95      -0.3286      2.00000
     96      -0.3170      2.00000
     97      -0.2964      2.00000
     98      -0.2199      2.00000
     99      -0.2088      2.00000
    100      -0.1650      2.00000
    101      -0.0956      2.00000
    102       0.0239      2.00000
    103       0.0305      2.00000
    104       0.0443      2.00000
    105       0.1220      2.00000
    106       0.1647      2.00000
    107       0.2248      2.00000
    108       0.2552      2.00000
    109       0.2926      2.00000
    110       0.3579      2.00000
    111       0.3972      2.00000
    112       0.4300      2.00000
    113       0.5119      2.00000
    114       0.5429      2.00000
    115       0.5574      2.00000
    116       0.7322      2.00000
    117       0.7777      2.00000
    118       0.9172      2.00000
    119       1.1686      2.00000
    120       1.2436      2.00000
    121       2.0886      2.00464
    122       2.5095      1.38239
    123       2.5231      1.27527
    124       2.5530      1.02620
    125       2.5596      0.96982
    126       2.5956      0.67296
    127       2.6131      0.53844
    128       2.6211      0.48039
    129       2.6231      0.46639
    130       2.6306      0.41502
    131       2.6474      0.30934
    132       2.6480      0.30566
    133       2.6492      0.29893
    134       2.6565      0.25768
    135       2.6662      0.20659
    136       2.6682      0.19705
    137       2.6707      0.18498
    138       2.6741      0.16918
    139       2.6741      0.16885
    140       2.6820      0.13434
    141       2.6938      0.08838
    142       2.6955      0.08217
    143       2.6997      0.06783
    144       2.7030      0.05720
    145       2.7081      0.04181
    146       2.7175      0.01630
    147       2.7279     -0.00738
    148       2.7309     -0.01324
    149       2.7313     -0.01411
    150       2.7390     -0.02776
    151       2.7403     -0.02969
    152       2.7457     -0.03768

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6542      2.00000
      2     -32.6316      2.00000
      3     -32.6006      2.00000
      4     -32.5979      2.00000
      5     -32.5338      2.00000
      6     -32.5115      2.00000
      7     -32.5039      2.00000
      8     -32.4974      2.00000
      9     -32.2232      2.00000
     10     -32.2170      2.00000
     11     -32.1833      2.00000
     12     -32.1571      2.00000
     13     -16.1568      2.00000
     14     -16.0892      2.00000
     15     -15.9670      2.00000
     16     -15.9106      2.00000
     17     -15.7966      2.00000
     18     -15.7564      2.00000
     19     -15.7516      2.00000
     20     -15.7165      2.00000
     21     -15.6308      2.00000
     22     -15.6219      2.00000
     23     -15.6089      2.00000
     24     -15.6044      2.00000
     25     -15.5691      2.00000
     26     -15.5323      2.00000
     27     -15.5252      2.00000
     28     -15.4618      2.00000
     29     -15.4516      2.00000
     30     -15.4126      2.00000
     31     -15.4093      2.00000
     32     -15.3976      2.00000
     33     -15.3951      2.00000
     34     -15.3702      2.00000
     35     -15.3494      2.00000
     36     -15.3385      2.00000
     37     -15.2907      2.00000
     38     -15.2777      2.00000
     39     -15.2467      2.00000
     40     -15.1986      2.00000
     41     -15.1864      2.00000
     42     -15.1459      2.00000
     43     -15.1359      2.00000
     44     -15.1262      2.00000
     45     -15.0202      2.00000
     46     -15.0157      2.00000
     47     -14.9449      2.00000
     48     -14.8422      2.00000
     49     -10.5750      2.00000
     50     -10.5242      2.00000
     51     -10.2718      2.00000
     52     -10.2559      2.00000
     53      -9.9252      2.00000
     54      -9.8359      2.00000
     55      -9.7293      2.00000
     56      -9.6999      2.00000
     57      -9.5928      2.00000
     58      -9.4708      2.00000
     59      -9.3677      2.00000
     60      -9.3589      2.00000
     61      -9.1838      2.00000
     62      -9.0719      2.00000
     63      -9.0324      2.00000
     64      -9.0266      2.00000
     65      -8.9151      2.00000
     66      -8.8494      2.00000
     67      -2.5796      2.00000
     68      -2.5329      2.00000
     69      -2.2630      2.00000
     70      -2.2459      2.00000
     71      -2.0076      2.00000
     72      -1.9765      2.00000
     73      -1.8167      2.00000
     74      -1.8001      2.00000
     75      -1.7597      2.00000
     76      -1.5739      2.00000
     77      -1.4734      2.00000
     78      -1.4233      2.00000
     79      -1.3403      2.00000
     80      -1.3007      2.00000
     81      -1.2332      2.00000
     82      -1.1865      2.00000
     83      -1.1109      2.00000
     84      -0.9992      2.00000
     85      -0.9171      2.00000
     86      -0.9083      2.00000
     87      -0.7886      2.00000
     88      -0.7739      2.00000
     89      -0.7418      2.00000
     90      -0.7093      2.00000
     91      -0.6271      2.00000
     92      -0.5673      2.00000
     93      -0.4636      2.00000
     94      -0.4398      2.00000
     95      -0.3344      2.00000
     96      -0.3269      2.00000
     97      -0.2879      2.00000
     98      -0.1506      2.00000
     99      -0.1336      2.00000
    100      -0.0990      2.00000
    101      -0.0636      2.00000
    102      -0.0058      2.00000
    103       0.0803      2.00000
    104       0.1186      2.00000
    105       0.1847      2.00000
    106       0.1900      2.00000
    107       0.2093      2.00000
    108       0.2547      2.00000
    109       0.2888      2.00000
    110       0.2979      2.00000
    111       0.3792      2.00000
    112       0.4559      2.00000
    113       0.5008      2.00000
    114       0.5701      2.00000
    115       0.7169      2.00000
    116       0.7830      2.00000
    117       0.8277      2.00000
    118       0.9705      2.00000
    119       1.1325      2.00000
    120       1.2149      2.00000
    121       2.2327      2.04457
    122       2.4858      1.55611
    123       2.4935      1.50186
    124       2.5650      0.92454
    125       2.5740      0.84914
    126       2.5967      0.66394
    127       2.5998      0.63985
    128       2.6225      0.47113
    129       2.6251      0.45244
    130       2.6370      0.37344
    131       2.6374      0.37107
    132       2.6521      0.28219
    133       2.6548      0.26674
    134       2.6626      0.22480
    135       2.6634      0.22085
    136       2.6674      0.20088
    137       2.6692      0.19184
    138       2.6771      0.15544
    139       2.6816      0.13604
    140       2.6863      0.11676
    141       2.6881      0.10951
    142       2.6964      0.07897
    143       2.6974      0.07557
    144       2.7095      0.03782
    145       2.7100      0.03639
    146       2.7167      0.01822
    147       2.7173      0.01673
    148       2.7245     -0.00003
    149       2.7298     -0.01118
    150       2.7348     -0.02048
    151       2.7362     -0.02299
    152       2.7412     -0.03112

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6437      2.00000
      2     -32.6419      2.00000
      3     -32.6005      2.00000
      4     -32.5979      2.00000
      5     -32.5233      2.00000
      6     -32.5172      2.00000
      7     -32.5049      2.00000
      8     -32.5011      2.00000
      9     -32.2231      2.00000
     10     -32.2170      2.00000
     11     -32.1731      2.00000
     12     -32.1675      2.00000
     13     -16.1125      2.00000
     14     -16.1011      2.00000
     15     -15.9499      2.00000
     16     -15.9427      2.00000
     17     -15.7532      2.00000
     18     -15.7528      2.00000
     19     -15.6946      2.00000
     20     -15.6835      2.00000
     21     -15.6459      2.00000
     22     -15.6454      2.00000
     23     -15.5950      2.00000
     24     -15.5927      2.00000
     25     -15.5606      2.00000
     26     -15.5559      2.00000
     27     -15.5062      2.00000
     28     -15.5039      2.00000
     29     -15.4539      2.00000
     30     -15.4530      2.00000
     31     -15.4125      2.00000
     32     -15.4088      2.00000
     33     -15.3840      2.00000
     34     -15.3796      2.00000
     35     -15.3473      2.00000
     36     -15.3420      2.00000
     37     -15.2865      2.00000
     38     -15.2849      2.00000
     39     -15.1874      2.00000
     40     -15.1848      2.00000
     41     -15.1783      2.00000
     42     -15.1743      2.00000
     43     -15.1286      2.00000
     44     -15.1210      2.00000
     45     -15.0795      2.00000
     46     -15.0735      2.00000
     47     -14.9106      2.00000
     48     -14.9081      2.00000
     49     -10.5141      2.00000
     50     -10.5131      2.00000
     51     -10.2543      2.00000
     52     -10.2459      2.00000
     53      -9.8600      2.00000
     54      -9.8463      2.00000
     55      -9.7370      2.00000
     56      -9.7277      2.00000
     57      -9.5245      2.00000
     58      -9.5011      2.00000
     59      -9.3576      2.00000
     60      -9.3514      2.00000
     61      -9.1431      2.00000
     62      -9.1404      2.00000
     63      -9.0219      2.00000
     64      -9.0185      2.00000
     65      -8.9490      2.00000
     66      -8.9379      2.00000
     67      -2.5900      2.00000
     68      -2.5807      2.00000
     69      -2.1792      2.00000
     70      -2.1744      2.00000
     71      -2.0699      2.00000
     72      -2.0602      2.00000
     73      -1.8286      2.00000
     74      -1.8199      2.00000
     75      -1.6847      2.00000
     76      -1.6768      2.00000
     77      -1.4729      2.00000
     78      -1.4630      2.00000
     79      -1.3434      2.00000
     80      -1.3390      2.00000
     81      -1.2304      2.00000
     82      -1.2193      2.00000
     83      -1.0223      2.00000
     84      -1.0208      2.00000
     85      -0.9761      2.00000
     86      -0.9623      2.00000
     87      -0.8597      2.00000
     88      -0.8468      2.00000
     89      -0.7697      2.00000
     90      -0.7612      2.00000
     91      -0.6096      2.00000
     92      -0.5983      2.00000
     93      -0.4723      2.00000
     94      -0.4657      2.00000
     95      -0.2988      2.00000
     96      -0.2891      2.00000
     97      -0.1895      2.00000
     98      -0.1832      2.00000
     99      -0.0836      2.00000
    100      -0.0752      2.00000
    101      -0.0442      2.00000
    102      -0.0394      2.00000
    103       0.0293      2.00000
    104       0.0470      2.00000
    105       0.1590      2.00000
    106       0.1720      2.00000
    107       0.2695      2.00000
    108       0.2758      2.00000
    109       0.3487      2.00000
    110       0.3592      2.00000
    111       0.5165      2.00000
    112       0.5224      2.00000
    113       0.5603      2.00000
    114       0.5707      2.00000
    115       0.7380      2.00000
    116       0.7474      2.00000
    117       0.9140      2.00000
    118       0.9230      2.00000
    119       1.1655      2.00000
    120       1.1763      2.00000
    121       2.4187      1.91048
    122       2.4239      1.89093
    123       2.5221      1.28292
    124       2.5229      1.27696
    125       2.5775      0.82023
    126       2.5807      0.79347
    127       2.6045      0.60329
    128       2.6052      0.59803
    129       2.6282      0.43176
    130       2.6291      0.42511
    131       2.6419      0.34273
    132       2.6428      0.33681
    133       2.6617      0.22998
    134       2.6625      0.22570
    135       2.6654      0.21071
    136       2.6664      0.20571
    137       2.6752      0.16376
    138       2.6756      0.16196
    139       2.6821      0.13382
    140       2.6833      0.12903
    141       2.6966      0.07830
    142       2.6973      0.07593
    143       2.7051      0.05068
    144       2.7053      0.05010
    145       2.7132      0.02754
    146       2.7146      0.02368
    147       2.7218      0.00608
    148       2.7227      0.00400
    149       2.7289     -0.00941
    150       2.7292     -0.00987
    151       2.7375     -0.02520
    152       2.7388     -0.02737


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.362 -18.246   0.040  -0.133   0.041  -0.026   0.080  -0.025
-18.246   9.383  -0.020   0.064  -0.020   0.015  -0.049   0.015
  0.040  -0.020  13.386   0.002   0.002  -6.380  -0.002  -0.001
 -0.133   0.064   0.002  13.379   0.001  -0.002  -6.363  -0.003
  0.041  -0.020   0.002   0.001  13.376  -0.001  -0.003  -6.367
 -0.026   0.015  -6.380  -0.002  -0.001  14.254   0.003   0.003
  0.080  -0.049  -0.002  -6.363  -0.003   0.003  14.238   0.003
 -0.025   0.015  -0.001  -0.003  -6.367   0.003   0.003  14.238
  0.002   0.000   0.016  -0.002   0.012  -0.007   0.000  -0.006
  0.002  -0.000  -0.040   0.012  -0.002   0.018  -0.007   0.000
 -0.000   0.000  -0.008  -0.051  -0.008   0.004   0.022   0.003
  0.001  -0.000  -0.002   0.013  -0.043   0.000  -0.006   0.019
 -0.004   0.001  -0.014  -0.001   0.012   0.007   0.000  -0.005
 -0.004  -0.000  -0.030   0.003  -0.023   0.015  -0.001   0.013
 -0.003   0.000   0.077  -0.024   0.003  -0.039   0.014  -0.001
  0.002  -0.001   0.015   0.097   0.016  -0.008  -0.048  -0.007
 -0.002   0.001   0.003  -0.025   0.081  -0.001   0.013  -0.040
  0.008  -0.002   0.027   0.002  -0.022  -0.015  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.002  -0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.001   0.004   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.008  -0.003   0.002  -0.000   0.001
 -0.000   0.001   0.004   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.001   0.000   0.006   0.000  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.003   0.002   0.002  -0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.001   0.003   0.004  -0.001  -0.001
  0.002  -0.000  -0.001  -0.008  -0.003   0.002  -0.000   0.001
 -0.000   0.001   0.003   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.001   0.000   0.006   0.000  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.983  -0.045   0.002  -0.009   0.003  -0.001  -0.006   0.001   0.007   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.045   0.595  -0.002  -0.145   0.030   0.001   0.026  -0.004  -0.017  -0.013  -0.058   0.074  -0.034  -0.003  -0.005  -0.009
  0.002  -0.002   2.021  -0.003  -0.007  -0.009   0.002   0.004   0.013  -0.078   0.012  -0.034   0.020  -0.001  -0.006   0.002
 -0.009  -0.145  -0.003   2.004   0.003   0.002   0.003  -0.003  -0.033   0.003  -0.086  -0.008  -0.002  -0.004  -0.002  -0.006
  0.003   0.030  -0.007   0.003   2.020   0.004  -0.003  -0.008   0.000  -0.034  -0.033  -0.083   0.032  -0.002  -0.004  -0.002
 -0.001   0.001  -0.009   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.019  -0.004   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.026   0.002   0.003  -0.003  -0.000   0.004   0.001   0.012  -0.004   0.021   0.006   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.008  -0.001   0.001   0.006  -0.001   0.013   0.012   0.022  -0.008  -0.000   0.002   0.002
  0.007  -0.017   0.013  -0.033   0.000  -0.005   0.012  -0.001   0.362  -0.027   0.107   0.050   0.026   0.053  -0.005   0.019
  0.003  -0.013  -0.078   0.003  -0.034   0.019  -0.004   0.013  -0.027   0.336  -0.024   0.115   0.052  -0.005   0.050  -0.004
  0.012  -0.058   0.012  -0.086  -0.033  -0.004   0.021   0.012   0.107  -0.024   0.355   0.029   0.044   0.020  -0.004   0.048
 -0.006   0.074  -0.034  -0.008  -0.083   0.013   0.006   0.022   0.050   0.115   0.029   0.343   0.069   0.006   0.019   0.005
  0.001  -0.034   0.020  -0.002   0.032  -0.005   0.001  -0.008   0.026   0.052   0.044   0.069   0.476   0.004   0.010   0.005
  0.002  -0.003  -0.001  -0.004  -0.002  -0.001   0.002  -0.000   0.053  -0.005   0.020   0.006   0.004   0.008  -0.001   0.003
  0.001  -0.005  -0.006  -0.002  -0.004   0.003  -0.001   0.002  -0.005   0.050  -0.004   0.019   0.010  -0.001   0.008  -0.001
  0.001  -0.009   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.004   0.048   0.005   0.005   0.003  -0.001   0.007
  0.000   0.011  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.005   0.019   0.005   0.050   0.012   0.001   0.003   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.001   0.000  -0.001   0.005   0.010   0.005   0.012   0.066   0.001   0.002   0.001
 -0.013   0.041  -0.023   0.026  -0.066   0.012  -0.015   0.007  -0.138  -0.007  -0.153  -0.153  -0.277  -0.021  -0.003  -0.022
  0.034  -0.435   0.001  -0.009   0.000   0.014  -0.034  -0.007  -0.336   0.055  -0.159  -0.050   0.040  -0.053   0.012  -0.024
 -0.007   0.153  -0.150  -0.027   0.076   0.022   0.011  -0.040   0.006  -0.350   0.019  -0.244  -0.238   0.002  -0.060   0.004
 -0.001   0.105   0.022  -0.153  -0.027  -0.008   0.019   0.004   0.170  -0.011  -0.115  -0.021  -0.016   0.025  -0.005  -0.017
  0.019  -0.255   0.079   0.062  -0.129  -0.041  -0.016   0.012  -0.058  -0.255  -0.036  -0.390  -0.271  -0.008  -0.041  -0.005
  0.002  -0.027   0.055  -0.002   0.081  -0.027  -0.001  -0.030   0.031  -0.225  -0.016  -0.245  -0.232   0.005  -0.038  -0.002
 -0.017  -0.007   0.126   0.036  -0.004  -0.032  -0.019  -0.001  -0.152   0.186  -0.134   0.018   0.427  -0.027   0.032  -0.019
  0.013  -0.028   0.041  -0.031   0.075  -0.019   0.017  -0.009   0.194   0.021   0.155   0.179   0.298   0.026   0.004   0.023
 -0.038   0.474   0.001  -0.001  -0.010  -0.015   0.038   0.011   0.370  -0.074   0.180   0.062  -0.036   0.060  -0.015   0.026
  0.008  -0.163   0.180   0.033  -0.092  -0.031  -0.013   0.045   0.025   0.413  -0.048   0.283   0.249  -0.000   0.069  -0.006
  0.000  -0.091  -0.023   0.169   0.034   0.008  -0.022  -0.006  -0.205   0.021   0.158   0.008   0.009  -0.030   0.006   0.023
 -0.021   0.286  -0.092  -0.067   0.144   0.045   0.016  -0.015   0.092   0.278  -0.015   0.460   0.298   0.011   0.045   0.002
 -0.003   0.042  -0.064   0.003  -0.096   0.030   0.000   0.035  -0.020   0.274   0.013   0.289   0.241  -0.004   0.045   0.002
  0.017   0.012  -0.145  -0.041   0.000   0.037   0.021   0.003   0.199  -0.204   0.123   0.003  -0.527   0.032  -0.036   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0444: real time      0.0444
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7646: real time      0.7649
    STRESS:  cpu time      1.0851: real time      1.0854
    FORCOR:  cpu time      0.0202: real time      0.0202
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5206.29224  5031.38152-15026.78973     4.20097    -3.96541   231.86727
  Hartree 10007.07062  9866.11855 -7863.63180     2.25754    -1.61888   118.39790
  E(xc)   -1030.91175 -1031.50792 -1034.69906     0.00098    -0.01481     0.70110
  Local  -20172.07960-19846.49968 17950.40911    -6.48382     5.60451  -351.66512
  n-local  2083.67125  2086.35847  2096.15649    -0.05072     0.10632    -2.83845
  augment  -547.26188  -544.21826  -542.87746     0.01437     0.02668    -0.44832
  Kinetic  3932.10123  3912.19704  3906.55910     0.30648    -0.33544     4.18100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.40724   -12.45964    -1.16270     0.24580    -0.19702     0.19538
  in kB      -9.45944   -15.91161    -1.48483     0.31390    -0.25161     0.24951
  external pressure =       -8.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.562E+02 -.784E+02 0.641E+03   0.540E+02 0.768E+02 -.634E+03   0.184E+01 0.235E+01 -.610E+01   -.154E-01 -.411E-01 -.192E-01
   -.101E+03 -.984E+02 -.625E+03   0.965E+02 0.989E+02 0.620E+03   0.439E+01 -.533E+00 0.549E+01   -.114E-01 0.174E-01 -.278E-03
   0.943E+02 -.566E+02 -.793E+01   -.912E+02 0.590E+02 0.553E+01   -.317E+01 -.232E+01 0.260E+01   0.143E-01 -.479E-01 -.464E-01
   -.543E+02 0.775E+02 0.641E+03   0.522E+02 -.759E+02 -.635E+03   0.181E+01 -.231E+01 -.613E+01   -.181E-02 0.489E-01 0.230E-01
   -.997E+02 0.907E+02 -.627E+03   0.953E+02 -.916E+02 0.621E+03   0.437E+01 0.101E+01 0.547E+01   0.862E-03 0.175E-02 -.198E-01
   0.914E+02 0.555E+02 -.103E+02   -.883E+02 -.578E+02 0.789E+01   -.313E+01 0.225E+01 0.256E+01   0.847E-03 0.359E-01 -.286E-01
   0.161E+02 -.207E+02 0.682E+03   -.154E+02 0.199E+02 -.675E+03   -.697E+00 0.466E+00 -.636E+01   -.630E-02 -.728E-01 -.323E-01
   0.239E+02 0.182E+02 -.592E+03   -.225E+02 -.184E+02 0.585E+03   -.135E+01 0.366E+00 0.632E+01   -.131E-02 -.620E-01 -.699E-01
   0.243E+02 0.989E+01 -.422E+02   -.241E+02 -.925E+01 0.400E+02   -.308E+00 -.669E+00 0.234E+01   -.984E-02 0.532E-01 0.990E-03
   0.170E+02 0.213E+02 0.683E+03   -.163E+02 -.204E+02 -.676E+03   -.730E+00 -.503E+00 -.641E+01   -.383E-02 -.503E-02 -.205E-01
   0.341E+02 -.153E+02 -.591E+03   -.323E+02 0.157E+02 0.585E+03   -.195E+01 -.411E+00 0.628E+01   0.122E-02 -.481E-01 -.552E-01
   0.175E+02 -.620E+01 -.425E+02   -.174E+02 0.552E+01 0.402E+02   0.182E-01 0.619E+00 0.249E+01   0.120E-02 0.545E-01 0.549E-02
   0.416E+01 -.520E+02 0.367E+03   -.379E+01 0.525E+02 -.366E+03   0.223E+00 -.855E+00 -.480E+00   -.230E-01 0.398E-01 0.142E-01
   0.647E+01 -.750E+02 -.355E+03   -.638E+01 0.746E+02 0.354E+03   -.891E-01 0.297E+00 0.361E+00   -.240E-01 0.525E-01 -.143E-01
   0.291E+01 -.139E+02 0.142E+02   -.323E+01 0.136E+02 -.136E+02   0.405E+00 0.364E+00 -.459E+00   0.168E-01 -.321E-01 -.799E-01
   0.514E+01 0.532E+02 0.365E+03   -.480E+01 -.537E+02 -.365E+03   0.208E+00 0.838E+00 -.388E+00   0.119E-01 -.123E-02 0.190E-01
   0.961E+01 0.792E+02 -.353E+03   -.945E+01 -.787E+02 0.353E+03   -.237E+00 -.549E+00 0.254E+00   0.146E-01 0.177E-01 -.145E-01
   0.391E+01 0.130E+02 0.108E+02   -.414E+01 -.127E+02 -.104E+02   0.304E+00 -.235E+00 -.241E+00   -.196E-01 -.128E-01 -.844E-01
   0.486E+02 0.369E+02 0.367E+03   -.496E+02 -.363E+02 -.367E+03   0.158E+01 -.819E-01 -.593E+00   -.144E-01 0.263E-01 0.107E-01
   0.927E+02 0.577E+02 -.371E+03   -.923E+02 -.577E+02 0.371E+03   -.417E+00 0.187E+00 0.327E+00   0.601E-03 0.886E-02 -.111E-01
   -.227E+02 0.330E+02 0.580E+01   0.230E+02 -.332E+02 -.599E+01   -.303E+00 0.211E+00 0.230E+00   -.945E-02 0.180E-01 -.173E-01
   0.493E+02 -.385E+02 0.368E+03   -.503E+02 0.379E+02 -.367E+03   0.162E+01 0.189E+00 -.658E+00   -.173E-01 0.116E-01 0.471E-04
   0.938E+02 -.597E+02 -.372E+03   -.933E+02 0.598E+02 0.372E+03   -.417E+00 -.309E+00 0.303E+00   -.270E-01 0.563E-02 0.666E-02
   -.244E+02 -.313E+02 0.853E+01   0.247E+02 0.316E+02 -.860E+01   -.220E+00 -.294E+00 0.105E+00   -.159E-01 -.819E-01 -.549E-01
   -.547E+02 -.477E+02 -.459E+02   0.541E+02 0.468E+02 0.458E+02   0.539E+00 0.898E+00 0.257E-01   0.405E-01 0.334E-01 -.180E-02
   -.186E+02 -.388E+02 0.313E+03   0.196E+02 0.397E+02 -.313E+03   -.178E+01 -.154E+01 -.158E+01   -.345E-02 -.803E-01 -.167E-01
   -.659E+02 -.718E+02 -.352E+03   0.655E+02 0.710E+02 0.352E+03   0.484E+00 0.767E+00 0.730E-01   0.117E-01 -.249E-01 0.173E-01
   -.546E+02 0.436E+02 -.432E+02   0.540E+02 -.427E+02 0.431E+02   0.593E+00 -.799E+00 0.761E-01   0.721E-02 0.223E-02 0.146E-01
   -.186E+02 0.388E+02 0.314E+03   0.196E+02 -.397E+02 -.314E+03   -.181E+01 0.157E+01 -.163E+01   0.166E-01 0.566E-01 0.158E-02
   -.668E+02 0.761E+02 -.354E+03   0.663E+02 -.751E+02 0.353E+03   0.644E+00 -.926E+00 0.190E+00   0.314E-02 -.265E-01 0.190E-02
 -----------------------------------------------------------------------------------------------
   -.235E+01 0.171E-01 -.398E+01   0.853E-13 0.568E-13 0.171E-12   0.242E+01 0.384E-01 0.447E+01   -.625E-01 -.525E-01 -.472E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.289980      0.690015      0.327109
      1.69831      4.41356      4.35932         0.000035     -0.013949      0.026507
      5.58470      3.25548      2.25599        -0.076136     -0.002180      0.151810
      5.59290     10.85131      0.43811        -0.308976     -0.710792      0.304504
      5.42691     10.89494      4.36155        -0.033653      0.121139     -0.047428
      1.86061     12.08864      2.25659         0.013008     -0.094335      0.112797
      0.94817      0.63679      0.43811        -0.024337     -0.429882      0.638910
      0.73057      0.53051      4.18171         0.045695      0.099815      0.004882
      6.46008      7.08673      2.29389        -0.063348      0.028023      0.070354
      4.66562     14.69641      0.43811        -0.009502      0.438423      0.614937
      4.46897     14.81312      4.17338        -0.167924     -0.076493      0.028768
      2.72903      8.25360      2.29124         0.062551     -0.006319      0.116212
      1.06958      7.21918      0.43811         0.571088     -0.333270      0.067454
      1.10573      7.04352      4.17595        -0.024623     -0.051756     -0.055402
      6.18464      0.47481      2.30007         0.110160      0.019071     -0.009459
      4.78703      8.11402      0.43811         0.559819      0.325013      0.106643
      4.83295      8.29164      4.18111        -0.062077     -0.049842     -0.077212
      2.47142     14.85634      2.29551         0.048294      0.042777      0.097921
      2.71433     10.43072      0.43811         0.529952      0.454681     -0.119794
      2.77741     11.09158      4.59856         0.024068      0.158572      0.007521
      4.69876     12.62608      2.30478        -0.021402     -0.000808      0.026860
      6.43178      4.90248      0.43811         0.546199     -0.402779     -0.149811
      6.48822      4.21105      4.62722         0.052436     -0.190168     -0.022413
      0.96689      2.71035      2.30578         0.048435     -0.042695     -0.019471
      3.55662      5.29526      2.44832        -0.039893      0.013941     -0.036286
      3.75909      2.19525      0.43811        -0.794406     -0.662708     -1.007345
      2.94936      1.72683      5.22656         0.013264     -0.053884     -0.098569
      7.27641     10.01885      2.43609        -0.016028      0.046225     -0.011758
      0.04164     13.13795      0.43811        -0.795464      0.676520     -1.025082
     -0.77098     13.60706      5.20675         0.102742      0.007645     -0.023160
 -----------------------------------------------------------------------------------
    total drift:                                0.005867      0.003026      0.020165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.10011465 eV

  energy  without entropy=     -189.63733953  energy(sigma->0) =     -189.94585628
 
 d Force = 0.7378406E-02[ 0.188E-02, 0.129E-01]  d Energy = 0.7577572E-02-0.199E-03
 d Force = 0.5401465E+02[ 0.537E+02, 0.543E+02]  d Ewald  = 0.5401389E+02 0.759E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0249: real time      0.0249


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.40724      0.24580      0.19538
      0.24580    -12.45964     -0.19702
      0.19538     -0.19702     -1.16270
  FORCES: max atom, RMS     0.198534    0.098192
  FORCE total and by dimension    0.537819    0.190168
  Stress total and by dimension   14.551171   12.459640


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0058: real time      0.0168
    FEWALD:  cpu time      0.0005: real time      0.0007
    ORTHCH:  cpu time      0.1952: real time      0.1952
     LOOP+:  cpu time     72.6308: real time     73.0020


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0205
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8827: real time      1.8841
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9526: real time      1.9547

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1991499E-01  (-0.4942804E+00)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6246492 magnetization 

 Broyden mixing:
  rms(total) = 0.13152E+00    rms(broyden)= 0.13151E+00
  rms(prec ) = 0.13730E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11986.39009409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17682118
  PAW double counting   =     19657.57713101   -19325.22248836
  entropy T*S    EENTRO =        -0.46825415
  eigenvalues    EBANDS =     -2265.43687914
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.08020542 eV

  energy without entropy =     -189.61195127  energy(sigma->0) =     -189.92412071


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0320
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time      2.7628: real time      2.7640
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8350: real time      2.8469

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.2473484E+00  (-0.1364047E+00)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.4272933 magnetization 

 Broyden mixing:
  rms(total) = 0.11165E+01    rms(broyden)= 0.11164E+01
  rms(prec ) = 0.15641E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0414
  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11986.47749748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17816440
  PAW double counting   =     19661.62320259   -19329.28478903
  entropy T*S    EENTRO =        -0.44254650
  eigenvalues    EBANDS =     -2265.60764597
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.32755386 eV

  energy without entropy =     -189.88500736  energy(sigma->0) =     -190.18003836


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0319
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      3.1423: real time      3.1438
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2134: real time      3.2258

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.1313475E+00  (-0.1463355E+00)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.5759193 magnetization 

 Broyden mixing:
  rms(total) = 0.76712E+00    rms(broyden)= 0.76697E+00
  rms(prec ) = 0.10643E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0589
  0.0953  0.0225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11986.36592699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.18097382
  PAW double counting   =     19661.65374697   -19329.32582195
  entropy T*S    EENTRO =        -0.40071111
  eigenvalues    EBANDS =     -2265.62202527
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.19620639 eV

  energy without entropy =     -189.79549528  energy(sigma->0) =     -190.06263602


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0299
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0765: real time      3.0775
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1476: real time      3.1577

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2440670E-01  (-0.1164427E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.5527480 magnetization 

 Broyden mixing:
  rms(total) = 0.60832E+00    rms(broyden)= 0.60814E+00
  rms(prec ) = 0.83423E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1282
  0.3305  0.0305  0.0235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11986.42685030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.18086476
  PAW double counting   =     19661.57334481   -19329.25850446
  entropy T*S    EENTRO =        -0.43242718
  eigenvalues    EBANDS =     -2265.49178544
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.17179969 eV

  energy without entropy =     -189.73937251  energy(sigma->0) =     -190.02765729


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0398: real time      3.0412
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1128: real time      3.1255

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.9887062E-01  (-0.1320462E+00)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4803525 magnetization 

 Broyden mixing:
  rms(total) = 0.92835E+00    rms(broyden)= 0.92820E+00
  rms(prec ) = 0.12453E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1964
  0.6932  0.0352  0.0352  0.0221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11986.78167733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.18420790
  PAW double counting   =     19661.35817886   -19329.07410620
  entropy T*S    EENTRO =        -0.42859882
  eigenvalues    EBANDS =     -2265.21223285
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.27067031 eV

  energy without entropy =     -189.84207149  energy(sigma->0) =     -190.12780404


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0305
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9199: real time      2.9278
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0475: real time      0.0475
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9939: real time      3.0116

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.4119318E-01  (-0.1348207E+00)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.7100901 magnetization 

 Broyden mixing:
  rms(total) = 0.75245E+00    rms(broyden)= 0.75225E+00
  rms(prec ) = 0.10307E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1801
  0.7682  0.0403  0.0403  0.0221  0.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11986.78748679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.19460155
  PAW double counting   =     19661.03749847   -19328.83491275
  entropy T*S    EENTRO =        -0.35968741
  eigenvalues    EBANDS =     -2265.16304832
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22947713 eV

  energy without entropy =     -189.86978972  energy(sigma->0) =     -190.10958133


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0320: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8871: real time      2.8928
       DOS:  cpu time      0.0010: real time      0.0012
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9687: real time      2.9750

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.9705350E-01  (-0.5724483E-01)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.6342199 magnetization 

 Broyden mixing:
  rms(total) = 0.37987E+00    rms(broyden)= 0.37969E+00
  rms(prec ) = 0.52728E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1580
  0.7738  0.0558  0.0353  0.0353  0.0225  0.0253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11986.91393042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.19547598
  PAW double counting   =     19660.77405295   -19328.58617820
  entropy T*S    EENTRO =        -0.46865881
  eigenvalues    EBANDS =     -2264.81674327
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.13242364 eV

  energy without entropy =     -189.66376482  energy(sigma->0) =     -189.97620403


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0283: real time      0.0287
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.7886: real time      2.8120
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8665: real time      2.8904

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.1472193E-01  (-0.2195333E-01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.7695294 magnetization 

 Broyden mixing:
  rms(total) = 0.16146E+00    rms(broyden)= 0.16135E+00
  rms(prec ) = 0.22886E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1585
  0.7499  0.1945  0.0429  0.0429  0.0341  0.0226  0.0226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11986.90952579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.19470866
  PAW double counting   =     19660.64713422   -19328.45734026
  entropy T*S    EENTRO =        -0.42741389
  eigenvalues    EBANDS =     -2264.84882277
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11770170 eV

  energy without entropy =     -189.69028781  energy(sigma->0) =     -189.97523040


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9567: real time      2.9593
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0278: real time      3.0407

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.8114072E-02  (-0.1341990E-01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6770672 magnetization 

 Broyden mixing:
  rms(total) = 0.25302E+00    rms(broyden)= 0.25296E+00
  rms(prec ) = 0.33039E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1637
  0.6413  0.4583  0.0464  0.0425  0.0425  0.0335  0.0224  0.0224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11986.17968288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.18853214
  PAW double counting   =     19659.75867094   -19327.53306707
  entropy T*S    EENTRO =        -0.45357496
  eigenvalues    EBANDS =     -2265.59025207
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.12581577 eV

  energy without entropy =     -189.67224081  energy(sigma->0) =     -189.97462412


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0306: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9406: real time      2.9443
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0223: real time      3.0268

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.1121644E-01  (-0.6804750E-02)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6347606 magnetization 

 Broyden mixing:
  rms(total) = 0.10789E+00    rms(broyden)= 0.10782E+00
  rms(prec ) = 0.14065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1522
  0.6058  0.4826  0.0609  0.0609  0.0404  0.0404  0.0336  0.0225  0.0225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.76691642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.18077769
  PAW double counting   =     19658.65609852   -19326.38280196
  entropy T*S    EENTRO =        -0.46628919
  eigenvalues    EBANDS =     -2266.01902610
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11459933 eV

  energy without entropy =     -189.64831014  energy(sigma->0) =     -189.95916960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0305: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1450: real time      3.1623
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2265: real time      3.2442

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.2709231E-03  (-0.2927727E-02)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6428858 magnetization 

 Broyden mixing:
  rms(total) = 0.95945E-01    rms(broyden)= 0.95917E-01
  rms(prec ) = 0.12477E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1704
  0.5105  0.5105  0.4263  0.0567  0.0416  0.0416  0.0224  0.0224  0.0334  0.0384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.71681253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.18007189
  PAW double counting   =     19658.49371518   -19326.21723219
  entropy T*S    EENTRO =        -0.46105651
  eigenvalues    EBANDS =     -2266.07657236
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11432841 eV

  energy without entropy =     -189.65327189  energy(sigma->0) =     -189.96064290


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0033: real time      3.0610
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0747: real time      3.1428

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.2906147E-02  (-0.3491538E-02)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6138459 magnetization 

 Broyden mixing:
  rms(total) = 0.14248E+00    rms(broyden)= 0.14246E+00
  rms(prec ) = 0.18702E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2279
  0.8651  0.8651  0.4659  0.0589  0.0512  0.0419  0.0419  0.0224  0.0224  0.0334
  0.0382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.69173319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17794369
  PAW double counting   =     19657.91850390   -19325.63012520
  entropy T*S    EENTRO =        -0.46953226
  eigenvalues    EBANDS =     -2266.10584962
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11723455 eV

  energy without entropy =     -189.64770230  energy(sigma->0) =     -189.96072380


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9074: real time      2.9153
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9786: real time      2.9975

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.4295865E-02  (-0.2410345E-02)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6196597 magnetization 

 Broyden mixing:
  rms(total) = 0.41591E-01    rms(broyden)= 0.41532E-01
  rms(prec ) = 0.52437E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2394
  0.9413  0.9413  0.4104  0.2674  0.0601  0.0527  0.0417  0.0417  0.0224  0.0224
  0.0335  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.62208760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17605642
  PAW double counting   =     19657.04748931   -19324.74674075
  entropy T*S    EENTRO =        -0.46669386
  eigenvalues    EBANDS =     -2266.18452033
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11293869 eV

  energy without entropy =     -189.64624482  energy(sigma->0) =     -189.95737407


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.7746: real time      2.7753
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8446: real time      2.8573

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.5164305E-03  (-0.1009383E-02)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6170661 magnetization 

 Broyden mixing:
  rms(total) = 0.54096E-01    rms(broyden)= 0.54084E-01
  rms(prec ) = 0.68982E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2955
  1.2220  1.2220  0.5085  0.5085  0.0677  0.0606  0.0525  0.0418  0.0418  0.0224
  0.0224  0.0373  0.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.63243880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17563401
  PAW double counting   =     19656.70470563   -19324.40135870
  entropy T*S    EENTRO =        -0.46786464
  eigenvalues    EBANDS =     -2266.17569075
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11345512 eV

  energy without entropy =     -189.64559048  energy(sigma->0) =     -189.95750024


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6726: real time      2.6731
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7432: real time      2.7548

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.4918626E-03  (-0.5550085E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6143067 magnetization 

 Broyden mixing:
  rms(total) = 0.34913E-01    rms(broyden)= 0.34896E-01
  rms(prec ) = 0.43326E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2890
  1.2672  1.2672  0.5065  0.5065  0.1196  0.0679  0.0602  0.0523  0.0418  0.0418
  0.0224  0.0224  0.0373  0.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.56866389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17507486
  PAW double counting   =     19655.67136579   -19323.36064931
  entropy T*S    EENTRO =        -0.46728477
  eigenvalues    EBANDS =     -2266.24636407
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11296326 eV

  energy without entropy =     -189.64567849  energy(sigma->0) =     -189.95720167


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0292
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5960: real time      2.5964
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.6677: real time      2.6765

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.4676903E-04  (-0.3664413E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6156625 magnetization 

 Broyden mixing:
  rms(total) = 0.34975E-01    rms(broyden)= 0.34966E-01
  rms(prec ) = 0.43941E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3600
  1.5858  1.5858  0.6694  0.6694  0.4586  0.0699  0.0224  0.0224  0.0418  0.0418
  0.0594  0.0335  0.0373  0.0528  0.0500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.57066286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17510169
  PAW double counting   =     19655.49464083   -19323.18383937
  entropy T*S    EENTRO =        -0.46714561
  eigenvalues    EBANDS =     -2266.24466284
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11301003 eV

  energy without entropy =     -189.64586441  energy(sigma->0) =     -189.95729482


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2377: real time      2.2378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.3077: real time      2.3203

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.1484278E-03  (-0.1893985E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6191510 magnetization 

 Broyden mixing:
  rms(total) = 0.29478E-01    rms(broyden)= 0.29474E-01
  rms(prec ) = 0.37289E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3624
  1.6569  1.6569  0.6891  0.6891  0.4408  0.2346  0.0698  0.0224  0.0224  0.0418
  0.0418  0.0335  0.0373  0.0594  0.0529  0.0502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.59869104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17603361
  PAW double counting   =     19654.36300412   -19322.05375253
  entropy T*S    EENTRO =        -0.46706406
  eigenvalues    EBANDS =     -2266.21594982
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11286160 eV

  energy without entropy =     -189.64579753  energy(sigma->0) =     -189.95717358


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0321
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.3433: real time      2.3437
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.4144: real time      2.4267

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.1963236E-03  (-0.3152629E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6210162 magnetization 

 Broyden mixing:
  rms(total) = 0.42416E-01    rms(broyden)= 0.42410E-01
  rms(prec ) = 0.54577E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4468
  2.1584  2.1584  0.8398  0.8398  0.5575  0.5575  0.0698  0.0224  0.0224  0.0418
  0.0418  0.0335  0.0373  0.0595  0.0521  0.0521  0.0516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.60715655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17627991
  PAW double counting   =     19654.11106513   -19321.80251201
  entropy T*S    EENTRO =        -0.46726316
  eigenvalues    EBANDS =     -2266.20702938
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11305792 eV

  energy without entropy =     -189.64579476  energy(sigma->0) =     -189.95730353


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.3957: real time      2.3960
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.4671: real time      2.4779

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.2799023E-03  (-0.2413017E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6251622 magnetization 

 Broyden mixing:
  rms(total) = 0.26627E-01    rms(broyden)= 0.26620E-01
  rms(prec ) = 0.36027E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5123
  3.4132  1.6739  0.9048  0.9048  0.6665  0.6665  0.5076  0.0698  0.0224  0.0224
  0.0418  0.0418  0.0335  0.0373  0.0594  0.0524  0.0524  0.0510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.64684343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17776726
  PAW double counting   =     19652.37779780   -19320.07083156
  entropy T*S    EENTRO =        -0.46698734
  eigenvalues    EBANDS =     -2266.16723887
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11277802 eV

  energy without entropy =     -189.64579068  energy(sigma->0) =     -189.95711557


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1299: real time      2.1339
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.2001: real time      2.2151

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.6167121E-04  (-0.6687615E-04)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6277667 magnetization 

 Broyden mixing:
  rms(total) = 0.13680E-01    rms(broyden)= 0.13678E-01
  rms(prec ) = 0.18190E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5360
  3.7847  1.5129  0.9567  0.9567  0.6959  0.6959  0.5488  0.5488  0.0698  0.0224
  0.0224  0.0418  0.0418  0.0335  0.0373  0.0594  0.0524  0.0524  0.0510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.66112098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17832793
  PAW double counting   =     19651.44300721   -19319.13624837
  entropy T*S    EENTRO =        -0.46640020
  eigenvalues    EBANDS =     -2266.15384006
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11271635 eV

  energy without entropy =     -189.64631614  energy(sigma->0) =     -189.95724961


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6488: real time      1.6496
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7213: real time      1.7336

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.6879611E-05  (-0.1733338E-04)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6291686 magnetization 

 Broyden mixing:
  rms(total) = 0.10400E-01    rms(broyden)= 0.10399E-01
  rms(prec ) = 0.13568E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5804
  4.1075  1.4019  1.1754  1.1754  0.7730  0.7730  0.6030  0.6030  0.5122  0.0698
  0.0224  0.0224  0.0418  0.0418  0.0335  0.0373  0.0594  0.0524  0.0524  0.0510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.66641275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17851620
  PAW double counting   =     19651.11345984   -19318.80761856
  entropy T*S    EENTRO =        -0.46589651
  eigenvalues    EBANDS =     -2266.14831582
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11270947 eV

  energy without entropy =     -189.64681295  energy(sigma->0) =     -189.95741063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6298: real time      1.6299
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0432: real time      0.0433
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6993: real time      1.7102

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1014511E-04  (-0.8994076E-05)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6299092 magnetization 

 Broyden mixing:
  rms(total) = 0.60768E-02    rms(broyden)= 0.60754E-02
  rms(prec ) = 0.76539E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6320
  4.4301  1.5608  1.5608  1.2002  0.8683  0.8683  0.6439  0.6439  0.5055  0.5055
  0.0698  0.0224  0.0224  0.0418  0.0418  0.0335  0.0373  0.0594  0.0524  0.0524
  0.0510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.67398380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17870849
  PAW double counting   =     19650.71129068   -19318.40757133
  entropy T*S    EENTRO =        -0.46575838
  eigenvalues    EBANDS =     -2266.13894312
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11269932 eV

  energy without entropy =     -189.64694094  energy(sigma->0) =     -189.95744653


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6289: real time      1.6294
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6540: real time      1.6658

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1180375E-05  (-0.6611002E-05)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6299092 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4812.48933308
  -Hartree energ DENC   =    -11985.67943898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.17887458
  PAW double counting   =     19650.43054579   -19318.12952849
  entropy T*S    EENTRO =        -0.46545003
  eigenvalues    EBANDS =     -2266.13125914
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.11269814 eV

  energy without entropy =     -189.64724812  energy(sigma->0) =     -189.95754813


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8994       2 -81.9050       3 -81.8265       4 -81.8991       5 -81.9074
       6 -81.8294       7 -81.7988       8 -81.8230       9 -81.8922      10 -81.7995
      11 -81.8220      12 -81.8984      13 -88.4591      14 -88.4679      15 -89.8365
      16 -88.4451      17 -88.4758      18 -89.8300      19 -88.5691      20 -88.5287
      21 -89.5470      22 -88.5773      23 -88.5235      24 -89.5602      25 -89.0888
      26 -88.9732      27 -88.8167      28 -89.1013      29 -88.9795      30 -88.8417
 
 
 
 E-fermi :   2.5559     XC(G=0):  -6.7886     alpha+bet : -7.7536

 Fermi energy:         2.5558923501

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6613      2.00000
      2     -32.6294      2.00000
      3     -32.6030      2.00000
      4     -32.6001      2.00000
      5     -32.5391      2.00000
      6     -32.5156      2.00000
      7     -32.5029      2.00000
      8     -32.4929      2.00000
      9     -32.2265      2.00000
     10     -32.2204      2.00000
     11     -32.1922      2.00000
     12     -32.1547      2.00000
     13     -16.1767      2.00000
     14     -16.1101      2.00000
     15     -15.9574      2.00000
     16     -15.8919      2.00000
     17     -15.8252      2.00000
     18     -15.7732      2.00000
     19     -15.7645      2.00000
     20     -15.7501      2.00000
     21     -15.6607      2.00000
     22     -15.6369      2.00000
     23     -15.6208      2.00000
     24     -15.5577      2.00000
     25     -15.5405      2.00000
     26     -15.5322      2.00000
     27     -15.5172      2.00000
     28     -15.4970      2.00000
     29     -15.4632      2.00000
     30     -15.4070      2.00000
     31     -15.4057      2.00000
     32     -15.3910      2.00000
     33     -15.3876      2.00000
     34     -15.3550      2.00000
     35     -15.3376      2.00000
     36     -15.3304      2.00000
     37     -15.3174      2.00000
     38     -15.2891      2.00000
     39     -15.2287      2.00000
     40     -15.2181      2.00000
     41     -15.2026      2.00000
     42     -15.1458      2.00000
     43     -15.1311      2.00000
     44     -15.1231      2.00000
     45     -14.9973      2.00000
     46     -14.9815      2.00000
     47     -14.9556      2.00000
     48     -14.7956      2.00000
     49     -10.6437      2.00000
     50     -10.5298      2.00000
     51     -10.2817      2.00000
     52     -10.2715      2.00000
     53      -9.9535      2.00000
     54      -9.8162      2.00000
     55      -9.7297      2.00000
     56      -9.6783      2.00000
     57      -9.6426      2.00000
     58      -9.4892      2.00000
     59      -9.4622      2.00000
     60      -9.3026      2.00000
     61      -9.1458      2.00000
     62      -9.0780      2.00000
     63      -9.0436      2.00000
     64      -9.0294      2.00000
     65      -8.8712      2.00000
     66      -8.7865      2.00000
     67      -2.5279      2.00000
     68      -2.5055      2.00000
     69      -2.3307      2.00000
     70      -2.2764      2.00000
     71      -1.9885      2.00000
     72      -1.9838      2.00000
     73      -1.7734      2.00000
     74      -1.7394      2.00000
     75      -1.6891      2.00000
     76      -1.6830      2.00000
     77      -1.5179      2.00000
     78      -1.4304      2.00000
     79      -1.2629      2.00000
     80      -1.2319      2.00000
     81      -1.2019      2.00000
     82      -1.1105      2.00000
     83      -1.0535      2.00000
     84      -1.0010      2.00000
     85      -0.9447      2.00000
     86      -0.8841      2.00000
     87      -0.7311      2.00000
     88      -0.6729      2.00000
     89      -0.6659      2.00000
     90      -0.6276      2.00000
     91      -0.6094      2.00000
     92      -0.5829      2.00000
     93      -0.4818      2.00000
     94      -0.4212      2.00000
     95      -0.3752      2.00000
     96      -0.3153      2.00000
     97      -0.2515      2.00000
     98      -0.2422      2.00000
     99      -0.1881      2.00000
    100      -0.1443      2.00000
    101      -0.1037      2.00000
    102      -0.0215      2.00000
    103       0.0243      2.00000
    104       0.0558      2.00000
    105       0.1182      2.00000
    106       0.1514      2.00000
    107       0.2004      2.00000
    108       0.2331      2.00000
    109       0.3197      2.00000
    110       0.3737      2.00000
    111       0.4276      2.00000
    112       0.4708      2.00000
    113       0.5112      2.00000
    114       0.5226      2.00000
    115       0.5262      2.00000
    116       0.7407      2.00000
    117       0.7859      2.00000
    118       0.8874      2.00000
    119       1.1510      2.00000
    120       1.2695      2.00000
    121       2.0851      2.00434
    122       2.5147      1.34059
    123       2.5181      1.31338
    124       2.5510      1.04180
    125       2.5614      0.95351
    126       2.6025      0.61721
    127       2.6092      0.56627
    128       2.6118      0.54670
    129       2.6237      0.46133
    130       2.6328      0.39915
    131       2.6385      0.36264
    132       2.6491      0.29841
    133       2.6542      0.26942
    134       2.6563      0.25757
    135       2.6634      0.21993
    136       2.6660      0.20690
    137       2.6697      0.18896
    138       2.6753      0.16245
    139       2.6855      0.11900
    140       2.6861      0.11685
    141       2.6901      0.10146
    142       2.6929      0.09091
    143       2.6957      0.08106
    144       2.7046      0.05178
    145       2.7153      0.02141
    146       2.7182      0.01407
    147       2.7208      0.00786
    148       2.7291     -0.01010
    149       2.7307     -0.01335
    150       2.7358     -0.02262
    151       2.7384     -0.02697
    152       2.7411     -0.03125

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6566      2.00000
      2     -32.6341      2.00000
      3     -32.6030      2.00000
      4     -32.6003      2.00000
      5     -32.5335      2.00000
      6     -32.5160      2.00000
      7     -32.5044      2.00000
      8     -32.4969      2.00000
      9     -32.2265      2.00000
     10     -32.2205      2.00000
     11     -32.1873      2.00000
     12     -32.1600      2.00000
     13     -16.1546      2.00000
     14     -16.0882      2.00000
     15     -15.9664      2.00000
     16     -15.9118      2.00000
     17     -15.7987      2.00000
     18     -15.7640      2.00000
     19     -15.7433      2.00000
     20     -15.7281      2.00000
     21     -15.6298      2.00000
     22     -15.6258      2.00000
     23     -15.6075      2.00000
     24     -15.5910      2.00000
     25     -15.5498      2.00000
     26     -15.5276      2.00000
     27     -15.5177      2.00000
     28     -15.5069      2.00000
     29     -15.4640      2.00000
     30     -15.4226      2.00000
     31     -15.4084      2.00000
     32     -15.3934      2.00000
     33     -15.3827      2.00000
     34     -15.3641      2.00000
     35     -15.3554      2.00000
     36     -15.3189      2.00000
     37     -15.3159      2.00000
     38     -15.2674      2.00000
     39     -15.2641      2.00000
     40     -15.2092      2.00000
     41     -15.1923      2.00000
     42     -15.1471      2.00000
     43     -15.1376      2.00000
     44     -15.1289      2.00000
     45     -15.0252      2.00000
     46     -15.0167      2.00000
     47     -14.9457      2.00000
     48     -14.8464      2.00000
     49     -10.5870      2.00000
     50     -10.5133      2.00000
     51     -10.2665      2.00000
     52     -10.2592      2.00000
     53      -9.9241      2.00000
     54      -9.8264      2.00000
     55      -9.7341      2.00000
     56      -9.6947      2.00000
     57      -9.6101      2.00000
     58      -9.4418      2.00000
     59      -9.4383      2.00000
     60      -9.3229      2.00000
     61      -9.1767      2.00000
     62      -9.0809      2.00000
     63      -9.0461      2.00000
     64      -9.0225      2.00000
     65      -8.9186      2.00000
     66      -8.8490      2.00000
     67      -2.5793      2.00000
     68      -2.5223      2.00000
     69      -2.2725      2.00000
     70      -2.2396      2.00000
     71      -2.0172      2.00000
     72      -1.9701      2.00000
     73      -1.7914      2.00000
     74      -1.7873      2.00000
     75      -1.7515      2.00000
     76      -1.6414      2.00000
     77      -1.4831      2.00000
     78      -1.4668      2.00000
     79      -1.2968      2.00000
     80      -1.2841      2.00000
     81      -1.2008      2.00000
     82      -1.1877      2.00000
     83      -1.1185      2.00000
     84      -1.0083      2.00000
     85      -0.9108      2.00000
     86      -0.8459      2.00000
     87      -0.7798      2.00000
     88      -0.7480      2.00000
     89      -0.7253      2.00000
     90      -0.6731      2.00000
     91      -0.5826      2.00000
     92      -0.5738      2.00000
     93      -0.5217      2.00000
     94      -0.5125      2.00000
     95      -0.4065      2.00000
     96      -0.3682      2.00000
     97      -0.2306      2.00000
     98      -0.1937      2.00000
     99      -0.1703      2.00000
    100      -0.0903      2.00000
    101      -0.0159      2.00000
    102      -0.0019      2.00000
    103       0.0852      2.00000
    104       0.0967      2.00000
    105       0.1272      2.00000
    106       0.1835      2.00000
    107       0.1888      2.00000
    108       0.2898      2.00000
    109       0.3034      2.00000
    110       0.3256      2.00000
    111       0.3896      2.00000
    112       0.4391      2.00000
    113       0.5546      2.00000
    114       0.5647      2.00000
    115       0.7132      2.00000
    116       0.7824      2.00000
    117       0.8317      2.00000
    118       0.9487      2.00000
    119       1.0994      2.00000
    120       1.2179      2.00000
    121       2.2324      2.04453
    122       2.4769      1.61427
    123       2.5021      1.43767
    124       2.5677      0.90027
    125       2.5723      0.86164
    126       2.5993      0.64191
    127       2.6041      0.60454
    128       2.6158      0.51757
    129       2.6238      0.46064
    130       2.6335      0.39464
    131       2.6412      0.34563
    132       2.6484      0.30216
    133       2.6567      0.25562
    134       2.6578      0.24948
    135       2.6613      0.23099
    136       2.6675      0.19962
    137       2.6735      0.17062
    138       2.6746      0.16590
    139       2.6781      0.15010
    140       2.6826      0.13094
    141       2.6911      0.09751
    142       2.6938      0.08775
    143       2.7021      0.05940
    144       2.7056      0.04868
    145       2.7096      0.03683
    146       2.7199      0.01005
    147       2.7220      0.00508
    148       2.7254     -0.00256
    149       2.7274     -0.00673
    150       2.7305     -0.01296
    151       2.7357     -0.02243
    152       2.7414     -0.03176

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6455      2.00000
      2     -32.6449      2.00000
      3     -32.6030      2.00000
      4     -32.6003      2.00000
      5     -32.5218      2.00000
      6     -32.5202      2.00000
      7     -32.5092      2.00000
      8     -32.4994      2.00000
      9     -32.2265      2.00000
     10     -32.2204      2.00000
     11     -32.1781      2.00000
     12     -32.1694      2.00000
     13     -16.1102      2.00000
     14     -16.1002      2.00000
     15     -15.9501      2.00000
     16     -15.9428      2.00000
     17     -15.7560      2.00000
     18     -15.7558      2.00000
     19     -15.6953      2.00000
     20     -15.6862      2.00000
     21     -15.6492      2.00000
     22     -15.6483      2.00000
     23     -15.5885      2.00000
     24     -15.5874      2.00000
     25     -15.5528      2.00000
     26     -15.5507      2.00000
     27     -15.5148      2.00000
     28     -15.5091      2.00000
     29     -15.4520      2.00000
     30     -15.4506      2.00000
     31     -15.4153      2.00000
     32     -15.4130      2.00000
     33     -15.3860      2.00000
     34     -15.3791      2.00000
     35     -15.3511      2.00000
     36     -15.3464      2.00000
     37     -15.2979      2.00000
     38     -15.2948      2.00000
     39     -15.1973      2.00000
     40     -15.1874      2.00000
     41     -15.1746      2.00000
     42     -15.1656      2.00000
     43     -15.1350      2.00000
     44     -15.1260      2.00000
     45     -15.0833      2.00000
     46     -15.0777      2.00000
     47     -14.9155      2.00000
     48     -14.9117      2.00000
     49     -10.5135      2.00000
     50     -10.5131      2.00000
     51     -10.2537      2.00000
     52     -10.2464      2.00000
     53      -9.8606      2.00000
     54      -9.8471      2.00000
     55      -9.7367      2.00000
     56      -9.7287      2.00000
     57      -9.5194      2.00000
     58      -9.5001      2.00000
     59      -9.3634      2.00000
     60      -9.3566      2.00000
     61      -9.1468      2.00000
     62      -9.1453      2.00000
     63      -9.0266      2.00000
     64      -9.0200      2.00000
     65      -8.9525      2.00000
     66      -8.9384      2.00000
     67      -2.5850      2.00000
     68      -2.5743      2.00000
     69      -2.1704      2.00000
     70      -2.1656      2.00000
     71      -2.0776      2.00000
     72      -2.0711      2.00000
     73      -1.8290      2.00000
     74      -1.8210      2.00000
     75      -1.6604      2.00000
     76      -1.6522      2.00000
     77      -1.5330      2.00000
     78      -1.5220      2.00000
     79      -1.3194      2.00000
     80      -1.3093      2.00000
     81      -1.2254      2.00000
     82      -1.2214      2.00000
     83      -1.0692      2.00000
     84      -1.0593      2.00000
     85      -0.9413      2.00000
     86      -0.9346      2.00000
     87      -0.8189      2.00000
     88      -0.8155      2.00000
     89      -0.7001      2.00000
     90      -0.6959      2.00000
     91      -0.6050      2.00000
     92      -0.5935      2.00000
     93      -0.5011      2.00000
     94      -0.5005      2.00000
     95      -0.3275      2.00000
     96      -0.3198      2.00000
     97      -0.2261      2.00000
     98      -0.2145      2.00000
     99      -0.1080      2.00000
    100      -0.1008      2.00000
    101      -0.0433      2.00000
    102      -0.0299      2.00000
    103       0.0266      2.00000
    104       0.0377      2.00000
    105       0.1552      2.00000
    106       0.1613      2.00000
    107       0.2610      2.00000
    108       0.2713      2.00000
    109       0.3656      2.00000
    110       0.3716      2.00000
    111       0.5207      2.00000
    112       0.5216      2.00000
    113       0.5907      2.00000
    114       0.5989      2.00000
    115       0.7422      2.00000
    116       0.7461      2.00000
    117       0.8961      2.00000
    118       0.9071      2.00000
    119       1.1546      2.00000
    120       1.1669      2.00000
    121       2.4169      1.91617
    122       2.4211      1.90102
    123       2.5269      1.24228
    124       2.5278      1.23479
    125       2.5729      0.85700
    126       2.5745      0.84292
    127       2.6123      0.54277
    128       2.6134      0.53459
    129       2.6275      0.43510
    130       2.6284      0.42898
    131       2.6380      0.36598
    132       2.6391      0.35856
    133       2.6564      0.25715
    134       2.6573      0.25238
    135       2.6654      0.20988
    136       2.6661      0.20657
    137       2.6721      0.17755
    138       2.6724      0.17581
    139       2.6861      0.11677
    140       2.6872      0.11245
    141       2.6966      0.07787
    142       2.6973      0.07534
    143       2.7037      0.05442
    144       2.7042      0.05302
    145       2.7156      0.02057
    146       2.7161      0.01937
    147       2.7216      0.00592
    148       2.7220      0.00517
    149       2.7265     -0.00479
    150       2.7271     -0.00613
    151       2.7343     -0.01999
    152       2.7348     -0.02093

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6612      2.00000
      2     -32.6295      2.00000
      3     -32.6030      2.00000
      4     -32.6001      2.00000
      5     -32.5391      2.00000
      6     -32.5155      2.00000
      7     -32.5029      2.00000
      8     -32.4929      2.00000
      9     -32.2265      2.00000
     10     -32.2203      2.00000
     11     -32.1923      2.00000
     12     -32.1547      2.00000
     13     -16.1768      2.00000
     14     -16.1098      2.00000
     15     -15.9577      2.00000
     16     -15.8910      2.00000
     17     -15.8238      2.00000
     18     -15.7731      2.00000
     19     -15.7559      2.00000
     20     -15.7458      2.00000
     21     -15.6665      2.00000
     22     -15.6569      2.00000
     23     -15.6137      2.00000
     24     -15.6004      2.00000
     25     -15.5235      2.00000
     26     -15.5206      2.00000
     27     -15.5018      2.00000
     28     -15.4732      2.00000
     29     -15.4534      2.00000
     30     -15.4210      2.00000
     31     -15.4098      2.00000
     32     -15.4023      2.00000
     33     -15.3912      2.00000
     34     -15.3752      2.00000
     35     -15.3442      2.00000
     36     -15.3423      2.00000
     37     -15.2941      2.00000
     38     -15.2906      2.00000
     39     -15.2131      2.00000
     40     -15.2023      2.00000
     41     -15.1962      2.00000
     42     -15.1523      2.00000
     43     -15.1296      2.00000
     44     -15.1273      2.00000
     45     -14.9975      2.00000
     46     -14.9840      2.00000
     47     -14.9632      2.00000
     48     -14.7956      2.00000
     49     -10.6234      2.00000
     50     -10.5464      2.00000
     51     -10.2953      2.00000
     52     -10.2643      2.00000
     53      -9.9627      2.00000
     54      -9.8099      2.00000
     55      -9.7537      2.00000
     56      -9.6653      2.00000
     57      -9.6184      2.00000
     58      -9.5140      2.00000
     59      -9.4152      2.00000
     60      -9.3294      2.00000
     61      -9.1577      2.00000
     62      -9.0700      2.00000
     63      -9.0388      2.00000
     64      -9.0300      2.00000
     65      -8.8696      2.00000
     66      -8.7912      2.00000
     67      -2.5245      2.00000
     68      -2.5078      2.00000
     69      -2.3287      2.00000
     70      -2.2773      2.00000
     71      -2.0054      2.00000
     72      -1.9652      2.00000
     73      -1.7801      2.00000
     74      -1.7511      2.00000
     75      -1.7327      2.00000
     76      -1.5670      2.00000
     77      -1.4604      2.00000
     78      -1.4373      2.00000
     79      -1.3592      2.00000
     80      -1.2753      2.00000
     81      -1.1805      2.00000
     82      -1.1114      2.00000
     83      -1.0619      2.00000
     84      -0.9934      2.00000
     85      -0.9622      2.00000
     86      -0.8413      2.00000
     87      -0.8402      2.00000
     88      -0.7634      2.00000
     89      -0.6688      2.00000
     90      -0.6396      2.00000
     91      -0.5434      2.00000
     92      -0.5422      2.00000
     93      -0.4253      2.00000
     94      -0.3585      2.00000
     95      -0.3277      2.00000
     96      -0.3184      2.00000
     97      -0.2997      2.00000
     98      -0.2245      2.00000
     99      -0.2083      2.00000
    100      -0.1693      2.00000
    101      -0.0937      2.00000
    102       0.0205      2.00000
    103       0.0311      2.00000
    104       0.0492      2.00000
    105       0.1208      2.00000
    106       0.1637      2.00000
    107       0.2248      2.00000
    108       0.2532      2.00000
    109       0.2850      2.00000
    110       0.3555      2.00000
    111       0.3904      2.00000
    112       0.4330      2.00000
    113       0.4970      2.00000
    114       0.5379      2.00000
    115       0.5533      2.00000
    116       0.7318      2.00000
    117       0.7737      2.00000
    118       0.9055      2.00000
    119       1.1666      2.00000
    120       1.2424      2.00000
    121       2.0921      2.00500
    122       2.5094      1.38172
    123       2.5236      1.26928
    124       2.5527      1.02705
    125       2.5603      0.96259
    126       2.5959      0.66894
    127       2.6133      0.53583
    128       2.6212      0.47864
    129       2.6227      0.46802
    130       2.6302      0.41646
    131       2.6469      0.31104
    132       2.6481      0.30437
    133       2.6487      0.30035
    134       2.6562      0.25834
    135       2.6658      0.20803
    136       2.6674      0.20002
    137       2.6701      0.18663
    138       2.6735      0.17096
    139       2.6745      0.16608
    140       2.6816      0.13512
    141       2.6940      0.08686
    142       2.6952      0.08274
    143       2.6994      0.06834
    144       2.7030      0.05660
    145       2.7074      0.04332
    146       2.7173      0.01635
    147       2.7276     -0.00700
    148       2.7299     -0.01180
    149       2.7308     -0.01347
    150       2.7381     -0.02655
    151       2.7400     -0.02955
    152       2.7453     -0.03744

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6565      2.00000
      2     -32.6340      2.00000
      3     -32.6030      2.00000
      4     -32.6003      2.00000
      5     -32.5335      2.00000
      6     -32.5160      2.00000
      7     -32.5044      2.00000
      8     -32.4968      2.00000
      9     -32.2265      2.00000
     10     -32.2204      2.00000
     11     -32.1873      2.00000
     12     -32.1600      2.00000
     13     -16.1547      2.00000
     14     -16.0877      2.00000
     15     -15.9669      2.00000
     16     -15.9115      2.00000
     17     -15.7974      2.00000
     18     -15.7564      2.00000
     19     -15.7517      2.00000
     20     -15.7173      2.00000
     21     -15.6326      2.00000
     22     -15.6234      2.00000
     23     -15.6110      2.00000
     24     -15.6045      2.00000
     25     -15.5707      2.00000
     26     -15.5346      2.00000
     27     -15.5256      2.00000
     28     -15.4635      2.00000
     29     -15.4536      2.00000
     30     -15.4140      2.00000
     31     -15.4105      2.00000
     32     -15.4019      2.00000
     33     -15.3959      2.00000
     34     -15.3722      2.00000
     35     -15.3510      2.00000
     36     -15.3407      2.00000
     37     -15.2905      2.00000
     38     -15.2787      2.00000
     39     -15.2483      2.00000
     40     -15.2012      2.00000
     41     -15.1881      2.00000
     42     -15.1501      2.00000
     43     -15.1388      2.00000
     44     -15.1307      2.00000
     45     -15.0254      2.00000
     46     -15.0196      2.00000
     47     -14.9502      2.00000
     48     -14.8462      2.00000
     49     -10.5745      2.00000
     50     -10.5234      2.00000
     51     -10.2721      2.00000
     52     -10.2558      2.00000
     53      -9.9276      2.00000
     54      -9.8385      2.00000
     55      -9.7287      2.00000
     56      -9.6996      2.00000
     57      -9.5907      2.00000
     58      -9.4727      2.00000
     59      -9.3682      2.00000
     60      -9.3616      2.00000
     61      -9.1875      2.00000
     62      -9.0748      2.00000
     63      -9.0377      2.00000
     64      -9.0275      2.00000
     65      -8.9180      2.00000
     66      -8.8533      2.00000
     67      -2.5748      2.00000
     68      -2.5311      2.00000
     69      -2.2601      2.00000
     70      -2.2440      2.00000
     71      -2.0080      2.00000
     72      -1.9734      2.00000
     73      -1.8147      2.00000
     74      -1.8005      2.00000
     75      -1.7602      2.00000
     76      -1.5720      2.00000
     77      -1.4740      2.00000
     78      -1.4218      2.00000
     79      -1.3422      2.00000
     80      -1.3004      2.00000
     81      -1.2312      2.00000
     82      -1.1853      2.00000
     83      -1.1107      2.00000
     84      -0.9981      2.00000
     85      -0.9154      2.00000
     86      -0.9090      2.00000
     87      -0.7862      2.00000
     88      -0.7728      2.00000
     89      -0.7384      2.00000
     90      -0.7071      2.00000
     91      -0.6262      2.00000
     92      -0.5697      2.00000
     93      -0.4630      2.00000
     94      -0.4424      2.00000
     95      -0.3354      2.00000
     96      -0.3286      2.00000
     97      -0.2871      2.00000
     98      -0.1510      2.00000
     99      -0.1355      2.00000
    100      -0.1004      2.00000
    101      -0.0663      2.00000
    102      -0.0068      2.00000
    103       0.0812      2.00000
    104       0.1165      2.00000
    105       0.1829      2.00000
    106       0.1881      2.00000
    107       0.2107      2.00000
    108       0.2513      2.00000
    109       0.2863      2.00000
    110       0.2925      2.00000
    111       0.3759      2.00000
    112       0.4454      2.00000
    113       0.4979      2.00000
    114       0.5666      2.00000
    115       0.7134      2.00000
    116       0.7793      2.00000
    117       0.8199      2.00000
    118       0.9604      2.00000
    119       1.1313      2.00000
    120       1.2147      2.00000
    121       2.2355      2.04596
    122       2.4864      1.55038
    123       2.4938      1.49865
    124       2.5654      0.91930
    125       2.5741      0.84643
    126       2.5967      0.66275
    127       2.5995      0.64088
    128       2.6222      0.47141
    129       2.6249      0.45284
    130       2.6366      0.37456
    131       2.6370      0.37226
    132       2.6518      0.28264
    133       2.6544      0.26800
    134       2.6624      0.22529
    135       2.6630      0.22182
    136       2.6669      0.20224
    137       2.6685      0.19471
    138       2.6769      0.15566
    139       2.6813      0.13624
    140       2.6861      0.11692
    141       2.6880      0.10919
    142       2.6961      0.07967
    143       2.6974      0.07518
    144       2.7089      0.03879
    145       2.7098      0.03626
    146       2.7161      0.01932
    147       2.7168      0.01767
    148       2.7240      0.00054
    149       2.7294     -0.01082
    150       2.7337     -0.01893
    151       2.7351     -0.02142
    152       2.7406     -0.03046

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6454      2.00000
      2     -32.6449      2.00000
      3     -32.6030      2.00000
      4     -32.6003      2.00000
      5     -32.5218      2.00000
      6     -32.5202      2.00000
      7     -32.5092      2.00000
      8     -32.4994      2.00000
      9     -32.2265      2.00000
     10     -32.2204      2.00000
     11     -32.1781      2.00000
     12     -32.1694      2.00000
     13     -16.1099      2.00000
     14     -16.0999      2.00000
     15     -15.9505      2.00000
     16     -15.9432      2.00000
     17     -15.7530      2.00000
     18     -15.7527      2.00000
     19     -15.6949      2.00000
     20     -15.6849      2.00000
     21     -15.6473      2.00000
     22     -15.6466      2.00000
     23     -15.5959      2.00000
     24     -15.5928      2.00000
     25     -15.5632      2.00000
     26     -15.5584      2.00000
     27     -15.5073      2.00000
     28     -15.5032      2.00000
     29     -15.4557      2.00000
     30     -15.4546      2.00000
     31     -15.4143      2.00000
     32     -15.4119      2.00000
     33     -15.3872      2.00000
     34     -15.3807      2.00000
     35     -15.3487      2.00000
     36     -15.3426      2.00000
     37     -15.2871      2.00000
     38     -15.2842      2.00000
     39     -15.1907      2.00000
     40     -15.1885      2.00000
     41     -15.1814      2.00000
     42     -15.1758      2.00000
     43     -15.1339      2.00000
     44     -15.1251      2.00000
     45     -15.0840      2.00000
     46     -15.0783      2.00000
     47     -14.9164      2.00000
     48     -14.9127      2.00000
     49     -10.5132      2.00000
     50     -10.5127      2.00000
     51     -10.2537      2.00000
     52     -10.2464      2.00000
     53      -9.8631      2.00000
     54      -9.8499      2.00000
     55      -9.7350      2.00000
     56      -9.7270      2.00000
     57      -9.5202      2.00000
     58      -9.5009      2.00000
     59      -9.3598      2.00000
     60      -9.3525      2.00000
     61      -9.1484      2.00000
     62      -9.1465      2.00000
     63      -9.0270      2.00000
     64      -9.0203      2.00000
     65      -8.9532      2.00000
     66      -8.9391      2.00000
     67      -2.5868      2.00000
     68      -2.5763      2.00000
     69      -2.1776      2.00000
     70      -2.1729      2.00000
     71      -2.0673      2.00000
     72      -2.0606      2.00000
     73      -1.8282      2.00000
     74      -1.8203      2.00000
     75      -1.6824      2.00000
     76      -1.6740      2.00000
     77      -1.4735      2.00000
     78      -1.4633      2.00000
     79      -1.3438      2.00000
     80      -1.3393      2.00000
     81      -1.2257      2.00000
     82      -1.2171      2.00000
     83      -1.0215      2.00000
     84      -1.0206      2.00000
     85      -0.9724      2.00000
     86      -0.9606      2.00000
     87      -0.8600      2.00000
     88      -0.8487      2.00000
     89      -0.7663      2.00000
     90      -0.7596      2.00000
     91      -0.6077      2.00000
     92      -0.5975      2.00000
     93      -0.4747      2.00000
     94      -0.4676      2.00000
     95      -0.3018      2.00000
     96      -0.2915      2.00000
     97      -0.1913      2.00000
     98      -0.1844      2.00000
     99      -0.0851      2.00000
    100      -0.0777      2.00000
    101      -0.0429      2.00000
    102      -0.0369      2.00000
    103       0.0302      2.00000
    104       0.0439      2.00000
    105       0.1550      2.00000
    106       0.1685      2.00000
    107       0.2663      2.00000
    108       0.2731      2.00000
    109       0.3482      2.00000
    110       0.3585      2.00000
    111       0.5129      2.00000
    112       0.5173      2.00000
    113       0.5536      2.00000
    114       0.5646      2.00000
    115       0.7342      2.00000
    116       0.7406      2.00000
    117       0.9076      2.00000
    118       0.9160      2.00000
    119       1.1632      2.00000
    120       1.1759      2.00000
    121       2.4207      1.90235
    122       2.4246      1.88763
    123       2.5225      1.27815
    124       2.5232      1.27245
    125       2.5784      0.81099
    126       2.5803      0.79484
    127       2.6041      0.60511
    128       2.6043      0.60331
    129       2.6277      0.43334
    130       2.6288      0.42581
    131       2.6413      0.34510
    132       2.6426      0.33698
    133       2.6613      0.23106
    134       2.6619      0.22778
    135       2.6648      0.21263
    136       2.6656      0.20862
    137       2.6751      0.16336
    138       2.6755      0.16154
    139       2.6823      0.13214
    140       2.6832      0.12850
    141       2.6965      0.07802
    142       2.6974      0.07513
    143       2.7046      0.05179
    144       2.7049      0.05063
    145       2.7129      0.02788
    146       2.7139      0.02499
    147       2.7212      0.00686
    148       2.7217      0.00586
    149       2.7284     -0.00868
    150       2.7289     -0.00975
    151       2.7367     -0.02418
    152       2.7374     -0.02543


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.362 -18.246   0.041  -0.133   0.042  -0.026   0.080  -0.025
-18.246   9.383  -0.020   0.064  -0.020   0.015  -0.049   0.015
  0.041  -0.020  13.387   0.002   0.002  -6.380  -0.002  -0.001
 -0.133   0.064   0.002  13.380   0.001  -0.002  -6.363  -0.003
  0.042  -0.020   0.002   0.001  13.377  -0.001  -0.003  -6.367
 -0.026   0.015  -6.380  -0.002  -0.001  14.254   0.003   0.003
  0.080  -0.049  -0.002  -6.363  -0.003   0.003  14.238   0.003
 -0.025   0.015  -0.001  -0.003  -6.367   0.003   0.003  14.239
  0.002   0.000   0.016  -0.002   0.012  -0.007   0.000  -0.007
  0.002  -0.000  -0.040   0.013  -0.002   0.018  -0.007   0.000
 -0.000   0.000  -0.008  -0.051  -0.008   0.004   0.022   0.003
  0.000  -0.000  -0.002   0.013  -0.042   0.000  -0.006   0.018
 -0.004   0.001  -0.014  -0.001   0.012   0.008   0.000  -0.005
 -0.004  -0.000  -0.030   0.003  -0.023   0.015  -0.001   0.013
 -0.003   0.000   0.076  -0.024   0.003  -0.038   0.014  -0.001
  0.002  -0.001   0.015   0.096   0.016  -0.009  -0.047  -0.007
 -0.002   0.001   0.003  -0.025   0.080  -0.001   0.013  -0.040
  0.008  -0.002   0.027   0.002  -0.022  -0.015  -0.001   0.011
  0.001  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.002  -0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.001   0.004   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.008  -0.003   0.002  -0.000   0.001
 -0.000   0.001   0.004   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.001   0.000   0.006   0.000  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.002  -0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.001   0.004   0.004  -0.001  -0.001
  0.002  -0.001  -0.001  -0.008  -0.003   0.002  -0.000   0.001
 -0.000   0.001   0.004   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.001   0.000   0.006   0.000  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.983  -0.045   0.002  -0.009   0.003  -0.001  -0.006   0.001   0.008   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.045   0.594  -0.001  -0.145   0.030   0.001   0.026  -0.004  -0.017  -0.014  -0.058   0.073  -0.034  -0.003  -0.005  -0.009
  0.002  -0.001   2.021  -0.003  -0.007  -0.009   0.002   0.004   0.013  -0.078   0.012  -0.034   0.020  -0.001  -0.006   0.002
 -0.009  -0.145  -0.003   2.005   0.003   0.002   0.003  -0.003  -0.033   0.004  -0.086  -0.008  -0.002  -0.004  -0.002  -0.006
  0.003   0.030  -0.007   0.003   2.020   0.004  -0.003  -0.007   0.000  -0.034  -0.033  -0.082   0.032  -0.001  -0.004  -0.002
 -0.001   0.001  -0.009   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.019  -0.004   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.026   0.002   0.003  -0.003  -0.000   0.004   0.001   0.012  -0.004   0.021   0.005   0.001   0.002  -0.001   0.003
  0.001  -0.004   0.004  -0.003  -0.007  -0.001   0.001   0.006  -0.001   0.013   0.012   0.022  -0.008  -0.000   0.002   0.002
  0.008  -0.017   0.013  -0.033   0.000  -0.005   0.012  -0.001   0.361  -0.028   0.107   0.049   0.026   0.053  -0.005   0.019
  0.003  -0.014  -0.078   0.004  -0.034   0.019  -0.004   0.013  -0.028   0.336  -0.024   0.114   0.052  -0.005   0.050  -0.004
  0.012  -0.058   0.012  -0.086  -0.033  -0.004   0.021   0.012   0.107  -0.024   0.354   0.029   0.044   0.020  -0.004   0.048
 -0.006   0.073  -0.034  -0.008  -0.082   0.013   0.005   0.022   0.049   0.114   0.029   0.342   0.069   0.005   0.019   0.005
  0.001  -0.034   0.020  -0.002   0.032  -0.005   0.001  -0.008   0.026   0.052   0.044   0.069   0.476   0.004   0.010   0.005
  0.002  -0.003  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.053  -0.005   0.020   0.005   0.004   0.008  -0.001   0.003
  0.001  -0.005  -0.006  -0.002  -0.004   0.003  -0.001   0.002  -0.005   0.050  -0.004   0.019   0.010  -0.001   0.008  -0.001
  0.001  -0.009   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.004   0.048   0.005   0.005   0.003  -0.001   0.007
  0.000   0.011  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.005   0.019   0.005   0.050   0.012   0.001   0.003   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.001   0.000  -0.001   0.005   0.010   0.005   0.012   0.066   0.001   0.002   0.001
 -0.013   0.042  -0.023   0.026  -0.066   0.012  -0.015   0.007  -0.137  -0.005  -0.153  -0.151  -0.277  -0.021  -0.002  -0.022
  0.034  -0.434   0.001  -0.009   0.000   0.014  -0.034  -0.007  -0.334   0.057  -0.158  -0.047   0.041  -0.052   0.013  -0.023
 -0.007   0.154  -0.150  -0.027   0.076   0.022   0.011  -0.040   0.008  -0.351   0.020  -0.243  -0.239   0.003  -0.060   0.004
 -0.000   0.104   0.022  -0.153  -0.026  -0.008   0.018   0.004   0.169  -0.012  -0.115  -0.022  -0.017   0.025  -0.005  -0.017
  0.019  -0.254   0.079   0.062  -0.129  -0.041  -0.016   0.012  -0.057  -0.255  -0.035  -0.389  -0.271  -0.008  -0.041  -0.005
  0.002  -0.025   0.055  -0.001   0.081  -0.027  -0.001  -0.030   0.032  -0.225  -0.016  -0.243  -0.232   0.005  -0.038  -0.002
 -0.017  -0.007   0.126   0.036  -0.003  -0.032  -0.019  -0.001  -0.152   0.185  -0.135   0.019   0.428  -0.027   0.032  -0.019
  0.013  -0.029   0.041  -0.031   0.075  -0.019   0.017  -0.009   0.193   0.020   0.155   0.177   0.298   0.026   0.004   0.024
 -0.038   0.472   0.001  -0.000  -0.010  -0.015   0.038   0.011   0.368  -0.076   0.180   0.059  -0.037   0.059  -0.015   0.026
  0.008  -0.164   0.180   0.034  -0.092  -0.031  -0.013   0.045   0.023   0.414  -0.049   0.282   0.249  -0.001   0.069  -0.006
  0.000  -0.089  -0.024   0.169   0.034   0.008  -0.022  -0.006  -0.203   0.021   0.157   0.010   0.010  -0.030   0.006   0.023
 -0.021   0.284  -0.092  -0.067   0.144   0.045   0.016  -0.015   0.091   0.278  -0.016   0.459   0.298   0.011   0.045   0.002
 -0.003   0.039  -0.064   0.003  -0.096   0.030  -0.000   0.034  -0.021   0.274   0.012   0.287   0.240  -0.004   0.045   0.002
  0.017   0.011  -0.145  -0.041  -0.000   0.037   0.021   0.003   0.200  -0.204   0.124   0.002  -0.528   0.032  -0.036   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0448: real time      0.0448
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7602: real time      0.7602
    STRESS:  cpu time      1.0862: real time      1.0863
    FORCOR:  cpu time      0.0201: real time      0.0201
    FORHAR:  cpu time      0.0060: real time      0.0060
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5179.69052  4991.03118-14983.25660     3.27246    -3.59473   232.11550
  Hartree  9981.05218  9830.13501 -7825.62741     1.66163    -1.40374   117.70295
  E(xc)   -1030.87280 -1031.49488 -1034.65352    -0.00043    -0.01481     0.70655
  Local  -20119.39792-19769.91564 17868.91752    -4.96398     5.00252  -351.15591
  n-local  2083.55388  2086.34326  2096.05775    -0.05082     0.10706    -2.91005
  augment  -547.13181  -544.01882  -542.73460     0.01905     0.03376    -0.44205
  Kinetic  3931.82137  3911.43304  3906.19403     0.33360    -0.29436     4.27805
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.57393   -12.77621    -1.39219     0.27152    -0.16430     0.29504
  in kB      -9.67231   -16.31589    -1.77790     0.34675    -0.20982     0.37678
  external pressure =       -9.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.563E+02 -.792E+02 0.640E+03   0.542E+02 0.775E+02 -.634E+03   0.185E+01 0.237E+01 -.607E+01   -.104E-01 -.189E-01 0.364E-01
   -.101E+03 -.102E+03 -.624E+03   0.971E+02 0.102E+03 0.618E+03   0.443E+01 -.473E+00 0.545E+01   -.890E-02 -.380E-03 -.441E-01
   0.946E+02 -.593E+02 -.815E+01   -.915E+02 0.615E+02 0.570E+01   -.315E+01 -.225E+01 0.258E+01   0.108E-01 0.363E-01 0.117E-02
   -.544E+02 0.779E+02 0.640E+03   0.523E+02 -.762E+02 -.633E+03   0.183E+01 -.233E+01 -.608E+01   0.559E-02 -.450E-01 -.155E-01
   -.100E+03 0.937E+02 -.626E+03   0.958E+02 -.945E+02 0.620E+03   0.439E+01 0.940E+00 0.544E+01   -.404E-02 -.260E-01 0.296E-01
   0.920E+02 0.578E+02 -.102E+02   -.888E+02 -.601E+02 0.775E+01   -.313E+01 0.219E+01 0.250E+01   -.115E-02 0.311E-01 0.968E-02
   0.160E+02 -.206E+02 0.681E+03   -.153E+02 0.196E+02 -.674E+03   -.701E+00 0.481E+00 -.633E+01   -.685E-02 0.914E-01 0.132E-01
   0.246E+02 0.188E+02 -.590E+03   -.232E+02 -.192E+02 0.583E+03   -.140E+01 0.389E+00 0.626E+01   -.380E-02 0.728E-01 -.236E-01
   0.242E+02 0.112E+02 -.422E+02   -.240E+02 -.103E+02 0.399E+02   -.279E+00 -.708E+00 0.239E+01   0.792E-02 -.111E+00 0.387E-02
   0.174E+02 0.223E+02 0.682E+03   -.166E+02 -.214E+02 -.675E+03   -.749E+00 -.527E+00 -.635E+01   -.318E-03 0.114E+00 0.183E-01
   0.327E+02 -.156E+02 -.589E+03   -.310E+02 0.158E+02 0.583E+03   -.187E+01 -.401E+00 0.626E+01   -.478E-02 0.988E-01 0.443E-03
   0.170E+02 -.785E+01 -.438E+02   -.170E+02 0.732E+01 0.414E+02   0.544E-01 0.653E+00 0.249E+01   -.173E-01 -.121E+00 0.574E-02
   0.414E+01 -.519E+02 0.367E+03   -.376E+01 0.524E+02 -.366E+03   0.206E+00 -.864E+00 -.517E+00   -.143E-01 -.452E-01 0.298E-01
   0.688E+01 -.752E+02 -.355E+03   -.682E+01 0.749E+02 0.354E+03   -.745E-01 0.306E+00 0.351E+00   -.160E-01 -.410E-01 -.278E-01
   0.321E+01 -.133E+02 0.144E+02   -.350E+01 0.129E+02 -.140E+02   0.387E+00 0.340E+00 -.404E+00   -.531E-03 0.572E-01 0.122E-01
   0.590E+01 0.529E+02 0.365E+03   -.551E+01 -.533E+02 -.364E+03   0.152E+00 0.859E+00 -.412E+00   0.702E-02 -.833E-01 0.244E-01
   0.963E+01 0.788E+02 -.353E+03   -.948E+01 -.783E+02 0.352E+03   -.215E+00 -.510E+00 0.264E+00   0.354E-02 -.849E-01 -.207E-01
   0.386E+01 0.130E+02 0.113E+02   -.411E+01 -.128E+02 -.110E+02   0.293E+00 -.241E+00 -.281E+00   0.788E-03 0.602E-01 0.954E-02
   0.488E+02 0.370E+02 0.366E+03   -.498E+02 -.364E+02 -.366E+03   0.157E+01 -.716E-01 -.541E+00   -.242E-01 -.365E-01 -.971E-02
   0.928E+02 0.589E+02 -.371E+03   -.924E+02 -.590E+02 0.371E+03   -.397E+00 0.235E+00 0.381E+00   -.247E-01 0.783E-03 0.221E-01
   -.233E+02 0.330E+02 0.604E+01   0.236E+02 -.333E+02 -.626E+01   -.316E+00 0.249E+00 0.199E+00   -.122E-01 0.644E-01 0.255E-01
   0.495E+02 -.385E+02 0.367E+03   -.505E+02 0.379E+02 -.366E+03   0.161E+01 0.172E+00 -.623E+00   -.943E-03 -.806E-02 0.401E-01
   0.944E+02 -.608E+02 -.372E+03   -.940E+02 0.610E+02 0.372E+03   -.448E+00 -.389E+00 0.333E+00   -.164E-02 -.502E-02 -.306E-01
   -.245E+02 -.316E+02 0.933E+01   0.248E+02 0.318E+02 -.944E+01   -.229E+00 -.317E+00 0.884E-01   -.109E-01 0.211E-01 -.130E-01
   -.549E+02 -.479E+02 -.467E+02   0.544E+02 0.470E+02 0.467E+02   0.529E+00 0.896E+00 0.230E-02   0.136E-01 -.198E-01 -.919E-03
   -.189E+02 -.392E+02 0.313E+03   0.198E+02 0.400E+02 -.313E+03   -.177E+01 -.154E+01 -.157E+01   -.256E-02 0.343E-01 0.197E-01
   -.665E+02 -.718E+02 -.352E+03   0.659E+02 0.710E+02 0.352E+03   0.528E+00 0.771E+00 0.765E-01   0.136E-01 0.152E-01 -.131E-01
   -.543E+02 0.431E+02 -.442E+02   0.537E+02 -.422E+02 0.441E+02   0.566E+00 -.779E+00 0.799E-01   0.318E-01 -.753E-01 0.848E-02
   -.189E+02 0.394E+02 0.314E+03   0.199E+02 -.403E+02 -.313E+03   -.179E+01 0.156E+01 -.161E+01   0.213E-01 0.599E-01 -.996E-02
   -.663E+02 0.768E+02 -.353E+03   0.658E+02 -.758E+02 0.353E+03   0.626E+00 -.965E+00 0.191E+00   -.105E-01 0.550E-01 0.589E-02
 -----------------------------------------------------------------------------------------------
   -.245E+01 -.148E+00 -.466E+01   0.426E-13 0.568E-13 -.171E-12   0.251E+01 0.578E-01 0.456E+01   -.601E-01 0.925E-01 0.107E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.285458      0.680643      0.337168
      1.69674      4.40896      4.36250         0.009435     -0.013050      0.035649
      5.58482      3.25510      2.25985        -0.071192      0.004179      0.126749
      5.59290     10.85131      0.43811        -0.305427     -0.701784      0.324560
      5.42200     10.89504      4.36780        -0.020815      0.113208     -0.052061
      1.86210     12.08870      2.26220         0.000819     -0.095918      0.072144
      0.94817      0.63679      0.43811        -0.021716     -0.432419      0.641886
      0.72710      0.53133      4.18593         0.016916      0.110190     -0.012574
      6.45788      7.09209      2.29008        -0.068763      0.022509      0.073254
      4.66562     14.69641      0.43811        -0.016613      0.426818      0.627286
      4.46188     14.81336      4.17701        -0.140320     -0.084084      0.025058
      2.72472      8.24851      2.29241         0.069786      0.000299      0.105665
      1.06958      7.21918      0.43811         0.570153     -0.334172      0.053545
      1.09758      7.03775      4.17761        -0.023896     -0.052374     -0.062618
      6.18363      0.47611      2.29846         0.098794      0.007312      0.020382
      4.78703      8.11402      0.43811         0.544285      0.329428      0.096417
      4.82560      8.28907      4.18060        -0.063467     -0.013003     -0.070728
      2.46913     14.85783      2.29915         0.049106      0.035297      0.080583
      2.71433     10.43072      0.43811         0.529160      0.460380     -0.089644
      2.77589     11.12300      4.61679         0.040392      0.157132      0.024922
      4.70092     12.62275      2.30900        -0.026831      0.018809      0.004399
      6.43178      4.90248      0.43811         0.543002     -0.408697     -0.129370
      6.49308      4.17965      4.64346         0.039143     -0.205450     -0.011587
      0.96835      2.71154      2.30656         0.045296     -0.049772     -0.032827
      3.55650      5.29407      2.45305        -0.035351      0.015967     -0.043838
      3.75909      2.19525      0.43811        -0.790075     -0.661355     -1.001058
      2.94010      1.72381      5.23700         0.029762     -0.050719     -0.098921
      7.27783     10.01796      2.43995        -0.022964      0.049516     -0.006206
      0.04164     13.13795      0.43811        -0.788751      0.672096     -1.013737
     -0.77537     13.61509      5.21328         0.095592     -0.000989     -0.024498
 -----------------------------------------------------------------------------------
    total drift:                                0.003495      0.002356      0.007649


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.11269814 eV

  energy  without entropy=     -189.64724812  energy(sigma->0) =     -189.95754813
 
 d Force = 0.1259135E-01[ 0.123E-01, 0.129E-01]  d Energy = 0.1258349E-01 0.786E-05
 d Force = 0.2341933E+02[ 0.233E+02, 0.235E+02]  d Ewald  = 0.2341896E+02 0.368E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0250: real time      0.0250


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.57393      0.27152      0.29504
      0.27152    -12.77621     -0.16430
      0.29504     -0.16430     -1.39219
  FORCES: max atom, RMS     0.209466    0.093705
  FORCE total and by dimension    0.513242    0.205450
  Stress total and by dimension   14.930161   12.776209
 Conjugate gradient step on ions:
 trial-energy change:   -0.012583  1 .order   -0.012591   -0.012861   -0.012322
  (g-gl).g = 0.134E-01      g.g   = 0.140E-01  gl.gl    = 0.764E-02
 g(Force)  = 0.140E-01   g(Stress)= 0.000E+00 ortho     = 0.665E-03
 gamma     =   1.74854
 trial     =   0.85076
 opt step  =   3.40304  (harmonic =  20.27727) maximal distance =0.12570327
 next E    =  -190.253383   (d E  =  -0.15327)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0180
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1944: real time      0.1944
     LOOP+:  cpu time     63.2930: real time     63.6561


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0207
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.9078: real time      1.9079
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9775: real time      1.9782

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2754582E+00  (-0.4424326E+01)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.5677773 magnetization 

 Broyden mixing:
  rms(total) = 0.53972E+00    rms(broyden)= 0.53969E+00
  rms(prec ) = 0.55159E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11917.18942162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.99473378
  PAW double counting   =     19650.32927495   -19318.03076198
  entropy T*S    EENTRO =        -0.47997782
  eigenvalues    EBANDS =     -2264.83697825
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.83724107 eV

  energy without entropy =     -189.35726325  energy(sigma->0) =     -189.67724847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0306
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7453: real time      2.7459
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8172: real time      2.8273

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1579872E+01  (-0.9519178E+00)
 number of electron     252.0000021 magnetization 
 augmentation part      -27.6285547 magnetization 

 Broyden mixing:
  rms(total) = 0.27578E+01    rms(broyden)= 0.27576E+01
  rms(prec ) = 0.38474E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0631
  0.0631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11917.39570028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98907610
  PAW double counting   =     19703.97039022   -19371.68109702
  entropy T*S    EENTRO =        -0.35002345
  eigenvalues    EBANDS =     -2266.32564853
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.41711310 eV

  energy without entropy =     -191.06708965  energy(sigma->0) =     -191.30043862


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0283
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0343: real time      3.0344
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1046: real time      3.1133

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.8030718E-01  (-0.1796782E+01)
 number of electron     252.0000021 magnetization 
 augmentation part      -27.8796754 magnetization 

 Broyden mixing:
  rms(total) = 0.24398E+01    rms(broyden)= 0.24395E+01
  rms(prec ) = 0.33564E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0871
  0.1476  0.0267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11917.01100179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.00241686
  PAW double counting   =     19704.07429501   -19371.86618796
  entropy T*S    EENTRO =        -0.25542123
  eigenvalues    EBANDS =     -2266.65679667
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.33680592 eV

  energy without entropy =     -191.08138469  energy(sigma->0) =     -191.25166551


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0690: real time      3.0694
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1405: real time      3.1519

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.3159596E+00  (-0.1678301E+01)
 number of electron     252.0000018 magnetization 
 augmentation part      -27.8892973 magnetization 

 Broyden mixing:
  rms(total) = 0.14088E+01    rms(broyden)= 0.14083E+01
  rms(prec ) = 0.19199E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1505
  0.3680  0.0558  0.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11916.90946527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01510456
  PAW double counting   =     19703.84546910   -19371.75126680
  entropy T*S    EENTRO =        -0.40041433
  eigenvalues    EBANDS =     -2266.19616348
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.02084636 eV

  energy without entropy =     -190.62043203  energy(sigma->0) =     -190.88737492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9264: real time      2.9314
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9973: real time      3.0131

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.1911560E+01  (-0.1874722E+01)
 number of electron     252.0000021 magnetization 
 augmentation part      -27.2320488 magnetization 

 Broyden mixing:
  rms(total) = 0.42600E+01    rms(broyden)= 0.42595E+01
  rms(prec ) = 0.57386E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1611
  0.5331  0.0434  0.0434  0.0246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11919.66676721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.04852266
  PAW double counting   =     19703.26897000   -19371.43144389
  entropy T*S    EENTRO =         0.01543595
  eigenvalues    EBANDS =     -2265.54301390
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.93240654 eV

  energy without entropy =     -192.94784249  energy(sigma->0) =     -192.93755186


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8089: real time      2.8134
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8793: real time      2.8961

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.2647411E+00  (-0.3281216E+01)
 number of electron     252.0000008 magnetization 
 augmentation part      -27.9194512 magnetization 

 Broyden mixing:
  rms(total) = 0.35802E+01    rms(broyden)= 0.35798E+01
  rms(prec ) = 0.48306E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1570
  0.6372  0.0469  0.0469  0.0270  0.0270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11920.27371370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.09615683
  PAW double counting   =     19703.67083801   -19372.23687159
  entropy T*S    EENTRO =        -0.09616548
  eigenvalues    EBANDS =     -2264.20379939
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.66766546 eV

  energy without entropy =     -192.57149997  energy(sigma->0) =     -192.63561029


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8833: real time      2.8834
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9530: real time      2.9645

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.9517723E+00  (-0.1770166E+01)
 number of electron     252.0000012 magnetization 
 augmentation part      -27.9959043 magnetization 

 Broyden mixing:
  rms(total) = 0.26742E+01    rms(broyden)= 0.26737E+01
  rms(prec ) = 0.35362E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1465
  0.6824  0.0567  0.0567  0.0267  0.0281  0.0281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11921.57548510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.11646302
  PAW double counting   =     19703.53805975   -19372.20956455
  entropy T*S    EENTRO =        -0.29623215
  eigenvalues    EBANDS =     -2261.66502397
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.71589315 eV

  energy without entropy =     -191.41966100  energy(sigma->0) =     -191.61714910


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8677: real time      2.8773
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9378: real time      2.9585

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.4604749E+00  (-0.1143274E+01)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.7898445 magnetization 

 Broyden mixing:
  rms(total) = 0.20904E+01    rms(broyden)= 0.20901E+01
  rms(prec ) = 0.29052E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1324
  0.6900  0.0634  0.0634  0.0318  0.0318  0.0232  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11923.01216303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.13191065
  PAW double counting   =     19703.39308123   -19372.25118088
  entropy T*S    EENTRO =        -0.11678527
  eigenvalues    EBANDS =     -2259.77617082
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25541826 eV

  energy without entropy =     -191.13863298  energy(sigma->0) =     -191.21648983


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0301
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9142: real time      2.9176
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9841: real time      2.9969

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.6463090E+00  (-0.4111481E+00)
 number of electron     252.0000023 magnetization 
 augmentation part      -28.9272221 magnetization 

 Broyden mixing:
  rms(total) = 0.18648E+01    rms(broyden)= 0.18646E+01
  rms(prec ) = 0.24297E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1219
  0.6972  0.0659  0.0659  0.0352  0.0352  0.0281  0.0239  0.0239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11922.61613306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.13239519
  PAW double counting   =     19702.69204159   -19371.49856500
  entropy T*S    EENTRO =        -0.27713725
  eigenvalues    EBANDS =     -2259.41760057
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.60910924 eV

  energy without entropy =     -190.33197199  energy(sigma->0) =     -190.51673016


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0326
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.7733: real time      2.7761
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8438: real time      2.8586

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.1819180E+00  (-0.4264332E+00)
 number of electron     252.0000015 magnetization 
 augmentation part      -29.3800393 magnetization 

 Broyden mixing:
  rms(total) = 0.10253E+01    rms(broyden)= 0.10251E+01
  rms(prec ) = 0.14305E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1251
  0.7215  0.1006  0.1006  0.0455  0.0455  0.0339  0.0339  0.0262  0.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11922.68876940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12947379
  PAW double counting   =     19701.94591537   -19370.77864627
  entropy T*S    EENTRO =        -0.21316131
  eigenvalues    EBANDS =     -2259.19789324
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.42719121 eV

  energy without entropy =     -190.21402990  energy(sigma->0) =     -190.35613744


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8723: real time      2.9253
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9428: real time      3.0072

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.2448031E+00  (-0.3832606E+00)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.9088189 magnetization 

 Broyden mixing:
  rms(total) = 0.15069E+01    rms(broyden)= 0.15067E+01
  rms(prec ) = 0.19971E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1282
  0.6969  0.1649  0.1649  0.0618  0.0381  0.0381  0.0361  0.0361  0.0262  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11920.98706491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.10608830
  PAW double counting   =     19698.25820734   -19366.91536835
  entropy T*S    EENTRO =        -0.27499863
  eigenvalues    EBANDS =     -2261.23474794
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.67199432 eV

  energy without entropy =     -190.39699570  energy(sigma->0) =     -190.58032811


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0316
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6535: real time      2.6590
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.7232: real time      2.7401

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.4349210E+00  (-0.1351248E+00)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.7282581 magnetization 

 Broyden mixing:
  rms(total) = 0.77700E+00    rms(broyden)= 0.77691E+00
  rms(prec ) = 0.10251E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1273
  0.6777  0.1881  0.1881  0.0779  0.0779  0.0387  0.0387  0.0340  0.0340  0.0262
  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11916.41040273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.04552367
  PAW double counting   =     19689.48984314   -19357.76741848
  entropy T*S    EENTRO =        -0.39583589
  eigenvalues    EBANDS =     -2265.57467287
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23707331 eV

  energy without entropy =     -189.84123742  energy(sigma->0) =     -190.10512801


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0294
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9498: real time      2.9499
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0207: real time      3.0303

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.2966479E-01  (-0.7254526E-01)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.6997604 magnetization 

 Broyden mixing:
  rms(total) = 0.84298E+00    rms(broyden)= 0.84287E+00
  rms(prec ) = 0.11102E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1391
  0.5118  0.3708  0.3708  0.0929  0.0929  0.0390  0.0390  0.0345  0.0345  0.0382
  0.0262  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11916.25530175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.03954812
  PAW double counting   =     19687.86266114   -19356.10127223
  entropy T*S    EENTRO =        -0.40951428
  eigenvalues    EBANDS =     -2265.77874897
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26673810 eV

  energy without entropy =     -189.85722382  energy(sigma->0) =     -190.13023334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0042: real time      3.0050
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0738: real time      3.0856

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.4394055E-01  (-0.7981215E-01)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.7669101 magnetization 

 Broyden mixing:
  rms(total) = 0.67280E+00    rms(broyden)= 0.67263E+00
  rms(prec ) = 0.89368E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1352
  0.4492  0.4492  0.4030  0.0935  0.0935  0.0389  0.0389  0.0185  0.0261  0.0392
  0.0392  0.0343  0.0343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.72675020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.03254991
  PAW double counting   =     19682.83296261   -19351.01512365
  entropy T*S    EENTRO =        -0.37834845
  eigenvalues    EBANDS =     -2266.34397763
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22279755 eV

  energy without entropy =     -189.84444910  energy(sigma->0) =     -190.09668140


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0276: real time      0.0282
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9312: real time      2.9314
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0096: real time      3.0103

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.4299286E-01  (-0.3744395E-01)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.7496906 magnetization 

 Broyden mixing:
  rms(total) = 0.45693E+00    rms(broyden)= 0.45687E+00
  rms(prec ) = 0.60926E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1803
  0.6554  0.6554  0.4944  0.2552  0.0944  0.0944  0.0388  0.0388  0.0185  0.0262
  0.0344  0.0344  0.0423  0.0423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.83054407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02708557
  PAW double counting   =     19681.25356062   -19349.39911986
  entropy T*S    EENTRO =        -0.41569591
  eigenvalues    EBANDS =     -2266.19098089
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.17980469 eV

  energy without entropy =     -189.76410879  energy(sigma->0) =     -190.04123939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9801: real time      2.9808
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0500: real time      3.0612

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1305965E-01  (-0.2893559E-01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.6302787 magnetization 

 Broyden mixing:
  rms(total) = 0.54018E+00    rms(broyden)= 0.54013E+00
  rms(prec ) = 0.70896E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1811
  0.7382  0.7382  0.4722  0.2603  0.0944  0.0944  0.0388  0.0388  0.0506  0.0185
  0.0262  0.0345  0.0345  0.0388  0.0388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.42861629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01520632
  PAW double counting   =     19677.11375427   -19345.17922721
  entropy T*S    EENTRO =        -0.43976831
  eigenvalues    EBANDS =     -2266.65010299
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.19286434 eV

  energy without entropy =     -189.75309604  energy(sigma->0) =     -190.04627491


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0329
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9471: real time      2.9472
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0191: real time      3.0310

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.2886155E-01  (-0.2594352E-01)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.6241112 magnetization 

 Broyden mixing:
  rms(total) = 0.31605E+00    rms(broyden)= 0.31597E+00
  rms(prec ) = 0.41013E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2261
  0.9341  0.9341  0.4793  0.4793  0.2824  0.0938  0.0938  0.0388  0.0388  0.0185
  0.0262  0.0344  0.0344  0.0492  0.0399  0.0399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.33710864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01092153
  PAW double counting   =     19675.00135015   -19343.03152110
  entropy T*S    EENTRO =        -0.45321255
  eigenvalues    EBANDS =     -2266.73032204
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.16400279 eV

  energy without entropy =     -189.71079024  energy(sigma->0) =     -190.01293194


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8511: real time      2.8537
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9204: real time      2.9342

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.1351447E-01  (-0.9797629E-02)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5718854 magnetization 

 Broyden mixing:
  rms(total) = 0.18840E+00    rms(broyden)= 0.18837E+00
  rms(prec ) = 0.23894E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2680
  1.1090  1.1090  0.5700  0.5700  0.3967  0.2944  0.0939  0.0939  0.0388  0.0388
  0.0185  0.0262  0.0344  0.0344  0.0493  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.01616568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.00038667
  PAW double counting   =     19669.47414547   -19337.41982893
  entropy T*S    EENTRO =        -0.46861175
  eigenvalues    EBANDS =     -2267.09630397
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.15048833 eV

  energy without entropy =     -189.68187658  energy(sigma->0) =     -189.99428441


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0324
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.8011: real time      2.8013
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8723: real time      2.8843

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.5799656E-03  (-0.4486090E-02)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5480264 magnetization 

 Broyden mixing:
  rms(total) = 0.16745E+00    rms(broyden)= 0.16744E+00
  rms(prec ) = 0.21321E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3232
  1.3563  1.3563  0.6856  0.6856  0.4722  0.4722  0.2805  0.0939  0.0939  0.0388
  0.0388  0.0185  0.0262  0.0344  0.0344  0.0493  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11914.84154386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.99758867
  PAW double counting   =     19664.46593624   -19332.36744754
  entropy T*S    EENTRO =        -0.47710070
  eigenvalues    EBANDS =     -2267.30323102
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14990836 eV

  energy without entropy =     -189.67280766  energy(sigma->0) =     -189.99087479


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0313: real time      0.0317
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      2.9951: real time      2.9956
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0765: real time      3.0774

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.3712250E-03  (-0.3293854E-02)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5581268 magnetization 

 Broyden mixing:
  rms(total) = 0.13616E+00    rms(broyden)= 0.13614E+00
  rms(prec ) = 0.17541E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3946
  1.7897  1.7897  0.7818  0.7818  0.5457  0.5457  0.4730  0.2832  0.0939  0.0939
  0.0388  0.0388  0.0185  0.0262  0.0344  0.0344  0.0493  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11914.92025850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.00045050
  PAW double counting   =     19659.14626964   -19327.04194152
  entropy T*S    EENTRO =        -0.47639798
  eigenvalues    EBANDS =     -2267.23354913
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14953713 eV

  energy without entropy =     -189.67313916  energy(sigma->0) =     -189.99073781


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0316
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9045: real time      2.9046
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9747: real time      2.9863

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.4533466E-03  (-0.2044977E-02)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5907947 magnetization 

 Broyden mixing:
  rms(total) = 0.10820E+00    rms(broyden)= 0.10819E+00
  rms(prec ) = 0.13773E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4490
  2.0857  2.0857  0.9008  0.9008  0.6274  0.6274  0.4811  0.4811  0.2825  0.0939
  0.0939  0.0388  0.0388  0.0185  0.0262  0.0344  0.0344  0.0493  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.04549640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.00531097
  PAW double counting   =     19653.34272916   -19321.22985058
  entropy T*S    EENTRO =        -0.47053321
  eigenvalues    EBANDS =     -2267.12713360
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14908379 eV

  energy without entropy =     -189.67855058  energy(sigma->0) =     -189.99223939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0312
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8035: real time      2.8042
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8753: real time      2.8863

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.2247730E-03  (-0.9353272E-03)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5782674 magnetization 

 Broyden mixing:
  rms(total) = 0.11111E+00    rms(broyden)= 0.11111E+00
  rms(prec ) = 0.14298E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5200
  2.4662  2.4662  1.0803  1.0803  0.7378  0.7378  0.5354  0.5354  0.4906  0.2827
  0.0939  0.0939  0.0388  0.0388  0.0185  0.0262  0.0344  0.0344  0.0493  0.0398
  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11914.94329919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.00454817
  PAW double counting   =     19647.05837369   -19314.90749760
  entropy T*S    EENTRO =        -0.47333742
  eigenvalues    EBANDS =     -2267.26398607
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14930856 eV

  energy without entropy =     -189.67597114  energy(sigma->0) =     -189.99152942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0295
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7329: real time      2.7330
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8032: real time      2.8130

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.7542738E-03  (-0.6289856E-03)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5777387 magnetization 

 Broyden mixing:
  rms(total) = 0.86882E-01    rms(broyden)= 0.86877E-01
  rms(prec ) = 0.11254E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5665
  3.2024  1.8746  1.3170  1.3170  0.8394  0.8394  0.6268  0.6268  0.5150  0.5150
  0.2827  0.0939  0.0939  0.0388  0.0388  0.0185  0.0262  0.0344  0.0344  0.0493
  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.05741846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.00650820
  PAW double counting   =     19638.62535337   -19306.44179834
  entropy T*S    EENTRO =        -0.47592218
  eigenvalues    EBANDS =     -2267.18116674
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14855429 eV

  energy without entropy =     -189.67263211  energy(sigma->0) =     -189.98991356


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7950: real time      2.7960
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8670: real time      2.8789

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.2175644E-03  (-0.4685604E-03)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5914777 magnetization 

 Broyden mixing:
  rms(total) = 0.85188E-01    rms(broyden)= 0.85184E-01
  rms(prec ) = 0.11077E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5996
  3.7174  1.5113  1.5113  1.5689  0.8953  0.8953  0.6680  0.6680  0.5326  0.5326
  0.4985  0.2827  0.0939  0.0939  0.0388  0.0388  0.0185  0.0262  0.0344  0.0344
  0.0493  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.13576255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.00958788
  PAW double counting   =     19632.28888411   -19300.09926339
  entropy T*S    EENTRO =        -0.47134434
  eigenvalues    EBANDS =     -2267.11632830
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14833672 eV

  energy without entropy =     -189.67699239  energy(sigma->0) =     -189.99122194


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5704: real time      2.5705
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.6407: real time      2.6506

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5135237E-03  (-0.2012973E-03)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5849383 magnetization 

 Broyden mixing:
  rms(total) = 0.61751E-01    rms(broyden)= 0.61747E-01
  rms(prec ) = 0.79735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6388
  4.1021  1.8047  1.8047  1.2215  0.9908  0.9908  0.7302  0.7302  0.5789  0.5789
  0.5042  0.5042  0.2827  0.0939  0.0939  0.0388  0.0388  0.0185  0.0262  0.0344
  0.0344  0.0493  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.13302329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.00927300
  PAW double counting   =     19630.35045766   -19298.15524562
  entropy T*S    EENTRO =        -0.47447741
  eigenvalues    EBANDS =     -2267.12069741
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14782320 eV

  energy without entropy =     -189.67334579  energy(sigma->0) =     -189.98966406


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0327
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.0886: real time      2.0918
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1598: real time      2.1747

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.2231153E-03  (-0.8045779E-04)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5882580 magnetization 

 Broyden mixing:
  rms(total) = 0.53814E-01    rms(broyden)= 0.53813E-01
  rms(prec ) = 0.70090E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6655
  4.2316  2.0190  2.0190  1.0772  1.0772  1.1389  0.7763  0.7763  0.6118  0.6118
  0.5174  0.5174  0.4731  0.2827  0.0939  0.0939  0.0388  0.0388  0.0185  0.0262
  0.0344  0.0344  0.0493  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.16165156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01017242
  PAW double counting   =     19629.53026810   -19297.34604251
  entropy T*S    EENTRO =        -0.47431747
  eigenvalues    EBANDS =     -2267.08191892
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14760008 eV

  energy without entropy =     -189.67328261  energy(sigma->0) =     -189.98949426


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7945: real time      1.8086
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8653: real time      1.8912

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.1151958E-03  (-0.4345013E-04)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5930101 magnetization 

 Broyden mixing:
  rms(total) = 0.48642E-01    rms(broyden)= 0.48641E-01
  rms(prec ) = 0.63198E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  4.0896  2.4052  2.4052  1.1818  1.1818  1.1844  0.8280  0.8280  0.6392  0.6392
  0.5313  0.5313  0.4916  0.4916  0.2827  0.0939  0.0939  0.0388  0.0388  0.0185
  0.0262  0.0344  0.0344  0.0493  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.18898471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01100073
  PAW double counting   =     19629.35694093   -19297.18356930
  entropy T*S    EENTRO =        -0.47402447
  eigenvalues    EBANDS =     -2267.04473793
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14748489 eV

  energy without entropy =     -189.67346042  energy(sigma->0) =     -189.98947673


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2926: real time      2.3025
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.3643: real time      2.3844

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.1956152E-03  (-0.4849281E-04)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5987217 magnetization 

 Broyden mixing:
  rms(total) = 0.34527E-01    rms(broyden)= 0.34526E-01
  rms(prec ) = 0.45275E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7366
  4.3152  2.6793  2.6793  1.2561  1.2561  1.1527  0.8629  0.8629  0.6928  0.6928
  0.5830  0.5830  0.5095  0.5095  0.4638  0.2827  0.0939  0.0939  0.0388  0.0388
  0.0185  0.0262  0.0344  0.0344  0.0493  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.21540299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01180641
  PAW double counting   =     19628.85207652   -19296.69373080
  entropy T*S    EENTRO =        -0.47355025
  eigenvalues    EBANDS =     -2267.00437802
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14728927 eV

  energy without entropy =     -189.67373902  energy(sigma->0) =     -189.98943919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0300: real time      0.0305
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6511: real time      1.6644
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7317: real time      1.7454

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.6692672E-04  (-0.2151670E-04)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5977949 magnetization 

 Broyden mixing:
  rms(total) = 0.26342E-01    rms(broyden)= 0.26341E-01
  rms(prec ) = 0.34495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  4.5036  2.8972  2.8972  1.3177  1.3177  1.1136  0.9033  0.9033  0.7346  0.7346
  0.6061  0.6061  0.5225  0.5225  0.5024  0.4756  0.2827  0.0939  0.0939  0.0388
  0.0388  0.0185  0.0262  0.0344  0.0344  0.0493  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.19980306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01138091
  PAW double counting   =     19628.35185584   -19296.19615880
  entropy T*S    EENTRO =        -0.47427679
  eigenvalues    EBANDS =     -2267.01611031
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14722235 eV

  energy without entropy =     -189.67294555  energy(sigma->0) =     -189.98913008


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6523: real time      1.6585
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7242: real time      1.7402

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3454534E-04  (-0.7337048E-05)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5991697 magnetization 

 Broyden mixing:
  rms(total) = 0.21860E-01    rms(broyden)= 0.21860E-01
  rms(prec ) = 0.28571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  4.4440  3.3588  3.3588  1.4493  1.4493  1.1531  0.9884  0.9884  0.7972  0.7972
  0.6301  0.6301  0.5775  0.5775  0.5269  0.5269  0.4448  0.2827  0.0939  0.0939
  0.0388  0.0388  0.0185  0.0262  0.0344  0.0344  0.0493  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.19805597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01132801
  PAW double counting   =     19628.18355021   -19296.03218145
  entropy T*S    EENTRO =        -0.47402736
  eigenvalues    EBANDS =     -2267.01369109
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14718780 eV

  energy without entropy =     -189.67316044  energy(sigma->0) =     -189.98917868


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7386: real time      1.7387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8102: real time      1.8213

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4706008E-04  (-0.1254280E-04)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.6003039 magnetization 

 Broyden mixing:
  rms(total) = 0.13224E-01    rms(broyden)= 0.13223E-01
  rms(prec ) = 0.17191E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8484
  4.5336  3.6449  3.6449  1.5322  1.5322  1.1250  1.1250  1.1607  0.8423  0.8423
  0.6831  0.6831  0.6270  0.6270  0.5378  0.5378  0.5435  0.4377  0.2827  0.0939
  0.0939  0.0388  0.0388  0.0185  0.0262  0.0344  0.0344  0.0493  0.0398  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.18947951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01091311
  PAW double counting   =     19628.03708640   -19295.89168727
  entropy T*S    EENTRO =        -0.47388830
  eigenvalues    EBANDS =     -2267.01597503
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14714074 eV

  energy without entropy =     -189.67325244  energy(sigma->0) =     -189.98917797


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0333
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7080: real time      1.7160
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7796: real time      1.8000

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.2202067E-04  (-0.7328614E-05)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.6011139 magnetization 

 Broyden mixing:
  rms(total) = 0.73407E-02    rms(broyden)= 0.73396E-02
  rms(prec ) = 0.96936E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8737
  5.0675  3.6661  3.6661  1.6675  1.6675  1.2076  1.2076  1.0484  0.8591  0.8591
  0.7238  0.7238  0.6346  0.6346  0.5569  0.5569  0.5574  0.5574  0.4326  0.2827
  0.0939  0.0939  0.0388  0.0388  0.0185  0.0262  0.0344  0.0344  0.0493  0.0398
  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.19345626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01071940
  PAW double counting   =     19627.79221714   -19295.65019891
  entropy T*S    EENTRO =        -0.47388918
  eigenvalues    EBANDS =     -2267.00840077
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14711872 eV

  energy without entropy =     -189.67322954  energy(sigma->0) =     -189.98915566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0312
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6234: real time      1.6479
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6489: real time      1.6845

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.6835311E-05  (-0.3549028E-05)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.6011139 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4881.79700135
  -Hartree energ DENC   =    -11915.19930589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01080528
  PAW double counting   =     19627.67332961   -19295.53376819
  entropy T*S    EENTRO =        -0.47354915
  eigenvalues    EBANDS =     -2267.00051341
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.14711188 eV

  energy without entropy =     -189.67356274  energy(sigma->0) =     -189.98926217


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.9013       2 -81.9050       3 -81.8326       4 -81.9016       5 -81.9124
       6 -81.8343       7 -81.8016       8 -81.8246       9 -81.8895      10 -81.8024
      11 -81.8262      12 -81.8984      13 -88.4830      14 -88.4755      15 -89.8276
      16 -88.4631      17 -88.4898      18 -89.8272      19 -88.5614      20 -88.5438
      21 -89.5417      22 -88.5774      23 -88.5294      24 -89.5569      25 -89.0972
      26 -88.9722      27 -88.8158      28 -89.1057      29 -88.9706      30 -88.8284
 
 
 
 E-fermi :   2.5553     XC(G=0):  -6.7938     alpha+bet : -7.7536

 Fermi energy:         2.5552528877

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6670      2.00000
      2     -32.6352      2.00000
      3     -32.6105      2.00000
      4     -32.6077      2.00000
      5     -32.5408      2.00000
      6     -32.5309      2.00000
      7     -32.5016      2.00000
      8     -32.4908      2.00000
      9     -32.2364      2.00000
     10     -32.2331      2.00000
     11     -32.2036      2.00000
     12     -32.1623      2.00000
     13     -16.1701      2.00000
     14     -16.1059      2.00000
     15     -15.9568      2.00000
     16     -15.8956      2.00000
     17     -15.8278      2.00000
     18     -15.7738      2.00000
     19     -15.7670      2.00000
     20     -15.7496      2.00000
     21     -15.6669      2.00000
     22     -15.6406      2.00000
     23     -15.6277      2.00000
     24     -15.5599      2.00000
     25     -15.5487      2.00000
     26     -15.5377      2.00000
     27     -15.5241      2.00000
     28     -15.5002      2.00000
     29     -15.4672      2.00000
     30     -15.4202      2.00000
     31     -15.4108      2.00000
     32     -15.3957      2.00000
     33     -15.3925      2.00000
     34     -15.3578      2.00000
     35     -15.3407      2.00000
     36     -15.3337      2.00000
     37     -15.3204      2.00000
     38     -15.2948      2.00000
     39     -15.2368      2.00000
     40     -15.2193      2.00000
     41     -15.2084      2.00000
     42     -15.1594      2.00000
     43     -15.1402      2.00000
     44     -15.1325      2.00000
     45     -15.0135      2.00000
     46     -14.9925      2.00000
     47     -14.9689      2.00000
     48     -14.8037      2.00000
     49     -10.6420      2.00000
     50     -10.5263      2.00000
     51     -10.2830      2.00000
     52     -10.2708      2.00000
     53      -9.9613      2.00000
     54      -9.8238      2.00000
     55      -9.7263      2.00000
     56      -9.6773      2.00000
     57      -9.6398      2.00000
     58      -9.5017      2.00000
     59      -9.4696      2.00000
     60      -9.2993      2.00000
     61      -9.1534      2.00000
     62      -9.0788      2.00000
     63      -9.0624      2.00000
     64      -9.0348      2.00000
     65      -8.8800      2.00000
     66      -8.7966      2.00000
     67      -2.5183      2.00000
     68      -2.4972      2.00000
     69      -2.3229      2.00000
     70      -2.2682      2.00000
     71      -1.9850      2.00000
     72      -1.9799      2.00000
     73      -1.7739      2.00000
     74      -1.7393      2.00000
     75      -1.6884      2.00000
     76      -1.6751      2.00000
     77      -1.5131      2.00000
     78      -1.4297      2.00000
     79      -1.2737      2.00000
     80      -1.2262      2.00000
     81      -1.1968      2.00000
     82      -1.1102      2.00000
     83      -1.0580      2.00000
     84      -0.9964      2.00000
     85      -0.9423      2.00000
     86      -0.8852      2.00000
     87      -0.7219      2.00000
     88      -0.6748      2.00000
     89      -0.6631      2.00000
     90      -0.6389      2.00000
     91      -0.6042      2.00000
     92      -0.5843      2.00000
     93      -0.4731      2.00000
     94      -0.4202      2.00000
     95      -0.3773      2.00000
     96      -0.3236      2.00000
     97      -0.2498      2.00000
     98      -0.2442      2.00000
     99      -0.1838      2.00000
    100      -0.1514      2.00000
    101      -0.1166      2.00000
    102      -0.0115      2.00000
    103       0.0196      2.00000
    104       0.0634      2.00000
    105       0.1141      2.00000
    106       0.1434      2.00000
    107       0.1929      2.00000
    108       0.2368      2.00000
    109       0.3076      2.00000
    110       0.3642      2.00000
    111       0.4049      2.00000
    112       0.4683      2.00000
    113       0.4892      2.00000
    114       0.5073      2.00000
    115       0.5213      2.00000
    116       0.7428      2.00000
    117       0.7677      2.00000
    118       0.8538      2.00000
    119       1.1451      2.00000
    120       1.2665      2.00000
    121       2.0967      2.00555
    122       2.5166      1.32063
    123       2.5187      1.30403
    124       2.5487      1.05507
    125       2.5633      0.93179
    126       2.6030      0.60845
    127       2.6095      0.55943
    128       2.6116      0.54351
    129       2.6231      0.46106
    130       2.6317      0.40265
    131       2.6369      0.36871
    132       2.6483      0.29901
    133       2.6540      0.26688
    134       2.6556      0.25806
    135       2.6618      0.22510
    136       2.6629      0.21907
    137       2.6672      0.19778
    138       2.6738      0.16633
    139       2.6842      0.12196
    140       2.6858      0.11559
    141       2.6888      0.10393
    142       2.6912      0.09483
    143       2.6954      0.07979
    144       2.7044      0.05029
    145       2.7143      0.02234
    146       2.7170      0.01548
    147       2.7188      0.01114
    148       2.7279     -0.00896
    149       2.7297     -0.01251
    150       2.7345     -0.02147
    151       2.7378     -0.02707
    152       2.7404     -0.03128

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6623      2.00000
      2     -32.6398      2.00000
      3     -32.6106      2.00000
      4     -32.6079      2.00000
      5     -32.5377      2.00000
      6     -32.5284      2.00000
      7     -32.5047      2.00000
      8     -32.4938      2.00000
      9     -32.2364      2.00000
     10     -32.2331      2.00000
     11     -32.1989      2.00000
     12     -32.1674      2.00000
     13     -16.1481      2.00000
     14     -16.0836      2.00000
     15     -15.9663      2.00000
     16     -15.9148      2.00000
     17     -15.8008      2.00000
     18     -15.7646      2.00000
     19     -15.7429      2.00000
     20     -15.7308      2.00000
     21     -15.6363      2.00000
     22     -15.6307      2.00000
     23     -15.6100      2.00000
     24     -15.5947      2.00000
     25     -15.5563      2.00000
     26     -15.5332      2.00000
     27     -15.5226      2.00000
     28     -15.5097      2.00000
     29     -15.4678      2.00000
     30     -15.4272      2.00000
     31     -15.4184      2.00000
     32     -15.4013      2.00000
     33     -15.3859      2.00000
     34     -15.3688      2.00000
     35     -15.3596      2.00000
     36     -15.3225      2.00000
     37     -15.3163      2.00000
     38     -15.2760      2.00000
     39     -15.2661      2.00000
     40     -15.2166      2.00000
     41     -15.1983      2.00000
     42     -15.1584      2.00000
     43     -15.1472      2.00000
     44     -15.1426      2.00000
     45     -15.0407      2.00000
     46     -15.0268      2.00000
     47     -14.9601      2.00000
     48     -14.8577      2.00000
     49     -10.5852      2.00000
     50     -10.5102      2.00000
     51     -10.2667      2.00000
     52     -10.2591      2.00000
     53      -9.9323      2.00000
     54      -9.8351      2.00000
     55      -9.7309      2.00000
     56      -9.6922      2.00000
     57      -9.6047      2.00000
     58      -9.4494      2.00000
     59      -9.4411      2.00000
     60      -9.3249      2.00000
     61      -9.1878      2.00000
     62      -9.0924      2.00000
     63      -9.0585      2.00000
     64      -9.0270      2.00000
     65      -8.9264      2.00000
     66      -8.8592      2.00000
     67      -2.5660      2.00000
     68      -2.5162      2.00000
     69      -2.2642      2.00000
     70      -2.2336      2.00000
     71      -2.0188      2.00000
     72      -1.9610      2.00000
     73      -1.7905      2.00000
     74      -1.7846      2.00000
     75      -1.7473      2.00000
     76      -1.6425      2.00000
     77      -1.4773      2.00000
     78      -1.4664      2.00000
     79      -1.2964      2.00000
     80      -1.2846      2.00000
     81      -1.1969      2.00000
     82      -1.1822      2.00000
     83      -1.1203      2.00000
     84      -1.0097      2.00000
     85      -0.9077      2.00000
     86      -0.8470      2.00000
     87      -0.7703      2.00000
     88      -0.7410      2.00000
     89      -0.7156      2.00000
     90      -0.6691      2.00000
     91      -0.5921      2.00000
     92      -0.5797      2.00000
     93      -0.5199      2.00000
     94      -0.5061      2.00000
     95      -0.4156      2.00000
     96      -0.3663      2.00000
     97      -0.2364      2.00000
     98      -0.1910      2.00000
     99      -0.1742      2.00000
    100      -0.0940      2.00000
    101      -0.0129      2.00000
    102      -0.0057      2.00000
    103       0.0843      2.00000
    104       0.0975      2.00000
    105       0.1137      2.00000
    106       0.1784      2.00000
    107       0.1898      2.00000
    108       0.2739      2.00000
    109       0.2904      2.00000
    110       0.3159      2.00000
    111       0.3778      2.00000
    112       0.4245      2.00000
    113       0.5443      2.00000
    114       0.5554      2.00000
    115       0.7019      2.00000
    116       0.7748      2.00000
    117       0.8090      2.00000
    118       0.9212      2.00000
    119       1.0960      2.00000
    120       1.2180      2.00000
    121       2.2414      2.04898
    122       2.4790      1.59600
    123       2.5027      1.42829
    124       2.5684      0.88897
    125       2.5731      0.84988
    126       2.5983      0.64485
    127       2.6037      0.60284
    128       2.6149      0.51891
    129       2.6226      0.46403
    130       2.6326      0.39669
    131       2.6399      0.35002
    132       2.6473      0.30496
    133       2.6551      0.26074
    134       2.6561      0.25525
    135       2.6612      0.22790
    136       2.6651      0.20823
    137       2.6728      0.17109
    138       2.6734      0.16848
    139       2.6766      0.15389
    140       2.6811      0.13456
    141       2.6903      0.09796
    142       2.6928      0.08907
    143       2.7007      0.06188
    144       2.7045      0.05007
    145       2.7080      0.03974
    146       2.7178      0.01358
    147       2.7210      0.00586
    148       2.7239     -0.00059
    149       2.7264     -0.00601
    150       2.7295     -0.01210
    151       2.7347     -0.02179
    152       2.7419     -0.03345

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6524      2.00000
      2     -32.6495      2.00000
      3     -32.6105      2.00000
      4     -32.6080      2.00000
      5     -32.5356      2.00000
      6     -32.5188      2.00000
      7     -32.5145      2.00000
      8     -32.4955      2.00000
      9     -32.2363      2.00000
     10     -32.2331      2.00000
     11     -32.1916      2.00000
     12     -32.1748      2.00000
     13     -16.1029      2.00000
     14     -16.0961      2.00000
     15     -15.9521      2.00000
     16     -15.9443      2.00000
     17     -15.7563      2.00000
     18     -15.7554      2.00000
     19     -15.6970      2.00000
     20     -15.6899      2.00000
     21     -15.6545      2.00000
     22     -15.6501      2.00000
     23     -15.5932      2.00000
     24     -15.5882      2.00000
     25     -15.5620      2.00000
     26     -15.5558      2.00000
     27     -15.5191      2.00000
     28     -15.5046      2.00000
     29     -15.4580      2.00000
     30     -15.4559      2.00000
     31     -15.4282      2.00000
     32     -15.4161      2.00000
     33     -15.3953      2.00000
     34     -15.3805      2.00000
     35     -15.3564      2.00000
     36     -15.3463      2.00000
     37     -15.3000      2.00000
     38     -15.2942      2.00000
     39     -15.2069      2.00000
     40     -15.1948      2.00000
     41     -15.1852      2.00000
     42     -15.1732      2.00000
     43     -15.1518      2.00000
     44     -15.1386      2.00000
     45     -15.0950      2.00000
     46     -15.0911      2.00000
     47     -14.9317      2.00000
     48     -14.9246      2.00000
     49     -10.5134      2.00000
     50     -10.5082      2.00000
     51     -10.2527      2.00000
     52     -10.2472      2.00000
     53      -9.8691      2.00000
     54      -9.8590      2.00000
     55      -9.7286      2.00000
     56      -9.7273      2.00000
     57      -9.5079      2.00000
     58      -9.4968      2.00000
     59      -9.3708      2.00000
     60      -9.3589      2.00000
     61      -9.1641      2.00000
     62      -9.1626      2.00000
     63      -9.0418      2.00000
     64      -9.0271      2.00000
     65      -8.9642      2.00000
     66      -8.9388      2.00000
     67      -2.5759      2.00000
     68      -2.5607      2.00000
     69      -2.1643      2.00000
     70      -2.1604      2.00000
     71      -2.0732      2.00000
     72      -2.0693      2.00000
     73      -1.8290      2.00000
     74      -1.8218      2.00000
     75      -1.6538      2.00000
     76      -1.6438      2.00000
     77      -1.5329      2.00000
     78      -1.5227      2.00000
     79      -1.3207      2.00000
     80      -1.3138      2.00000
     81      -1.2121      2.00000
     82      -1.2100      2.00000
     83      -1.0683      2.00000
     84      -1.0563      2.00000
     85      -0.9391      2.00000
     86      -0.9341      2.00000
     87      -0.8192      2.00000
     88      -0.8171      2.00000
     89      -0.6826      2.00000
     90      -0.6812      2.00000
     91      -0.6007      2.00000
     92      -0.5921      2.00000
     93      -0.5102      2.00000
     94      -0.5084      2.00000
     95      -0.3348      2.00000
     96      -0.3270      2.00000
     97      -0.2324      2.00000
     98      -0.2240      2.00000
     99      -0.1127      2.00000
    100      -0.1023      2.00000
    101      -0.0409      2.00000
    102      -0.0245      2.00000
    103       0.0279      2.00000
    104       0.0340      2.00000
    105       0.1489      2.00000
    106       0.1577      2.00000
    107       0.2536      2.00000
    108       0.2649      2.00000
    109       0.3505      2.00000
    110       0.3573      2.00000
    111       0.5008      2.00000
    112       0.5120      2.00000
    113       0.5805      2.00000
    114       0.5887      2.00000
    115       0.7257      2.00000
    116       0.7319      2.00000
    117       0.8769      2.00000
    118       0.8914      2.00000
    119       1.1476      2.00000
    120       1.1674      2.00000
    121       2.4224      1.89348
    122       2.4233      1.89007
    123       2.5281      1.22763
    124       2.5295      1.21620
    125       2.5738      0.84397
    126       2.5753      0.83169
    127       2.6108      0.54911
    128       2.6116      0.54353
    129       2.6258      0.44206
    130       2.6272      0.43280
    131       2.6364      0.37179
    132       2.6380      0.36169
    133       2.6544      0.26437
    134       2.6560      0.25599
    135       2.6636      0.21550
    136       2.6643      0.21210
    137       2.6717      0.17602
    138       2.6722      0.17384
    139       2.6852      0.11784
    140       2.6867      0.11180
    141       2.6961      0.07714
    142       2.6968      0.07488
    143       2.7019      0.05812
    144       2.7026      0.05577
    145       2.7131      0.02549
    146       2.7138      0.02355
    147       2.7186      0.01161
    148       2.7197      0.00890
    149       2.7242     -0.00123
    150       2.7262     -0.00555
    151       2.7326     -0.01812
    152       2.7352     -0.02271

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6669      2.00000
      2     -32.6353      2.00000
      3     -32.6105      2.00000
      4     -32.6077      2.00000
      5     -32.5408      2.00000
      6     -32.5309      2.00000
      7     -32.5017      2.00000
      8     -32.4908      2.00000
      9     -32.2364      2.00000
     10     -32.2330      2.00000
     11     -32.2036      2.00000
     12     -32.1623      2.00000
     13     -16.1702      2.00000
     14     -16.1056      2.00000
     15     -15.9571      2.00000
     16     -15.8948      2.00000
     17     -15.8264      2.00000
     18     -15.7741      2.00000
     19     -15.7568      2.00000
     20     -15.7468      2.00000
     21     -15.6721      2.00000
     22     -15.6645      2.00000
     23     -15.6126      2.00000
     24     -15.6082      2.00000
     25     -15.5299      2.00000
     26     -15.5252      2.00000
     27     -15.5045      2.00000
     28     -15.4789      2.00000
     29     -15.4607      2.00000
     30     -15.4253      2.00000
     31     -15.4220      2.00000
     32     -15.4132      2.00000
     33     -15.3954      2.00000
     34     -15.3761      2.00000
     35     -15.3487      2.00000
     36     -15.3450      2.00000
     37     -15.2982      2.00000
     38     -15.2915      2.00000
     39     -15.2201      2.00000
     40     -15.2055      2.00000
     41     -15.1998      2.00000
     42     -15.1680      2.00000
     43     -15.1393      2.00000
     44     -15.1359      2.00000
     45     -15.0141      2.00000
     46     -14.9951      2.00000
     47     -14.9763      2.00000
     48     -14.8038      2.00000
     49     -10.6218      2.00000
     50     -10.5430      2.00000
     51     -10.2979      2.00000
     52     -10.2628      2.00000
     53      -9.9683      2.00000
     54      -9.8187      2.00000
     55      -9.7517      2.00000
     56      -9.6650      2.00000
     57      -9.6112      2.00000
     58      -9.5264      2.00000
     59      -9.4294      2.00000
     60      -9.3224      2.00000
     61      -9.1660      2.00000
     62      -9.0712      2.00000
     63      -9.0548      2.00000
     64      -9.0369      2.00000
     65      -8.8784      2.00000
     66      -8.8013      2.00000
     67      -2.5181      2.00000
     68      -2.4959      2.00000
     69      -2.3208      2.00000
     70      -2.2691      2.00000
     71      -1.9972      2.00000
     72      -1.9654      2.00000
     73      -1.7784      2.00000
     74      -1.7512      2.00000
     75      -1.7349      2.00000
     76      -1.5618      2.00000
     77      -1.4549      2.00000
     78      -1.4307      2.00000
     79      -1.3603      2.00000
     80      -1.2846      2.00000
     81      -1.1750      2.00000
     82      -1.1136      2.00000
     83      -1.0589      2.00000
     84      -0.9958      2.00000
     85      -0.9596      2.00000
     86      -0.8469      2.00000
     87      -0.8404      2.00000
     88      -0.7556      2.00000
     89      -0.6711      2.00000
     90      -0.6281      2.00000
     91      -0.5539      2.00000
     92      -0.5341      2.00000
     93      -0.4215      2.00000
     94      -0.3511      2.00000
     95      -0.3256      2.00000
     96      -0.3213      2.00000
     97      -0.3075      2.00000
     98      -0.2361      2.00000
     99      -0.2050      2.00000
    100      -0.1818      2.00000
    101      -0.0876      2.00000
    102       0.0111      2.00000
    103       0.0305      2.00000
    104       0.0664      2.00000
    105       0.1190      2.00000
    106       0.1625      2.00000
    107       0.2242      2.00000
    108       0.2479      2.00000
    109       0.2650      2.00000
    110       0.3468      2.00000
    111       0.3717      2.00000
    112       0.4398      2.00000
    113       0.4543      2.00000
    114       0.5250      2.00000
    115       0.5431      2.00000
    116       0.7311      2.00000
    117       0.7644      2.00000
    118       0.8717      2.00000
    119       1.1619      2.00000
    120       1.2392      2.00000
    121       2.1028      2.00627
    122       2.5091      1.37952
    123       2.5250      1.25242
    124       2.5521      1.02633
    125       2.5622      0.94095
    126       2.5968      0.65634
    127       2.6135      0.52931
    128       2.6210      0.47572
    129       2.6213      0.47328
    130       2.6291      0.41997
    131       2.6451      0.31786
    132       2.6472      0.30586
    133       2.6478      0.30203
    134       2.6553      0.25935
    135       2.6636      0.21561
    136       2.6653      0.20691
    137       2.6683      0.19242
    138       2.6717      0.17635
    139       2.6751      0.16067
    140       2.6808      0.13583
    141       2.6934      0.08679
    142       2.6944      0.08327
    143       2.6981      0.07067
    144       2.7026      0.05581
    145       2.7055      0.04691
    146       2.7161      0.01782
    147       2.7262     -0.00544
    148       2.7279     -0.00898
    149       2.7298     -0.01282
    150       2.7370     -0.02581
    151       2.7391     -0.02911
    152       2.7449     -0.03783

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6623      2.00000
      2     -32.6398      2.00000
      3     -32.6105      2.00000
      4     -32.6079      2.00000
      5     -32.5376      2.00000
      6     -32.5284      2.00000
      7     -32.5047      2.00000
      8     -32.4937      2.00000
      9     -32.2364      2.00000
     10     -32.2331      2.00000
     11     -32.1989      2.00000
     12     -32.1673      2.00000
     13     -16.1482      2.00000
     14     -16.0831      2.00000
     15     -15.9668      2.00000
     16     -15.9146      2.00000
     17     -15.7996      2.00000
     18     -15.7566      2.00000
     19     -15.7525      2.00000
     20     -15.7196      2.00000
     21     -15.6389      2.00000
     22     -15.6283      2.00000
     23     -15.6175      2.00000
     24     -15.6050      2.00000
     25     -15.5753      2.00000
     26     -15.5401      2.00000
     27     -15.5264      2.00000
     28     -15.4692      2.00000
     29     -15.4598      2.00000
     30     -15.4215      2.00000
     31     -15.4192      2.00000
     32     -15.4068      2.00000
     33     -15.3991      2.00000
     34     -15.3778      2.00000
     35     -15.3552      2.00000
     36     -15.3475      2.00000
     37     -15.2914      2.00000
     38     -15.2811      2.00000
     39     -15.2523      2.00000
     40     -15.2082      2.00000
     41     -15.1941      2.00000
     42     -15.1642      2.00000
     43     -15.1485      2.00000
     44     -15.1428      2.00000
     45     -15.0409      2.00000
     46     -15.0298      2.00000
     47     -14.9646      2.00000
     48     -14.8575      2.00000
     49     -10.5726      2.00000
     50     -10.5202      2.00000
     51     -10.2733      2.00000
     52     -10.2549      2.00000
     53      -9.9348      2.00000
     54      -9.8464      2.00000
     55      -9.7265      2.00000
     56      -9.6979      2.00000
     57      -9.5838      2.00000
     58      -9.4791      2.00000
     59      -9.3760      2.00000
     60      -9.3612      2.00000
     61      -9.1987      2.00000
     62      -9.0866      2.00000
     63      -9.0502      2.00000
     64      -9.0314      2.00000
     65      -8.9258      2.00000
     66      -8.8634      2.00000
     67      -2.5614      2.00000
     68      -2.5250      2.00000
     69      -2.2515      2.00000
     70      -2.2380      2.00000
     71      -2.0091      2.00000
     72      -1.9637      2.00000
     73      -1.8101      2.00000
     74      -1.8011      2.00000
     75      -1.7612      2.00000
     76      -1.5665      2.00000
     77      -1.4760      2.00000
     78      -1.4176      2.00000
     79      -1.3474      2.00000
     80      -1.2995      2.00000
     81      -1.2256      2.00000
     82      -1.1825      2.00000
     83      -1.1104      2.00000
     84      -0.9948      2.00000
     85      -0.9128      2.00000
     86      -0.9084      2.00000
     87      -0.7785      2.00000
     88      -0.7694      2.00000
     89      -0.7284      2.00000
     90      -0.7011      2.00000
     91      -0.6220      2.00000
     92      -0.5761      2.00000
     93      -0.4597      2.00000
     94      -0.4486      2.00000
     95      -0.3412      2.00000
     96      -0.3310      2.00000
     97      -0.2840      2.00000
     98      -0.1533      2.00000
     99      -0.1441      2.00000
    100      -0.1047      2.00000
    101      -0.0741      2.00000
    102      -0.0095      2.00000
    103       0.0852      2.00000
    104       0.1123      2.00000
    105       0.1761      2.00000
    106       0.1817      2.00000
    107       0.2159      2.00000
    108       0.2431      2.00000
    109       0.2777      2.00000
    110       0.2804      2.00000
    111       0.3671      2.00000
    112       0.4136      2.00000
    113       0.4932      2.00000
    114       0.5573      2.00000
    115       0.7041      2.00000
    116       0.7682      2.00000
    117       0.7989      2.00000
    118       0.9328      2.00000
    119       1.1285      2.00000
    120       1.2147      2.00000
    121       2.2442      2.05027
    122       2.4882      1.53370
    123       2.4948      1.48642
    124       2.5664      0.90566
    125       2.5745      0.83801
    126       2.5967      0.65777
    127       2.5989      0.64038
    128       2.6215      0.47220
    129       2.6239      0.45508
    130       2.6352      0.37972
    131       2.6359      0.37518
    132       2.6507      0.28515
    133       2.6527      0.27415
    134       2.6606      0.23108
    135       2.6619      0.22433
    136       2.6657      0.20522
    137       2.6665      0.20106
    138       2.6763      0.15544
    139       2.6799      0.13960
    140       2.6851      0.11839
    141       2.6873      0.10957
    142       2.6947      0.08232
    143       2.6967      0.07525
    144       2.7069      0.04280
    145       2.7091      0.03647
    146       2.7143      0.02243
    147       2.7150      0.02059
    148       2.7234      0.00050
    149       2.7286     -0.01039
    150       2.7321     -0.01714
    151       2.7341     -0.02081
    152       2.7393     -0.02943

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6524      2.00000
      2     -32.6495      2.00000
      3     -32.6105      2.00000
      4     -32.6080      2.00000
      5     -32.5356      2.00000
      6     -32.5188      2.00000
      7     -32.5145      2.00000
      8     -32.4955      2.00000
      9     -32.2363      2.00000
     10     -32.2331      2.00000
     11     -32.1916      2.00000
     12     -32.1748      2.00000
     13     -16.1026      2.00000
     14     -16.0958      2.00000
     15     -15.9525      2.00000
     16     -15.9447      2.00000
     17     -15.7534      2.00000
     18     -15.7525      2.00000
     19     -15.6964      2.00000
     20     -15.6887      2.00000
     21     -15.6529      2.00000
     22     -15.6488      2.00000
     23     -15.5997      2.00000
     24     -15.5933      2.00000
     25     -15.5721      2.00000
     26     -15.5635      2.00000
     27     -15.5111      2.00000
     28     -15.4998      2.00000
     29     -15.4609      2.00000
     30     -15.4594      2.00000
     31     -15.4271      2.00000
     32     -15.4149      2.00000
     33     -15.3972      2.00000
     34     -15.3827      2.00000
     35     -15.3533      2.00000
     36     -15.3434      2.00000
     37     -15.2903      2.00000
     38     -15.2819      2.00000
     39     -15.2047      2.00000
     40     -15.1958      2.00000
     41     -15.1911      2.00000
     42     -15.1809      2.00000
     43     -15.1509      2.00000
     44     -15.1375      2.00000
     45     -15.0959      2.00000
     46     -15.0915      2.00000
     47     -14.9328      2.00000
     48     -14.9256      2.00000
     49     -10.5131      2.00000
     50     -10.5079      2.00000
     51     -10.2527      2.00000
     52     -10.2473      2.00000
     53      -9.8716      2.00000
     54      -9.8617      2.00000
     55      -9.7272      2.00000
     56      -9.7256      2.00000
     57      -9.5083      2.00000
     58      -9.4978      2.00000
     59      -9.3670      2.00000
     60      -9.3549      2.00000
     61      -9.1658      2.00000
     62      -9.1641      2.00000
     63      -9.0423      2.00000
     64      -9.0275      2.00000
     65      -8.9647      2.00000
     66      -8.9394      2.00000
     67      -2.5779      2.00000
     68      -2.5627      2.00000
     69      -2.1729      2.00000
     70      -2.1681      2.00000
     71      -2.0617      2.00000
     72      -2.0581      2.00000
     73      -1.8272      2.00000
     74      -1.8210      2.00000
     75      -1.6763      2.00000
     76      -1.6661      2.00000
     77      -1.4755      2.00000
     78      -1.4638      2.00000
     79      -1.3444      2.00000
     80      -1.3404      2.00000
     81      -1.2135      2.00000
     82      -1.2100      2.00000
     83      -1.0244      2.00000
     84      -1.0162      2.00000
     85      -0.9609      2.00000
     86      -0.9551      2.00000
     87      -0.8615      2.00000
     88      -0.8537      2.00000
     89      -0.7545      2.00000
     90      -0.7541      2.00000
     91      -0.6009      2.00000
     92      -0.5921      2.00000
     93      -0.4822      2.00000
     94      -0.4735      2.00000
     95      -0.3121      2.00000
     96      -0.2999      2.00000
     97      -0.1952      2.00000
     98      -0.1865      2.00000
     99      -0.0903      2.00000
    100      -0.0850      2.00000
    101      -0.0384      2.00000
    102      -0.0303      2.00000
    103       0.0334      2.00000
    104       0.0345      2.00000
    105       0.1433      2.00000
    106       0.1597      2.00000
    107       0.2563      2.00000
    108       0.2636      2.00000
    109       0.3487      2.00000
    110       0.3577      2.00000
    111       0.4961      2.00000
    112       0.5005      2.00000
    113       0.5362      2.00000
    114       0.5521      2.00000
    115       0.7209      2.00000
    116       0.7270      2.00000
    117       0.8875      2.00000
    118       0.9004      2.00000
    119       1.1560      2.00000
    120       1.1763      2.00000
    121       2.4263      1.87831
    122       2.4267      1.87652
    123       2.5235      1.26491
    124       2.5250      1.25267
    125       2.5792      0.79871
    126       2.5815      0.77984
    127       2.6022      0.61454
    128       2.6029      0.60918
    129       2.6263      0.43875
    130       2.6275      0.43054
    131       2.6393      0.35361
    132       2.6416      0.33923
    133       2.6593      0.23777
    134       2.6604      0.23199
    135       2.6628      0.21962
    136       2.6640      0.21367
    137       2.6745      0.16329
    138       2.6752      0.16043
    139       2.6817      0.13194
    140       2.6829      0.12699
    141       2.6956      0.07906
    142       2.6973      0.07334
    143       2.7032      0.05411
    144       2.7035      0.05323
    145       2.7115      0.02977
    146       2.7120      0.02849
    147       2.7188      0.01111
    148       2.7198      0.00862
    149       2.7266     -0.00632
    150       2.7287     -0.01065
    151       2.7343     -0.02108
    152       2.7351     -0.02251


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.365 -18.248   0.042  -0.131   0.042  -0.027   0.079  -0.025
-18.248   9.384  -0.021   0.063  -0.020   0.016  -0.049   0.015
  0.042  -0.021  13.389   0.001   0.002  -6.382  -0.002  -0.001
 -0.131   0.063   0.001  13.383   0.001  -0.002  -6.365  -0.003
  0.042  -0.020   0.002   0.001  13.380  -0.001  -0.003  -6.368
 -0.027   0.016  -6.382  -0.002  -0.001  14.255   0.003   0.003
  0.079  -0.049  -0.002  -6.365  -0.003   0.003  14.239   0.002
 -0.025   0.015  -0.001  -0.003  -6.368   0.003   0.002  14.240
  0.002   0.000   0.016  -0.002   0.012  -0.007   0.000  -0.007
  0.002  -0.000  -0.040   0.013  -0.002   0.018  -0.007   0.000
 -0.000   0.000  -0.008  -0.050  -0.009   0.004   0.022   0.003
  0.000  -0.000  -0.002   0.013  -0.042   0.000  -0.006   0.018
 -0.004   0.001  -0.014  -0.001   0.012   0.008   0.000  -0.005
 -0.004  -0.000  -0.030   0.003  -0.024   0.015  -0.001   0.014
 -0.003   0.000   0.075  -0.025   0.003  -0.038   0.014  -0.001
  0.002  -0.001   0.015   0.095   0.016  -0.009  -0.047  -0.007
 -0.002   0.000   0.003  -0.025   0.079  -0.001   0.013  -0.039
  0.008  -0.002   0.028   0.002  -0.022  -0.016  -0.001   0.011
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.002  -0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.001   0.004   0.004  -0.000  -0.001
  0.002  -0.001  -0.001  -0.008  -0.003   0.002  -0.000   0.001
 -0.000   0.001   0.004   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.001   0.000   0.006   0.000  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.002  -0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.001   0.004   0.004  -0.000  -0.001
  0.002  -0.001  -0.001  -0.008  -0.003   0.002  -0.000   0.001
 -0.000   0.000   0.004   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.001   0.000   0.005   0.000  -0.001  -0.002
  0.003  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.983  -0.044   0.002  -0.009   0.003  -0.000  -0.006   0.001   0.008   0.003   0.012  -0.006   0.001   0.002   0.001   0.001
 -0.044   0.592  -0.000  -0.144   0.031   0.000   0.026  -0.005  -0.018  -0.018  -0.059   0.070  -0.035  -0.003  -0.006  -0.009
  0.002  -0.000   2.022  -0.003  -0.007  -0.009   0.002   0.004   0.014  -0.078   0.012  -0.034   0.020  -0.001  -0.006   0.002
 -0.009  -0.144  -0.003   2.005   0.003   0.002   0.003  -0.002  -0.033   0.005  -0.086  -0.007  -0.002  -0.004  -0.002  -0.006
  0.003   0.031  -0.007   0.003   2.020   0.004  -0.002  -0.007   0.001  -0.033  -0.033  -0.082   0.033  -0.001  -0.004  -0.002
 -0.000   0.000  -0.009   0.002   0.004   0.007  -0.000  -0.001  -0.005   0.019  -0.004   0.013  -0.005  -0.001   0.003  -0.001
 -0.006   0.026   0.002   0.003  -0.002  -0.000   0.004   0.001   0.012  -0.004   0.021   0.005   0.001   0.002  -0.001   0.003
  0.001  -0.005   0.004  -0.002  -0.007  -0.001   0.001   0.006  -0.001   0.013   0.012   0.021  -0.008  -0.000   0.002   0.002
  0.008  -0.018   0.014  -0.033   0.001  -0.005   0.012  -0.001   0.360  -0.030   0.108   0.046   0.024   0.052  -0.005   0.019
  0.003  -0.018  -0.078   0.005  -0.033   0.019  -0.004   0.013  -0.030   0.336  -0.026   0.113   0.052  -0.005   0.050  -0.004
  0.012  -0.059   0.012  -0.086  -0.033  -0.004   0.021   0.012   0.108  -0.026   0.351   0.028   0.043   0.020  -0.004   0.047
 -0.006   0.070  -0.034  -0.007  -0.082   0.013   0.005   0.021   0.046   0.113   0.028   0.338   0.068   0.005   0.019   0.005
  0.001  -0.035   0.020  -0.002   0.033  -0.005   0.001  -0.008   0.024   0.052   0.043   0.068   0.475   0.004   0.010   0.005
  0.002  -0.003  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.052  -0.005   0.020   0.005   0.004   0.008  -0.001   0.003
  0.001  -0.006  -0.006  -0.002  -0.004   0.003  -0.001   0.002  -0.005   0.050  -0.004   0.019   0.010  -0.001   0.008  -0.001
  0.001  -0.009   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.004   0.047   0.005   0.005   0.003  -0.001   0.007
 -0.000   0.010  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.005   0.019   0.005   0.049   0.012   0.001   0.003   0.001
 -0.002  -0.005   0.004   0.000   0.003  -0.001   0.000  -0.001   0.004   0.010   0.005   0.012   0.066   0.001   0.002   0.001
 -0.013   0.046  -0.023   0.026  -0.068   0.013  -0.015   0.007  -0.133  -0.000  -0.153  -0.146  -0.276  -0.020  -0.002  -0.022
  0.034  -0.429  -0.000  -0.010  -0.000   0.015  -0.034  -0.007  -0.329   0.064  -0.157  -0.040   0.043  -0.052   0.014  -0.023
 -0.007   0.159  -0.149  -0.027   0.076   0.022   0.011  -0.040   0.011  -0.352   0.023  -0.242  -0.240   0.003  -0.060   0.004
 -0.000   0.100   0.023  -0.152  -0.026  -0.008   0.018   0.003   0.166  -0.015  -0.114  -0.026  -0.020   0.025  -0.005  -0.017
  0.020  -0.249   0.080   0.061  -0.128  -0.041  -0.015   0.012  -0.056  -0.253  -0.030  -0.387  -0.271  -0.008  -0.041  -0.004
  0.002  -0.018   0.055  -0.001   0.080  -0.027  -0.000  -0.029   0.035  -0.227  -0.016  -0.237  -0.230   0.005  -0.039  -0.002
 -0.017  -0.005   0.127   0.036  -0.003  -0.032  -0.019  -0.001  -0.153   0.185  -0.136   0.021   0.430  -0.027   0.032  -0.020
  0.013  -0.032   0.041  -0.031   0.077  -0.020   0.016  -0.010   0.188   0.015   0.156   0.171   0.297   0.025   0.003   0.024
 -0.038   0.467   0.002   0.001  -0.009  -0.016   0.038   0.010   0.361  -0.084   0.179   0.049  -0.040   0.058  -0.016   0.026
  0.008  -0.169   0.179   0.034  -0.092  -0.031  -0.014   0.045   0.019   0.416  -0.052   0.281   0.250  -0.001   0.069  -0.007
  0.000  -0.086  -0.024   0.168   0.033   0.009  -0.022  -0.006  -0.200   0.024   0.155   0.014   0.013  -0.029   0.006   0.023
 -0.022   0.280  -0.092  -0.066   0.144   0.045   0.015  -0.016   0.089   0.276  -0.019   0.455   0.299   0.011   0.045   0.001
 -0.003   0.031  -0.065   0.003  -0.095   0.030  -0.001   0.034  -0.024   0.276   0.011   0.280   0.238  -0.005   0.045   0.001
  0.018   0.009  -0.146  -0.041  -0.001   0.037   0.020   0.003   0.201  -0.203   0.126  -0.001  -0.530   0.032  -0.035   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0445: real time      0.0445
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7750: real time      0.7796
    STRESS:  cpu time      1.0913: real time      1.0999
    FORCOR:  cpu time      0.0205: real time      0.0205
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5099.04665  4871.79525-14852.68456     0.55855    -2.59052   232.51331
  Hartree  9903.57632  9723.62579 -7712.09262    -0.25314    -1.07658   115.57467
  E(xc)   -1030.75533 -1031.44078 -1034.50684    -0.00308    -0.01393     0.72297
  Local  -19960.90555-19543.31364 17625.25638    -0.31106     3.63630  -349.23760
  n-local  2083.20209  2086.23258  2095.72495    -0.05163     0.11716    -3.11471
  augment  -546.69308  -543.38599  -542.30979     0.01935     0.04904    -0.43553
  Kinetic  3930.90559  3909.22852  3905.06381     0.40708    -0.17803     4.57733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.91267   -13.54764    -1.83802     0.36608    -0.05656     0.60044
  in kB     -10.10489   -17.30104    -2.34725     0.46750    -0.07223     0.76679
  external pressure =       -9.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.568E+02 -.816E+02 0.637E+03   0.547E+02 0.799E+02 -.631E+03   0.188E+01 0.244E+01 -.598E+01   -.482E-02 -.144E-01 0.969E-02
   -.103E+03 -.112E+03 -.619E+03   0.985E+02 0.112E+03 0.614E+03   0.452E+01 -.287E+00 0.533E+01   -.206E-02 0.170E-01 -.166E-01
   0.952E+02 -.671E+02 -.898E+01   -.922E+02 0.691E+02 0.654E+01   -.309E+01 -.201E+01 0.253E+01   0.301E-03 0.432E-02 -.256E-01
   -.546E+02 0.788E+02 0.636E+03   0.524E+02 -.771E+02 -.629E+03   0.190E+01 -.235E+01 -.595E+01   -.110E-02 0.451E-02 0.648E-02
   -.101E+03 0.103E+03 -.622E+03   0.968E+02 -.103E+03 0.617E+03   0.445E+01 0.722E+00 0.533E+01   -.488E-02 -.104E-01 0.497E-03
   0.935E+02 0.651E+02 -.100E+02   -.904E+02 -.672E+02 0.764E+01   -.313E+01 0.202E+01 0.236E+01   0.283E-02 0.856E-02 -.106E-01
   0.157E+02 -.197E+02 0.679E+03   -.150E+02 0.187E+02 -.672E+03   -.713E+00 0.524E+00 -.626E+01   -.524E-02 0.435E-02 -.189E-01
   0.266E+02 0.212E+02 -.583E+03   -.251E+02 -.215E+02 0.577E+03   -.156E+01 0.448E+00 0.606E+01   -.233E-02 0.353E-02 -.354E-01
   0.238E+02 0.141E+02 -.420E+02   -.237E+02 -.133E+02 0.396E+02   -.185E+00 -.814E+00 0.255E+01   -.354E-02 -.230E-01 0.207E-02
   0.184E+02 0.255E+02 0.678E+03   -.176E+02 -.245E+02 -.671E+03   -.807E+00 -.625E+00 -.622E+01   -.267E-02 0.340E-01 -.537E-02
   0.286E+02 -.160E+02 -.583E+03   -.271E+02 0.163E+02 0.577E+03   -.160E+01 -.369E+00 0.620E+01   -.345E-03 0.617E-02 -.251E-01
   0.154E+02 -.132E+02 -.475E+02   -.155E+02 0.125E+02 0.451E+02   0.159E+00 0.745E+00 0.248E+01   -.292E-02 -.167E-01 0.186E-02
   0.410E+01 -.518E+02 0.367E+03   -.368E+01 0.524E+02 -.366E+03   0.152E+00 -.894E+00 -.633E+00   -.946E-02 -.208E-02 0.152E-01
   0.821E+01 -.759E+02 -.354E+03   -.819E+01 0.755E+02 0.353E+03   -.278E-01 0.329E+00 0.318E+00   -.106E-01 0.762E-02 -.165E-01
   0.404E+01 -.113E+02 0.155E+02   -.429E+01 0.110E+02 -.151E+02   0.334E+00 0.275E+00 -.241E+00   -.130E-01 0.100E-01 -.378E-01
   0.818E+01 0.515E+02 0.364E+03   -.767E+01 -.521E+02 -.364E+03   -.225E-01 0.926E+00 -.490E+00   0.269E-02 -.283E-01 0.160E-01
   0.955E+01 0.774E+02 -.351E+03   -.947E+01 -.769E+02 0.351E+03   -.143E+00 -.393E+00 0.296E+00   0.419E-02 -.192E-01 -.140E-01
   0.382E+01 0.135E+02 0.133E+02   -.403E+01 -.132E+02 -.129E+02   0.254E+00 -.264E+00 -.403E+00   0.997E-02 0.418E-02 -.374E-01
   0.491E+02 0.371E+02 0.363E+03   -.501E+02 -.365E+02 -.363E+03   0.155E+01 -.410E-01 -.390E+00   -.138E-01 -.237E-02 0.532E-02
   0.929E+02 0.623E+02 -.371E+03   -.925E+02 -.625E+02 0.371E+03   -.316E+00 0.394E+00 0.510E+00   -.666E-02 -.208E-02 -.297E-02
   -.249E+02 0.332E+02 0.684E+01   0.252E+02 -.335E+02 -.700E+01   -.356E+00 0.362E+00 0.108E+00   -.992E-02 0.261E-01 -.198E-02
   0.501E+02 -.386E+02 0.364E+03   -.511E+02 0.381E+02 -.364E+03   0.158E+01 0.122E+00 -.521E+00   -.889E-02 -.424E-02 0.181E-01
   0.964E+02 -.640E+02 -.371E+03   -.959E+02 0.643E+02 0.371E+03   -.523E+00 -.633E+00 0.389E+00   -.170E-01 0.642E-02 -.163E-01
   -.247E+02 -.321E+02 0.118E+02   0.250E+02 0.324E+02 -.119E+02   -.261E+00 -.381E+00 0.442E-01   -.122E-01 -.424E-02 -.317E-01
   -.557E+02 -.487E+02 -.492E+02   0.551E+02 0.479E+02 0.492E+02   0.495E+00 0.888E+00 -.665E-01   0.208E-01 0.259E-02 -.660E-02
   -.195E+02 -.401E+02 0.312E+03   0.205E+02 0.410E+02 -.312E+03   -.173E+01 -.152E+01 -.152E+01   0.720E-02 -.124E-01 0.396E-02
   -.680E+02 -.720E+02 -.352E+03   0.674E+02 0.712E+02 0.352E+03   0.660E+00 0.787E+00 0.902E-01   0.220E-01 0.451E-02 0.469E-02
   -.533E+02 0.416E+02 -.473E+02   0.528E+02 -.408E+02 0.472E+02   0.489E+00 -.721E+00 0.884E-01   0.150E-01 -.205E-01 0.686E-02
   -.198E+02 0.412E+02 0.312E+03   0.208E+02 -.421E+02 -.311E+03   -.173E+01 0.153E+01 -.153E+01   0.974E-02 0.323E-01 -.236E-02
   -.648E+02 0.791E+02 -.351E+03   0.643E+02 -.780E+02 0.351E+03   0.569E+00 -.108E+01 0.195E+00   -.941E-02 -.599E-02 0.471E-02
 -----------------------------------------------------------------------------------------------
   -.276E+01 -.135E+00 -.446E+01   -.284E-13 -.426E-13 -.171E-12   0.280E+01 0.122E+00 0.469E+01   -.461E-01 0.102E-01 -.210E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.278301      0.664868      0.363999
      1.69204      4.39514      4.37204         0.035326     -0.014554      0.075169
      5.58517      3.25395      2.27142        -0.053743      0.024314      0.068303
      5.59290     10.85131      0.43811        -0.299700     -0.689627      0.375882
      5.40727     10.89534      4.38654         0.006276      0.106134     -0.074584
      1.86654     12.08888      2.27902        -0.030676     -0.092297     -0.039102
      0.94817      0.63679      0.43811        -0.015935     -0.436794      0.653791
      0.71669      0.53378      4.19861        -0.083866      0.152340     -0.024137
      6.45129      7.10815      2.27865        -0.075621     -0.006071      0.090387
      4.66562     14.69641      0.43811        -0.040364      0.393879      0.665581
      4.44060     14.81408      4.18792        -0.058112     -0.115768      0.032760
      2.71178      8.23323      2.29591         0.087691      0.015014      0.070002
      1.06958      7.21918      0.43811         0.567673     -0.339411      0.005933
      1.07315      7.02043      4.18260        -0.020024     -0.061119     -0.084150
      6.18060      0.48000      2.29362         0.071245     -0.026579      0.107774
      4.78703      8.11402      0.43811         0.494518      0.345946      0.057809
      4.80354      8.28135      4.17906        -0.064543      0.091768     -0.052670
      2.46226     14.86230      2.31007         0.053411      0.014378      0.026265
      2.71433     10.43072      0.43811         0.527411      0.475035     -0.007503
      2.77135     11.21728      4.67147         0.094993      0.159486      0.059327
      4.70740     12.61277      2.32168        -0.045211      0.075703     -0.058116
      6.43178      4.90248      0.43811         0.534851     -0.428817     -0.069637
      6.50765      4.08545      4.69215         0.010169     -0.255647     -0.001162
      0.97272      2.71509      2.30892         0.035644     -0.068068     -0.073922
      3.55615      5.29052      2.46726        -0.027167      0.019667     -0.069785
      3.75909      2.19525      0.43811        -0.777255     -0.657366     -0.984998
      2.91235      1.71476      5.26832         0.081748     -0.039793     -0.105322
      7.28209     10.01529      2.45153        -0.042319      0.059616      0.007083
      0.04164     13.13795      0.43811        -0.766272      0.660989     -0.982946
     -0.78856     13.63918      5.23286         0.078155     -0.027225     -0.032031
 -----------------------------------------------------------------------------------
    total drift:                               -0.001649     -0.002488      0.015000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.14711188 eV

  energy  without entropy=     -189.67356274  energy(sigma->0) =     -189.98926217
 
 d Force = 0.3455357E-01[ 0.321E-01, 0.370E-01]  d Energy = 0.3441374E-01 0.140E-03
 d Force = 0.6931556E+02[ 0.686E+02, 0.700E+02]  d Ewald  = 0.6930767E+02 0.789E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0249: real time      0.0249


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.91267      0.36608      0.60044
      0.36608    -13.54764     -0.05656
      0.60044     -0.05656     -1.83802
  FORCES: max atom, RMS     0.255852    0.105014
  FORCE total and by dimension    0.575184    0.255647
  Stress total and by dimension   15.827905   13.547637


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0345
    FEWALD:  cpu time      0.0005: real time      0.0006
    ORTHCH:  cpu time      0.1958: real time      0.1958
     LOOP+:  cpu time     89.7647: real time     90.3064


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0565: real time      2.1011
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.1279: real time      2.1732

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.1179607E+01  (-0.1761103E+02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.4017002 magnetization 

 Broyden mixing:
  rms(total) = 0.19418E+01    rms(broyden)= 0.19418E+01
  rms(prec ) = 0.19547E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11781.96778209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.60530333
  PAW double counting   =     19627.69108243   -19295.55101698
  entropy T*S    EENTRO =        -0.49351290
  eigenvalues    EBANDS =     -2264.01671690
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.96751160 eV

  energy without entropy =     -188.47399870  energy(sigma->0) =     -188.80300730


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8211: real time      2.8250
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8910: real time      2.9066

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4862433E+01  (-0.3217469E+01)
 number of electron     252.0000006 magnetization 
 augmentation part      -26.6019373 magnetization 

 Broyden mixing:
  rms(total) = 0.37955E+01    rms(broyden)= 0.37953E+01
  rms(prec ) = 0.52910E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2418
  0.2418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11782.52055329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.56987381
  PAW double counting   =     19881.62381048   -19549.48295826
  entropy T*S    EENTRO =        -0.32381749
  eigenvalues    EBANDS =     -2268.46143098
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.82994422 eV

  energy without entropy =     -193.50612673  energy(sigma->0) =     -193.72200506


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0321
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.9958: real time      2.9971
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0442
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0657: real time      3.0792

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.5479589E+01  (-0.2239003E+02)
 number of electron     252.0000009 magnetization 
 augmentation part      -26.2889433 magnetization 

 Broyden mixing:
  rms(total) = 0.33486E+01    rms(broyden)= 0.33482E+01
  rms(prec ) = 0.45839E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2712
  0.4496  0.0928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11780.04949233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.64950742
  PAW double counting   =     19877.89068840   -19546.30844084
  entropy T*S    EENTRO =        -0.33316933
  eigenvalues    EBANDS =     -2275.92375799
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -199.30953316 eV

  energy without entropy =     -198.97636383  energy(sigma->0) =     -199.19847672


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8842: real time      2.8859
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9548: real time      2.9668

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.3222918E+01  (-0.1805471E+02)
 number of electron     251.9999986 magnetization 
 augmentation part      -25.5091185 magnetization 

 Broyden mixing:
  rms(total) = 0.40732E+01    rms(broyden)= 0.40724E+01
  rms(prec ) = 0.54169E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2700
  0.6104  0.0997  0.0997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11783.55648975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.76882621
  PAW double counting   =     19871.15949115   -19540.48639661
  entropy T*S    EENTRO =        -0.04514862
  eigenvalues    EBANDS =     -2275.13786548
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -202.53245158 eV

  energy without entropy =     -202.48730296  energy(sigma->0) =     -202.51740204


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8922: real time      2.8939
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9621: real time      2.9754

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.9409027E+00  (-0.1530146E+02)
 number of electron     251.9999988 magnetization 
 augmentation part      -25.4114231 magnetization 

 Broyden mixing:
  rms(total) = 0.59204E+01    rms(broyden)= 0.59200E+01
  rms(prec ) = 0.79619E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2272
  0.6525  0.0951  0.0951  0.0661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11793.45453508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91385177
  PAW double counting   =     19869.15356205   -19539.78112218
  entropy T*S    EENTRO =        -0.08876683
  eigenvalues    EBANDS =     -2264.98147553
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -203.47335429 eV

  energy without entropy =     -203.38458746  energy(sigma->0) =     -203.44376535


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0308
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8631: real time      2.8648
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9339: real time      2.9466

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.1300366E+01  (-0.1267800E+02)
 number of electron     251.9999989 magnetization 
 augmentation part      -26.3268500 magnetization 

 Broyden mixing:
  rms(total) = 0.42373E+01    rms(broyden)= 0.42369E+01
  rms(prec ) = 0.55924E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2117
  0.6994  0.1100  0.1100  0.0936  0.0454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11794.44340475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.96305846
  PAW double counting   =     19868.08394819   -19539.16100012
  entropy T*S    EENTRO =        -0.33302414
  eigenvalues    EBANDS =     -2262.04769740
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -202.17298824 eV

  energy without entropy =     -201.83996409  energy(sigma->0) =     -202.06198019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8154: real time      2.8173
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8858: real time      2.8988

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.3843476E+01  (-0.4726562E+01)
 number of electron     252.0000001 magnetization 
 augmentation part      -26.9748780 magnetization 

 Broyden mixing:
  rms(total) = 0.52734E+01    rms(broyden)= 0.52731E+01
  rms(prec ) = 0.71411E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1838
  0.7041  0.1057  0.1057  0.0937  0.0553  0.0383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11799.38362094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01336608
  PAW double counting   =     19863.86485159   -19535.33864966
  entropy T*S    EENTRO =        -0.13179594
  eigenvalues    EBANDS =     -2253.11879441
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -198.32951176 eV

  energy without entropy =     -198.19771582  energy(sigma->0) =     -198.28557978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.7613: real time      2.7943
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8307: real time      2.8752

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.1538423E+01  (-0.3603909E+01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.2872487 magnetization 

 Broyden mixing:
  rms(total) = 0.52709E+01    rms(broyden)= 0.52708E+01
  rms(prec ) = 0.70491E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1592
  0.7012  0.1075  0.1075  0.0909  0.0476  0.0476  0.0124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11801.35070642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02590988
  PAW double counting   =     19862.23486739   -19533.90446149
  entropy T*S    EENTRO =         0.01336499
  eigenvalues    EBANDS =     -2249.57519427
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.79108840 eV

  energy without entropy =     -196.80445339  energy(sigma->0) =     -196.79554340


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0331
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6984: real time      2.7001
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.7695: real time      2.7827

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.2040745E+01  (-0.8269601E+00)
 number of electron     252.0000007 magnetization 
 augmentation part      -29.5570719 magnetization 

 Broyden mixing:
  rms(total) = 0.25707E+01    rms(broyden)= 0.25704E+01
  rms(prec ) = 0.34042E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1499
  0.6942  0.1011  0.1011  0.0995  0.0995  0.0551  0.0293  0.0190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11800.66806586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01802115
  PAW double counting   =     19861.17841540   -19532.60091839
  entropy T*S    EENTRO =        -0.16777800
  eigenvalues    EBANDS =     -2248.27514908
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.75034327 eV

  energy without entropy =     -194.58256527  energy(sigma->0) =     -194.69441727


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0329
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9036: real time      2.9045
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9748: real time      2.9869

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.1177180E+01  (-0.1672587E+01)
 number of electron     251.9999999 magnetization 
 augmentation part      -29.3989019 magnetization 

 Broyden mixing:
  rms(total) = 0.21887E+01    rms(broyden)= 0.21884E+01
  rms(prec ) = 0.29483E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1540
  0.6920  0.1580  0.1580  0.0974  0.0974  0.0778  0.0552  0.0333  0.0165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11800.51744305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98742017
  PAW double counting   =     19854.13405944   -19525.36832759
  entropy T*S    EENTRO =        -0.22004380
  eigenvalues    EBANDS =     -2247.35396031
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.57316362 eV

  energy without entropy =     -193.35311983  energy(sigma->0) =     -193.49981569


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0319: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8036: real time      2.8041
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8852: real time      2.8866

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.7575638E+00  (-0.1103580E+01)
 number of electron     251.9999998 magnetization 
 augmentation part      -29.3424929 magnetization 

 Broyden mixing:
  rms(total) = 0.27985E+01    rms(broyden)= 0.27984E+01
  rms(prec ) = 0.37525E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1734
  0.6793  0.2778  0.2778  0.1210  0.0985  0.0985  0.0769  0.0550  0.0329  0.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11795.95160918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.92307934
  PAW double counting   =     19841.64039303   -19512.49229823
  entropy T*S    EENTRO =        -0.12491727
  eigenvalues    EBANDS =     -2251.57537901
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.81559980 eV

  energy without entropy =     -192.69068253  energy(sigma->0) =     -192.77396071


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8238: real time      2.8274
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8941: real time      2.9073

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.7223338E+00  (-0.4951023E+00)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.6358987 magnetization 

 Broyden mixing:
  rms(total) = 0.22707E+01    rms(broyden)= 0.22704E+01
  rms(prec ) = 0.29471E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1781
  0.6532  0.3290  0.3290  0.1348  0.1348  0.0976  0.0976  0.0791  0.0549  0.0328
  0.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11785.90931467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.78385555
  PAW double counting   =     19816.44257577   -19486.38508162
  entropy T*S    EENTRO =        -0.21123206
  eigenvalues    EBANDS =     -2261.57920046
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.09326597 eV

  energy without entropy =     -191.88203391  energy(sigma->0) =     -192.02285528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0294
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8467: real time      2.8478
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0450
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9192: real time      2.9285

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.7793014E-01  (-0.7462536E+00)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3790533 magnetization 

 Broyden mixing:
  rms(total) = 0.21818E+01    rms(broyden)= 0.21815E+01
  rms(prec ) = 0.28293E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1983
  0.6237  0.4546  0.4546  0.1782  0.1782  0.0976  0.0976  0.1121  0.0785  0.0548
  0.0328  0.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11782.02839233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.73831522
  PAW double counting   =     19804.84070141   -19474.63559866
  entropy T*S    EENTRO =        -0.25962897
  eigenvalues    EBANDS =     -2265.43586401
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.01533583 eV

  energy without entropy =     -191.75570686  energy(sigma->0) =     -191.92879284


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0300: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9664: real time      2.9666
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0460: real time      3.0466

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.5089062E+00  (-0.7001842E+00)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.1894301 magnetization 

 Broyden mixing:
  rms(total) = 0.16880E+01    rms(broyden)= 0.16878E+01
  rms(prec ) = 0.22148E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1967
  0.6072  0.4837  0.4837  0.1965  0.1965  0.0978  0.0978  0.1065  0.1065  0.0771
  0.0549  0.0328  0.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11779.09455426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.70191790
  PAW double counting   =     19787.63720363   -19456.94982619
  entropy T*S    EENTRO =        -0.24373315
  eigenvalues    EBANDS =     -2268.32256903
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.50642960 eV

  energy without entropy =     -191.26269644  energy(sigma->0) =     -191.42518521


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0293
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1801: real time      3.2020
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0449
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2513: real time      3.2824

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.1274648E+00  (-0.9011829E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.3878796 magnetization 

 Broyden mixing:
  rms(total) = 0.15112E+01    rms(broyden)= 0.15109E+01
  rms(prec ) = 0.20267E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2034
  0.5374  0.5374  0.5570  0.2495  0.2495  0.1452  0.1452  0.0979  0.0979  0.0781
  0.0548  0.0328  0.0168  0.0477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11779.20423426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.69555880
  PAW double counting   =     19784.07607780   -19453.38378247
  entropy T*S    EENTRO =        -0.25771437
  eigenvalues    EBANDS =     -2268.07000180
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.37896478 eV

  energy without entropy =     -191.12125041  energy(sigma->0) =     -191.29305999


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0296: real time      3.0751
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0989: real time      3.1562

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.5513871E+00  (-0.4428996E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.3699648 magnetization 

 Broyden mixing:
  rms(total) = 0.11106E+01    rms(broyden)= 0.11103E+01
  rms(prec ) = 0.14741E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2079
  0.6122  0.6122  0.4734  0.2943  0.2943  0.1602  0.1602  0.0978  0.0978  0.0811
  0.0811  0.0168  0.0328  0.0548  0.0501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11779.04930731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.69620386
  PAW double counting   =     19777.68450111   -19446.74625231
  entropy T*S    EENTRO =        -0.35184970
  eigenvalues    EBANDS =     -2267.82600485
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.82757768 eV

  energy without entropy =     -190.47572798  energy(sigma->0) =     -190.71029444


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0306: real time      0.0310
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0949: real time      3.1017
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1758: real time      3.1830

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.2769329E+00  (-0.3083217E+00)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.3838454 magnetization 

 Broyden mixing:
  rms(total) = 0.14981E+01    rms(broyden)= 0.14980E+01
  rms(prec ) = 0.20351E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2237
  0.6975  0.6975  0.4011  0.4011  0.3640  0.2086  0.2086  0.0978  0.0978  0.1235
  0.0784  0.0168  0.0328  0.0548  0.0496  0.0496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11779.23958303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.68800298
  PAW double counting   =     19770.07987654   -19438.96324474
  entropy T*S    EENTRO =        -0.37769718
  eigenvalues    EBANDS =     -2267.50313087
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.55064478 eV

  energy without entropy =     -190.17294761  energy(sigma->0) =     -190.42474573


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0319
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9120: real time      2.9159
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9817: real time      2.9979

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.2703596E+00  (-0.1670231E+00)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.5089942 magnetization 

 Broyden mixing:
  rms(total) = 0.85385E+00    rms(broyden)= 0.85370E+00
  rms(prec ) = 0.11467E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2255
  0.7224  0.7224  0.3824  0.3824  0.4042  0.2032  0.2032  0.2098  0.0978  0.0978
  0.1251  0.0784  0.0168  0.0328  0.0548  0.0501  0.0501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.86762971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.68052000
  PAW double counting   =     19761.78207368   -19430.52775275
  entropy T*S    EENTRO =        -0.36666930
  eigenvalues    EBANDS =     -2267.74595861
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.28028517 eV

  energy without entropy =     -189.91361587  energy(sigma->0) =     -190.15806207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0327
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9493: real time      2.9512
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0213: real time      3.0354

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.2890875E-01  (-0.6712400E-01)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5664083 magnetization 

 Broyden mixing:
  rms(total) = 0.63376E+00    rms(broyden)= 0.63372E+00
  rms(prec ) = 0.83719E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2269
  0.7475  0.7475  0.3790  0.3790  0.3713  0.2330  0.2330  0.1978  0.1978  0.0978
  0.0978  0.1203  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.67356997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67073407
  PAW double counting   =     19758.85141110   -19427.52667321
  entropy T*S    EENTRO =        -0.44144986
  eigenvalues    EBANDS =     -2267.89696007
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25137642 eV

  energy without entropy =     -189.80992657  energy(sigma->0) =     -190.10422647


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0573: real time      3.0865
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.1271: real time      3.1664

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.3283227E-02  (-0.2390801E-01)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5629026 magnetization 

 Broyden mixing:
  rms(total) = 0.61785E+00    rms(broyden)= 0.61781E+00
  rms(prec ) = 0.81405E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2427
  0.8216  0.8216  0.4134  0.4134  0.4051  0.4051  0.2540  0.2067  0.2067  0.0978
  0.0978  0.1229  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.59570726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66763457
  PAW double counting   =     19757.06884678   -19425.70974854
  entropy T*S    EENTRO =        -0.45097384
  eigenvalues    EBANDS =     -2267.99984289
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25465965 eV

  energy without entropy =     -189.80368581  energy(sigma->0) =     -190.10433504


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9455: real time      2.9980
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0163: real time      3.0802

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.5430566E-02  (-0.4121415E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.6196610 magnetization 

 Broyden mixing:
  rms(total) = 0.70645E+00    rms(broyden)= 0.70640E+00
  rms(prec ) = 0.91497E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2534
  0.8911  0.8911  0.4741  0.4741  0.3844  0.3844  0.3321  0.2042  0.2042  0.1677
  0.0978  0.0978  0.1230  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499  0.0592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.42441140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66573976
  PAW double counting   =     19751.02701672   -19419.61899157
  entropy T*S    EENTRO =        -0.42159822
  eigenvalues    EBANDS =     -2268.25297701
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26009022 eV

  energy without entropy =     -189.83849200  energy(sigma->0) =     -190.11955748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7350: real time      2.7358
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0457: real time      0.0457
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8067: real time      2.8191

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.3331444E-01  (-0.3366102E-01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.5163387 magnetization 

 Broyden mixing:
  rms(total) = 0.50475E+00    rms(broyden)= 0.50469E+00
  rms(prec ) = 0.67216E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2743
  0.9873  0.9873  0.5398  0.5398  0.4242  0.4242  0.3040  0.3040  0.2009  0.2009
  0.1873  0.0978  0.0978  0.1232  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499
  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11777.61772281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.64518213
  PAW double counting   =     19741.10854211   -19409.50635054
  entropy T*S    EENTRO =        -0.45185540
  eigenvalues    EBANDS =     -2269.16970279
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22677578 eV

  energy without entropy =     -189.77492038  energy(sigma->0) =     -190.07615732


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9729: real time      2.9740
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0435: real time      3.0543

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.2028781E-01  (-0.1718821E-01)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.4701494 magnetization 

 Broyden mixing:
  rms(total) = 0.32777E+00    rms(broyden)= 0.32773E+00
  rms(prec ) = 0.40753E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3191
  1.2574  1.2574  0.6507  0.6507  0.4536  0.4536  0.3884  0.3323  0.3323  0.2012
  0.2012  0.1811  0.0978  0.0978  0.1233  0.0785  0.0168  0.0328  0.0548  0.0499
  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11777.46915159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.63568365
  PAW double counting   =     19728.24886287   -19396.53439792
  entropy T*S    EENTRO =        -0.48665948
  eigenvalues    EBANDS =     -2269.36595702
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20648797 eV

  energy without entropy =     -189.71982850  energy(sigma->0) =     -190.04426815


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8482: real time      2.8500
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9204: real time      2.9333

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.2119528E-02  (-0.1186386E-01)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.4360184 magnetization 

 Broyden mixing:
  rms(total) = 0.29960E+00    rms(broyden)= 0.29956E+00
  rms(prec ) = 0.36493E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3515
  1.4659  1.4659  0.7010  0.7010  0.4823  0.4823  0.4495  0.4495  0.3209  0.3209
  0.2013  0.2013  0.1807  0.0978  0.0978  0.1233  0.0785  0.0168  0.0328  0.0548
  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11777.39160748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.62755270
  PAW double counting   =     19707.92387504   -19376.05706529
  entropy T*S    EENTRO =        -0.48932174
  eigenvalues    EBANDS =     -2269.58717224
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20860750 eV

  energy without entropy =     -189.71928577  energy(sigma->0) =     -190.04550026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0301
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.9531: real time      2.9546
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0228: real time      3.0346

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3486407E-02  (-0.8792343E-02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5354939 magnetization 

 Broyden mixing:
  rms(total) = 0.23244E+00    rms(broyden)= 0.23241E+00
  rms(prec ) = 0.27415E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4032
  1.8576  1.8576  0.7903  0.7903  0.5117  0.5117  0.5180  0.5180  0.4274  0.3246
  0.3246  0.2013  0.2013  0.1805  0.0978  0.0978  0.1233  0.0785  0.0168  0.0328
  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11777.89628772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.64191631
  PAW double counting   =     19695.97675619   -19364.15827068
  entropy T*S    EENTRO =        -0.46468535
  eigenvalues    EBANDS =     -2269.06968137
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20512109 eV

  energy without entropy =     -189.74043574  energy(sigma->0) =     -190.05022598


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0543
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6931: real time      2.6942
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0436
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7635: real time      2.7985

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.1052139E-01  (-0.9402993E-02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5657107 magnetization 

 Broyden mixing:
  rms(total) = 0.29740E+00    rms(broyden)= 0.29738E+00
  rms(prec ) = 0.37567E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4459
  2.1682  2.1682  0.8990  0.8990  0.6332  0.6332  0.4688  0.4688  0.4566  0.4566
  0.3259  0.3259  0.2013  0.2013  0.1806  0.0978  0.0978  0.1233  0.0785  0.0168
  0.0328  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.22514895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.65171403
  PAW double counting   =     19671.34222190   -19339.48724599
  entropy T*S    EENTRO =        -0.45786800
  eigenvalues    EBANDS =     -2268.80444700
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21564248 eV

  energy without entropy =     -189.75777449  energy(sigma->0) =     -190.06301982


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0331
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7406: real time      2.7420
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8131: real time      2.8264

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.4205564E-01  (-0.2768013E-01)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3741746 magnetization 

 Broyden mixing:
  rms(total) = 0.67896E+00    rms(broyden)= 0.67889E+00
  rms(prec ) = 0.92764E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4560
  2.1736  2.1736  1.0071  1.0071  0.7126  0.7126  0.4879  0.4879  0.4593  0.4593
  0.3140  0.3140  0.3033  0.2013  0.2013  0.1807  0.0978  0.0978  0.1233  0.0785
  0.0168  0.0328  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11777.93562077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.64640492
  PAW double counting   =     19639.08036745   -19307.04375042
  entropy T*S    EENTRO =        -0.47609478
  eigenvalues    EBANDS =     -2269.29413604
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25769812 eV

  energy without entropy =     -189.78160334  energy(sigma->0) =     -190.09899986


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0309
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8857: real time      2.8881
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9558: real time      2.9695

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.3177337E-01  (-0.3003853E-01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.4999358 magnetization 

 Broyden mixing:
  rms(total) = 0.39022E+00    rms(broyden)= 0.39010E+00
  rms(prec ) = 0.52809E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4674
  2.3535  2.3535  1.0295  1.0295  0.7098  0.7098  0.4906  0.4906  0.4264  0.4264
  0.3746  0.3746  0.3039  0.3039  0.2013  0.2013  0.1806  0.0978  0.0978  0.1233
  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.61414876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66470801
  PAW double counting   =     19627.51685362   -19295.59355738
  entropy T*S    EENTRO =        -0.46751639
  eigenvalues    EBANDS =     -2268.49739538
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22592476 eV

  energy without entropy =     -189.75840837  energy(sigma->0) =     -190.07008596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8822: real time      2.8848
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0432: real time      0.0433
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9525: real time      2.9666

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.5958116E-02  (-0.7695043E-02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5342741 magnetization 

 Broyden mixing:
  rms(total) = 0.30817E+00    rms(broyden)= 0.30813E+00
  rms(prec ) = 0.41041E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4794
  2.3076  2.3076  1.2097  1.2097  0.7359  0.7359  0.5064  0.5064  0.4449  0.4449
  0.4282  0.4282  0.3153  0.3153  0.2820  0.2013  0.2013  0.1806  0.0978  0.0978
  0.1233  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.74143493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67112328
  PAW double counting   =     19616.84625131   -19284.92290747
  entropy T*S    EENTRO =        -0.47018834
  eigenvalues    EBANDS =     -2268.36794201
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21996664 eV

  energy without entropy =     -189.74977830  energy(sigma->0) =     -190.06323719


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0307: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7466: real time      2.7467
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8287: real time      2.8293

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.2418119E-02  (-0.3004710E-02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5209414 magnetization 

 Broyden mixing:
  rms(total) = 0.29611E+00    rms(broyden)= 0.29610E+00
  rms(prec ) = 0.39582E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5050
  3.3708  1.4805  1.4085  1.4085  0.7693  0.7693  0.5399  0.5399  0.4977  0.4977
  0.4379  0.4379  0.3107  0.3107  0.3250  0.2958  0.2013  0.2013  0.1806  0.0978
  0.0978  0.1233  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.62509802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67147665
  PAW double counting   =     19605.63181943   -19273.68879216
  entropy T*S    EENTRO =        -0.47785094
  eigenvalues    EBANDS =     -2268.49423500
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21754852 eV

  energy without entropy =     -189.73969758  energy(sigma->0) =     -190.05826487


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0312
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9256: real time      2.9259
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0457: real time      0.0457
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9987: real time      3.0100

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.2969126E-02  (-0.1509147E-02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5333578 magnetization 

 Broyden mixing:
  rms(total) = 0.30387E+00    rms(broyden)= 0.30386E+00
  rms(prec ) = 0.41620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5276
  3.7538  1.5765  1.5765  1.2862  0.8097  0.8097  0.6377  0.6377  0.4894  0.4894
  0.4432  0.4432  0.3707  0.3707  0.3113  0.3113  0.2673  0.2013  0.2013  0.1806
  0.0978  0.0978  0.1233  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.68264018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67491594
  PAW double counting   =     19601.87517398   -19269.97686760
  entropy T*S    EENTRO =        -0.47764682
  eigenvalues    EBANDS =     -2268.39264624
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21457940 eV

  energy without entropy =     -189.73693258  energy(sigma->0) =     -190.05536379


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9112: real time      2.9123
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9839: real time      2.9953

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.7596816E-02  (-0.3366069E-02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5727109 magnetization 

 Broyden mixing:
  rms(total) = 0.17531E+00    rms(broyden)= 0.17527E+00
  rms(prec ) = 0.23892E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5475
  3.9778  1.7426  1.7426  1.2434  0.8305  0.8305  0.6924  0.6924  0.4933  0.4933
  0.4422  0.4422  0.4579  0.4579  0.3117  0.3117  0.3156  0.2013  0.2013  0.2516
  0.1806  0.0978  0.0978  0.1233  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499
  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.77339024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67851472
  PAW double counting   =     19597.71386922   -19265.85864114
  entropy T*S    EENTRO =        -0.46991211
  eigenvalues    EBANDS =     -2268.26255455
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20698258 eV

  energy without entropy =     -189.73707047  energy(sigma->0) =     -190.05034521


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6113: real time      2.6124
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.6848: real time      2.6955

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.4138610E-03  (-0.2263819E-02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5510540 magnetization 

 Broyden mixing:
  rms(total) = 0.20762E+00    rms(broyden)= 0.20760E+00
  rms(prec ) = 0.28687E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5679
  4.0588  1.9254  1.9254  1.2246  0.9013  0.9013  0.7316  0.7316  0.4970  0.4970
  0.5243  0.5243  0.4465  0.4465  0.4132  0.3111  0.3111  0.3168  0.2013  0.2013
  0.2422  0.1806  0.0978  0.0978  0.1233  0.0785  0.0168  0.0328  0.0548  0.0499
  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.70890751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67562654
  PAW double counting   =     19593.51277111   -19261.65655382
  entropy T*S    EENTRO =        -0.48077863
  eigenvalues    EBANDS =     -2268.31385792
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20656872 eV

  energy without entropy =     -189.72579009  energy(sigma->0) =     -190.04630918


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8754: real time      2.8767
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9459: real time      2.9590

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.2180123E-02  (-0.8659555E-03)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5594702 magnetization 

 Broyden mixing:
  rms(total) = 0.15011E+00    rms(broyden)= 0.15010E+00
  rms(prec ) = 0.20642E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5753
  4.0595  2.0396  2.0396  1.2274  0.9693  0.9693  0.7442  0.7442  0.5635  0.5635
  0.4966  0.4966  0.4385  0.4385  0.3945  0.3945  0.3113  0.3113  0.2994  0.2013
  0.2013  0.2382  0.1806  0.0978  0.0978  0.1233  0.0785  0.0168  0.0328  0.0548
  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.68670122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67430346
  PAW double counting   =     19591.71709224   -19259.86426256
  entropy T*S    EENTRO =        -0.47775869
  eigenvalues    EBANDS =     -2268.33219335
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20438860 eV

  energy without entropy =     -189.72662990  energy(sigma->0) =     -190.04513570


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8071: real time      2.8095
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0447
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8802: real time      2.8916

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.1846821E-02  (-0.7592926E-03)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5625281 magnetization 

 Broyden mixing:
  rms(total) = 0.95877E-01    rms(broyden)= 0.95870E-01
  rms(prec ) = 0.13004E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5967
  4.1989  2.2594  2.2594  1.1837  1.0661  1.0661  0.7609  0.7609  0.6372  0.6372
  0.4951  0.4951  0.4424  0.4424  0.4472  0.4472  0.3113  0.3113  0.3201  0.2697
  0.2013  0.2013  0.2318  0.1806  0.0978  0.0978  0.1233  0.0785  0.0168  0.0328
  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.67868898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67369082
  PAW double counting   =     19590.68281355   -19258.83989826
  entropy T*S    EENTRO =        -0.48051560
  eigenvalues    EBANDS =     -2268.32507482
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20254178 eV

  energy without entropy =     -189.72202618  energy(sigma->0) =     -190.04236991


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0310
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.5519: real time      2.5743
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6234: real time      2.6561

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.4795248E-03  (-0.5194184E-03)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5506228 magnetization 

 Broyden mixing:
  rms(total) = 0.11857E+00    rms(broyden)= 0.11857E+00
  rms(prec ) = 0.16283E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  4.1849  2.4026  2.4026  1.1688  1.1688  1.1885  0.7732  0.7732  0.6792  0.6792
  0.4950  0.4950  0.4465  0.4465  0.4773  0.4773  0.4166  0.3112  0.3112  0.3167
  0.2013  0.2013  0.2497  0.1806  0.0978  0.0978  0.2120  0.1233  0.0785  0.0168
  0.0328  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.61141436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67147331
  PAW double counting   =     19589.23906251   -19257.38596621
  entropy T*S    EENTRO =        -0.48355200
  eigenvalues    EBANDS =     -2268.39775606
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20302130 eV

  energy without entropy =     -189.71946930  energy(sigma->0) =     -190.04183730


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0303
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time      2.1618: real time      2.1642
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0437: real time      0.0438
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2328: real time      2.2459

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.7744255E-03  (-0.3813667E-03)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5519809 magnetization 

 Broyden mixing:
  rms(total) = 0.78421E-01    rms(broyden)= 0.78416E-01
  rms(prec ) = 0.10516E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6427
  4.1893  2.7257  2.7257  1.3350  1.3350  1.1920  0.7775  0.7775  0.7779  0.7779
  0.4956  0.4956  0.5676  0.5676  0.4447  0.4447  0.4372  0.4372  0.3112  0.3112
  0.3149  0.2013  0.2013  0.2469  0.0978  0.0978  0.1806  0.1233  0.2058  0.0785
  0.0168  0.0328  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.58314864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67099660
  PAW double counting   =     19588.11252751   -19256.25957311
  entropy T*S    EENTRO =        -0.48435985
  eigenvalues    EBANDS =     -2268.42382089
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20224687 eV

  energy without entropy =     -189.71788702  energy(sigma->0) =     -190.04079359


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5674: real time      2.6049
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0436
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.6376: real time      2.6865

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.2620877E-03  (-0.3260832E-03)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5528523 magnetization 

 Broyden mixing:
  rms(total) = 0.59174E-01    rms(broyden)= 0.59161E-01
  rms(prec ) = 0.79137E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  4.2006  2.9910  2.9910  1.4448  1.4448  1.1879  0.8614  0.8614  0.7688  0.7688
  0.6303  0.6303  0.4956  0.4956  0.4444  0.4444  0.4561  0.4561  0.3870  0.3112
  0.3112  0.3151  0.2013  0.2013  0.2465  0.0978  0.0978  0.1806  0.1233  0.2037
  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.55653383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67082944
  PAW double counting   =     19585.82071394   -19253.97172035
  entropy T*S    EENTRO =        -0.48378322
  eigenvalues    EBANDS =     -2268.44662229
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20198479 eV

  energy without entropy =     -189.71820157  energy(sigma->0) =     -190.04072371


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1066: real time      2.1119
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1775: real time      2.1928

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.1523708E-03  (-0.2184075E-03)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5474467 magnetization 

 Broyden mixing:
  rms(total) = 0.51260E-01    rms(broyden)= 0.51253E-01
  rms(prec ) = 0.66294E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  4.1910  3.3000  3.3000  1.5589  1.5589  1.1921  0.9341  0.9341  0.7671  0.7671
  0.6706  0.6706  0.4955  0.4955  0.4985  0.4985  0.4448  0.4448  0.3985  0.3985
  0.3112  0.3112  0.3140  0.2013  0.2013  0.2461  0.1806  0.0978  0.0978  0.1233
  0.2030  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.54717181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67045880
  PAW double counting   =     19584.47275597   -19252.62744157
  entropy T*S    EENTRO =        -0.48768407
  eigenvalues    EBANDS =     -2268.44788125
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20183242 eV

  energy without entropy =     -189.71414835  energy(sigma->0) =     -190.03927106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1496: real time      2.1509
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2222: real time      2.2328

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.5850286E-04  (-0.2332451E-03)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5541002 magnetization 

 Broyden mixing:
  rms(total) = 0.48797E-01    rms(broyden)= 0.48787E-01
  rms(prec ) = 0.65430E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  4.2387  3.5086  3.5086  1.6738  1.6738  1.1996  0.9862  0.9862  0.7681  0.7681
  0.7085  0.7085  0.4955  0.4955  0.5666  0.5666  0.4448  0.4448  0.4615  0.4615
  0.3112  0.3112  0.3280  0.3104  0.2013  0.2013  0.2460  0.1806  0.0978  0.0978
  0.1233  0.2027  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.56785614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67078674
  PAW double counting   =     19582.84100312   -19251.00186462
  entropy T*S    EENTRO =        -0.48536066
  eigenvalues    EBANDS =     -2268.42361387
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20177391 eV

  energy without entropy =     -189.71641325  energy(sigma->0) =     -190.03998703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9728: real time      1.9820
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0439: real time      2.0640

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1517577E-03  (-0.1426224E-03)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5486560 magnetization 

 Broyden mixing:
  rms(total) = 0.35866E-01    rms(broyden)= 0.35858E-01
  rms(prec ) = 0.46638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7267
  4.4150  3.6693  3.6693  1.7676  1.7676  1.1350  1.0636  1.0636  0.7694  0.7694
  0.7548  0.7548  0.6187  0.6187  0.4955  0.4955  0.4446  0.4446  0.4728  0.4728
  0.4543  0.3112  0.3112  0.3257  0.3087  0.2013  0.2013  0.2459  0.1806  0.0978
  0.0978  0.1233  0.2026  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.54109328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.67015640
  PAW double counting   =     19581.51473085   -19249.67490462
  entropy T*S    EENTRO =        -0.48888639
  eigenvalues    EBANDS =     -2268.44675664
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20162216 eV

  energy without entropy =     -189.71273577  energy(sigma->0) =     -190.03866003


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0314
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      1.8300: real time      1.8345
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0515
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9026: real time      1.9255

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2029257E-04  (-0.8490542E-04)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5501413 magnetization 

 Broyden mixing:
  rms(total) = 0.36764E-01    rms(broyden)= 0.36759E-01
  rms(prec ) = 0.49179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7538
  4.6510  3.7450  3.7450  1.9462  1.9462  1.1854  1.1854  1.0888  0.8443  0.8443
  0.7693  0.7693  0.6930  0.6930  0.4955  0.4955  0.5502  0.5502  0.4447  0.4447
  0.4438  0.4438  0.3112  0.3112  0.3180  0.2970  0.2013  0.2013  0.2458  0.1806
  0.0978  0.0978  0.1233  0.2026  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499
  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.52898161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66995440
  PAW double counting   =     19580.97034125   -19249.13044804
  entropy T*S    EENTRO =        -0.48748903
  eigenvalues    EBANDS =     -2268.46011036
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20160186 eV

  energy without entropy =     -189.71411283  energy(sigma->0) =     -190.03910552


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0316: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7705: real time      1.8105
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.8545: real time      1.8949

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.9553406E-04  (-0.6520643E-04)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5497024 magnetization 

 Broyden mixing:
  rms(total) = 0.28660E-01    rms(broyden)= 0.28656E-01
  rms(prec ) = 0.38537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  4.4635  3.8140  3.8140  2.0882  2.0882  1.2404  1.2404  1.1919  0.8839  0.8839
  0.7691  0.7691  0.7136  0.7136  0.4955  0.4955  0.5810  0.5810  0.4447  0.4447
  0.4617  0.4566  0.4566  0.3112  0.3112  0.3174  0.2944  0.2013  0.2013  0.2458
  0.0978  0.0978  0.1806  0.1233  0.0785  0.0168  0.0328  0.0548  0.0499  0.0499
  0.0596  0.2026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.52013696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66974890
  PAW double counting   =     19580.43703431   -19248.60080775
  entropy T*S    EENTRO =        -0.48843834
  eigenvalues    EBANDS =     -2268.46403801
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20150633 eV

  energy without entropy =     -189.71306799  energy(sigma->0) =     -190.03869355


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0316
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7293: real time      1.7427
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8004: real time      1.8253

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.5556592E-04  (-0.4723753E-04)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5478995 magnetization 

 Broyden mixing:
  rms(total) = 0.22760E-01    rms(broyden)= 0.22757E-01
  rms(prec ) = 0.29785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  4.8593  3.7764  3.7764  2.2150  2.2150  1.4128  1.4128  1.0549  0.9568  0.9568
  0.7690  0.7690  0.7384  0.7384  0.6374  0.6374  0.4955  0.4955  0.4447  0.4447
  0.5018  0.5018  0.4308  0.4308  0.3112  0.3112  0.3168  0.2914  0.2013  0.2013
  0.2458  0.0978  0.0978  0.1806  0.1233  0.0785  0.0168  0.0328  0.0548  0.0499
  0.0499  0.0596  0.2026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.50051003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66916729
  PAW double counting   =     19580.37585635   -19248.53663445
  entropy T*S    EENTRO =        -0.48849560
  eigenvalues    EBANDS =     -2268.48596586
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20145076 eV

  energy without entropy =     -189.71295517  energy(sigma->0) =     -190.03861890


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6868: real time      1.6869
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7602: real time      1.7720

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1271591E-04  (-0.3926367E-04)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5487290 magnetization 

 Broyden mixing:
  rms(total) = 0.24531E-01    rms(broyden)= 0.24529E-01
  rms(prec ) = 0.33734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  4.7602  3.8089  3.8089  2.4818  2.4818  1.5402  1.5402  1.0743  1.0061  1.0061
  0.7691  0.7691  0.7685  0.7685  0.6944  0.6944  0.4955  0.4955  0.5520  0.5520
  0.4447  0.4447  0.4526  0.4526  0.3112  0.3112  0.3574  0.3159  0.2013  0.2013
  0.2879  0.2457  0.0978  0.0978  0.1806  0.1233  0.0785  0.0168  0.0328  0.0548
  0.0499  0.0499  0.0596  0.2026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.49765025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66914965
  PAW double counting   =     19580.14740160   -19248.31076074
  entropy T*S    EENTRO =        -0.48845796
  eigenvalues    EBANDS =     -2268.48625187
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20143805 eV

  energy without entropy =     -189.71298008  energy(sigma->0) =     -190.03861873


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0282
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6259: real time      1.6265
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6972: real time      1.7065

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4644391E-04  (-0.2500012E-04)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5491207 magnetization 

 Broyden mixing:
  rms(total) = 0.18810E-01    rms(broyden)= 0.18807E-01
  rms(prec ) = 0.25703E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8234
  4.9842  4.0508  3.3851  3.3851  1.8743  1.8743  1.1024  1.1024  0.8166  0.8166
  0.8787  0.8787  0.6333  0.6333  0.5702  0.5702  0.5887  0.5887  0.4094  0.4094
  0.4330  0.4166  0.4166  0.3514  0.2611  0.1979  0.1979  0.1962  0.1962  0.1387
  0.1387  0.1089  0.0099  0.0180  0.0258  0.0741  0.0371  0.0562  0.0562  0.0519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.49215527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66892697
  PAW double counting   =     19580.24412837   -19248.40734076
  entropy T*S    EENTRO =        -0.48796242
  eigenvalues    EBANDS =     -2268.49212001
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20139160 eV

  energy without entropy =     -189.71342919  energy(sigma->0) =     -190.03873746


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6286: real time      1.6294
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7013: real time      1.7137

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3190530E-04  (-0.1905156E-04)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5475965 magnetization 

 Broyden mixing:
  rms(total) = 0.12882E-01    rms(broyden)= 0.12878E-01
  rms(prec ) = 0.17603E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8328
  4.9668  3.7762  3.6113  3.6113  1.9857  1.9857  1.1398  1.1398  0.9481  0.9481
  0.7919  0.7919  0.6496  0.6496  0.5230  0.5230  0.5695  0.5695  0.5725  0.5725
  0.4112  0.4112  0.4407  0.3980  0.3980  0.2695  0.1996  0.1996  0.1917  0.1917
  0.1356  0.1356  0.1089  0.0126  0.0184  0.0259  0.0723  0.0567  0.0567  0.0415
  0.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.48321277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66865985
  PAW double counting   =     19580.07483990   -19248.23857550
  entropy T*S    EENTRO =        -0.48878981
  eigenvalues    EBANDS =     -2268.49941288
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20135970 eV

  energy without entropy =     -189.71256989  energy(sigma->0) =     -190.03842976


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0322
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6667: real time      1.6676
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7396: real time      1.7524

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2085942E-04  (-0.1238375E-04)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5474523 magnetization 

 Broyden mixing:
  rms(total) = 0.80127E-02    rms(broyden)= 0.80095E-02
  rms(prec ) = 0.10755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8734
  4.9787  4.1668  4.1668  3.8114  2.0877  2.0877  1.2458  1.2458  1.0027  1.0027
  0.7922  0.7922  0.6355  0.6355  0.6741  0.6741  0.5255  0.5255  0.6112  0.5941
  0.5941  0.4740  0.4062  0.4062  0.4216  0.3860  0.2625  0.2040  0.2040  0.1809
  0.1809  0.1356  0.1356  0.1087  0.0119  0.0184  0.0254  0.0726  0.0567  0.0567
  0.0400  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.48071751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66856929
  PAW double counting   =     19580.13904547   -19248.30076371
  entropy T*S    EENTRO =        -0.48855837
  eigenvalues    EBANDS =     -2268.50404553
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20133884 eV

  energy without entropy =     -189.71278047  energy(sigma->0) =     -190.03848605


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0287
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6768: real time      1.6771
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.7494: real time      1.7582

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1077650E-04  (-0.8548057E-05)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5460370 magnetization 

 Broyden mixing:
  rms(total) = 0.41808E-02    rms(broyden)= 0.41721E-02
  rms(prec ) = 0.52995E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9043
  5.0111  4.5072  4.5072  4.1140  2.1764  2.1764  1.3053  1.3053  1.0292  1.0292
  0.8008  0.8008  0.8143  0.8143  0.6340  0.6340  0.6378  0.6378  0.5171  0.5171
  0.5517  0.5517  0.4114  0.4114  0.4370  0.4370  0.3809  0.2644  0.2041  0.2041
  0.1770  0.1770  0.1365  0.1365  0.1094  0.0116  0.0180  0.0254  0.0732  0.0566
  0.0566  0.0396  0.0451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.47572334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66848739
  PAW double counting   =     19580.17566102   -19248.33610918
  entropy T*S    EENTRO =        -0.48915656
  eigenvalues    EBANDS =     -2268.50961891
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20132806 eV

  energy without entropy =     -189.71217150  energy(sigma->0) =     -190.03827588


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6253: real time      1.6263
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6506: real time      1.6616

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.7450402E-05  (-0.5731668E-05)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.5460370 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5016.40775970
  -Hartree energ DENC   =    -11778.48138181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66869411
  PAW double counting   =     19580.20800424   -19248.36885466
  entropy T*S    EENTRO =        -0.48855741
  eigenvalues    EBANDS =     -2268.50435660
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.20132061 eV

  energy without entropy =     -189.71276320  energy(sigma->0) =     -190.03846814


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.9066       2 -81.9078       3 -81.8449       4 -81.9077       5 -81.9245
       6 -81.8460       7 -81.8079       8 -81.8286       9 -81.8832      10 -81.8110
      11 -81.8340      12 -81.8984      13 -88.5297      14 -88.4902      15 -89.8095
      16 -88.5009      17 -88.5180      18 -89.8205      19 -88.5475      20 -88.5611
      21 -89.5343      22 -88.5764      23 -88.5302      24 -89.5517      25 -89.1141
      26 -88.9712      27 -88.8079      28 -89.1172      29 -88.9557      30 -88.7976
 
 
 
 E-fermi :   2.5527     XC(G=0):  -6.8037     alpha+bet : -7.7536

 Fermi energy:         2.5527179115

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6805      2.00000
      2     -32.6475      2.00000
      3     -32.6259      2.00000
      4     -32.6234      2.00000
      5     -32.5753      2.00000
      6     -32.5380      2.00000
      7     -32.4987      2.00000
      8     -32.4802      2.00000
      9     -32.2615      2.00000
     10     -32.2600      2.00000
     11     -32.2236      2.00000
     12     -32.1711      2.00000
     13     -16.1593      2.00000
     14     -16.0985      2.00000
     15     -15.9584      2.00000
     16     -15.9055      2.00000
     17     -15.8315      2.00000
     18     -15.7774      2.00000
     19     -15.7735      2.00000
     20     -15.7507      2.00000
     21     -15.6791      2.00000
     22     -15.6564      2.00000
     23     -15.6375      2.00000
     24     -15.5690      2.00000
     25     -15.5631      2.00000
     26     -15.5469      2.00000
     27     -15.5375      2.00000
     28     -15.5031      2.00000
     29     -15.4770      2.00000
     30     -15.4536      2.00000
     31     -15.4248      2.00000
     32     -15.4056      2.00000
     33     -15.3942      2.00000
     34     -15.3591      2.00000
     35     -15.3522      2.00000
     36     -15.3345      2.00000
     37     -15.3273      2.00000
     38     -15.3034      2.00000
     39     -15.2531      2.00000
     40     -15.2242      2.00000
     41     -15.2148      2.00000
     42     -15.1827      2.00000
     43     -15.1605      2.00000
     44     -15.1502      2.00000
     45     -15.0437      2.00000
     46     -15.0090      2.00000
     47     -14.9883      2.00000
     48     -14.8158      2.00000
     49     -10.6379      2.00000
     50     -10.5176      2.00000
     51     -10.2867      2.00000
     52     -10.2682      2.00000
     53      -9.9771      2.00000
     54      -9.8375      2.00000
     55      -9.7208      2.00000
     56      -9.6753      2.00000
     57      -9.6367      2.00000
     58      -9.5230      2.00000
     59      -9.4823      2.00000
     60      -9.2853      2.00000
     61      -9.1679      2.00000
     62      -9.1008      2.00000
     63      -9.0759      2.00000
     64      -9.0430      2.00000
     65      -8.8953      2.00000
     66      -8.8147      2.00000
     67      -2.5117      2.00000
     68      -2.4708      2.00000
     69      -2.3080      2.00000
     70      -2.2510      2.00000
     71      -1.9856      2.00000
     72      -1.9625      2.00000
     73      -1.7797      2.00000
     74      -1.7351      2.00000
     75      -1.6899      2.00000
     76      -1.6563      2.00000
     77      -1.5058      2.00000
     78      -1.4292      2.00000
     79      -1.2930      2.00000
     80      -1.2144      2.00000
     81      -1.1903      2.00000
     82      -1.1140      2.00000
     83      -1.0679      2.00000
     84      -0.9874      2.00000
     85      -0.9361      2.00000
     86      -0.8900      2.00000
     87      -0.7052      2.00000
     88      -0.6807      2.00000
     89      -0.6719      2.00000
     90      -0.6396      2.00000
     91      -0.6027      2.00000
     92      -0.5734      2.00000
     93      -0.4655      2.00000
     94      -0.4260      2.00000
     95      -0.3850      2.00000
     96      -0.3269      2.00000
     97      -0.2581      2.00000
     98      -0.2409      2.00000
     99      -0.1732      2.00000
    100      -0.1568      2.00000
    101      -0.1278      2.00000
    102       0.0009      2.00000
    103       0.0230      2.00000
    104       0.0779      2.00000
    105       0.1044      2.00000
    106       0.1347      2.00000
    107       0.1879      2.00000
    108       0.2477      2.00000
    109       0.2980      2.00000
    110       0.3466      2.00000
    111       0.3584      2.00000
    112       0.4205      2.00000
    113       0.4819      2.00000
    114       0.4935      2.00000
    115       0.5152      2.00000
    116       0.7453      2.00000
    117       0.7495      2.00000
    118       0.7928      2.00000
    119       1.1381      2.00000
    120       1.2603      2.00000
    121       2.1204      2.00917
    122       2.5145      1.31690
    123       2.5217      1.25863
    124       2.5439      1.07472
    125       2.5644      0.90127
    126       2.6026      0.59227
    127       2.6083      0.54926
    128       2.6109      0.52979
    129       2.6205      0.46118
    130       2.6271      0.41642
    131       2.6328      0.37909
    132       2.6451      0.30323
    133       2.6529      0.25893
    134       2.6534      0.25592
    135       2.6561      0.24137
    136       2.6579      0.23215
    137       2.6609      0.21640
    138       2.6699      0.17272
    139       2.6798      0.12948
    140       2.6845      0.11043
    141       2.6859      0.10517
    142       2.6868      0.10177
    143       2.6945      0.07410
    144       2.7025      0.04837
    145       2.7095      0.02832
    146       2.7138      0.01726
    147       2.7156      0.01278
    148       2.7224     -0.00285
    149       2.7280     -0.01419
    150       2.7317     -0.02098
    151       2.7351     -0.02686
    152       2.7378     -0.03114

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6762      2.00000
      2     -32.6517      2.00000
      3     -32.6260      2.00000
      4     -32.6237      2.00000
      5     -32.5753      2.00000
      6     -32.5338      2.00000
      7     -32.4999      2.00000
      8     -32.4835      2.00000
      9     -32.2616      2.00000
     10     -32.2601      2.00000
     11     -32.2196      2.00000
     12     -32.1755      2.00000
     13     -16.1378      2.00000
     14     -16.0762      2.00000
     15     -15.9687      2.00000
     16     -15.9235      2.00000
     17     -15.8040      2.00000
     18     -15.7685      2.00000
     19     -15.7446      2.00000
     20     -15.7365      2.00000
     21     -15.6535      2.00000
     22     -15.6392      2.00000
     23     -15.6166      2.00000
     24     -15.6015      2.00000
     25     -15.5689      2.00000
     26     -15.5469      2.00000
     27     -15.5334      2.00000
     28     -15.5091      2.00000
     29     -15.4774      2.00000
     30     -15.4573      2.00000
     31     -15.4261      2.00000
     32     -15.4105      2.00000
     33     -15.3919      2.00000
     34     -15.3786      2.00000
     35     -15.3640      2.00000
     36     -15.3300      2.00000
     37     -15.3195      2.00000
     38     -15.2925      2.00000
     39     -15.2647      2.00000
     40     -15.2304      2.00000
     41     -15.2108      2.00000
     42     -15.1818      2.00000
     43     -15.1678      2.00000
     44     -15.1650      2.00000
     45     -15.0682      2.00000
     46     -15.0420      2.00000
     47     -14.9830      2.00000
     48     -14.8757      2.00000
     49     -10.5808      2.00000
     50     -10.5020      2.00000
     51     -10.2686      2.00000
     52     -10.2575      2.00000
     53      -9.9487      2.00000
     54      -9.8510      2.00000
     55      -9.7257      2.00000
     56      -9.6855      2.00000
     57      -9.5933      2.00000
     58      -9.4706      2.00000
     59      -9.4422      2.00000
     60      -9.3206      2.00000
     61      -9.2079      2.00000
     62      -9.1229      2.00000
     63      -9.0728      2.00000
     64      -9.0353      2.00000
     65      -8.9401      2.00000
     66      -8.8748      2.00000
     67      -2.5433      2.00000
     68      -2.5030      2.00000
     69      -2.2476      2.00000
     70      -2.2202      2.00000
     71      -2.0210      2.00000
     72      -1.9432      2.00000
     73      -1.7934      2.00000
     74      -1.7763      2.00000
     75      -1.7351      2.00000
     76      -1.6466      2.00000
     77      -1.4690      2.00000
     78      -1.4629      2.00000
     79      -1.2975      2.00000
     80      -1.2857      2.00000
     81      -1.1912      2.00000
     82      -1.1736      2.00000
     83      -1.1221      2.00000
     84      -1.0124      2.00000
     85      -0.9005      2.00000
     86      -0.8489      2.00000
     87      -0.7525      2.00000
     88      -0.7328      2.00000
     89      -0.6971      2.00000
     90      -0.6614      2.00000
     91      -0.6148      2.00000
     92      -0.5866      2.00000
     93      -0.5201      2.00000
     94      -0.4810      2.00000
     95      -0.4231      2.00000
     96      -0.3557      2.00000
     97      -0.2514      2.00000
     98      -0.1872      2.00000
     99      -0.1736      2.00000
    100      -0.1033      2.00000
    101      -0.0338      2.00000
    102       0.0089      2.00000
    103       0.0650      2.00000
    104       0.0816      2.00000
    105       0.1210      2.00000
    106       0.1698      2.00000
    107       0.1977      2.00000
    108       0.2415      2.00000
    109       0.2734      2.00000
    110       0.3181      2.00000
    111       0.3556      2.00000
    112       0.3982      2.00000
    113       0.5304      2.00000
    114       0.5420      2.00000
    115       0.6849      2.00000
    116       0.7548      2.00000
    117       0.7750      2.00000
    118       0.8795      2.00000
    119       1.0918      2.00000
    120       1.2179      2.00000
    121       2.2592      2.05812
    122       2.4814      1.56306
    123       2.5026      1.40940
    124       2.5672      0.87809
    125       2.5733      0.82668
    126       2.5950      0.65123
    127       2.6018      0.59809
    128       2.6125      0.51802
    129       2.6193      0.46971
    130       2.6291      0.40258
    131       2.6362      0.35699
    132       2.6434      0.31306
    133       2.6507      0.27112
    134       2.6524      0.26134
    135       2.6595      0.22391
    136       2.6606      0.21788
    137       2.6687      0.17858
    138       2.6711      0.16736
    139       2.6737      0.15570
    140       2.6776      0.13883
    141       2.6877      0.09838
    142       2.6896      0.09124
    143       2.6965      0.06744
    144       2.7016      0.05103
    145       2.7033      0.04600
    146       2.7118      0.02232
    147       2.7167      0.01012
    148       2.7192      0.00435
    149       2.7226     -0.00319
    150       2.7253     -0.00890
    151       2.7304     -0.01871
    152       2.7371     -0.03003

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6693      2.00000
      2     -32.6583      2.00000
      3     -32.6259      2.00000
      4     -32.6239      2.00000
      5     -32.5752      2.00000
      6     -32.5285      2.00000
      7     -32.5020      2.00000
      8     -32.4867      2.00000
      9     -32.2616      2.00000
     10     -32.2601      2.00000
     11     -32.2144      2.00000
     12     -32.1807      2.00000
     13     -16.0925      2.00000
     14     -16.0885      2.00000
     15     -15.9578      2.00000
     16     -15.9502      2.00000
     17     -15.7596      2.00000
     18     -15.7569      2.00000
     19     -15.7050      2.00000
     20     -15.6932      2.00000
     21     -15.6655      2.00000
     22     -15.6537      2.00000
     23     -15.6046      2.00000
     24     -15.5918      2.00000
     25     -15.5773      2.00000
     26     -15.5617      2.00000
     27     -15.5312      2.00000
     28     -15.4933      2.00000
     29     -15.4705      2.00000
     30     -15.4670      2.00000
     31     -15.4628      2.00000
     32     -15.4204      2.00000
     33     -15.4083      2.00000
     34     -15.3818      2.00000
     35     -15.3645      2.00000
     36     -15.3456      2.00000
     37     -15.3036      2.00000
     38     -15.2944      2.00000
     39     -15.2325      2.00000
     40     -15.2106      2.00000
     41     -15.2011      2.00000
     42     -15.1932      2.00000
     43     -15.1771      2.00000
     44     -15.1643      2.00000
     45     -15.1136      2.00000
     46     -15.1117      2.00000
     47     -14.9597      2.00000
     48     -14.9446      2.00000
     49     -10.5111      2.00000
     50     -10.4981      2.00000
     51     -10.2508      2.00000
     52     -10.2489      2.00000
     53      -9.8869      2.00000
     54      -9.8803      2.00000
     55      -9.7239      2.00000
     56      -9.7116      2.00000
     57      -9.5006      2.00000
     58      -9.4666      2.00000
     59      -9.3842      2.00000
     60      -9.3665      2.00000
     61      -9.2040      2.00000
     62      -9.1923      2.00000
     63      -9.0693      2.00000
     64      -9.0435      2.00000
     65      -8.9804      2.00000
     66      -8.9356      2.00000
     67      -2.5585      2.00000
     68      -2.5352      2.00000
     69      -2.1543      2.00000
     70      -2.1479      2.00000
     71      -2.0726      2.00000
     72      -2.0540      2.00000
     73      -1.8274      2.00000
     74      -1.8220      2.00000
     75      -1.6441      2.00000
     76      -1.6299      2.00000
     77      -1.5325      2.00000
     78      -1.5195      2.00000
     79      -1.3279      2.00000
     80      -1.3214      2.00000
     81      -1.1933      2.00000
     82      -1.1830      2.00000
     83      -1.0667      2.00000
     84      -1.0493      2.00000
     85      -0.9379      2.00000
     86      -0.9301      2.00000
     87      -0.8216      2.00000
     88      -0.8135      2.00000
     89      -0.6549      2.00000
     90      -0.6483      2.00000
     91      -0.5884      2.00000
     92      -0.5863      2.00000
     93      -0.5241      2.00000
     94      -0.5146      2.00000
     95      -0.3536      2.00000
     96      -0.3396      2.00000
     97      -0.2422      2.00000
     98      -0.2371      2.00000
     99      -0.1229      2.00000
    100      -0.0996      2.00000
    101      -0.0369      2.00000
    102      -0.0161      2.00000
    103       0.0219      2.00000
    104       0.0347      2.00000
    105       0.1336      2.00000
    106       0.1548      2.00000
    107       0.2529      2.00000
    108       0.2575      2.00000
    109       0.3157      2.00000
    110       0.3248      2.00000
    111       0.4662      2.00000
    112       0.4942      2.00000
    113       0.5598      2.00000
    114       0.5808      2.00000
    115       0.6979      2.00000
    116       0.7180      2.00000
    117       0.8443      2.00000
    118       0.8698      2.00000
    119       1.1338      2.00000
    120       1.1697      2.00000
    121       2.4258      1.86968
    122       2.4325      1.84094
    123       2.5289      1.19958
    124       2.5320      1.17419
    125       2.5716      0.84137
    126       2.5786      0.78330
    127       2.6059      0.56726
    128       2.6066      0.56158
    129       2.6216      0.45374
    130       2.6237      0.43907
    131       2.6327      0.37925
    132       2.6348      0.36625
    133       2.6488      0.28188
    134       2.6514      0.26687
    135       2.6601      0.22041
    136       2.6609      0.21678
    137       2.6694      0.17502
    138       2.6712      0.16693
    139       2.6830      0.11664
    140       2.6845      0.11054
    141       2.6941      0.07542
    142       2.6947      0.07327
    143       2.6962      0.06838
    144       2.6989      0.05953
    145       2.7053      0.04024
    146       2.7089      0.03003
    147       2.7116      0.02287
    148       2.7145      0.01548
    149       2.7191      0.00444
    150       2.7213     -0.00035
    151       2.7312     -0.02012
    152       2.7368     -0.02953

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6805      2.00000
      2     -32.6476      2.00000
      3     -32.6259      2.00000
      4     -32.6235      2.00000
      5     -32.5753      2.00000
      6     -32.5380      2.00000
      7     -32.4988      2.00000
      8     -32.4801      2.00000
      9     -32.2616      2.00000
     10     -32.2599      2.00000
     11     -32.2237      2.00000
     12     -32.1711      2.00000
     13     -16.1595      2.00000
     14     -16.0982      2.00000
     15     -15.9585      2.00000
     16     -15.9049      2.00000
     17     -15.8299      2.00000
     18     -15.7773      2.00000
     19     -15.7615      2.00000
     20     -15.7509      2.00000
     21     -15.6853      2.00000
     22     -15.6804      2.00000
     23     -15.6236      2.00000
     24     -15.6111      2.00000
     25     -15.5422      2.00000
     26     -15.5349      2.00000
     27     -15.5095      2.00000
     28     -15.4920      2.00000
     29     -15.4741      2.00000
     30     -15.4572      2.00000
     31     -15.4353      2.00000
     32     -15.4295      2.00000
     33     -15.4043      2.00000
     34     -15.3695      2.00000
     35     -15.3583      2.00000
     36     -15.3464      2.00000
     37     -15.3092      2.00000
     38     -15.2900      2.00000
     39     -15.2344      2.00000
     40     -15.2187      2.00000
     41     -15.2010      2.00000
     42     -15.1921      2.00000
     43     -15.1599      2.00000
     44     -15.1541      2.00000
     45     -15.0457      2.00000
     46     -15.0120      2.00000
     47     -14.9947      2.00000
     48     -14.8158      2.00000
     49     -10.6175      2.00000
     50     -10.5344      2.00000
     51     -10.3034      2.00000
     52     -10.2594      2.00000
     53      -9.9801      2.00000
     54      -9.8348      2.00000
     55      -9.7478      2.00000
     56      -9.6674      2.00000
     57      -9.5943      2.00000
     58      -9.5493      2.00000
     59      -9.4553      2.00000
     60      -9.3024      2.00000
     61      -9.1820      2.00000
     62      -9.0926      2.00000
     63      -9.0675      2.00000
     64      -9.0444      2.00000
     65      -8.8939      2.00000
     66      -8.8195      2.00000
     67      -2.5143      2.00000
     68      -2.4659      2.00000
     69      -2.3054      2.00000
     70      -2.2518      2.00000
     71      -1.9822      2.00000
     72      -1.9623      2.00000
     73      -1.7810      2.00000
     74      -1.7457      2.00000
     75      -1.7386      2.00000
     76      -1.5526      2.00000
     77      -1.4459      2.00000
     78      -1.4187      2.00000
     79      -1.3639      2.00000
     80      -1.3043      2.00000
     81      -1.1654      2.00000
     82      -1.1217      2.00000
     83      -1.0534      2.00000
     84      -1.0011      2.00000
     85      -0.9537      2.00000
     86      -0.8584      2.00000
     87      -0.8346      2.00000
     88      -0.7436      2.00000
     89      -0.6726      2.00000
     90      -0.6122      2.00000
     91      -0.5677      2.00000
     92      -0.5243      2.00000
     93      -0.4150      2.00000
     94      -0.3648      2.00000
     95      -0.3348      2.00000
     96      -0.3137      2.00000
     97      -0.2975      2.00000
     98      -0.2401      2.00000
     99      -0.2040      2.00000
    100      -0.1945      2.00000
    101      -0.0755      2.00000
    102      -0.0003      2.00000
    103       0.0328      2.00000
    104       0.0856      2.00000
    105       0.1224      2.00000
    106       0.1759      2.00000
    107       0.2206      2.00000
    108       0.2318      2.00000
    109       0.2480      2.00000
    110       0.3243      2.00000
    111       0.3431      2.00000
    112       0.3853      2.00000
    113       0.4455      2.00000
    114       0.5038      2.00000
    115       0.5309      2.00000
    116       0.7307      2.00000
    117       0.7563      2.00000
    118       0.8103      2.00000
    119       1.1556      2.00000
    120       1.2335      2.00000
    121       2.1251      2.00998
    122       2.5074      1.37244
    123       2.5241      1.23977
    124       2.5510      1.01490
    125       2.5637      0.90736
    126       2.5982      0.62595
    127       2.6126      0.51732
    128       2.6168      0.48713
    129       2.6192      0.47009
    130       2.6253      0.42810
    131       2.6392      0.33834
    132       2.6434      0.31309
    133       2.6466      0.29453
    134       2.6532      0.25698
    135       2.6577      0.23311
    136       2.6598      0.22225
    137       2.6644      0.19890
    138       2.6673      0.18507
    139       2.6755      0.14759
    140       2.6774      0.13935
    141       2.6897      0.09116
    142       2.6928      0.07984
    143       2.6959      0.06950
    144       2.7009      0.05336
    145       2.7016      0.05122
    146       2.7125      0.02038
    147       2.7204      0.00158
    148       2.7219     -0.00186
    149       2.7276     -0.01350
    150       2.7317     -0.02104
    151       2.7336     -0.02428
    152       2.7374     -0.03056

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6762      2.00000
      2     -32.6516      2.00000
      3     -32.6259      2.00000
      4     -32.6237      2.00000
      5     -32.5753      2.00000
      6     -32.5338      2.00000
      7     -32.4998      2.00000
      8     -32.4834      2.00000
      9     -32.2616      2.00000
     10     -32.2600      2.00000
     11     -32.2196      2.00000
     12     -32.1754      2.00000
     13     -16.1378      2.00000
     14     -16.0757      2.00000
     15     -15.9690      2.00000
     16     -15.9234      2.00000
     17     -15.8026      2.00000
     18     -15.7591      2.00000
     19     -15.7565      2.00000
     20     -15.7253      2.00000
     21     -15.6548      2.00000
     22     -15.6392      2.00000
     23     -15.6301      2.00000
     24     -15.6070      2.00000
     25     -15.5836      2.00000
     26     -15.5494      2.00000
     27     -15.5261      2.00000
     28     -15.4836      2.00000
     29     -15.4726      2.00000
     30     -15.4558      2.00000
     31     -15.4289      2.00000
     32     -15.4098      2.00000
     33     -15.4045      2.00000
     34     -15.3837      2.00000
     35     -15.3660      2.00000
     36     -15.3555      2.00000
     37     -15.2989      2.00000
     38     -15.2828      2.00000
     39     -15.2548      2.00000
     40     -15.2211      2.00000
     41     -15.2073      2.00000
     42     -15.1923      2.00000
     43     -15.1685      2.00000
     44     -15.1638      2.00000
     45     -15.0689      2.00000
     46     -15.0452      2.00000
     47     -14.9873      2.00000
     48     -14.8756      2.00000
     49     -10.5682      2.00000
     50     -10.5121      2.00000
     51     -10.2766      2.00000
     52     -10.2526      2.00000
     53      -9.9495      2.00000
     54      -9.8608      2.00000
     55      -9.7230      2.00000
     56      -9.6926      2.00000
     57      -9.5680      2.00000
     58      -9.4954      2.00000
     59      -9.3968      2.00000
     60      -9.3466      2.00000
     61      -9.2193      2.00000
     62      -9.1158      2.00000
     63      -9.0655      2.00000
     64      -9.0390      2.00000
     65      -8.9399      2.00000
     66      -8.8785      2.00000
     67      -2.5404      2.00000
     68      -2.5098      2.00000
     69      -2.2350      2.00000
     70      -2.2238      2.00000
     71      -2.0107      2.00000
     72      -1.9449      2.00000
     73      -1.8089      2.00000
     74      -1.7954      2.00000
     75      -1.7601      2.00000
     76      -1.5574      2.00000
     77      -1.4795      2.00000
     78      -1.4121      2.00000
     79      -1.3550      2.00000
     80      -1.2971      2.00000
     81      -1.2182      2.00000
     82      -1.1808      2.00000
     83      -1.1095      2.00000
     84      -0.9884      2.00000
     85      -0.9135      2.00000
     86      -0.9009      2.00000
     87      -0.7650      2.00000
     88      -0.7564      2.00000
     89      -0.7133      2.00000
     90      -0.6939      2.00000
     91      -0.6136      2.00000
     92      -0.5848      2.00000
     93      -0.4531      2.00000
     94      -0.4452      2.00000
     95      -0.3536      2.00000
     96      -0.3290      2.00000
     97      -0.2747      2.00000
     98      -0.1755      2.00000
     99      -0.1580      2.00000
    100      -0.1151      2.00000
    101      -0.0861      2.00000
    102      -0.0137      2.00000
    103       0.1003      2.00000
    104       0.1120      2.00000
    105       0.1588      2.00000
    106       0.1687      2.00000
    107       0.2232      2.00000
    108       0.2340      2.00000
    109       0.2616      2.00000
    110       0.2719      2.00000
    111       0.3531      2.00000
    112       0.3663      2.00000
    113       0.4890      2.00000
    114       0.5418      2.00000
    115       0.6881      2.00000
    116       0.7451      2.00000
    117       0.7681      2.00000
    118       0.8896      2.00000
    119       1.1239      2.00000
    120       1.2143      2.00000
    121       2.2613      2.05904
    122       2.4892      1.50869
    123       2.4961      1.45820
    124       2.5659      0.88911
    125       2.5737      0.82365
    126       2.5944      0.65523
    127       2.5984      0.62460
    128       2.6185      0.47503
    129       2.6208      0.45916
    130       2.6309      0.39123
    131       2.6329      0.37831
    132       2.6467      0.29359
    133       2.6491      0.27987
    134       2.6553      0.24578
    135       2.6590      0.22635
    136       2.6615      0.21336
    137       2.6634      0.20390
    138       2.6738      0.15503
    139       2.6759      0.14603
    140       2.6825      0.11852
    141       2.6847      0.10968
    142       2.6907      0.08749
    143       2.6946      0.07366
    144       2.7016      0.05112
    145       2.7065      0.03671
    146       2.7091      0.02938
    147       2.7101      0.02665
    148       2.7189      0.00500
    149       2.7239     -0.00590
    150       2.7263     -0.01088
    151       2.7289     -0.01599
    152       2.7367     -0.02933

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6693      2.00000
      2     -32.6583      2.00000
      3     -32.6259      2.00000
      4     -32.6238      2.00000
      5     -32.5752      2.00000
      6     -32.5285      2.00000
      7     -32.5019      2.00000
      8     -32.4866      2.00000
      9     -32.2615      2.00000
     10     -32.2600      2.00000
     11     -32.2144      2.00000
     12     -32.1807      2.00000
     13     -16.0922      2.00000
     14     -16.0882      2.00000
     15     -15.9582      2.00000
     16     -15.9506      2.00000
     17     -15.7569      2.00000
     18     -15.7543      2.00000
     19     -15.7035      2.00000
     20     -15.6918      2.00000
     21     -15.6653      2.00000
     22     -15.6535      2.00000
     23     -15.6091      2.00000
     24     -15.5965      2.00000
     25     -15.5877      2.00000
     26     -15.5691      2.00000
     27     -15.5212      2.00000
     28     -15.4933      2.00000
     29     -15.4725      2.00000
     30     -15.4689      2.00000
     31     -15.4593      2.00000
     32     -15.4189      2.00000
     33     -15.4104      2.00000
     34     -15.3854      2.00000
     35     -15.3599      2.00000
     36     -15.3436      2.00000
     37     -15.2974      2.00000
     38     -15.2785      2.00000
     39     -15.2374      2.00000
     40     -15.2119      2.00000
     41     -15.2067      2.00000
     42     -15.1924      2.00000
     43     -15.1797      2.00000
     44     -15.1628      2.00000
     45     -15.1145      2.00000
     46     -15.1122      2.00000
     47     -14.9609      2.00000
     48     -14.9456      2.00000
     49     -10.5106      2.00000
     50     -10.4977      2.00000
     51     -10.2507      2.00000
     52     -10.2491      2.00000
     53      -9.8891      2.00000
     54      -9.8832      2.00000
     55      -9.7222      2.00000
     56      -9.7108      2.00000
     57      -9.4995      2.00000
     58      -9.4685      2.00000
     59      -9.3798      2.00000
     60      -9.3625      2.00000
     61      -9.2068      2.00000
     62      -9.1935      2.00000
     63      -9.0697      2.00000
     64      -9.0438      2.00000
     65      -8.9809      2.00000
     66      -8.9362      2.00000
     67      -2.5610      2.00000
     68      -2.5374      2.00000
     69      -2.1644      2.00000
     70      -2.1566      2.00000
     71      -2.0612      2.00000
     72      -2.0400      2.00000
     73      -1.8237      2.00000
     74      -1.8211      2.00000
     75      -1.6658      2.00000
     76      -1.6524      2.00000
     77      -1.4814      2.00000
     78      -1.4630      2.00000
     79      -1.3450      2.00000
     80      -1.3429      2.00000
     81      -1.2054      2.00000
     82      -1.1872      2.00000
     83      -1.0287      2.00000
     84      -1.0069      2.00000
     85      -0.9442      2.00000
     86      -0.9392      2.00000
     87      -0.8661      2.00000
     88      -0.8575      2.00000
     89      -0.7423      2.00000
     90      -0.7303      2.00000
     91      -0.5826      2.00000
     92      -0.5678      2.00000
     93      -0.4939      2.00000
     94      -0.4847      2.00000
     95      -0.3350      2.00000
     96      -0.3166      2.00000
     97      -0.1982      2.00000
     98      -0.1886      2.00000
     99      -0.1004      2.00000
    100      -0.0962      2.00000
    101      -0.0298      2.00000
    102      -0.0217      2.00000
    103       0.0178      2.00000
    104       0.0377      2.00000
    105       0.1228      2.00000
    106       0.1441      2.00000
    107       0.2405      2.00000
    108       0.2460      2.00000
    109       0.3533      2.00000
    110       0.3623      2.00000
    111       0.4500      2.00000
    112       0.4701      2.00000
    113       0.5109      2.00000
    114       0.5375      2.00000
    115       0.6998      2.00000
    116       0.7177      2.00000
    117       0.8536      2.00000
    118       0.8776      2.00000
    119       1.1415      2.00000
    120       1.1781      2.00000
    121       2.4286      1.85792
    122       2.4369      1.82069
    123       2.5243      1.23753
    124       2.5277      1.20950
    125       2.5762      0.80305
    126       2.5858      0.72407
    127       2.5973      0.63275
    128       2.5998      0.61371
    129       2.6222      0.44964
    130       2.6238      0.43846
    131       2.6342      0.37004
    132       2.6385      0.34257
    133       2.6537      0.25450
    134       2.6547      0.24891
    135       2.6584      0.22941
    136       2.6612      0.21488
    137       2.6727      0.15998
    138       2.6735      0.15646
    139       2.6803      0.12746
    140       2.6809      0.12488
    141       2.6920      0.08288
    142       2.6952      0.07168
    143       2.6982      0.06181
    144       2.6996      0.05747
    145       2.7064      0.03683
    146       2.7085      0.03109
    147       2.7131      0.01882
    148       2.7142      0.01618
    149       2.7200      0.00237
    150       2.7244     -0.00709
    151       2.7286     -0.01532
    152       2.7354     -0.02724


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.370 -18.250   0.045  -0.128   0.044  -0.028   0.077  -0.026
-18.250   9.386  -0.022   0.061  -0.021   0.017  -0.047   0.016
  0.045  -0.022  13.395   0.001   0.002  -6.384  -0.001  -0.001
 -0.128   0.061   0.001  13.388   0.001  -0.001  -6.367  -0.003
  0.044  -0.021   0.002   0.001  13.385  -0.001  -0.003  -6.371
 -0.028   0.017  -6.384  -0.001  -0.001  14.257   0.002   0.003
  0.077  -0.047  -0.001  -6.367  -0.003   0.002  14.241   0.002
 -0.026   0.016  -0.001  -0.003  -6.371   0.003   0.002  14.241
  0.002   0.000   0.016  -0.002   0.013  -0.007   0.000  -0.007
  0.002  -0.000  -0.039   0.014  -0.002   0.017  -0.007   0.000
 -0.000   0.000  -0.008  -0.049  -0.009   0.005   0.021   0.003
  0.000  -0.000  -0.002   0.013  -0.041   0.000  -0.007   0.018
 -0.004   0.001  -0.015  -0.001   0.012   0.008   0.000  -0.005
 -0.004  -0.000  -0.031   0.003  -0.026   0.015  -0.001   0.015
 -0.003   0.000   0.073  -0.027   0.003  -0.037   0.015  -0.001
  0.002  -0.001   0.016   0.093   0.016  -0.009  -0.045  -0.008
 -0.001   0.000   0.003  -0.026   0.077  -0.001   0.014  -0.038
  0.009  -0.002   0.030   0.002  -0.023  -0.016  -0.001   0.012
  0.000  -0.000  -0.003   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.001   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.002   0.004   0.003   0.000  -0.001
  0.003  -0.001  -0.000  -0.008  -0.002   0.001  -0.000   0.001
  0.000   0.000   0.004   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.001  -0.002
  0.003  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.001  -0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.002   0.004   0.004   0.000  -0.001
  0.002  -0.001  -0.000  -0.008  -0.002   0.002  -0.000   0.001
  0.000   0.000   0.004   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.001  -0.002
  0.003  -0.001   0.003   0.001   0.000   0.003  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.984  -0.041   0.002  -0.009   0.003  -0.000  -0.006   0.001   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.041   0.587   0.003  -0.142   0.033  -0.000   0.026  -0.005  -0.019  -0.024  -0.062   0.063  -0.036  -0.004  -0.007  -0.010
  0.002   0.003   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.014  -0.078   0.012  -0.033   0.019  -0.001  -0.006   0.002
 -0.009  -0.142  -0.003   2.005   0.003   0.002   0.003  -0.002  -0.032   0.006  -0.086  -0.006  -0.001  -0.004  -0.001  -0.006
  0.003   0.033  -0.007   0.003   2.020   0.005  -0.002  -0.007   0.003  -0.033  -0.034  -0.080   0.034  -0.001  -0.004  -0.002
 -0.000  -0.000  -0.008   0.002   0.005   0.007  -0.000  -0.001  -0.005   0.019  -0.004   0.012  -0.005  -0.001   0.003  -0.001
 -0.006   0.026   0.002   0.003  -0.002  -0.000   0.004   0.001   0.012  -0.005   0.021   0.005   0.001   0.002  -0.001   0.003
  0.001  -0.005   0.005  -0.002  -0.007  -0.001   0.001   0.006  -0.002   0.012   0.012   0.021  -0.009  -0.000   0.002   0.002
  0.008  -0.019   0.014  -0.032   0.003  -0.005   0.012  -0.002   0.356  -0.033   0.109   0.041   0.022   0.052  -0.006   0.019
  0.004  -0.024  -0.078   0.006  -0.033   0.019  -0.005   0.012  -0.033   0.336  -0.030   0.111   0.051  -0.006   0.050  -0.005
  0.012  -0.062   0.012  -0.086  -0.034  -0.004   0.021   0.012   0.109  -0.030   0.346   0.028   0.041   0.020  -0.005   0.047
 -0.005   0.063  -0.033  -0.006  -0.080   0.012   0.005   0.021   0.041   0.111   0.028   0.331   0.066   0.004   0.018   0.005
  0.001  -0.036   0.019  -0.001   0.034  -0.005   0.001  -0.009   0.022   0.051   0.041   0.066   0.474   0.004   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.052  -0.006   0.020   0.004   0.004   0.008  -0.001   0.003
  0.001  -0.007  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.006   0.050  -0.005   0.018   0.010  -0.001   0.008  -0.001
  0.001  -0.010   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.005   0.047   0.005   0.005   0.003  -0.001   0.007
 -0.000   0.009  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.004   0.018   0.005   0.048   0.012   0.000   0.003   0.001
 -0.002  -0.006   0.004   0.000   0.003  -0.001   0.000  -0.001   0.004   0.010   0.005   0.012   0.066   0.001   0.002   0.001
 -0.013   0.052  -0.023   0.026  -0.070   0.014  -0.014   0.008  -0.126   0.009  -0.153  -0.137  -0.275  -0.019  -0.000  -0.022
  0.034  -0.420  -0.001  -0.012  -0.002   0.015  -0.033  -0.005  -0.319   0.076  -0.154  -0.025   0.048  -0.050   0.016  -0.023
 -0.006   0.168  -0.148  -0.028   0.077   0.022   0.012  -0.039   0.019  -0.354   0.029  -0.239  -0.242   0.004  -0.060   0.005
  0.000   0.094   0.023  -0.150  -0.024  -0.009   0.018   0.002   0.160  -0.019  -0.113  -0.033  -0.025   0.024  -0.006  -0.017
  0.020  -0.240   0.080   0.061  -0.128  -0.040  -0.014   0.013  -0.053  -0.250  -0.022  -0.382  -0.271  -0.007  -0.040  -0.003
  0.002  -0.004   0.056  -0.000   0.079  -0.027   0.001  -0.028   0.041  -0.230  -0.015  -0.225  -0.227   0.006  -0.039  -0.002
 -0.018  -0.002   0.129   0.036  -0.002  -0.032  -0.019  -0.001  -0.155   0.184  -0.139   0.025   0.434  -0.027   0.032  -0.020
  0.013  -0.037   0.041  -0.031   0.080  -0.021   0.016  -0.011   0.180   0.005   0.157   0.159   0.294   0.024   0.002   0.024
 -0.037   0.456   0.003   0.003  -0.007  -0.017   0.037   0.009   0.349  -0.099   0.178   0.031  -0.045   0.056  -0.018   0.026
  0.008  -0.178   0.177   0.035  -0.093  -0.031  -0.015   0.045   0.010   0.420  -0.058   0.278   0.251  -0.002   0.070  -0.008
 -0.000  -0.080  -0.025   0.166   0.031   0.009  -0.021  -0.005  -0.192   0.029   0.152   0.023   0.018  -0.028   0.007   0.022
 -0.022   0.271  -0.093  -0.066   0.143   0.044   0.014  -0.016   0.084   0.273  -0.026   0.447   0.301   0.010   0.044  -0.000
 -0.003   0.015  -0.065   0.002  -0.094   0.029  -0.002   0.033  -0.029   0.280   0.008   0.268   0.233  -0.006   0.045   0.001
  0.018   0.005  -0.147  -0.041  -0.002   0.037   0.020   0.002   0.204  -0.203   0.131  -0.006  -0.533   0.033  -0.035   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0434: real time      0.0434
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7573: real time      0.7576
    STRESS:  cpu time      1.0815: real time      1.0817
    FORCOR:  cpu time      0.0209: real time      0.0209
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0020: real time      0.0020
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4934.34396  4641.95199-14592.74912    -4.55727    -0.99419   232.11303
  Hartree  9749.31179  9514.09746 -7484.88858    -4.13009    -0.80881   110.86289
  E(xc)   -1030.53676 -1031.27787 -1034.21611    -0.01119    -0.01197     0.74911
  Local  -19641.02879-19102.35250 17138.97603     8.72934     1.67413  -343.81430
  n-local  2082.56678  2085.92375  2095.08971    -0.05610     0.13020    -3.52249
  augment  -545.76138  -542.23209  -541.39349     0.04907     0.08483    -0.40238
  Kinetic  3928.76472  3905.09929  3902.66101     0.53780     0.06824     5.28317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.62903   -15.07933    -2.80991     0.56156     0.14244     1.26903
  in kB     -11.01972   -19.25709    -3.58840     0.71715     0.18190     1.62062
  external pressure =      -11.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.578E+02 -.863E+02 0.632E+03   0.556E+02 0.844E+02 -.626E+03   0.193E+01 0.256E+01 -.582E+01   0.704E-02 0.263E-01 -.154E-01
   -.104E+03 -.132E+03 -.611E+03   0.999E+02 0.132E+03 0.606E+03   0.459E+01 0.103E+00 0.511E+01   0.500E-02 0.193E-01 0.183E-01
   0.959E+02 -.829E+02 -.122E+02   -.930E+02 0.845E+02 0.964E+01   -.294E+01 -.152E+01 0.252E+01   -.101E-01 -.148E-01 0.178E-02
   -.548E+02 0.803E+02 0.627E+03   0.525E+02 -.786E+02 -.621E+03   0.201E+01 -.240E+01 -.569E+01   -.726E-02 0.201E-01 0.253E-01
   -.102E+03 0.120E+03 -.616E+03   0.971E+02 -.120E+03 0.611E+03   0.443E+01 0.312E+00 0.519E+01   -.364E-02 0.221E-01 -.888E-02
   0.958E+02 0.802E+02 -.112E+02   -.928E+02 -.819E+02 0.879E+01   -.309E+01 0.164E+01 0.214E+01   0.685E-02 -.265E-01 0.131E-01
   0.151E+02 -.180E+02 0.675E+03   -.144E+02 0.170E+02 -.668E+03   -.729E+00 0.610E+00 -.610E+01   0.943E-03 -.601E-01 -.201E-02
   0.301E+02 0.264E+02 -.569E+03   -.286E+02 -.266E+02 0.563E+03   -.183E+01 0.506E+00 0.563E+01   0.511E-03 -.648E-01 0.108E-01
   0.229E+02 0.193E+02 -.410E+02   -.229E+02 -.185E+02 0.383E+02   0.160E-01 -.103E+01 0.284E+01   -.607E-02 0.715E-01 0.369E-02
   0.203E+02 0.318E+02 0.671E+03   -.195E+02 -.306E+02 -.664E+03   -.909E+00 -.803E+00 -.595E+01   -.194E-02 -.616E-01 0.705E-02
   0.200E+02 -.171E+02 -.570E+03   -.189E+02 0.173E+02 0.564E+03   -.106E+01 -.280E+00 0.609E+01   0.699E-03 -.733E-01 0.395E-03
   0.123E+02 -.230E+02 -.539E+02   -.125E+02 0.221E+02 0.515E+02   0.367E+00 0.892E+00 0.243E+01   0.647E-02 0.769E-01 0.863E-02
   0.404E+01 -.516E+02 0.367E+03   -.353E+01 0.522E+02 -.366E+03   0.334E-01 -.958E+00 -.876E+00   0.125E-01 0.359E-01 -.388E-02
   0.110E+02 -.769E+02 -.352E+03   -.111E+02 0.764E+02 0.351E+03   0.448E-01 0.356E+00 0.244E+00   0.107E-01 0.409E-01 0.635E-02
   0.558E+01 -.756E+01 0.177E+02   -.579E+01 0.735E+01 -.175E+02   0.255E+00 0.158E+00 0.451E-01   -.148E-01 -.366E-01 0.386E-02
   0.129E+02 0.489E+02 0.363E+03   -.121E+02 -.497E+02 -.362E+03   -.390E+00 0.107E+01 -.681E+00   -.128E-01 0.368E-01 -.189E-02
   0.903E+01 0.744E+02 -.349E+03   -.908E+01 -.740E+02 0.349E+03   0.140E-01 -.152E+00 0.361E+00   -.808E-02 0.517E-01 0.576E-02
   0.379E+01 0.143E+02 0.174E+02   -.392E+01 -.140E+02 -.168E+02   0.170E+00 -.310E+00 -.666E+00   0.134E-01 -.471E-01 0.760E-02
   0.499E+02 0.372E+02 0.357E+03   -.509E+02 -.367E+02 -.356E+03   0.152E+01 0.202E-01 -.102E+00   0.228E-02 0.132E-01 0.202E-01
   0.920E+02 0.680E+02 -.370E+03   -.918E+02 -.685E+02 0.370E+03   -.468E-01 0.759E+00 0.587E+00   0.177E-01 -.324E-02 -.197E-01
   -.279E+02 0.339E+02 0.800E+01   0.283E+02 -.343E+02 -.812E+01   -.442E+00 0.576E+00 -.597E-01   -.235E-02 -.292E-01 0.161E-01
   0.513E+02 -.388E+02 0.359E+03   -.523E+02 0.383E+02 -.358E+03   0.153E+01 0.312E-01 -.321E+00   -.607E-02 0.959E-02 -.159E-01
   0.998E+02 -.693E+02 -.369E+03   -.992E+02 0.701E+02 0.369E+03   -.581E+00 -.114E+01 0.345E+00   -.105E-01 0.187E-02 0.141E-01
   -.250E+02 -.334E+02 0.165E+02   0.253E+02 0.338E+02 -.166E+02   -.334E+00 -.506E+00 -.423E-01   0.276E-03 -.123E-01 0.234E-02
   -.571E+02 -.502E+02 -.542E+02   0.566E+02 0.494E+02 0.543E+02   0.427E+00 0.861E+00 -.196E+00   0.245E-02 0.265E-01 0.108E-02
   -.208E+02 -.420E+02 0.310E+03   0.217E+02 0.428E+02 -.310E+03   -.165E+01 -.149E+01 -.142E+01   0.794E-02 -.183E-01 -.678E-02
   -.711E+02 -.724E+02 -.352E+03   0.704E+02 0.716E+02 0.352E+03   0.936E+00 0.824E+00 0.123E+00   0.115E-01 -.229E-01 0.779E-02
   -.514E+02 0.384E+02 -.534E+02   0.510E+02 -.378E+02 0.533E+02   0.348E+00 -.598E+00 0.113E+00   -.283E-02 0.366E-01 0.114E-01
   -.215E+02 0.449E+02 0.308E+03   0.224E+02 -.457E+02 -.307E+03   -.162E+01 0.147E+01 -.137E+01   -.140E-02 -.323E-01 0.128E-01
   -.617E+02 0.836E+02 -.348E+03   0.613E+02 -.823E+02 0.348E+03   0.450E+00 -.129E+01 0.203E+00   -.121E-01 -.367E-01 -.871E-02
 -----------------------------------------------------------------------------------------------
   -.346E+01 -.221E+00 -.478E+01   -.639E-13 0.185E-12 0.000E+00   0.345E+01 0.272E+00 0.466E+01   0.630E-02 -.506E-01 0.115E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.262543      0.639486      0.417763
      1.68263      4.36751      4.39112         0.058636     -0.019077      0.148530
      5.58588      3.25166      2.29456        -0.012296      0.074673     -0.010295
      5.59290     10.85131      0.43811        -0.296270     -0.652694      0.477796
      5.37781     10.89594      4.42402         0.013255      0.100075     -0.103493
      1.87543     12.08925      2.31266        -0.082620     -0.098804     -0.208410
      0.94817      0.63679      0.43811        -0.006668     -0.451982      0.671405
      0.69586      0.53868      4.22397        -0.287543      0.253219     -0.044448
      6.43810      7.14027      2.25579        -0.073898     -0.084055      0.159078
      4.66562     14.69641      0.43811        -0.083823      0.333417      0.732626
      4.39803     14.81551      4.20973         0.090033     -0.194643      0.083996
      2.68591      8.20266      2.30293         0.127526      0.048171      0.023530
      1.06958      7.21918      0.43811         0.553202     -0.355693     -0.097866
      1.02428      6.98580      4.19256        -0.014550     -0.091226     -0.124730
      6.17454      0.48779      2.28395         0.031342     -0.083928      0.256858
      4.78703      8.11402      0.43811         0.383104      0.382849     -0.037832
      4.75941      8.26592      4.17597        -0.043952      0.290262     -0.008111
      2.44852     14.87125      2.33190         0.055775     -0.021915     -0.092105
      2.71433     10.43072      0.43811         0.526079      0.506967      0.141808
      2.76226     11.40583      4.78084         0.232891      0.194510      0.042513
      4.72037     12.59280      2.34704        -0.085481      0.168747     -0.161997
      6.43178      4.90248      0.43811         0.517020     -0.469109      0.042840
      6.53680      3.89705      4.78954        -0.014345     -0.371522     -0.051100
      0.98147      2.72218      2.31363         0.007850     -0.096654     -0.140627
      3.55544      5.28342      2.49569        -0.015948      0.017630     -0.118591
      3.75909      2.19525      0.43811        -0.748557     -0.646706     -0.947645
      2.85683      1.69666      5.33096         0.194210     -0.013119     -0.118215
      7.29061     10.00995      2.47469        -0.076960      0.083019      0.035270
      0.04164     13.13795      0.43811        -0.724028      0.639662     -0.921830
     -0.81494     13.68736      5.27202         0.038558     -0.081560     -0.046716
 -----------------------------------------------------------------------------------
    total drift:                               -0.000635      0.000321     -0.000630


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.20132061 eV

  energy  without entropy=     -189.71276320  energy(sigma->0) =     -190.03846814
 
 d Force = 0.5389993E-01[ 0.435E-01, 0.643E-01]  d Energy = 0.5420873E-01-0.309E-03
 d Force = 0.1346392E+03[ 0.132E+03, 0.137E+03]  d Ewald  = 0.1346108E+03 0.285E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0247: real time      0.0247


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.62903      0.56156      1.26903
      0.56156    -15.07933      0.14244
      1.26903      0.14244     -2.80991
  FORCES: max atom, RMS     0.385715    0.181166
  FORCE total and by dimension    0.992288    0.371522
  Stress total and by dimension   17.709716   15.079328


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0180
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1962: real time      0.1963
     LOOP+:  cpu time    134.3539: real time    135.3048


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0173: real time      2.0182
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0879: real time      2.0894

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.6161859E+01  (-0.6701688E+02)
 number of electron     251.9999990 magnetization 
 augmentation part      -27.7632548 magnetization 

 Broyden mixing:
  rms(total) = 0.78823E+01    rms(broyden)= 0.78823E+01
  rms(prec ) = 0.78954E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11526.47292373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.71690704
  PAW double counting   =     19580.22857299   -19248.38854821
  entropy T*S    EENTRO =        -0.49746520
  eigenvalues    EBANDS =     -2259.60937114
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -184.03946861 eV

  energy without entropy =     -183.54200341  energy(sigma->0) =     -183.87364687


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8508: real time      2.8526
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9208: real time      2.9340

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.1723129E+02  (-0.1257333E+02)
 number of electron     251.9999979 magnetization 
 augmentation part      -26.0764615 magnetization 

 Broyden mixing:
  rms(total) = 0.68840E+01    rms(broyden)= 0.68838E+01
  rms(prec ) = 0.91595E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5543
  0.5543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11533.77252376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.52944178
  PAW double counting   =     20779.15724910   -20447.46713247
  entropy T*S    EENTRO =         0.18274989
  eigenvalues    EBANDS =     -2269.88390730
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -201.27076310 eV

  energy without entropy =     -201.45351299  energy(sigma->0) =     -201.33167973


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8468: real time      2.8783
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9162: real time      2.9596

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.6365486E+02  (-0.1899028E+03)
 number of electron     252.0000010 magnetization 
 augmentation part       -4.1808560 magnetization 

 Broyden mixing:
  rms(total) = 0.11048E+02    rms(broyden)= 0.11048E+02
  rms(prec ) = 0.15913E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3764
  0.6009  0.1518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11518.84676304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.02528598
  PAW double counting   =     20688.17966404   -20359.10639184
  entropy T*S    EENTRO =        -0.00760811
  eigenvalues    EBANDS =     -2346.15317347
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -264.92562679 eV

  energy without entropy =     -264.91801869  energy(sigma->0) =     -264.92309076


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0333
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8902: real time      2.8921
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9611: real time      2.9750

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.3629678E+02  (-0.1471483E+03)
 number of electron     251.9999992 magnetization 
 augmentation part      -14.1980765 magnetization 

 Broyden mixing:
  rms(total) = 0.82789E+01    rms(broyden)= 0.82786E+01
  rms(prec ) = 0.10321E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3219
  0.6233  0.2025  0.1399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11588.75580454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.54059709
  PAW double counting   =     20696.45809476   -20373.94240323
  entropy T*S    EENTRO =        -0.01249383
  eigenvalues    EBANDS =     -2233.90019735
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -228.62884745 eV

  energy without entropy =     -228.61635362  energy(sigma->0) =     -228.62468284


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0318: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6986: real time      2.6994
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.7808: real time      2.7824

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.3581465E+01  (-0.7292910E+02)
 number of electron     252.0000000 magnetization 
 augmentation part      -22.7334442 magnetization 

 Broyden mixing:
  rms(total) = 0.64072E+01    rms(broyden)= 0.64070E+01
  rms(prec ) = 0.82267E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3053
  0.6495  0.2177  0.2177  0.1365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11633.76288489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.76646818
  PAW double counting   =     20762.63538573   -20445.39608265
  entropy T*S    EENTRO =        -0.14477737
  eigenvalues    EBANDS =     -2187.29178134
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.21031267 eV

  energy without entropy =     -232.06553530  energy(sigma->0) =     -232.16205355


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0318: real time      0.0327
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.9176: real time      2.9191
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0002: real time      3.0027

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.1053927E+02  (-0.3925055E+02)
 number of electron     251.9999986 magnetization 
 augmentation part      -26.4214133 magnetization 

 Broyden mixing:
  rms(total) = 0.53324E+01    rms(broyden)= 0.53321E+01
  rms(prec ) = 0.70222E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2877
  0.6144  0.2635  0.2635  0.1854  0.1117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11637.97303752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.75587398
  PAW double counting   =     20770.83988507   -20454.76949966
  entropy T*S    EENTRO =        -0.23101689
  eigenvalues    EBANDS =     -2171.27660311
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -221.67103847 eV

  energy without entropy =     -221.44002159  energy(sigma->0) =     -221.59403285


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6263: real time      2.6274
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.6986: real time      2.7106

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.1528999E+01  (-0.3175873E+02)
 number of electron     251.9999972 magnetization 
 augmentation part      -27.8975430 magnetization 

 Broyden mixing:
  rms(total) = 0.66642E+01    rms(broyden)= 0.66641E+01
  rms(prec ) = 0.87955E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2630
  0.5866  0.3034  0.3034  0.1790  0.1027  0.1027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11633.25937782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.71884496
  PAW double counting   =     20708.07760383   -20391.25805360
  entropy T*S    EENTRO =        -0.05917840
  eigenvalues    EBANDS =     -2175.34523844
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -220.14203981 eV

  energy without entropy =     -220.08286141  energy(sigma->0) =     -220.12231368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8723: real time      2.8739
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9424: real time      2.9546

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.8512615E+01  (-0.3023935E+02)
 number of electron     251.9999986 magnetization 
 augmentation part      -26.9633071 magnetization 

 Broyden mixing:
  rms(total) = 0.84691E+01    rms(broyden)= 0.84690E+01
  rms(prec ) = 0.10841E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2708
  0.4757  0.4757  0.4839  0.1686  0.1019  0.1019  0.0881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11623.41216121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.68543947
  PAW double counting   =     20654.76315997   -20337.15093485
  entropy T*S    EENTRO =        -0.01576113
  eigenvalues    EBANDS =     -2194.50775666
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -228.65465475 eV

  energy without entropy =     -228.63889362  energy(sigma->0) =     -228.64940104


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0329
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7891: real time      2.7898
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0440: real time      0.0442
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8606: real time      2.8732

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.2158759E+02  (-0.8263176E+01)
 number of electron     251.9999989 magnetization 
 augmentation part      -31.7470315 magnetization 

 Broyden mixing:
  rms(total) = 0.27420E+01    rms(broyden)= 0.27417E+01
  rms(prec ) = 0.35644E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2564
  0.4946  0.4471  0.4471  0.1857  0.1857  0.1036  0.1036  0.0834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11584.26044759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.60913582
  PAW double counting   =     20512.97769238   -20193.32337599
  entropy T*S    EENTRO =        -0.07703148
  eigenvalues    EBANDS =     -2213.97639984
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -207.06706705 eV

  energy without entropy =     -206.99003557  energy(sigma->0) =     -207.04138989


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8819: real time      2.8978
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9525: real time      2.9779

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.3342907E+01  (-0.2170879E+01)
 number of electron     251.9999988 magnetization 
 augmentation part      -30.8046903 magnetization 

 Broyden mixing:
  rms(total) = 0.35429E+01    rms(broyden)= 0.35428E+01
  rms(prec ) = 0.45711E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2331
  0.4971  0.4411  0.4411  0.1881  0.1881  0.1045  0.1045  0.0826  0.0505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11569.20238659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40648368
  PAW double counting   =     20485.32103906   -20164.57644820
  entropy T*S    EENTRO =        -0.22028779
  eigenvalues    EBANDS =     -2226.43592030
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -203.72416047 eV

  energy without entropy =     -203.50387268  energy(sigma->0) =     -203.65073120


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0775: real time      3.0784
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1486: real time      3.1611

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.6800992E+00  (-0.1487403E+01)
 number of electron     251.9999985 magnetization 
 augmentation part      -31.7362336 magnetization 

 Broyden mixing:
  rms(total) = 0.24568E+01    rms(broyden)= 0.24566E+01
  rms(prec ) = 0.32101E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2239
  0.5019  0.4461  0.4461  0.1926  0.1926  0.1083  0.1083  0.1052  0.0885  0.0498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11565.76506887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.36279898
  PAW double counting   =     20479.87445906   -20158.87396062
  entropy T*S    EENTRO =        -0.06708540
  eigenvalues    EBANDS =     -2229.55856406
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -203.04406126 eV

  energy without entropy =     -202.97697586  energy(sigma->0) =     -203.02169946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0297: real time      0.0301
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9511: real time      2.9602
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0302: real time      3.0397

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.2039372E+01  (-0.1717611E+01)
 number of electron     251.9999996 magnetization 
 augmentation part      -30.5531690 magnetization 

 Broyden mixing:
  rms(total) = 0.26631E+01    rms(broyden)= 0.26628E+01
  rms(prec ) = 0.34306E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2137
  0.4989  0.4516  0.4516  0.2001  0.2001  0.1388  0.1041  0.1041  0.0949  0.0554
  0.0508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11559.77131079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24198342
  PAW double counting   =     20459.38685921   -20137.52883736
  entropy T*S    EENTRO =        -0.05759806
  eigenvalues    EBANDS =     -2234.25914541
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -201.00468934 eV

  energy without entropy =     -200.94709128  energy(sigma->0) =     -200.98548999


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0306
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.8631: real time      2.8681
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9350: real time      2.9499

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.8030625E+00  (-0.1678795E+01)
 number of electron     251.9999980 magnetization 
 augmentation part      -30.7072651 magnetization 

 Broyden mixing:
  rms(total) = 0.22177E+01    rms(broyden)= 0.22175E+01
  rms(prec ) = 0.27571E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2207
  0.5088  0.5088  0.5036  0.2163  0.2163  0.1899  0.1012  0.1012  0.0980  0.0980
  0.0530  0.0530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11556.57194684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.17408897
  PAW double counting   =     20444.12517268   -20121.69115466
  entropy T*S    EENTRO =        -0.09823323
  eigenvalues    EBANDS =     -2237.12291344
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -200.20162687 eV

  energy without entropy =     -200.10339364  energy(sigma->0) =     -200.16888246


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0314: real time      0.0319
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7766: real time      2.7779
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8576: real time      2.8594

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.7489525E+00  (-0.1212997E+01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.1575754 magnetization 

 Broyden mixing:
  rms(total) = 0.53091E+01    rms(broyden)= 0.53090E+01
  rms(prec ) = 0.70673E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2330
  0.5817  0.5817  0.5074  0.3152  0.3152  0.1903  0.1017  0.1017  0.0846  0.0860
  0.0860  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11550.13199444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06202766
  PAW double counting   =     20414.36787650   -20090.89446471
  entropy T*S    EENTRO =         0.02652135
  eigenvalues    EBANDS =     -2245.36390535
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -200.95057933 eV

  energy without entropy =     -200.97710068  energy(sigma->0) =     -200.95941978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0303
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      2.8779: real time      2.8831
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9478: real time      2.9633

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.1203600E+01  (-0.2834725E+01)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.0768757 magnetization 

 Broyden mixing:
  rms(total) = 0.41241E+01    rms(broyden)= 0.41238E+01
  rms(prec ) = 0.55951E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2237
  0.6198  0.6198  0.5127  0.3004  0.3004  0.1885  0.1045  0.1045  0.0846  0.0846
  0.0819  0.0526  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11546.72070185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04490990
  PAW double counting   =     20372.40782443   -20048.02897316
  entropy T*S    EENTRO =         0.02118113
  eigenvalues    EBANDS =     -2248.45457957
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -199.74697947 eV

  energy without entropy =     -199.76816059  energy(sigma->0) =     -199.75403984


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0309: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9320: real time      2.9866
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0129: real time      3.0682

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.1558622E+01  (-0.1168087E+01)
 number of electron     251.9999981 magnetization 
 augmentation part      -28.2150522 magnetization 

 Broyden mixing:
  rms(total) = 0.35920E+01    rms(broyden)= 0.35918E+01
  rms(prec ) = 0.48143E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2303
  0.6936  0.6936  0.5218  0.2552  0.2552  0.2469  0.1861  0.1173  0.1173  0.0823
  0.0823  0.0785  0.0475  0.0386  0.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11541.78827703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.99054695
  PAW double counting   =     20349.79525837   -20024.81543736
  entropy T*S    EENTRO =        -0.20322975
  eigenvalues    EBANDS =     -2252.15057865
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -198.18835781 eV

  energy without entropy =     -197.98512806  energy(sigma->0) =     -198.12061456


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0310
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8621: real time      2.8652
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9329: real time      2.9469

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.1159994E+01  (-0.9219232E+00)
 number of electron     251.9999983 magnetization 
 augmentation part      -27.8380039 magnetization 

 Broyden mixing:
  rms(total) = 0.34413E+01    rms(broyden)= 0.34411E+01
  rms(prec ) = 0.44857E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2288
  0.7311  0.7311  0.5239  0.2724  0.2724  0.2177  0.2177  0.1181  0.1069  0.1069
  0.0814  0.0814  0.0685  0.0539  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11534.35325932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.90789661
  PAW double counting   =     20312.50665288   -19986.45852072
  entropy T*S    EENTRO =        -0.17934787
  eigenvalues    EBANDS =     -2259.43514531
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -197.02836407 eV

  energy without entropy =     -196.84901620  energy(sigma->0) =     -196.96858145


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0285
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9892: real time      2.9906
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0439
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0596: real time      3.0694

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.1667256E+01  (-0.5119860E+00)
 number of electron     251.9999984 magnetization 
 augmentation part      -28.2481182 magnetization 

 Broyden mixing:
  rms(total) = 0.26063E+01    rms(broyden)= 0.26061E+01
  rms(prec ) = 0.33719E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2261
  0.7155  0.7155  0.5146  0.2972  0.2972  0.2662  0.1737  0.1244  0.1244  0.1240
  0.1240  0.0823  0.0823  0.0744  0.0508  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11530.16133376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.90713651
  PAW double counting   =     20268.43791182   -19941.86010240
  entropy T*S    EENTRO =        -0.22136786
  eigenvalues    EBANDS =     -2262.44671190
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.36110794 eV

  energy without entropy =     -195.13974008  energy(sigma->0) =     -195.28731866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0319: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0096: real time      3.0110
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0933: real time      3.0950

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.2609351E+00  (-0.4764290E+00)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.5798687 magnetization 

 Broyden mixing:
  rms(total) = 0.26062E+01    rms(broyden)= 0.26060E+01
  rms(prec ) = 0.33272E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2269
  0.7516  0.7516  0.5115  0.3166  0.3166  0.2141  0.2141  0.1585  0.1585  0.1151
  0.1151  0.0978  0.0825  0.0825  0.0682  0.0525  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11532.39477721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95383697
  PAW double counting   =     20265.60837261   -19939.21284118
  entropy T*S    EENTRO =        -0.29839187
  eigenvalues    EBANDS =     -2259.73973184
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.10017287 eV

  energy without entropy =     -194.80178100  energy(sigma->0) =     -195.00070891


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9988: real time      3.0005
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0680: real time      3.0797

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.6813449E+00  (-0.4692358E+00)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.6579568 magnetization 

 Broyden mixing:
  rms(total) = 0.19839E+01    rms(broyden)= 0.19838E+01
  rms(prec ) = 0.24601E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2280
  0.7838  0.7838  0.5030  0.3434  0.3434  0.2178  0.2178  0.1630  0.1630  0.1259
  0.1259  0.0978  0.0978  0.0822  0.0822  0.0722  0.0519  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11530.74439064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95940027
  PAW double counting   =     20239.19141458   -19912.36460734
  entropy T*S    EENTRO =        -0.29874678
  eigenvalues    EBANDS =     -2261.14525777
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.41882802 eV

  energy without entropy =     -194.12008124  energy(sigma->0) =     -194.31924576


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0313: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0085: real time      3.0096
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0894: real time      3.0910

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.4786736E+00  (-0.1975739E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.9221454 magnetization 

 Broyden mixing:
  rms(total) = 0.17453E+01    rms(broyden)= 0.17453E+01
  rms(prec ) = 0.21782E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2385
  0.8592  0.8592  0.4864  0.3345  0.3345  0.2910  0.2910  0.1718  0.1718  0.1439
  0.1207  0.1207  0.1096  0.1096  0.0825  0.0825  0.0716  0.0520  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11529.21092067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95960690
  PAW double counting   =     20228.02720379   -19900.89935917
  entropy T*S    EENTRO =        -0.25047400
  eigenvalues    EBANDS =     -2262.54957097
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.94015446 eV

  energy without entropy =     -193.68968046  energy(sigma->0) =     -193.85666313


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8359: real time      2.8373
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9086: real time      2.9202

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.6017935E+00  (-0.1057474E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.6771294 magnetization 

 Broyden mixing:
  rms(total) = 0.16534E+01    rms(broyden)= 0.16533E+01
  rms(prec ) = 0.20232E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2668
  0.9918  0.9918  0.4848  0.4419  0.4419  0.3308  0.3308  0.2732  0.1671  0.1671
  0.1846  0.1097  0.1097  0.1062  0.1062  0.0825  0.0825  0.0720  0.0520  0.0387
  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11527.09436871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95628996
  PAW double counting   =     20209.76546234   -19882.01661418
  entropy T*S    EENTRO =        -0.37073557
  eigenvalues    EBANDS =     -2264.56175442
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.33836092 eV

  energy without entropy =     -192.96762535  energy(sigma->0) =     -193.21478239


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7847: real time      2.7893
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8556: real time      2.8720

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.1033075E+01  (-0.1071398E+00)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.4635341 magnetization 

 Broyden mixing:
  rms(total) = 0.17468E+01    rms(broyden)= 0.17468E+01
  rms(prec ) = 0.21692E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2917
  1.1640  1.1640  0.5429  0.5429  0.4766  0.3253  0.3253  0.2817  0.2817  0.1658
  0.1658  0.1800  0.1093  0.1093  0.1080  0.1080  0.0825  0.0825  0.0720  0.0520
  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11524.73421979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.94171666
  PAW double counting   =     20172.89631288   -19844.15044858
  entropy T*S    EENTRO =        -0.43582388
  eigenvalues    EBANDS =     -2266.80618309
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.30528614 eV

  energy without entropy =     -191.86946226  energy(sigma->0) =     -192.16001151


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8257: real time      2.8297
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8981: real time      2.9133

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.7500294E+00  (-0.6276336E-01)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.4273652 magnetization 

 Broyden mixing:
  rms(total) = 0.16721E+01    rms(broyden)= 0.16721E+01
  rms(prec ) = 0.21005E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3165
  1.3459  1.3459  0.6252  0.6252  0.4581  0.3252  0.3252  0.3428  0.3428  0.2246
  0.1656  0.1656  0.1879  0.1095  0.1095  0.1073  0.1073  0.0825  0.0825  0.0720
  0.0520  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11523.12783861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.93231697
  PAW double counting   =     20140.66487194   -19811.19872077
  entropy T*S    EENTRO =        -0.44328963
  eigenvalues    EBANDS =     -2268.36595628
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.55525672 eV

  energy without entropy =     -191.11196709  energy(sigma->0) =     -191.40749351


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6859: real time      2.6870
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7571: real time      2.7682

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.8512643E+00  (-0.1081352E+00)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.1485779 magnetization 

 Broyden mixing:
  rms(total) = 0.15635E+01    rms(broyden)= 0.15635E+01
  rms(prec ) = 0.19668E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3317
  1.4585  1.4585  0.6609  0.6609  0.4369  0.3889  0.3889  0.3321  0.3321  0.2627
  0.2627  0.1660  0.1660  0.1862  0.1094  0.1094  0.1074  0.1074  0.0825  0.0825
  0.0720  0.0520  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11519.87676697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.89280955
  PAW double counting   =     20099.45214099   -19768.99403679
  entropy T*S    EENTRO =        -0.50229032
  eigenvalues    EBANDS =     -2271.65920851
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.70399239 eV

  energy without entropy =     -190.20170207  energy(sigma->0) =     -190.53656228


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8474: real time      2.8487
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9195: real time      2.9318

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.4329105E+00  (-0.1207299E+00)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.2699756 magnetization 

 Broyden mixing:
  rms(total) = 0.11332E+01    rms(broyden)= 0.11331E+01
  rms(prec ) = 0.13403E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3401
  1.5105  1.5105  0.6875  0.6875  0.4447  0.4447  0.3334  0.3334  0.3598  0.3598
  0.3062  0.1659  0.1659  0.2035  0.1902  0.1094  0.1094  0.1074  0.1074  0.0825
  0.0825  0.0720  0.0520  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11518.77157770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.88086883
  PAW double counting   =     20067.97328900   -19737.02633271
  entropy T*S    EENTRO =        -0.47900510
  eigenvalues    EBANDS =     -2272.83168389
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.27108192 eV

  energy without entropy =     -189.79207682  energy(sigma->0) =     -190.11141355


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0310
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0886: real time      3.0926
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0438
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1600: real time      3.1740

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.1711633E-01  (-0.7700651E-01)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.2543267 magnetization 

 Broyden mixing:
  rms(total) = 0.95961E+00    rms(broyden)= 0.95952E+00
  rms(prec ) = 0.10949E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3353
  1.4944  1.4944  0.6722  0.6722  0.4663  0.4663  0.3330  0.3330  0.3779  0.3779
  0.2564  0.2564  0.1658  0.1658  0.1932  0.1932  0.1094  0.1094  0.1074  0.1074
  0.0825  0.0825  0.0720  0.0520  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11518.78656001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.87067028
  PAW double counting   =     20044.87750930   -19713.80117715
  entropy T*S    EENTRO =        -0.46088277
  eigenvalues    EBANDS =     -2272.93688488
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25396558 eV

  energy without entropy =     -189.79308281  energy(sigma->0) =     -190.10033799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0298
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9612: real time      2.9630
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0328: real time      3.0436

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.2423016E-01  (-0.9621404E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3449411 magnetization 

 Broyden mixing:
  rms(total) = 0.92770E+00    rms(broyden)= 0.92760E+00
  rms(prec ) = 0.10286E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3733
  1.5961  1.5961  0.8404  0.8404  0.6348  0.6348  0.4397  0.4048  0.4048  0.3316
  0.3316  0.2635  0.2635  0.1659  0.1659  0.1832  0.1832  0.1094  0.1094  0.1074
  0.1074  0.0825  0.0825  0.0720  0.0520  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11519.65266919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.87757800
  PAW double counting   =     20034.15972548   -19703.27412321
  entropy T*S    EENTRO =        -0.50070605
  eigenvalues    EBANDS =     -2271.87136042
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.27819575 eV

  energy without entropy =     -189.77748969  energy(sigma->0) =     -190.11129373


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8732: real time      2.8743
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9449: real time      2.9574

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.2843462E-01  (-0.7368312E-01)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.2842860 magnetization 

 Broyden mixing:
  rms(total) = 0.81695E+00    rms(broyden)= 0.81678E+00
  rms(prec ) = 0.89661E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3878
  1.6296  1.6296  0.9601  0.9601  0.6719  0.6719  0.4382  0.4382  0.4025  0.4025
  0.3316  0.3316  0.2524  0.2524  0.1659  0.1659  0.1770  0.1770  0.1094  0.1094
  0.1074  0.1074  0.0825  0.0825  0.0720  0.0520  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11519.30276326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.86192263
  PAW double counting   =     19974.64826060   -19643.48342981
  entropy T*S    EENTRO =        -0.46334402
  eigenvalues    EBANDS =     -2272.49376692
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.24976113 eV

  energy without entropy =     -189.78641710  energy(sigma->0) =     -190.09531312


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0310
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8818: real time      2.8861
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9529: real time      2.9683

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.5312956E-02  (-0.3768992E-01)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.2760379 magnetization 

 Broyden mixing:
  rms(total) = 0.81231E+00    rms(broyden)= 0.81229E+00
  rms(prec ) = 0.92442E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4328
  1.7165  1.7165  1.3055  1.3055  0.7098  0.7098  0.5861  0.5861  0.4212  0.4212
  0.4064  0.3317  0.3317  0.2583  0.2583  0.1659  0.1659  0.1779  0.1779  0.1094
  0.1094  0.1074  0.1074  0.0825  0.0825  0.0720  0.0520  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11519.49317613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.86637798
  PAW double counting   =     19937.82914757   -19606.59605830
  entropy T*S    EENTRO =        -0.49108330
  eigenvalues    EBANDS =     -2272.35364155
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25507408 eV

  energy without entropy =     -189.76399078  energy(sigma->0) =     -190.09137965


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9508: real time      2.9588
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0236: real time      3.0415

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.2877437E+00  (-0.3070695E+00)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3187527 magnetization 

 Broyden mixing:
  rms(total) = 0.11855E+01    rms(broyden)= 0.11854E+01
  rms(prec ) = 0.15610E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4568
  1.7565  1.7565  1.5922  1.5922  0.7377  0.7377  0.5855  0.5855  0.4998  0.4058
  0.4058  0.3317  0.3317  0.3793  0.2599  0.2599  0.1659  0.1659  0.1779  0.1779
  0.1094  0.1094  0.0825  0.0825  0.1074  0.1074  0.0720  0.0520  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11520.86836071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.89942382
  PAW double counting   =     19868.66209372   -19537.71293035
  entropy T*S    EENTRO =        -0.41491115
  eigenvalues    EBANDS =     -2271.09149278
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.54281780 eV

  energy without entropy =     -190.12790665  energy(sigma->0) =     -190.40451408


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0303: real time      0.0307
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.6126: real time      2.6396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0436
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.6930: real time      2.7207

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.2621993E+00  (-0.7424082E-01)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.2329681 magnetization 

 Broyden mixing:
  rms(total) = 0.97920E+00    rms(broyden)= 0.97913E+00
  rms(prec ) = 0.12405E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4650
  1.9463  1.9463  1.5588  1.5588  0.7523  0.7523  0.6035  0.6035  0.5046  0.4074
  0.4074  0.3316  0.3316  0.3564  0.3564  0.2552  0.2552  0.1659  0.1659  0.1780
  0.1780  0.1094  0.1094  0.1074  0.1074  0.0825  0.0825  0.0720  0.0520  0.0387
  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11519.92060752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.89192091
  PAW double counting   =     19786.54275461   -19455.06538073
  entropy T*S    EENTRO =        -0.46178489
  eigenvalues    EBANDS =     -2272.25088058
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.28061854 eV

  energy without entropy =     -189.81883364  energy(sigma->0) =     -190.12669024


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0301
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7997: real time      2.8069
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8722: real time      2.8891

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.1120285E+00  (-0.1079910E+00)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.1283233 magnetization 

 Broyden mixing:
  rms(total) = 0.13815E+01    rms(broyden)= 0.13813E+01
  rms(prec ) = 0.18322E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4661
  1.9956  1.9956  1.5776  1.5776  0.7575  0.7575  0.6467  0.6467  0.4394  0.4394
  0.4234  0.4234  0.3316  0.3316  0.2872  0.2872  0.2557  0.2557  0.1659  0.1659
  0.1779  0.1779  0.1094  0.1094  0.0825  0.0825  0.1074  0.1074  0.0720  0.0520
  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11519.66063880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.88794327
  PAW double counting   =     19738.49757117   -19406.84809162
  entropy T*S    EENTRO =        -0.41740252
  eigenvalues    EBANDS =     -2272.83538824
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.39264708 eV

  energy without entropy =     -189.97524456  energy(sigma->0) =     -190.25351290


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9417: real time      2.9432
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0137: real time      3.0252

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1014791E+00  (-0.1384111E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.2906995 magnetization 

 Broyden mixing:
  rms(total) = 0.77420E+00    rms(broyden)= 0.77396E+00
  rms(prec ) = 0.10078E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4859
  2.1774  2.1774  1.5783  1.5783  0.8119  0.8119  0.7085  0.7085  0.5266  0.5266
  0.3316  0.3316  0.3983  0.3983  0.3979  0.2858  0.2858  0.2564  0.2564  0.1659
  0.1659  0.1779  0.1779  0.1094  0.1094  0.0825  0.0825  0.1074  0.1074  0.0720
  0.0520  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11520.41020424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.91123459
  PAW double counting   =     19715.11392456   -19383.66223406
  entropy T*S    EENTRO =        -0.47270259
  eigenvalues    EBANDS =     -2271.75454592
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.29116801 eV

  energy without entropy =     -189.81846542  energy(sigma->0) =     -190.13360048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0302
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.7746: real time      2.7795
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0621: real time      0.0644
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8643: real time      2.8814

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.2400536E-02  (-0.3397915E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.4198574 magnetization 

 Broyden mixing:
  rms(total) = 0.72273E+00    rms(broyden)= 0.72269E+00
  rms(prec ) = 0.98249E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5086
  3.1871  1.6766  1.5606  1.5606  0.9461  0.9461  0.7028  0.7028  0.5582  0.5582
  0.4315  0.4315  0.3316  0.3316  0.3707  0.3707  0.3149  0.3149  0.2542  0.2542
  0.1659  0.1659  0.1779  0.1779  0.1094  0.1094  0.0825  0.0825  0.1074  0.1074
  0.0720  0.0520  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.12503524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.92904915
  PAW double counting   =     19644.92721249   -19313.51112854
  entropy T*S    EENTRO =        -0.45793268
  eigenvalues    EBANDS =     -2271.03909338
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.29356855 eV

  energy without entropy =     -189.83563586  energy(sigma->0) =     -190.14092432


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0312
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.8957: real time      2.9452
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9685: real time      3.0288

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.1448366E+00  (-0.7731454E-01)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.0644127 magnetization 

 Broyden mixing:
  rms(total) = 0.19567E+01    rms(broyden)= 0.19565E+01
  rms(prec ) = 0.26007E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5012
  3.3604  1.5695  1.5695  1.5270  0.9813  0.9813  0.7073  0.7073  0.5912  0.5912
  0.4238  0.4238  0.3316  0.3316  0.3517  0.3517  0.3188  0.3188  0.2526  0.2526
  0.1659  0.1659  0.1779  0.1779  0.1094  0.1094  0.0825  0.0825  0.1074  0.1074
  0.0720  0.0520  0.0387  0.0387  0.1123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.03121280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.93124262
  PAW double counting   =     19576.76286349   -19245.06053026
  entropy T*S    EENTRO =        -0.40892916
  eigenvalues    EBANDS =     -2271.61519871
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43840517 eV

  energy without entropy =     -190.02947601  energy(sigma->0) =     -190.30209545


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0294: real time      0.0298
    SETDIJ:  cpu time      0.0046: real time      0.0057
     EDDAV:  cpu time      2.8443: real time      2.8528
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9246: real time      2.9347

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.1550371E+00  (-0.1283411E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3166934 magnetization 

 Broyden mixing:
  rms(total) = 0.63070E+00    rms(broyden)= 0.63051E+00
  rms(prec ) = 0.82744E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4945
  3.4349  1.5717  1.5717  1.4834  1.0091  1.0091  0.7076  0.7076  0.5897  0.5897
  0.4215  0.4215  0.3316  0.3316  0.3583  0.3583  0.3167  0.3167  0.2534  0.2534
  0.1659  0.1659  0.1779  0.1779  0.0825  0.0825  0.1094  0.1094  0.1074  0.1074
  0.0720  0.0520  0.0387  0.0387  0.1392  0.1392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.42004040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.94458933
  PAW double counting   =     19574.74891269   -19243.22065708
  entropy T*S    EENTRO =        -0.48859854
  eigenvalues    EBANDS =     -2270.83093368
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.28336802 eV

  energy without entropy =     -189.79476949  energy(sigma->0) =     -190.12050184


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0296: real time      0.0300
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9478: real time      2.9493
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0287: real time      3.0306

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.1504658E-01  (-0.2846303E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3324347 magnetization 

 Broyden mixing:
  rms(total) = 0.65957E+00    rms(broyden)= 0.65949E+00
  rms(prec ) = 0.86326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5094
  3.6302  1.5777  1.5777  1.3781  1.1673  1.1673  0.7261  0.7261  0.6438  0.6438
  0.4605  0.4605  0.3316  0.3316  0.4044  0.4044  0.3287  0.2946  0.2946  0.2555
  0.2555  0.1659  0.1659  0.1779  0.1779  0.1853  0.1094  0.1094  0.0825  0.0825
  0.1074  0.1074  0.0720  0.0520  0.0387  0.0387  0.1166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.52652057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.94660773
  PAW double counting   =     19567.95284021   -19236.44017821
  entropy T*S    EENTRO =        -0.49357239
  eigenvalues    EBANDS =     -2270.69085788
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26832145 eV

  energy without entropy =     -189.77474906  energy(sigma->0) =     -190.10379732


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1788: real time      3.1801
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.2505: real time      3.2634

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) : 0.2634082E-02  (-0.6473345E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.4245413 magnetization 

 Broyden mixing:
  rms(total) = 0.51305E+00    rms(broyden)= 0.51295E+00
  rms(prec ) = 0.70266E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5151
  3.7276  1.5804  1.5804  1.3592  1.2270  1.2270  0.7339  0.7339  0.6571  0.6571
  0.5041  0.5041  0.4146  0.4146  0.3316  0.3316  0.3526  0.3526  0.2908  0.2908
  0.2523  0.2523  0.1659  0.1659  0.1996  0.1779  0.1779  0.1094  0.1094  0.0825
  0.0825  0.1074  0.1074  0.0720  0.0520  0.0387  0.0387  0.1091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.87298784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95292945
  PAW double counting   =     19555.93646093   -19224.53059632
  entropy T*S    EENTRO =        -0.47360657
  eigenvalues    EBANDS =     -2270.26124667
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26568737 eV

  energy without entropy =     -189.79208079  energy(sigma->0) =     -190.10781851


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0283
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8398: real time      2.8410
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9109: real time      2.9200

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.4847055E-01  (-0.1371516E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3879436 magnetization 

 Broyden mixing:
  rms(total) = 0.32904E+00    rms(broyden)= 0.32896E+00
  rms(prec ) = 0.43051E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5137
  3.6927  1.5822  1.5822  1.4013  1.2789  1.2789  0.7416  0.7416  0.6640  0.6640
  0.4890  0.4890  0.3316  0.3316  0.4113  0.4113  0.3665  0.3665  0.3274  0.2898
  0.2898  0.2543  0.2543  0.1659  0.1659  0.1974  0.1779  0.1779  0.1094  0.1094
  0.0825  0.0825  0.1074  0.1074  0.0720  0.0520  0.0387  0.0387  0.1088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.73291285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95127693
  PAW double counting   =     19545.93974438   -19214.45124719
  entropy T*S    EENTRO =        -0.50608286
  eigenvalues    EBANDS =     -2270.40135488
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21721681 eV

  energy without entropy =     -189.71113395  energy(sigma->0) =     -190.04852252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8101: real time      2.8110
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0450
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8838: real time      2.8962

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.3115820E-02  (-0.4848033E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3753801 magnetization 

 Broyden mixing:
  rms(total) = 0.32807E+00    rms(broyden)= 0.32805E+00
  rms(prec ) = 0.42759E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5193
  3.7146  1.5851  1.5851  1.4055  1.3336  1.3336  0.7610  0.7610  0.6709  0.6709
  0.5185  0.5185  0.4337  0.4337  0.3316  0.3316  0.4140  0.4140  0.3369  0.3369
  0.2916  0.2916  0.2527  0.2527  0.1659  0.1659  0.1946  0.1779  0.1779  0.1094
  0.1094  0.0825  0.0825  0.1074  0.1074  0.0720  0.0520  0.0387  0.0387  0.1087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.66472873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.94914079
  PAW double counting   =     19541.13729765   -19209.62506334
  entropy T*S    EENTRO =        -0.51587690
  eigenvalues    EBANDS =     -2270.47823012
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21410099 eV

  energy without entropy =     -189.69822409  energy(sigma->0) =     -190.04214202


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8941: real time      2.8953
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9658: real time      2.9782

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.4721879E-03  (-0.3320158E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3545108 magnetization 

 Broyden mixing:
  rms(total) = 0.38742E+00    rms(broyden)= 0.38741E+00
  rms(prec ) = 0.51139E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5355
  3.7581  1.5909  1.5909  1.5025  1.5025  1.3880  0.8147  0.8147  0.6927  0.6927
  0.5853  0.5853  0.5010  0.5010  0.4247  0.4247  0.3316  0.3316  0.3732  0.3732
  0.2916  0.2916  0.2945  0.2531  0.2531  0.1659  0.1659  0.1958  0.1779  0.1779
  0.1094  0.1094  0.0825  0.0825  0.1074  0.1074  0.0720  0.0520  0.0387  0.0387
  0.1086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.58430977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.94668205
  PAW double counting   =     19535.22227855   -19203.68745995
  entropy T*S    EENTRO =        -0.51990816
  eigenvalues    EBANDS =     -2270.57521555
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21457318 eV

  energy without entropy =     -189.69466502  energy(sigma->0) =     -190.04127046


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0301: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9682: real time      2.9723
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0493: real time      3.0537

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1033177E-02  (-0.3121896E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3456454 magnetization 

 Broyden mixing:
  rms(total) = 0.37033E+00    rms(broyden)= 0.37032E+00
  rms(prec ) = 0.49633E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5614
  3.8263  1.8239  1.8239  1.5887  1.5887  1.3517  0.9392  0.9392  0.7162  0.7162
  0.6499  0.6499  0.5429  0.5429  0.3316  0.3316  0.4245  0.4245  0.4341  0.4341
  0.3263  0.2903  0.2903  0.2952  0.2529  0.2529  0.1659  0.1659  0.1948  0.1779
  0.1779  0.1094  0.1094  0.0825  0.0825  0.1074  0.1074  0.0720  0.0520  0.0387
  0.0387  0.1086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.50466160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.94504615
  PAW double counting   =     19527.66813058   -19196.12539654
  entropy T*S    EENTRO =        -0.52459872
  eigenvalues    EBANDS =     -2270.65541953
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21354000 eV

  energy without entropy =     -189.68894128  energy(sigma->0) =     -190.03867376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0314: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0072: real time      3.0088
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0895: real time      3.0915

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.7336139E-02  (-0.3616388E-02)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.3207800 magnetization 

 Broyden mixing:
  rms(total) = 0.49312E+00    rms(broyden)= 0.49312E+00
  rms(prec ) = 0.66824E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5763
  3.8177  2.0549  2.0549  1.5810  1.5810  1.3626  1.0251  1.0251  0.7255  0.7255
  0.6884  0.6884  0.5471  0.5471  0.4778  0.4778  0.4256  0.4256  0.3316  0.3316
  0.3900  0.3483  0.2907  0.2907  0.2699  0.2531  0.2531  0.1659  0.1659  0.1949
  0.1779  0.1779  0.1094  0.1094  0.0825  0.0825  0.1074  0.1074  0.0720  0.0520
  0.0387  0.0387  0.1086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.43100861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.94372251
  PAW double counting   =     19518.09899050   -19186.55024401
  entropy T*S    EENTRO =        -0.52691020
  eigenvalues    EBANDS =     -2270.73878599
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22087614 eV

  energy without entropy =     -189.69396594  energy(sigma->0) =     -190.04523941


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0315
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.9192: real time      2.9205
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9907: real time      3.0033

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.4071129E-02  (-0.2858841E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3381778 magnetization 

 Broyden mixing:
  rms(total) = 0.40334E+00    rms(broyden)= 0.40333E+00
  rms(prec ) = 0.54861E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6024
  4.0260  2.3731  2.3731  1.5769  1.5769  1.2595  1.1718  1.1718  0.7287  0.7287
  0.7304  0.7304  0.5693  0.5693  0.5602  0.5602  0.3316  0.3316  0.4257  0.4257
  0.4084  0.4084  0.2908  0.2908  0.3277  0.2531  0.2531  0.2620  0.1659  0.1659
  0.1948  0.1779  0.1779  0.1094  0.1094  0.0825  0.0825  0.1074  0.1074  0.0720
  0.0520  0.0387  0.0387  0.1086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.38200630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.94569514
  PAW double counting   =     19512.60652617   -19181.08302619
  entropy T*S    EENTRO =        -0.52751747
  eigenvalues    EBANDS =     -2270.75983601
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21680501 eV

  energy without entropy =     -189.68928755  energy(sigma->0) =     -190.04096586


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0855: real time      3.0873
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.1587: real time      3.1718

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.7001927E-02  (-0.2484563E-02)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.3225493 magnetization 

 Broyden mixing:
  rms(total) = 0.52975E+00    rms(broyden)= 0.52974E+00
  rms(prec ) = 0.71626E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6366
  4.8848  2.5454  2.5454  1.3918  1.3918  1.2418  1.2418  0.7657  0.7657  0.7495
  0.7495  0.6038  0.6038  0.5714  0.5714  0.4782  0.4782  0.4279  0.4037  0.3034
  0.3034  0.3450  0.2595  0.2309  0.2309  0.1830  0.1830  0.1908  0.1437  0.0946
  0.0946  0.0764  0.0764  0.0926  0.0583  0.0583  0.0345  0.0345  0.0237  0.0370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.33230148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.94841571
  PAW double counting   =     19506.82448092   -19175.31048106
  entropy T*S    EENTRO =        -0.52806564
  eigenvalues    EBANDS =     -2270.80921504
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22380694 eV

  energy without entropy =     -189.69574130  energy(sigma->0) =     -190.04778506


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0324
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7627: real time      2.7635
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8372: real time      2.8488

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.1207754E-01  (-0.2295625E-01)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.4543230 magnetization 

 Broyden mixing:
  rms(total) = 0.20821E+00    rms(broyden)= 0.20804E+00
  rms(prec ) = 0.27587E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6416
  4.9046  2.5252  2.5252  1.4287  1.4287  1.3189  1.3189  0.7619  0.7619  0.7531
  0.7531  0.6921  0.6921  0.5672  0.5672  0.4966  0.4713  0.4713  0.4573  0.3778
  0.3015  0.3015  0.3345  0.2572  0.2311  0.2311  0.1837  0.1837  0.1837  0.0950
  0.0950  0.0764  0.0764  0.1446  0.0962  0.0570  0.0570  0.0342  0.0342  0.0237
  0.0369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.78492793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95625831
  PAW double counting   =     19480.38035013   -19149.00360043
  entropy T*S    EENTRO =        -0.49438108
  eigenvalues    EBANDS =     -2270.24878807
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21172940 eV

  energy without entropy =     -189.71734833  energy(sigma->0) =     -190.04693571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0299
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8389: real time      2.8403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9121: real time      2.9228

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.3895971E-02  (-0.7562296E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3988178 magnetization 

 Broyden mixing:
  rms(total) = 0.30208E+00    rms(broyden)= 0.30202E+00
  rms(prec ) = 0.40313E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  4.9085  2.4993  2.4993  1.4678  1.4678  1.2966  1.2966  0.7545  0.7545  0.7566
  0.7566  0.7152  0.7152  0.6479  0.5583  0.5583  0.4654  0.4654  0.4802  0.4020
  0.4020  0.3047  0.3047  0.3305  0.2574  0.2287  0.2287  0.1814  0.1814  0.1756
  0.1435  0.0948  0.0948  0.0764  0.0764  0.0963  0.0575  0.0575  0.0341  0.0341
  0.0237  0.0365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.72493973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95352914
  PAW double counting   =     19479.44120813   -19148.03513610
  entropy T*S    EENTRO =        -0.51600174
  eigenvalues    EBANDS =     -2270.31764473
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.21562537 eV

  energy without entropy =     -189.69962363  energy(sigma->0) =     -190.04362479


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7822: real time      2.7835
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8536: real time      2.8660

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.1912031E-01  (-0.8319123E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3628228 magnetization 

 Broyden mixing:
  rms(total) = 0.57940E+00    rms(broyden)= 0.57938E+00
  rms(prec ) = 0.77418E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  4.9179  2.4766  2.4766  1.4853  1.4853  1.3089  1.3089  1.0601  0.7597  0.7597
  0.7444  0.7444  0.6746  0.5486  0.5486  0.5567  0.5567  0.5252  0.5252  0.4278
  0.4278  0.3706  0.3633  0.2908  0.2908  0.2520  0.2255  0.2255  0.1886  0.1886
  0.1740  0.0948  0.0948  0.0763  0.0763  0.1172  0.0972  0.0572  0.0572  0.0194
  0.0339  0.0339  0.0366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.63442107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95227960
  PAW double counting   =     19479.41885432   -19147.99217671
  entropy T*S    EENTRO =        -0.51768928
  eigenvalues    EBANDS =     -2270.44495221
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23474568 eV

  energy without entropy =     -189.71705641  energy(sigma->0) =     -190.06218259


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0332
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0996: real time      3.1093
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.1730: real time      3.1946

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.4112890E-02  (-0.8368320E-02)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.3604193 magnetization 

 Broyden mixing:
  rms(total) = 0.53948E+00    rms(broyden)= 0.53944E+00
  rms(prec ) = 0.71669E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6572
  4.9132  2.3482  2.2710  2.2710  1.4480  1.4480  1.2974  1.2974  0.7638  0.7638
  0.7474  0.7474  0.7465  0.7465  0.5500  0.5500  0.5157  0.5157  0.4649  0.4649
  0.4091  0.4091  0.3580  0.3580  0.2772  0.2772  0.2430  0.2010  0.2010  0.1785
  0.1785  0.1731  0.0954  0.0954  0.0769  0.0769  0.0975  0.0975  0.0218  0.0351
  0.0351  0.0572  0.0572  0.0379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.53554551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95357276
  PAW double counting   =     19478.63974982   -19147.24180109
  entropy T*S    EENTRO =        -0.51763328
  eigenvalues    EBANDS =     -2270.51233516
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23063279 eV

  energy without entropy =     -189.71299952  energy(sigma->0) =     -190.05808837


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0316
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0413: real time      3.0427
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1137: real time      3.1268

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.2089443E-01  (-0.1653704E-01)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.3608794 magnetization 

 Broyden mixing:
  rms(total) = 0.58966E+00    rms(broyden)= 0.58959E+00
  rms(prec ) = 0.78292E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6763
  4.9155  3.2001  1.9039  1.9039  1.4582  1.4582  1.1128  1.1128  0.7115  0.7115
  0.7651  0.7218  0.7218  0.5638  0.5638  0.5184  0.5184  0.4624  0.4624  0.4607
  0.3735  0.3735  0.3638  0.2742  0.2069  0.2069  0.1624  0.1624  0.1525  0.0846
  0.0846  0.0958  0.0808  0.0292  0.0292  0.0310  0.0310  0.0162  0.0237  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.42361025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95433808
  PAW double counting   =     19479.16559491   -19147.79684720
  entropy T*S    EENTRO =        -0.50826895
  eigenvalues    EBANDS =     -2270.62609348
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25152723 eV

  energy without entropy =     -189.74325828  energy(sigma->0) =     -190.08210424


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1359: real time      3.1412
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.2096: real time      3.2256

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.2014710E-02  (-0.3237898E-01)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.3908065 magnetization 

 Broyden mixing:
  rms(total) = 0.37470E+00    rms(broyden)= 0.37448E+00
  rms(prec ) = 0.48791E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  4.9169  3.2176  1.8991  1.8991  1.4582  1.4582  1.1124  1.1124  0.7157  0.7157
  0.7530  0.7265  0.7265  0.5600  0.5600  0.5245  0.5245  0.4624  0.4624  0.4612
  0.3776  0.3776  0.3681  0.2743  0.1907  0.1907  0.1697  0.1697  0.0447  0.1628
  0.0886  0.0886  0.0803  0.0803  0.0368  0.0368  0.0261  0.0261  0.0148  0.0238
  0.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.65127101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95817325
  PAW double counting   =     19480.50926573   -19149.21631498
  entropy T*S    EENTRO =        -0.50089180
  eigenvalues    EBANDS =     -2270.33586278
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25354194 eV

  energy without entropy =     -189.75265013  energy(sigma->0) =     -190.08657800


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0325
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0684: real time      3.0725
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1416: real time      3.1575

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.3735561E-01  (-0.6851778E-01)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.4049586 magnetization 

 Broyden mixing:
  rms(total) = 0.37076E+00    rms(broyden)= 0.37049E+00
  rms(prec ) = 0.48431E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6603
  4.9160  3.3612  1.9643  1.9643  1.4521  1.4521  1.1075  1.1075  0.7126  0.7126
  0.7498  0.7498  0.7426  0.5766  0.5766  0.5215  0.5215  0.1713  0.4674  0.4674
  0.4967  0.3783  0.3738  0.3738  0.2780  0.2345  0.2015  0.2015  0.1565  0.1291
  0.1291  0.0868  0.0868  0.0875  0.0309  0.0309  0.0363  0.0363  0.0165  0.0250
  0.0250  0.0245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.65261401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95814205
  PAW double counting   =     19480.60429823   -19149.32334749
  entropy T*S    EENTRO =        -0.48861102
  eigenvalues    EBANDS =     -2270.37212495
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.29089755 eV

  energy without entropy =     -189.80228653  energy(sigma->0) =     -190.12802721


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0327
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0244: real time      3.0258
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0975: real time      3.1106

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.6981847E-02  (-0.5371293E-01)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.3670473 magnetization 

 Broyden mixing:
  rms(total) = 0.48902E+00    rms(broyden)= 0.48873E+00
  rms(prec ) = 0.63881E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  4.9195  3.2028  1.9783  1.9783  1.4724  1.4724  1.1186  1.1186  0.7942  0.7178
  0.7178  0.7481  0.7481  0.5629  0.5629  0.5186  0.5186  0.4918  0.4628  0.4628
  0.3841  0.3841  0.3677  0.1158  0.1158  0.2352  0.2352  0.2513  0.2030  0.2030
  0.1597  0.1082  0.1082  0.0922  0.0922  0.0625  0.0287  0.0287  0.0273  0.0273
  0.0206  0.0206  0.0215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.64798746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95862621
  PAW double counting   =     19480.78640076   -19149.51210775
  entropy T*S    EENTRO =        -0.48619748
  eigenvalues    EBANDS =     -2270.37997333
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.29787940 eV

  energy without entropy =     -189.81168192  energy(sigma->0) =     -190.13581357


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0589: real time      3.0643
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1309: real time      3.1476

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.5557046E-01  (-0.1409974E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.3767808 magnetization 

 Broyden mixing:
  rms(total) = 0.53251E+00    rms(broyden)= 0.53222E+00
  rms(prec ) = 0.69963E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  4.9343  3.3099  1.9526  1.9526  1.4837  1.4837  1.1195  1.1195  0.8984  0.7168
  0.7168  0.7064  0.7064  0.5725  0.5725  0.5420  0.4981  0.4981  0.4492  0.4492
  0.2155  0.2155  0.3999  0.3999  0.3876  0.3619  0.0953  0.2625  0.2276  0.2276
  0.1313  0.1313  0.1345  0.1345  0.0861  0.0861  0.0664  0.0282  0.0282  0.0286
  0.0286  0.0198  0.0198  0.0208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.64054167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95859964
  PAW double counting   =     19480.75418081   -19149.50032885
  entropy T*S    EENTRO =        -0.47278376
  eigenvalues    EBANDS =     -2270.43593569
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.35344986 eV

  energy without entropy =     -189.88066610  energy(sigma->0) =     -190.19585527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0309
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      3.0333: real time      3.0886
       DOS:  cpu time      0.0017: real time      0.0064
    CHARGE:  cpu time      0.0435: real time      0.0457
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.1051: real time      3.1787

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.1975549E-03  (-0.1039098E+00)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.3375841 magnetization 

 Broyden mixing:
  rms(total) = 0.61786E+00    rms(broyden)= 0.61754E+00
  rms(prec ) = 0.80684E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  4.9283  4.0965  1.7769  1.7769  1.0601  1.0601  1.0278  1.0278  0.6060  0.6060
  0.6451  0.6451  0.6028  0.6028  0.5184  0.5184  0.4355  0.4355  0.4280  0.1794
  0.3805  0.3533  0.2055  0.2055  0.1010  0.2438  0.1796  0.1016  0.1016  0.0878
  0.0878  0.0537  0.0537  0.0086  0.0178  0.0269  0.0269  0.0231  0.0501  0.0423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.62279733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95902184
  PAW double counting   =     19480.58530895   -19149.33394680
  entropy T*S    EENTRO =        -0.46604883
  eigenvalues    EBANDS =     -2270.45814979
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.35325230 eV

  energy without entropy =     -189.88720347  energy(sigma->0) =     -190.19790269


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0488: real time      3.0496
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1212: real time      3.1329

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.8031906E-01  (-0.2430586E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3407399 magnetization 

 Broyden mixing:
  rms(total) = 0.68998E+00    rms(broyden)= 0.68967E+00
  rms(prec ) = 0.91081E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6255
  4.9278  4.0603  1.7380  1.7380  1.0498  1.0498  1.0580  1.0580  0.6167  0.6167
  0.6731  0.6731  0.5889  0.5889  0.5173  0.5173  0.4398  0.4398  0.4441  0.3789
  0.3390  0.3390  0.1560  0.1560  0.2104  0.2104  0.2642  0.1674  0.0956  0.0956
  0.0868  0.0868  0.0066  0.0099  0.0294  0.0294  0.0212  0.0457  0.0457  0.0386
  0.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.60115744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.95940406
  PAW double counting   =     19480.51000109   -19149.30680966
  entropy T*S    EENTRO =        -0.45534284
  eigenvalues    EBANDS =     -2270.52302622
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43357136 eV

  energy without entropy =     -189.97822851  energy(sigma->0) =     -190.28179041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0426: real time      3.0440
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1138: real time      3.1252

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.3103886E-01  (-0.1715875E+00)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.3163565 magnetization 

 Broyden mixing:
  rms(total) = 0.64747E+00    rms(broyden)= 0.64712E+00
  rms(prec ) = 0.84588E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6116
  4.9253  4.0524  1.6913  1.6913  1.0753  1.0753  1.0768  1.0768  0.6204  0.6204
  0.6716  0.6716  0.5716  0.5716  0.5212  0.5212  0.4336  0.4336  0.4367  0.3868
  0.3550  0.3550  0.2082  0.2082  0.2670  0.1249  0.1249  0.1834  0.1233  0.1117
  0.1117  0.0646  0.0646  0.0056  0.0100  0.0316  0.0316  0.0195  0.0431  0.0431
  0.0370  0.0370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.61363377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.96122357
  PAW double counting   =     19480.50005372   -19149.29544032
  entropy T*S    EENTRO =        -0.45451997
  eigenvalues    EBANDS =     -2270.48357539
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.40253250 eV

  energy without entropy =     -189.94801252  energy(sigma->0) =     -190.25102584


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1318: real time      3.1330
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.2033: real time      3.2149

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.7140931E-01  (-0.3026863E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3291879 magnetization 

 Broyden mixing:
  rms(total) = 0.75474E+00    rms(broyden)= 0.75443E+00
  rms(prec ) = 0.99661E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  4.9262  4.0476  1.7158  1.7158  1.0740  1.0740  1.0879  1.0879  0.6041  0.6041
  0.6706  0.6706  0.5673  0.5673  0.5200  0.5200  0.4342  0.4342  0.4353  0.3847
  0.3456  0.3456  0.2186  0.2186  0.1494  0.1494  0.2623  0.1850  0.1214  0.1094
  0.1094  0.0957  0.0029  0.0097  0.0373  0.0373  0.0189  0.0519  0.0519  0.0383
  0.0383  0.0431  0.0431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.62577109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.96011030
  PAW double counting   =     19480.60060369   -19149.42065022
  entropy T*S    EENTRO =        -0.44497280
  eigenvalues    EBANDS =     -2270.52662136
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.47394181 eV

  energy without entropy =     -190.02896901  energy(sigma->0) =     -190.32561754


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0427: real time      3.0441
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0677: real time      3.0794

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.5361857E-01  (-0.2013800E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.3291879 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5270.18953156
  -Hartree energ DENC   =    -11521.62492610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.96182142
  PAW double counting   =     19480.51541853   -19149.32534733
  entropy T*S    EENTRO =        -0.45075947
  eigenvalues    EBANDS =     -2270.47988993
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.42032324 eV

  energy without entropy =     -189.96956376  energy(sigma->0) =     -190.27007008


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.9153       2 -81.9119       3 -81.8685       4 -81.9263       5 -81.9672
       6 -81.8627       7 -81.8181       8 -81.8314       9 -81.8591      10 -81.8224
      11 -81.8430      12 -81.9077      13 -88.6223      14 -88.5165      15 -89.7706
      16 -88.5825      17 -88.5749      18 -89.8030      19 -88.5174      20 -88.5476
      21 -89.5266      22 -88.5713      23 -88.5001      24 -89.5524      25 -89.1478
      26 -88.9718      27 -88.7745      28 -89.1423      29 -88.9316      30 -88.7137
 
 
 
 E-fermi :   2.5403     XC(G=0):  -6.8246     alpha+bet : -7.7536

 Fermi energy:         2.5403490001

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7073      2.00000
      2     -32.6836      2.00000
      3     -32.6695      2.00000
      4     -32.6560      2.00000
      5     -32.6529      2.00000
      6     -32.5276      2.00000
      7     -32.5065      2.00000
      8     -32.4238      2.00000
      9     -32.3296      2.00000
     10     -32.3171      2.00000
     11     -32.2580      2.00000
     12     -32.1713      2.00000
     13     -16.1421      2.00000
     14     -16.0858      2.00000
     15     -15.9730      2.00000
     16     -15.9352      2.00000
     17     -15.8297      2.00000
     18     -15.8002      2.00000
     19     -15.7794      2.00000
     20     -15.7583      2.00000
     21     -15.7080      2.00000
     22     -15.7022      2.00000
     23     -15.6556      2.00000
     24     -15.5953      2.00000
     25     -15.5921      2.00000
     26     -15.5819      2.00000
     27     -15.5613      2.00000
     28     -15.5392      2.00000
     29     -15.5147      2.00000
     30     -15.4685      2.00000
     31     -15.4561      2.00000
     32     -15.4338      2.00000
     33     -15.3962      2.00000
     34     -15.3764      2.00000
     35     -15.3577      2.00000
     36     -15.3334      2.00000
     37     -15.3228      2.00000
     38     -15.3005      2.00000
     39     -15.2770      2.00000
     40     -15.2564      2.00000
     41     -15.2336      2.00000
     42     -15.2020      2.00000
     43     -15.1983      2.00000
     44     -15.1533      2.00000
     45     -15.0933      2.00000
     46     -15.0321      2.00000
     47     -15.0080      2.00000
     48     -14.8288      2.00000
     49     -10.6270      2.00000
     50     -10.4938      2.00000
     51     -10.2961      2.00000
     52     -10.2621      2.00000
     53     -10.0054      2.00000
     54      -9.8573      2.00000
     55      -9.7269      2.00000
     56      -9.6713      2.00000
     57      -9.6440      2.00000
     58      -9.5408      2.00000
     59      -9.4826      2.00000
     60      -9.2344      2.00000
     61      -9.1843      2.00000
     62      -9.1391      2.00000
     63      -9.0773      2.00000
     64      -9.0494      2.00000
     65      -8.9177      2.00000
     66      -8.8423      2.00000
     67      -2.5065      2.00000
     68      -2.4187      2.00000
     69      -2.2815      2.00000
     70      -2.2123      2.00000
     71      -1.9787      2.00000
     72      -1.9291      2.00000
     73      -1.7963      2.00000
     74      -1.7245      2.00000
     75      -1.6906      2.00000
     76      -1.6156      2.00000
     77      -1.5002      2.00000
     78      -1.4326      2.00000
     79      -1.3193      2.00000
     80      -1.1960      2.00000
     81      -1.1924      2.00000
     82      -1.1116      2.00000
     83      -1.0836      2.00000
     84      -0.9779      2.00000
     85      -0.9191      2.00000
     86      -0.9025      2.00000
     87      -0.7358      2.00000
     88      -0.6856      2.00000
     89      -0.6558      2.00000
     90      -0.6238      2.00000
     91      -0.5835      2.00000
     92      -0.5425      2.00000
     93      -0.4819      2.00000
     94      -0.4534      2.00000
     95      -0.4156      2.00000
     96      -0.2983      2.00000
     97      -0.2729      2.00000
     98      -0.2267      2.00000
     99      -0.1492      2.00000
    100      -0.1273      2.00000
    101      -0.0982      2.00000
    102      -0.0178      2.00000
    103       0.0528      2.00000
    104       0.0933      2.00000
    105       0.1093      2.00000
    106       0.1423      2.00000
    107       0.2312      2.00000
    108       0.2862      2.00000
    109       0.2880      2.00000
    110       0.3239      2.00000
    111       0.3413      2.00000
    112       0.3580      2.00000
    113       0.4633      2.00000
    114       0.4909      2.00000
    115       0.5181      2.00000
    116       0.6875      2.00000
    117       0.7460      2.00000
    118       0.7564      2.00000
    119       1.1322      2.00000
    120       1.2537      2.00000
    121       2.1728      2.02605
    122       2.4893      1.41712
    123       2.5143      1.21844
    124       2.5217      1.15697
    125       2.5477      0.93793
    126       2.5610      0.82593
    127       2.5935      0.56714
    128       2.6042      0.48919
    129       2.6110      0.44145
    130       2.6183      0.39287
    131       2.6224      0.36622
    132       2.6363      0.28246
    133       2.6394      0.26487
    134       2.6431      0.24500
    135       2.6492      0.21289
    136       2.6507      0.20564
    137       2.6555      0.18221
    138       2.6631      0.14775
    139       2.6651      0.13937
    140       2.6757      0.09712
    141       2.6792      0.08428
    142       2.6844      0.06648
    143       2.6874      0.05678
    144       2.6917      0.04366
    145       2.6967      0.02952
    146       2.7017      0.01638
    147       2.7096     -0.00190
    148       2.7140     -0.01111
    149       2.7207     -0.02347
    150       2.7223     -0.02603
    151       2.7359     -0.04534
    152       2.7878     -0.07087

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7040      2.00000
      2     -32.6836      2.00000
      3     -32.6723      2.00000
      4     -32.6559      2.00000
      5     -32.6538      2.00000
      6     -32.5255      2.00000
      7     -32.5067      2.00000
      8     -32.4260      2.00000
      9     -32.3298      2.00000
     10     -32.3172      2.00000
     11     -32.2551      2.00000
     12     -32.1744      2.00000
     13     -16.1218      2.00000
     14     -16.0655      2.00000
     15     -15.9832      2.00000
     16     -15.9506      2.00000
     17     -15.8028      2.00000
     18     -15.7857      2.00000
     19     -15.7543      2.00000
     20     -15.7461      2.00000
     21     -15.6922      2.00000
     22     -15.6598      2.00000
     23     -15.6361      2.00000
     24     -15.6202      2.00000
     25     -15.5972      2.00000
     26     -15.5800      2.00000
     27     -15.5617      2.00000
     28     -15.5460      2.00000
     29     -15.5137      2.00000
     30     -15.4717      2.00000
     31     -15.4424      2.00000
     32     -15.4301      2.00000
     33     -15.4116      2.00000
     34     -15.3868      2.00000
     35     -15.3565      2.00000
     36     -15.3402      2.00000
     37     -15.3230      2.00000
     38     -15.3009      2.00000
     39     -15.2761      2.00000
     40     -15.2595      2.00000
     41     -15.2417      2.00000
     42     -15.2060      2.00000
     43     -15.1997      2.00000
     44     -15.1834      2.00000
     45     -15.1120      2.00000
     46     -15.0607      2.00000
     47     -15.0128      2.00000
     48     -14.8987      2.00000
     49     -10.5692      2.00000
     50     -10.4795      2.00000
     51     -10.2757      2.00000
     52     -10.2531      2.00000
     53      -9.9768      2.00000
     54      -9.8747      2.00000
     55      -9.7229      2.00000
     56      -9.6671      2.00000
     57      -9.5807      2.00000
     58      -9.5002      2.00000
     59      -9.4449      2.00000
     60      -9.2771      2.00000
     61      -9.2287      2.00000
     62      -9.1649      2.00000
     63      -9.0896      2.00000
     64      -9.0471      2.00000
     65      -8.9628      2.00000
     66      -8.8885      2.00000
     67      -2.5138      2.00000
     68      -2.4710      2.00000
     69      -2.2167      2.00000
     70      -2.1869      2.00000
     71      -2.0181      2.00000
     72      -1.9127      2.00000
     73      -1.7946      2.00000
     74      -1.7614      2.00000
     75      -1.7055      2.00000
     76      -1.6527      2.00000
     77      -1.4682      2.00000
     78      -1.4447      2.00000
     79      -1.3033      2.00000
     80      -1.2928      2.00000
     81      -1.1925      2.00000
     82      -1.1564      2.00000
     83      -1.1144      2.00000
     84      -1.0173      2.00000
     85      -0.8890      2.00000
     86      -0.8487      2.00000
     87      -0.7348      2.00000
     88      -0.7167      2.00000
     89      -0.6861      2.00000
     90      -0.6492      2.00000
     91      -0.6413      2.00000
     92      -0.5797      2.00000
     93      -0.5066      2.00000
     94      -0.4733      2.00000
     95      -0.3720      2.00000
     96      -0.3180      2.00000
     97      -0.2643      2.00000
     98      -0.1917      2.00000
     99      -0.1514      2.00000
    100      -0.1178      2.00000
    101      -0.0539      2.00000
    102       0.0123      2.00000
    103       0.0260      2.00000
    104       0.0758      2.00000
    105       0.1361      2.00000
    106       0.1765      2.00000
    107       0.2080      2.00000
    108       0.2505      2.00000
    109       0.2778      2.00000
    110       0.3233      2.00000
    111       0.3473      2.00000
    112       0.3908      2.00000
    113       0.5124      2.00000
    114       0.5332      2.00000
    115       0.6579      2.00000
    116       0.7007      2.00000
    117       0.7461      2.00000
    118       0.8335      2.00000
    119       1.0876      2.00000
    120       1.2182      2.00000
    121       2.2968      2.07090
    122       2.4783      1.49824
    123       2.4979      1.35061
    124       2.5061      1.28533
    125       2.5633      0.80745
    126       2.5725      0.73156
    127       2.5898      0.59545
    128       2.5963      0.54660
    129       2.6087      0.45729
    130       2.6133      0.42592
    131       2.6254      0.34747
    132       2.6309      0.31386
    133       2.6396      0.26389
    134       2.6465      0.22691
    135       2.6483      0.21746
    136       2.6520      0.19923
    137       2.6560      0.18004
    138       2.6650      0.13978
    139       2.6687      0.12446
    140       2.6698      0.11975
    141       2.6812      0.07727
    142       2.6844      0.06659
    143       2.6858      0.06184
    144       2.6911      0.04558
    145       2.6963      0.03050
    146       2.7020      0.01563
    147       2.7070      0.00392
    148       2.7105     -0.00383
    149       2.7144     -0.01172
    150       2.7230     -0.02725
    151       2.7261     -0.03211
    152       2.7842     -0.07091

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6998      2.00000
      2     -32.6834      2.00000
      3     -32.6760      2.00000
      4     -32.6557      2.00000
      5     -32.6544      2.00000
      6     -32.5232      2.00000
      7     -32.5068      2.00000
      8     -32.4281      2.00000
      9     -32.3298      2.00000
     10     -32.3172      2.00000
     11     -32.2518      2.00000
     12     -32.1777      2.00000
     13     -16.0824      2.00000
     14     -16.0741      2.00000
     15     -15.9783      2.00000
     16     -15.9705      2.00000
     17     -15.7764      2.00000
     18     -15.7644      2.00000
     19     -15.7267      2.00000
     20     -15.6962      2.00000
     21     -15.6860      2.00000
     22     -15.6611      2.00000
     23     -15.6305      2.00000
     24     -15.6116      2.00000
     25     -15.6047      2.00000
     26     -15.5715      2.00000
     27     -15.5591      2.00000
     28     -15.5428      2.00000
     29     -15.4991      2.00000
     30     -15.4905      2.00000
     31     -15.4690      2.00000
     32     -15.4379      2.00000
     33     -15.4100      2.00000
     34     -15.3765      2.00000
     35     -15.3649      2.00000
     36     -15.3402      2.00000
     37     -15.3172      2.00000
     38     -15.3018      2.00000
     39     -15.2865      2.00000
     40     -15.2508      2.00000
     41     -15.2397      2.00000
     42     -15.2155      2.00000
     43     -15.2011      2.00000
     44     -15.1929      2.00000
     45     -15.1434      2.00000
     46     -15.1344      2.00000
     47     -15.0033      2.00000
     48     -14.9676      2.00000
     49     -10.4995      2.00000
     50     -10.4749      2.00000
     51     -10.2529      2.00000
     52     -10.2494      2.00000
     53      -9.9228      2.00000
     54      -9.9090      2.00000
     55      -9.7166      2.00000
     56      -9.6757      2.00000
     57      -9.4760      2.00000
     58      -9.4075      2.00000
     59      -9.3946      2.00000
     60      -9.3855      2.00000
     61      -9.2641      2.00000
     62      -9.2304      2.00000
     63      -9.1013      2.00000
     64      -9.0742      2.00000
     65      -8.9996      2.00000
     66      -8.9219      2.00000
     67      -2.5261      2.00000
     68      -2.4926      2.00000
     69      -2.1420      2.00000
     70      -2.1137      2.00000
     71      -2.0628      2.00000
     72      -2.0201      2.00000
     73      -1.8184      2.00000
     74      -1.8144      2.00000
     75      -1.6389      2.00000
     76      -1.6109      2.00000
     77      -1.5217      2.00000
     78      -1.5029      2.00000
     79      -1.3519      2.00000
     80      -1.3363      2.00000
     81      -1.1664      2.00000
     82      -1.1473      2.00000
     83      -1.0535      2.00000
     84      -1.0346      2.00000
     85      -0.9395      2.00000
     86      -0.9159      2.00000
     87      -0.8166      2.00000
     88      -0.7941      2.00000
     89      -0.6441      2.00000
     90      -0.6130      2.00000
     91      -0.5969      2.00000
     92      -0.5624      2.00000
     93      -0.4994      2.00000
     94      -0.4564      2.00000
     95      -0.3651      2.00000
     96      -0.3361      2.00000
     97      -0.2563      2.00000
     98      -0.2455      2.00000
     99      -0.1331      2.00000
    100      -0.0824      2.00000
    101      -0.0421      2.00000
    102      -0.0049      2.00000
    103       0.0076      2.00000
    104       0.0462      2.00000
    105       0.1184      2.00000
    106       0.1774      2.00000
    107       0.2336      2.00000
    108       0.2597      2.00000
    109       0.2809      2.00000
    110       0.3014      2.00000
    111       0.4323      2.00000
    112       0.4721      2.00000
    113       0.5272      2.00000
    114       0.5767      2.00000
    115       0.6813      2.00000
    116       0.7128      2.00000
    117       0.7963      2.00000
    118       0.8398      2.00000
    119       1.1051      2.00000
    120       1.1747      2.00000
    121       2.4311      1.78911
    122       2.4500      1.68461
    123       2.4953      1.37086
    124       2.5332      1.06070
    125       2.5402      1.00156
    126       2.5714      0.74105
    127       2.5820      0.65549
    128       2.5993      0.52465
    129       2.5999      0.52017
    130       2.6041      0.48940
    131       2.6157      0.40969
    132       2.6295      0.32252
    133       2.6331      0.30083
    134       2.6448      0.23610
    135       2.6467      0.22616
    136       2.6546      0.18669
    137       2.6574      0.17342
    138       2.6679      0.12766
    139       2.6719      0.11162
    140       2.6761      0.09559
    141       2.6798      0.08200
    142       2.6826      0.07261
    143       2.6913      0.04478
    144       2.6936      0.03826
    145       2.6975      0.02744
    146       2.6983      0.02534
    147       2.7011      0.01792
    148       2.7062      0.00577
    149       2.7085      0.00040
    150       2.7179     -0.01838
    151       2.7296     -0.03724
    152       2.7884     -0.07084

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7072      2.00000
      2     -32.6836      2.00000
      3     -32.6695      2.00000
      4     -32.6560      2.00000
      5     -32.6529      2.00000
      6     -32.5276      2.00000
      7     -32.5066      2.00000
      8     -32.4238      2.00000
      9     -32.3297      2.00000
     10     -32.3171      2.00000
     11     -32.2580      2.00000
     12     -32.1713      2.00000
     13     -16.1422      2.00000
     14     -16.0853      2.00000
     15     -15.9729      2.00000
     16     -15.9351      2.00000
     17     -15.8255      2.00000
     18     -15.7845      2.00000
     19     -15.7840      2.00000
     20     -15.7663      2.00000
     21     -15.7231      2.00000
     22     -15.7089      2.00000
     23     -15.6477      2.00000
     24     -15.6192      2.00000
     25     -15.5830      2.00000
     26     -15.5579      2.00000
     27     -15.5411      2.00000
     28     -15.5314      2.00000
     29     -15.5123      2.00000
     30     -15.5013      2.00000
     31     -15.4505      2.00000
     32     -15.4441      2.00000
     33     -15.4278      2.00000
     34     -15.3746      2.00000
     35     -15.3447      2.00000
     36     -15.3370      2.00000
     37     -15.3163      2.00000
     38     -15.2926      2.00000
     39     -15.2620      2.00000
     40     -15.2521      2.00000
     41     -15.2326      2.00000
     42     -15.1995      2.00000
     43     -15.1971      2.00000
     44     -15.1542      2.00000
     45     -15.0978      2.00000
     46     -15.0370      2.00000
     47     -15.0119      2.00000
     48     -14.8288      2.00000
     49     -10.6059      2.00000
     50     -10.5115      2.00000
     51     -10.3155      2.00000
     52     -10.2525      2.00000
     53     -10.0017      2.00000
     54      -9.8588      2.00000
     55      -9.7443      2.00000
     56      -9.6887      2.00000
     57      -9.5826      2.00000
     58      -9.5532      2.00000
     59      -9.4801      2.00000
     60      -9.2424      2.00000
     61      -9.2025      2.00000
     62      -9.1330      2.00000
     63      -9.0635      2.00000
     64      -9.0519      2.00000
     65      -8.9167      2.00000
     66      -8.8470      2.00000
     67      -2.5105      2.00000
     68      -2.4111      2.00000
     69      -2.2777      2.00000
     70      -2.2127      2.00000
     71      -1.9638      2.00000
     72      -1.9349      2.00000
     73      -1.7949      2.00000
     74      -1.7504      2.00000
     75      -1.7199      2.00000
     76      -1.5396      2.00000
     77      -1.4333      2.00000
     78      -1.4015      2.00000
     79      -1.3712      2.00000
     80      -1.3391      2.00000
     81      -1.1666      2.00000
     82      -1.1249      2.00000
     83      -1.0407      2.00000
     84      -1.0103      2.00000
     85      -0.9483      2.00000
     86      -0.8773      2.00000
     87      -0.7997      2.00000
     88      -0.7356      2.00000
     89      -0.6633      2.00000
     90      -0.6487      2.00000
     91      -0.5455      2.00000
     92      -0.5031      2.00000
     93      -0.4331      2.00000
     94      -0.4057      2.00000
     95      -0.3437      2.00000
     96      -0.2886      2.00000
     97      -0.2534      2.00000
     98      -0.2249      2.00000
     99      -0.1868      2.00000
    100      -0.1623      2.00000
    101      -0.0580      2.00000
    102       0.0024      2.00000
    103       0.0382      2.00000
    104       0.0689      2.00000
    105       0.1214      2.00000
    106       0.2099      2.00000
    107       0.2251      2.00000
    108       0.2453      2.00000
    109       0.2614      2.00000
    110       0.3082      2.00000
    111       0.3150      2.00000
    112       0.3632      2.00000
    113       0.4394      2.00000
    114       0.4773      2.00000
    115       0.5314      2.00000
    116       0.7058      2.00000
    117       0.7365      2.00000
    118       0.7635      2.00000
    119       1.1456      2.00000
    120       1.2303      2.00000
    121       2.1755      2.02705
    122       2.4874      1.43091
    123       2.5091      1.26126
    124       2.5170      1.19622
    125       2.5551      0.87588
    126       2.5654      0.79002
    127       2.5977      0.53620
    128       2.6069      0.46977
    129       2.6119      0.43502
    130       2.6160      0.40753
    131       2.6232      0.36106
    132       2.6277      0.33316
    133       2.6374      0.27598
    134       2.6464      0.22758
    135       2.6478      0.22022
    136       2.6526      0.19628
    137       2.6544      0.18768
    138       2.6650      0.13961
    139       2.6719      0.11135
    140       2.6754      0.09802
    141       2.6796      0.08288
    142       2.6881      0.05476
    143       2.6899      0.04925
    144       2.6928      0.04052
    145       2.6949      0.03441
    146       2.7042      0.01030
    147       2.7061      0.00586
    148       2.7098     -0.00244
    149       2.7250     -0.03047
    150       2.7305     -0.03848
    151       2.7326     -0.04123
    152       2.7925     -0.07054

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7040      2.00000
      2     -32.6836      2.00000
      3     -32.6723      2.00000
      4     -32.6559      2.00000
      5     -32.6538      2.00000
      6     -32.5255      2.00000
      7     -32.5067      2.00000
      8     -32.4259      2.00000
      9     -32.3298      2.00000
     10     -32.3172      2.00000
     11     -32.2550      2.00000
     12     -32.1744      2.00000
     13     -16.1218      2.00000
     14     -16.0649      2.00000
     15     -15.9834      2.00000
     16     -15.9507      2.00000
     17     -15.7995      2.00000
     18     -15.7759      2.00000
     19     -15.7677      2.00000
     20     -15.7386      2.00000
     21     -15.6912      2.00000
     22     -15.6737      2.00000
     23     -15.6454      2.00000
     24     -15.6179      2.00000
     25     -15.5985      2.00000
     26     -15.5840      2.00000
     27     -15.5472      2.00000
     28     -15.5358      2.00000
     29     -15.5084      2.00000
     30     -15.4821      2.00000
     31     -15.4430      2.00000
     32     -15.4329      2.00000
     33     -15.4214      2.00000
     34     -15.3912      2.00000
     35     -15.3613      2.00000
     36     -15.3445      2.00000
     37     -15.3129      2.00000
     38     -15.2903      2.00000
     39     -15.2666      2.00000
     40     -15.2519      2.00000
     41     -15.2350      2.00000
     42     -15.2207      2.00000
     43     -15.1962      2.00000
     44     -15.1833      2.00000
     45     -15.1137      2.00000
     46     -15.0645      2.00000
     47     -15.0162      2.00000
     48     -14.8986      2.00000
     49     -10.5559      2.00000
     50     -10.4900      2.00000
     51     -10.2855      2.00000
     52     -10.2480      2.00000
     53      -9.9756      2.00000
     54      -9.8821      2.00000
     55      -9.7214      2.00000
     56      -9.6785      2.00000
     57      -9.5370      2.00000
     58      -9.5287      2.00000
     59      -9.4255      2.00000
     60      -9.2885      2.00000
     61      -9.2461      2.00000
     62      -9.1534      2.00000
     63      -9.0819      2.00000
     64      -9.0511      2.00000
     65      -8.9633      2.00000
     66      -8.8912      2.00000
     67      -2.5189      2.00000
     68      -2.4687      2.00000
     69      -2.2047      2.00000
     70      -2.1869      2.00000
     71      -2.0069      2.00000
     72      -1.9129      2.00000
     73      -1.8101      2.00000
     74      -1.7879      2.00000
     75      -1.7413      2.00000
     76      -1.5469      2.00000
     77      -1.4816      2.00000
     78      -1.4165      2.00000
     79      -1.3574      2.00000
     80      -1.2886      2.00000
     81      -1.2147      2.00000
     82      -1.1851      2.00000
     83      -1.1042      2.00000
     84      -0.9839      2.00000
     85      -0.8981      2.00000
     86      -0.8861      2.00000
     87      -0.7533      2.00000
     88      -0.7298      2.00000
     89      -0.7013      2.00000
     90      -0.6698      2.00000
     91      -0.6144      2.00000
     92      -0.5869      2.00000
     93      -0.4525      2.00000
     94      -0.4173      2.00000
     95      -0.3434      2.00000
     96      -0.3001      2.00000
     97      -0.2443      2.00000
     98      -0.2266      2.00000
     99      -0.1788      2.00000
    100      -0.1268      2.00000
    101      -0.0855      2.00000
    102      -0.0119      2.00000
    103       0.0840      2.00000
    104       0.1388      2.00000
    105       0.1549      2.00000
    106       0.1718      2.00000
    107       0.2014      2.00000
    108       0.2467      2.00000
    109       0.2665      2.00000
    110       0.2916      2.00000
    111       0.3447      2.00000
    112       0.3627      2.00000
    113       0.4811      2.00000
    114       0.5261      2.00000
    115       0.6563      2.00000
    116       0.6956      2.00000
    117       0.7471      2.00000
    118       0.8381      2.00000
    119       1.1153      2.00000
    120       1.2150      2.00000
    121       2.2981      2.07086
    122       2.4790      1.49335
    123       2.4964      1.36230
    124       2.5041      1.30152
    125       2.5625      0.81380
    126       2.5727      0.73036
    127       2.5881      0.60814
    128       2.6021      0.50373
    129       2.6094      0.45233
    130       2.6197      0.38375
    131       2.6268      0.33899
    132       2.6290      0.32502
    133       2.6342      0.29476
    134       2.6402      0.26037
    135       2.6526      0.19639
    136       2.6558      0.18091
    137       2.6581      0.17009
    138       2.6604      0.15979
    139       2.6669      0.13155
    140       2.6757      0.09706
    141       2.6812      0.07730
    142       2.6832      0.07062
    143       2.6861      0.06095
    144       2.6921      0.04257
    145       2.6969      0.02893
    146       2.7011      0.01791
    147       2.7030      0.01325
    148       2.7094     -0.00149
    149       2.7138     -0.01052
    150       2.7200     -0.02216
    151       2.7302     -0.03807
    152       2.7918     -0.07060

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6998      2.00000
      2     -32.6834      2.00000
      3     -32.6760      2.00000
      4     -32.6557      2.00000
      5     -32.6544      2.00000
      6     -32.5232      2.00000
      7     -32.5067      2.00000
      8     -32.4281      2.00000
      9     -32.3298      2.00000
     10     -32.3172      2.00000
     11     -32.2518      2.00000
     12     -32.1777      2.00000
     13     -16.0820      2.00000
     14     -16.0738      2.00000
     15     -15.9789      2.00000
     16     -15.9704      2.00000
     17     -15.7751      2.00000
     18     -15.7620      2.00000
     19     -15.7215      2.00000
     20     -15.6935      2.00000
     21     -15.6893      2.00000
     22     -15.6647      2.00000
     23     -15.6347      2.00000
     24     -15.6183      2.00000
     25     -15.6105      2.00000
     26     -15.5727      2.00000
     27     -15.5498      2.00000
     28     -15.5458      2.00000
     29     -15.5016      2.00000
     30     -15.4979      2.00000
     31     -15.4606      2.00000
     32     -15.4353      2.00000
     33     -15.4101      2.00000
     34     -15.3700      2.00000
     35     -15.3596      2.00000
     36     -15.3478      2.00000
     37     -15.3101      2.00000
     38     -15.3052      2.00000
     39     -15.2811      2.00000
     40     -15.2553      2.00000
     41     -15.2330      2.00000
     42     -15.2224      2.00000
     43     -15.1990      2.00000
     44     -15.1935      2.00000
     45     -15.1437      2.00000
     46     -15.1359      2.00000
     47     -15.0050      2.00000
     48     -14.9683      2.00000
     49     -10.4989      2.00000
     50     -10.4743      2.00000
     51     -10.2531      2.00000
     52     -10.2495      2.00000
     53      -9.9251      2.00000
     54      -9.9119      2.00000
     55      -9.7150      2.00000
     56      -9.6757      2.00000
     57      -9.4712      2.00000
     58      -9.4109      2.00000
     59      -9.3890      2.00000
     60      -9.3814      2.00000
     61      -9.2750      2.00000
     62      -9.2287      2.00000
     63      -9.0998      2.00000
     64      -9.0723      2.00000
     65      -9.0012      2.00000
     66      -8.9230      2.00000
     67      -2.5297      2.00000
     68      -2.4948      2.00000
     69      -2.1495      2.00000
     70      -2.1262      2.00000
     71      -2.0544      2.00000
     72      -2.0007      2.00000
     73      -1.8137      2.00000
     74      -1.8105      2.00000
     75      -1.6493      2.00000
     76      -1.6309      2.00000
     77      -1.4917      2.00000
     78      -1.4611      2.00000
     79      -1.3558      2.00000
     80      -1.3494      2.00000
     81      -1.2032      2.00000
     82      -1.1599      2.00000
     83      -1.0229      2.00000
     84      -0.9749      2.00000
     85      -0.9297      2.00000
     86      -0.9113      2.00000
     87      -0.8680      2.00000
     88      -0.8430      2.00000
     89      -0.7176      2.00000
     90      -0.6955      2.00000
     91      -0.5569      2.00000
     92      -0.5333      2.00000
     93      -0.4752      2.00000
     94      -0.4503      2.00000
     95      -0.3590      2.00000
     96      -0.3324      2.00000
     97      -0.2063      2.00000
     98      -0.1913      2.00000
     99      -0.1031      2.00000
    100      -0.0999      2.00000
    101      -0.0514      2.00000
    102      -0.0007      2.00000
    103       0.0131      2.00000
    104       0.0490      2.00000
    105       0.0829      2.00000
    106       0.1256      2.00000
    107       0.2439      2.00000
    108       0.2552      2.00000
    109       0.3463      2.00000
    110       0.3794      2.00000
    111       0.4030      2.00000
    112       0.4380      2.00000
    113       0.4783      2.00000
    114       0.5211      2.00000
    115       0.6890      2.00000
    116       0.7187      2.00000
    117       0.8058      2.00000
    118       0.8449      2.00000
    119       1.1111      2.00000
    120       1.1818      2.00000
    121       2.4329      1.77968
    122       2.4562      1.64715
    123       2.4935      1.38450
    124       2.5272      1.11110
    125       2.5402      1.00084
    126       2.5705      0.74779
    127       2.5855      0.62829
    128       2.5942      0.56244
    129       2.5981      0.53331
    130       2.6131      0.42721
    131       2.6219      0.36914
    132       2.6286      0.32742
    133       2.6302      0.31795
    134       2.6409      0.25693
    135       2.6472      0.22349
    136       2.6559      0.18048
    137       2.6600      0.16139
    138       2.6658      0.13630
    139       2.6726      0.10889
    140       2.6755      0.09772
    141       2.6796      0.08302
    142       2.6855      0.06293
    143       2.6892      0.05139
    144       2.6977      0.02693
    145       2.6992      0.02288
    146       2.7001      0.02045
    147       2.7019      0.01588
    148       2.7057      0.00676
    149       2.7100     -0.00283
    150       2.7173     -0.01741
    151       2.7254     -0.03100
    152       2.7922     -0.07057


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.379 -18.255   0.050  -0.122   0.045  -0.031   0.073  -0.027
-18.255   9.388  -0.024   0.058  -0.021   0.019  -0.045   0.016
  0.050  -0.024  13.406   0.001   0.002  -6.389  -0.001  -0.001
 -0.122   0.058   0.001  13.398   0.000  -0.001  -6.372  -0.002
  0.045  -0.021   0.002   0.000  13.395  -0.001  -0.002  -6.376
 -0.031   0.019  -6.389  -0.001  -0.001  14.260   0.002   0.003
  0.073  -0.045  -0.001  -6.372  -0.002   0.002  14.244   0.002
 -0.027   0.016  -0.001  -0.002  -6.376   0.003   0.002  14.244
  0.003   0.000   0.016  -0.002   0.015  -0.007   0.000  -0.008
  0.001  -0.000  -0.037   0.016  -0.002   0.016  -0.008   0.000
 -0.000   0.000  -0.009  -0.047  -0.009   0.005   0.020   0.004
  0.000  -0.000  -0.002   0.013  -0.039   0.000  -0.007   0.017
 -0.004   0.001  -0.017  -0.001   0.013   0.009   0.000  -0.006
 -0.005  -0.000  -0.031   0.003  -0.029   0.016  -0.001   0.016
 -0.003   0.000   0.070  -0.030   0.003  -0.035   0.017  -0.001
  0.002  -0.001   0.018   0.088   0.017  -0.010  -0.043  -0.008
 -0.001   0.000   0.003  -0.026   0.073  -0.001   0.014  -0.036
  0.009  -0.002   0.032   0.001  -0.025  -0.018  -0.000   0.012
  0.000  -0.000  -0.003   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.001   0.001   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.008  -0.002   0.001   0.000   0.001
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.001  -0.002
  0.003  -0.001   0.004   0.001   0.001   0.003  -0.001   0.000
  0.000  -0.000  -0.003   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.001   0.001   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.003   0.004   0.004   0.001  -0.001
  0.003  -0.001  -0.000  -0.008  -0.002   0.001   0.000   0.001
  0.001   0.000   0.004   0.005  -0.007  -0.001  -0.002   0.001
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.001  -0.002
  0.002  -0.001   0.004   0.001   0.001   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.986  -0.036   0.003  -0.008   0.003  -0.000  -0.006   0.001   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.036   0.579   0.008  -0.139   0.037  -0.001   0.025  -0.006  -0.022  -0.037  -0.066   0.050  -0.038  -0.004  -0.009  -0.010
  0.003   0.008   2.022  -0.003  -0.007  -0.007   0.002   0.005   0.014  -0.078   0.012  -0.033   0.017  -0.001  -0.006   0.003
 -0.008  -0.139  -0.003   2.005   0.003   0.002   0.004  -0.002  -0.032   0.010  -0.085  -0.004  -0.000  -0.004  -0.001  -0.006
  0.003   0.037  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.006  -0.032  -0.034  -0.077   0.036  -0.001  -0.004  -0.002
 -0.000  -0.001  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.005   0.019  -0.004   0.012  -0.005  -0.001   0.003  -0.001
 -0.006   0.025   0.002   0.004  -0.002  -0.001   0.004   0.001   0.012  -0.006   0.020   0.003   0.000   0.002  -0.001   0.003
  0.001  -0.006   0.005  -0.002  -0.006  -0.001   0.001   0.006  -0.003   0.012   0.012   0.019  -0.009  -0.000   0.002   0.002
  0.008  -0.022   0.014  -0.032   0.006  -0.005   0.012  -0.003   0.348  -0.040   0.113   0.030   0.018   0.051  -0.007   0.019
  0.004  -0.037  -0.078   0.010  -0.032   0.019  -0.006   0.012  -0.040   0.337  -0.037   0.108   0.052  -0.007   0.050  -0.005
  0.012  -0.066   0.012  -0.085  -0.034  -0.004   0.020   0.012   0.113  -0.037   0.334   0.028   0.036   0.020  -0.005   0.046
 -0.005   0.050  -0.033  -0.004  -0.077   0.012   0.003   0.019   0.030   0.108   0.028   0.316   0.062   0.003   0.018   0.005
  0.001  -0.038   0.017  -0.000   0.036  -0.005   0.000  -0.009   0.018   0.052   0.036   0.062   0.471   0.003   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.007   0.020   0.003   0.003   0.008  -0.001   0.003
  0.001  -0.009  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.007   0.050  -0.005   0.018   0.010  -0.001   0.008  -0.001
  0.001  -0.010   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.005   0.046   0.005   0.005   0.003  -0.001   0.007
 -0.000   0.007  -0.004  -0.001  -0.006   0.002   0.001   0.003   0.003   0.018   0.005   0.046   0.011   0.000   0.003   0.001
 -0.002  -0.006   0.004   0.000   0.003  -0.001  -0.000  -0.001   0.004   0.010   0.005   0.011   0.066   0.001   0.002   0.001
 -0.013   0.064  -0.022   0.026  -0.075   0.016  -0.013   0.010  -0.113   0.027  -0.152  -0.118  -0.272  -0.017   0.002  -0.022
  0.033  -0.402  -0.003  -0.015  -0.004   0.017  -0.031  -0.003  -0.300   0.101  -0.149   0.003   0.057  -0.047   0.019  -0.022
 -0.006   0.185  -0.146  -0.030   0.078   0.022   0.014  -0.039   0.034  -0.360   0.040  -0.234  -0.246   0.006  -0.061   0.007
  0.001   0.081   0.024  -0.146  -0.022  -0.009   0.017   0.001   0.150  -0.028  -0.111  -0.046  -0.034   0.022  -0.007  -0.017
  0.021  -0.221   0.081   0.059  -0.126  -0.040  -0.011   0.014  -0.046  -0.245  -0.005  -0.370  -0.270  -0.005  -0.039  -0.001
  0.002   0.022   0.058   0.002   0.077  -0.027   0.003  -0.026   0.051  -0.238  -0.013  -0.203  -0.220   0.007  -0.040  -0.001
 -0.019   0.004   0.133   0.036   0.001  -0.032  -0.019  -0.000  -0.160   0.182  -0.145   0.033   0.441  -0.027   0.031  -0.020
  0.013  -0.050   0.039  -0.030   0.086  -0.022   0.015  -0.014   0.164  -0.015   0.159   0.137   0.294   0.022  -0.001   0.024
 -0.037   0.440   0.006   0.007  -0.003  -0.019   0.035   0.006   0.328  -0.125   0.176  -0.002  -0.056   0.053  -0.023   0.025
  0.007  -0.197   0.174   0.037  -0.094  -0.030  -0.017   0.045  -0.009   0.427  -0.070   0.273   0.255  -0.005   0.070  -0.010
 -0.001  -0.070  -0.026   0.162   0.028   0.009  -0.020  -0.003  -0.179   0.035   0.144   0.041   0.028  -0.026   0.008   0.022
 -0.024   0.253  -0.094  -0.064   0.143   0.044   0.012  -0.018   0.074   0.270  -0.037   0.431   0.305   0.008   0.043  -0.003
 -0.002  -0.017  -0.066   0.001  -0.091   0.029  -0.004   0.031  -0.040   0.285   0.001   0.244   0.227  -0.007   0.046   0.000
  0.019  -0.004  -0.151  -0.041  -0.005   0.037   0.020   0.002   0.207  -0.202   0.143  -0.019  -0.539   0.033  -0.035   0.021


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0433: real time      0.0436
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7558: real time      0.7558
    STRESS:  cpu time      1.0806: real time      1.0808
    FORCOR:  cpu time      0.0213: real time      0.0213
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4597.15132  4215.97204-14083.35818   -13.85311     0.69815   229.36307
  Hartree  9403.34500  9111.77081 -7008.40460   -15.87937     6.28268    98.70874
  E(xc)   -1030.08895 -1030.58496 -1033.64035     0.02939     0.04710     0.80804
  Local  -18943.74782-18263.74313 16158.45612    32.14604    -6.79281  -327.55694
  n-local  2089.81695  2092.39564  2102.63090    -0.61893    -0.09927    -4.46298
  augment  -541.42288  -539.38963  -536.39997    -0.53015    -0.46040    -0.47260
  Kinetic  3922.64244  3896.12197  3896.71796     0.32202     0.27692     6.83206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.40670    -3.74662     9.71252     1.61587    -0.04762     3.21940
  in kB      14.56695    -4.78463    12.40339     2.06356    -0.06081     4.11135
  external pressure =        7.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.592E+02 -.903E+02 0.621E+03   0.573E+02 0.928E+02 -.616E+03   0.198E+01 0.251E+01 -.553E+01   -.403E+00 -.437E+01 0.155E+01
   -.102E+03 -.166E+03 -.593E+03   0.977E+02 0.170E+03 0.591E+03   0.433E+01 0.709E+00 0.476E+01   -.247E+00 -.414E+01 -.260E+01
   0.945E+02 -.112E+03 -.230E+02   -.924E+02 0.114E+03 0.210E+02   -.255E+01 -.724E+00 0.280E+01   0.532E+00 -.153E+01 -.871E+00
   -.554E+02 0.803E+02 0.617E+03   0.526E+02 -.806E+02 -.606E+03   0.226E+01 -.232E+01 -.501E+01   0.260E+00 0.200E+01 -.532E+01
   -.945E+02 0.151E+03 -.601E+03   0.918E+02 -.151E+03 0.599E+03   0.382E+01 -.112E+01 0.511E+01   -.738E+00 0.760E+00 -.244E+01
   0.988E+02 0.103E+03 -.125E+02   -.954E+02 -.111E+03 0.168E+02   -.280E+01 0.110E+01 0.201E+01   -.720E+00 0.729E+01 -.660E+01
   0.136E+02 -.196E+02 0.664E+03   -.131E+02 0.139E+02 -.659E+03   -.725E+00 0.963E+00 -.593E+01   0.190E+00 0.426E+01 0.101E+01
   0.343E+02 0.319E+02 -.533E+03   -.335E+02 -.384E+02 0.532E+03   -.216E+01 0.374E+00 0.442E+01   0.638E+00 0.656E+01 -.297E+01
   0.189E+02 0.373E+02 -.338E+02   -.208E+02 -.263E+02 0.342E+02   0.566E+00 -.160E+01 0.351E+01   0.134E+01 -.973E+01 -.337E+01
   0.246E+02 0.386E+02 0.655E+03   -.232E+02 -.427E+02 -.649E+03   -.110E+01 -.143E+01 -.553E+01   -.417E+00 0.582E+01 -.206E+00
   0.351E+01 -.319E+02 -.539E+03   -.120E+01 0.197E+02 0.537E+03   -.164E+00 0.270E-01 0.555E+01   -.174E+01 0.117E+02 -.346E+01
   0.803E+01 -.314E+02 -.599E+02   -.678E+01 0.386E+02 0.619E+02   0.885E+00 0.117E+01 0.227E+01   -.188E+01 -.811E+01 -.420E+01
   0.429E+01 -.475E+02 0.367E+03   -.330E+01 0.519E+02 -.366E+03   -.220E+00 -.109E+01 -.141E+01   -.253E+00 -.369E+01 0.144E+00
   0.172E+02 -.722E+02 -.346E+03   -.175E+02 0.771E+02 0.347E+03   0.155E+00 0.357E+00 0.673E-01   0.170E+00 -.539E+01 -.125E+01
   0.817E+01 -.402E+01 0.239E+02   -.843E+01 0.864E+00 -.225E+02   0.201E+00 -.329E-01 0.484E+00   0.709E-01 0.301E+01 -.138E+01
   0.222E+02 0.472E+02 0.361E+03   -.213E+02 -.451E+02 -.360E+03   -.123E+01 0.138E+01 -.121E+01   0.375E+00 -.302E+01 -.644E+00
   0.812E+01 0.786E+02 -.343E+03   -.690E+01 -.675E+02 0.345E+03   0.389E+00 0.405E+00 0.542E+00   -.154E+01 -.107E+02 -.212E+01
   0.419E+01 0.126E+02 0.276E+02   -.394E+01 -.158E+02 -.252E+02   -.147E-01 -.387E+00 -.127E+01   -.205E+00 0.357E+01 -.158E+01
   0.521E+02 0.365E+02 0.346E+03   -.525E+02 -.367E+02 -.345E+03   0.147E+01 0.145E+00 0.418E+00   -.561E+00 0.676E+00 -.112E+01
   0.943E+02 0.745E+02 -.363E+03   -.878E+02 -.805E+02 0.363E+03   0.787E+00 0.122E+01 -.626E-01   -.668E+01 0.491E+01 0.527E+00
   -.307E+02 0.276E+02 0.173E+02   0.334E+02 -.367E+02 -.875E+01   -.635E+00 0.938E+00 -.323E+00   -.232E+01 0.843E+01 -.837E+01
   0.529E+02 -.365E+02 0.347E+03   -.545E+02 0.386E+02 -.348E+03   0.142E+01 -.143E+00 0.486E-01   0.648E+00 -.243E+01 0.128E+01
   0.103E+03 -.796E+02 -.360E+03   -.104E+03 0.817E+02 0.362E+03   -.408E+00 -.178E+01 -.367E+00   0.855E+00 -.884E+00 -.177E+01
   -.247E+02 -.374E+02 0.249E+02   0.251E+02 0.377E+02 -.243E+02   -.513E+00 -.764E+00 -.181E+00   0.983E-03 0.360E+00 -.592E+00
   -.589E+02 -.488E+02 -.630E+02   0.592E+02 0.518E+02 0.641E+02   0.264E+00 0.774E+00 -.421E+00   -.644E+00 -.379E+01 -.827E+00
   -.229E+02 -.460E+02 0.304E+03   0.241E+02 0.466E+02 -.305E+03   -.148E+01 -.141E+01 -.120E+01   -.398E+00 0.265E+00 0.985E+00
   -.772E+02 -.756E+02 -.351E+03   0.767E+02 0.732E+02 0.352E+03   0.154E+01 0.932E+00 0.197E+00   -.554E+00 0.152E+01 -.145E+01
   -.525E+02 0.345E+02 -.592E+02   0.478E+02 -.313E+02 0.656E+02   0.841E-01 -.311E+00 0.180E+00   0.442E+01 -.279E+01 -.644E+01
   -.253E+02 0.484E+02 0.300E+03   0.256E+02 -.528E+02 -.299E+03   -.141E+01 0.136E+01 -.106E+01   0.418E+00 0.365E+01 -.580E+00
   -.570E+02 0.843E+02 -.342E+03   0.549E+02 -.914E+02 0.342E+03   0.199E+00 -.172E+01 0.208E+00   0.191E+01 0.856E+01 0.542E+00
 -----------------------------------------------------------------------------------------------
   0.323E+01 -.124E+02 0.522E+02   0.568E-13 -.270E-12 -.568E-12   0.493E+01 -.463E+00 0.306E+01   -.747E+01 0.127E+02 -.541E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.271271      0.608903      0.501528
      1.66380      4.31225      4.42929        -0.090531     -0.004953      0.269984
      5.58729      3.24706      2.34084         0.046374      0.202112     -0.125531
      5.59290     10.85131      0.43811        -0.309095     -0.607074      0.705895
      5.31889     10.89714      4.49898         0.344850      0.108520      0.489303
      1.89321     12.08999      2.37995        -0.145416     -0.223594     -0.321219
      0.94817      0.63679      0.43811        -0.011310     -0.498063      0.681891
      0.65422      0.54848      4.27468        -0.722472      0.430520     -0.014940
      6.41172      7.20451      2.21007        -0.036495     -0.283432      0.424344
      4.66562     14.69641      0.43811        -0.169381      0.261939      0.775386
      4.31290     14.81838      4.25335         0.381123     -0.507470      0.392242
      2.63416      8.14153      2.31696         0.233650      0.207462      0.037121
      1.06958      7.21918      0.43811         0.490233     -0.380513     -0.384203
      0.92653      6.91654      4.21249        -0.011259     -0.152570     -0.234001
      6.16242      0.50337      2.26459        -0.009282     -0.172235      0.441000
      4.78703      8.11402      0.43811         0.058483      0.498378     -0.362326
      4.67116      8.23504      4.16979         0.041792      0.761449      0.059654
      2.42104     14.88914      2.37557         0.013276     -0.074309     -0.412070
      2.71433     10.43072      0.43811         0.513287      0.575654      0.338038
      2.74408     11.78294      4.99958         0.665182      0.228058     -0.367671
      4.74629     12.55287      2.39776        -0.184758      0.205808     -0.203511
      6.43178      4.90248      0.43811         0.452764     -0.538368      0.174842
      6.59509      3.52024      4.98432         0.033465     -0.522047     -0.421519
      0.99898      2.73638      2.32305        -0.103617     -0.143996     -0.244236
      3.55402      5.26922      2.55253        -0.033824      0.013689     -0.237177
      3.75909      2.19525      0.43811        -0.704587     -0.617604     -0.913156
      2.74579      1.66047      5.45623         0.442922      0.064613     -0.175244
      7.30765      9.99928      2.52102        -0.172727      0.174401      0.097954
      0.04164     13.13795      0.43811        -0.661757      0.595031     -0.846392
     -0.86769     13.78372      5.35034        -0.079619     -0.210309     -0.125987
 -----------------------------------------------------------------------------------
    total drift:                                0.681608     -0.134313      1.153137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.42032324 eV

  energy  without entropy=     -189.96956376  energy(sigma->0) =     -190.27007008
 
 d Force =-0.2173445E-01[-0.130E+00, 0.870E-01]  d Energy = 0.2190026E+00-0.241E+00
 d Force = 0.2535647E+03[ 0.243E+03, 0.264E+03]  d Ewald  = 0.2537818E+03-0.217E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0251: real time      0.0251


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     11.40670      1.61587      3.21940
      1.61587     -3.74662     -0.04762
      3.21940     -0.04762      9.71252
  FORCES: max atom, RMS     0.841152    0.411792
  FORCE total and by dimension    2.255478    0.761449
  Stress total and by dimension   16.261574   11.406703


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0062: real time      0.0179
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1942: real time      0.1945
     LOOP+:  cpu time    180.6388: real time    181.5621


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0409: real time      2.0416
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.1117: real time      2.1124

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.1794552E+01  (-0.2556687E+02)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.2244170 magnetization 

 Broyden mixing:
  rms(total) = 0.28331E+01    rms(broyden)= 0.28330E+01
  rms(prec ) = 0.28776E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11667.82593171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.28953302
  PAW double counting   =     19480.67579044   -19149.50374644
  entropy T*S    EENTRO =        -0.42378626
  eigenvalues    EBANDS =     -2272.62113013
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.67938952 eV

  energy without entropy =     -188.25560326  energy(sigma->0) =     -188.53812743


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0304
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8522: real time      2.8547
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9228: real time      2.9355

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.1003736E+02  (-0.9429893E+01)
 number of electron     251.9999996 magnetization 
 augmentation part      -26.3036894 magnetization 

 Broyden mixing:
  rms(total) = 0.40316E+01    rms(broyden)= 0.40311E+01
  rms(prec ) = 0.54305E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3573
  0.3573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11661.85739487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.22108323
  PAW double counting   =     19893.50618327   -19562.24421367
  entropy T*S    EENTRO =        -0.10421217
  eigenvalues    EBANDS =     -2288.96807910
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -198.71675174 eV

  energy without entropy =     -198.61253957  energy(sigma->0) =     -198.68201435


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0311
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8788: real time      2.8802
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9515: real time      2.9620

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.5562708E+01  (-0.3784452E+02)
 number of electron     252.0000000 magnetization 
 augmentation part      -25.4740342 magnetization 

 Broyden mixing:
  rms(total) = 0.40548E+01    rms(broyden)= 0.40542E+01
  rms(prec ) = 0.54285E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3241
  0.5037  0.1445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.23999113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.37401068
  PAW double counting   =     19893.82313619   -19563.50223862
  entropy T*S    EENTRO =        -0.03737387
  eigenvalues    EBANDS =     -2283.42688486
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -204.27946004 eV

  energy without entropy =     -204.24208617  energy(sigma->0) =     -204.26700209


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0315
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8250: real time      2.8266
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0451
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8976: real time      2.9091

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.6529077E+01  (-0.3344611E+02)
 number of electron     252.0000009 magnetization 
 augmentation part      -24.5227183 magnetization 

 Broyden mixing:
  rms(total) = 0.43304E+01    rms(broyden)= 0.43299E+01
  rms(prec ) = 0.60426E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2926
  0.5957  0.1411  0.1411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11681.59130601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.51665544
  PAW double counting   =     19894.51865648   -19565.34167668
  entropy T*S    EENTRO =        -0.16118678
  eigenvalues    EBANDS =     -2279.47956071
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.80853669 eV

  energy without entropy =     -210.64734991  energy(sigma->0) =     -210.75480777


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8104: real time      2.8109
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8810: real time      2.8934

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.2147608E+01  (-0.2067420E+02)
 number of electron     251.9999998 magnetization 
 augmentation part      -24.8382658 magnetization 

 Broyden mixing:
  rms(total) = 0.51302E+01    rms(broyden)= 0.51298E+01
  rms(prec ) = 0.66916E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2483
  0.6160  0.1405  0.1405  0.0963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11693.89284673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.65884347
  PAW double counting   =     19896.24628247   -19568.23001572
  entropy T*S    EENTRO =        -0.35099751
  eigenvalues    EBANDS =     -2263.82207631
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -208.66092876 eV

  energy without entropy =     -208.30993126  energy(sigma->0) =     -208.54392959


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0306
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8877: real time      2.8889
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9590: real time      2.9688

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.3574767E+01  (-0.1076429E+02)
 number of electron     252.0000009 magnetization 
 augmentation part      -25.8362293 magnetization 

 Broyden mixing:
  rms(total) = 0.55304E+01    rms(broyden)= 0.55301E+01
  rms(prec ) = 0.74471E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2316
  0.6951  0.1419  0.1419  0.0894  0.0894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11699.41426882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.71929429
  PAW double counting   =     19895.16283702   -19567.81008030
  entropy T*S    EENTRO =        -0.09455385
  eigenvalues    EBANDS =     -2254.37927181
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -205.08616192 eV

  energy without entropy =     -204.99160807  energy(sigma->0) =     -205.05464397


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0337
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8564: real time      2.8574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9297: real time      2.9423

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.9962397E+00  (-0.1008717E+02)
 number of electron     252.0000023 magnetization 
 augmentation part      -26.3117273 magnetization 

 Broyden mixing:
  rms(total) = 0.75116E+01    rms(broyden)= 0.75114E+01
  rms(prec ) = 0.99217E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1995
  0.7011  0.1363  0.1363  0.0961  0.0961  0.0312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11703.20218086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.80064131
  PAW double counting   =     19891.96034835   -19565.21800027
  entropy T*S    EENTRO =        -0.03302800
  eigenvalues    EBANDS =     -2251.12006370
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -206.08240161 eV

  energy without entropy =     -206.04937362  energy(sigma->0) =     -206.07139228


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8380: real time      2.8399
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0457: real time      0.0457
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9098: real time      2.9231

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.5240300E+01  (-0.3852428E+01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.0017359 magnetization 

 Broyden mixing:
  rms(total) = 0.59218E+01    rms(broyden)= 0.59216E+01
  rms(prec ) = 0.78686E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1803
  0.6974  0.1645  0.1645  0.0842  0.0842  0.0336  0.0336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11705.69649558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.80686857
  PAW double counting   =     19890.37915660   -19563.65387020
  entropy T*S    EENTRO =        -0.05400406
  eigenvalues    EBANDS =     -2243.35363884
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -200.84210195 eV

  energy without entropy =     -200.78809789  energy(sigma->0) =     -200.82410060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0317: real time      0.0322
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9087: real time      2.9098
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9905: real time      2.9920

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.3133265E+01  (-0.2298777E+01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4284226 magnetization 

 Broyden mixing:
  rms(total) = 0.58363E+01    rms(broyden)= 0.58363E+01
  rms(prec ) = 0.78028E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1644
  0.6987  0.1618  0.1618  0.1010  0.1010  0.0316  0.0316  0.0280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11705.02964626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.81148696
  PAW double counting   =     19886.89934790   -19560.15200460
  entropy T*S    EENTRO =        -0.12389803
  eigenvalues    EBANDS =     -2240.84400423
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -197.70883670 eV

  energy without entropy =     -197.58493867  energy(sigma->0) =     -197.66753735


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0512: real time      3.0794
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1227: real time      3.1626

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.1586710E+01  (-0.8404778E+00)
 number of electron     252.0000006 magnetization 
 augmentation part      -29.4479960 magnetization 

 Broyden mixing:
  rms(total) = 0.35865E+01    rms(broyden)= 0.35862E+01
  rms(prec ) = 0.47762E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1577
  0.6964  0.1914  0.1914  0.1061  0.0691  0.0691  0.0379  0.0379  0.0205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11702.84075172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.80599205
  PAW double counting   =     19884.02077596   -19557.21965795
  entropy T*S    EENTRO =        -0.20581036
  eigenvalues    EBANDS =     -2241.41255629
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.12212674 eV

  energy without entropy =     -195.91631638  energy(sigma->0) =     -196.05352329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0305: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7683: real time      2.7693
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8497: real time      2.8510

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.8408861E+00  (-0.3425248E+01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.8057914 magnetization 

 Broyden mixing:
  rms(total) = 0.33690E+01    rms(broyden)= 0.33686E+01
  rms(prec ) = 0.43860E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1572
  0.6851  0.2317  0.2317  0.1415  0.0678  0.0678  0.0607  0.0322  0.0322  0.0213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11695.94278364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.76680331
  PAW double counting   =     19871.83649449   -19544.75006134
  entropy T*S    EENTRO =        -0.13250798
  eigenvalues    EBANDS =     -2247.78906708
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.28124068 eV

  energy without entropy =     -195.14873269  energy(sigma->0) =     -195.23707135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0294: real time      0.0299
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8211: real time      2.8231
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9014: real time      2.9038

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.4329299E+00  (-0.4481405E+01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4667137 magnetization 

 Broyden mixing:
  rms(total) = 0.42502E+01    rms(broyden)= 0.42499E+01
  rms(prec ) = 0.55702E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1588
  0.6431  0.3014  0.3014  0.1665  0.0792  0.0792  0.0431  0.0431  0.0341  0.0341
  0.0213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11691.35374228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72336427
  PAW double counting   =     19858.77250930   -19531.44609951
  entropy T*S    EENTRO =         0.06244046
  eigenvalues    EBANDS =     -2253.20252434
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.71417054 eV

  energy without entropy =     -195.77661101  energy(sigma->0) =     -195.73498403


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9226: real time      2.9272
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9934: real time      3.0083

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.2122162E+01  (-0.2597816E+01)
 number of electron     252.0000008 magnetization 
 augmentation part      -29.0433175 magnetization 

 Broyden mixing:
  rms(total) = 0.28553E+01    rms(broyden)= 0.28550E+01
  rms(prec ) = 0.38949E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1868
  0.6314  0.4524  0.4524  0.1857  0.1857  0.0794  0.0794  0.0435  0.0435  0.0331
  0.0331  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11682.64599141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.64114623
  PAW double counting   =     19835.79142531   -19507.85345390
  entropy T*S    EENTRO =        -0.13300864
  eigenvalues    EBANDS =     -2260.12200746
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.59200831 eV

  energy without entropy =     -193.45899967  energy(sigma->0) =     -193.54767209


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0309
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7701: real time      2.7751
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0434
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8401: real time      2.8557

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.1562528E+01  (-0.2619662E+00)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.7531390 magnetization 

 Broyden mixing:
  rms(total) = 0.20832E+01    rms(broyden)= 0.20831E+01
  rms(prec ) = 0.27804E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1982
  0.6197  0.5002  0.5002  0.2203  0.2203  0.1821  0.0792  0.0792  0.0435  0.0435
  0.0333  0.0333  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11677.92580702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.52044305
  PAW double counting   =     19818.07567777   -19489.21465594
  entropy T*S    EENTRO =        -0.31226637
  eigenvalues    EBANDS =     -2263.90275308
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.02948003 eV

  energy without entropy =     -191.71721366  energy(sigma->0) =     -191.92539124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7926: real time      2.8427
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8651: real time      2.9271

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.5285719E+00  (-0.1815947E+00)
 number of electron     252.0000008 magnetization 
 augmentation part      -28.6776618 magnetization 

 Broyden mixing:
  rms(total) = 0.14309E+01    rms(broyden)= 0.14307E+01
  rms(prec ) = 0.18858E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2273
  0.6064  0.6064  0.5575  0.3406  0.3406  0.1983  0.1983  0.0792  0.0792  0.0435
  0.0435  0.0333  0.0333  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11675.38883004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.47812307
  PAW double counting   =     19805.53988573   -19476.13086461
  entropy T*S    EENTRO =        -0.35054984
  eigenvalues    EBANDS =     -2266.37855396
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.50090808 eV

  energy without entropy =     -191.15035824  energy(sigma->0) =     -191.38405814


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9359: real time      2.9487
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0062: real time      3.0294

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4477333E+00  (-0.2246791E+00)
 number of electron     252.0000008 magnetization 
 augmentation part      -28.6972778 magnetization 

 Broyden mixing:
  rms(total) = 0.16327E+01    rms(broyden)= 0.16326E+01
  rms(prec ) = 0.22102E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2797
  0.8994  0.8994  0.4785  0.4785  0.3832  0.2993  0.2118  0.2118  0.0792  0.0792
  0.0435  0.0435  0.0333  0.0333  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.99509188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.44025260
  PAW double counting   =     19787.00800070   -19457.16941076
  entropy T*S    EENTRO =        -0.30176497
  eigenvalues    EBANDS =     -2268.76504201
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.05317475 eV

  energy without entropy =     -190.75140978  energy(sigma->0) =     -190.95258643


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0302
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6161: real time      2.6174
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6857: real time      2.6974

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.2106222E+00  (-0.6905343E+00)
 number of electron     252.0000003 magnetization 
 augmentation part      -27.9448194 magnetization 

 Broyden mixing:
  rms(total) = 0.20042E+01    rms(broyden)= 0.20038E+01
  rms(prec ) = 0.26861E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2833
  0.8442  0.8442  0.6519  0.6519  0.3168  0.3168  0.1953  0.1953  0.1830  0.0792
  0.0792  0.0435  0.0435  0.0333  0.0333  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11670.58981421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.37513513
  PAW double counting   =     19751.85953283   -19421.10869680
  entropy T*S    EENTRO =        -0.23658472
  eigenvalues    EBANDS =     -2271.87200635
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.84255256 eV

  energy without entropy =     -190.60596784  energy(sigma->0) =     -190.76369099


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9475: real time      2.9490
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0449
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0195: real time      3.0320

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.4463681E+00  (-0.6261878E+00)
 number of electron     252.0000008 magnetization 
 augmentation part      -28.3849928 magnetization 

 Broyden mixing:
  rms(total) = 0.14445E+01    rms(broyden)= 0.14442E+01
  rms(prec ) = 0.18758E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2925
  0.9509  0.9509  0.5698  0.5698  0.4320  0.2891  0.2891  0.1977  0.1977  0.1926
  0.0792  0.0792  0.0435  0.0435  0.0333  0.0333  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.58002930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40548836
  PAW double counting   =     19741.99990828   -19411.60990402
  entropy T*S    EENTRO =        -0.36533037
  eigenvalues    EBANDS =     -2268.97619898
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.39618447 eV

  energy without entropy =     -190.03085410  energy(sigma->0) =     -190.27440768


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9499: real time      2.9512
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0212: real time      3.0340

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.1455920E+00  (-0.2820188E+00)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.3395359 magnetization 

 Broyden mixing:
  rms(total) = 0.16042E+01    rms(broyden)= 0.16040E+01
  rms(prec ) = 0.21588E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2805
  0.9556  0.9556  0.5745  0.5745  0.4429  0.2961  0.2961  0.1986  0.1986  0.1928
  0.0792  0.0792  0.0435  0.0435  0.0333  0.0333  0.0214  0.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11670.95184249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.37382764
  PAW double counting   =     19732.43609697   -19401.73562622
  entropy T*S    EENTRO =        -0.27920901
  eigenvalues    EBANDS =     -2271.11490490
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.54177645 eV

  energy without entropy =     -190.26256744  energy(sigma->0) =     -190.44870678


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0296
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0268: real time      3.0297
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0977: real time      3.1101

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.2651376E-01  (-0.1211105E+00)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5396279 magnetization 

 Broyden mixing:
  rms(total) = 0.12049E+01    rms(broyden)= 0.12047E+01
  rms(prec ) = 0.16576E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2910
  1.0186  1.0186  0.6303  0.6303  0.3739  0.3739  0.2802  0.2802  0.1982  0.1982
  0.1732  0.0792  0.0792  0.0435  0.0435  0.0333  0.0333  0.0214  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11670.88675299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.37638465
  PAW double counting   =     19732.02465667   -19401.36714051
  entropy T*S    EENTRO =        -0.29470178
  eigenvalues    EBANDS =     -2271.09759028
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.51526269 eV

  energy without entropy =     -190.22056091  energy(sigma->0) =     -190.41702876


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7833: real time      2.7845
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8530: real time      2.8657

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.7538050E-01  (-0.1088647E+00)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4824744 magnetization 

 Broyden mixing:
  rms(total) = 0.11181E+01    rms(broyden)= 0.11178E+01
  rms(prec ) = 0.14708E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2882
  1.0436  1.0436  0.6138  0.6138  0.4001  0.4001  0.3184  0.3184  0.1945  0.1945
  0.1726  0.0792  0.0792  0.0961  0.0435  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11671.96027091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38721976
  PAW double counting   =     19720.67453254   -19390.04016749
  entropy T*S    EENTRO =        -0.34202360
  eigenvalues    EBANDS =     -2269.88905404
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43988219 eV

  energy without entropy =     -190.09785858  energy(sigma->0) =     -190.32587432


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9153: real time      2.9166
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9872: real time      3.0003

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.1021898E+00  (-0.1632652E+00)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.4760664 magnetization 

 Broyden mixing:
  rms(total) = 0.83150E+00    rms(broyden)= 0.83135E+00
  rms(prec ) = 0.10729E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2923
  1.1102  1.1102  0.5874  0.5874  0.4267  0.3856  0.3856  0.2672  0.2672  0.1931
  0.1931  0.1802  0.0792  0.0792  0.0907  0.0435  0.0435  0.0333  0.0333  0.0214
  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.24239494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38926435
  PAW double counting   =     19720.90693091   -19390.32993192
  entropy T*S    EENTRO =        -0.43377076
  eigenvalues    EBANDS =     -2269.35767156
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.33769235 eV

  energy without entropy =     -189.90392160  energy(sigma->0) =     -190.19310210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9599: real time      2.9970
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0321: real time      3.0807

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.7433423E-01  (-0.7870876E-01)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.6034549 magnetization 

 Broyden mixing:
  rms(total) = 0.52980E+00    rms(broyden)= 0.52961E+00
  rms(prec ) = 0.66244E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3062
  1.2359  1.2359  0.6088  0.6088  0.4618  0.3987  0.3987  0.2742  0.2742  0.2228
  0.1992  0.1992  0.1530  0.0792  0.0792  0.1121  0.0435  0.0435  0.0333  0.0333
  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11671.56295649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.37522245
  PAW double counting   =     19719.75687906   -19389.00664415
  entropy T*S    EENTRO =        -0.42717059
  eigenvalues    EBANDS =     -2270.12856997
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26335812 eV

  energy without entropy =     -189.83618753  energy(sigma->0) =     -190.12096792


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0324
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6625: real time      2.6636
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7338: real time      2.7463

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5504461E-02  (-0.2847189E-01)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.5102063 magnetization 

 Broyden mixing:
  rms(total) = 0.52973E+00    rms(broyden)= 0.52969E+00
  rms(prec ) = 0.68794E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3429
  1.5199  1.5199  0.6398  0.6398  0.4812  0.4812  0.3653  0.3653  0.3103  0.2725
  0.2725  0.1950  0.1950  0.1701  0.0792  0.0792  0.1058  0.0435  0.0435  0.0333
  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11671.05810902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35331709
  PAW double counting   =     19708.68259687   -19377.69185227
  entropy T*S    EENTRO =        -0.45151308
  eigenvalues    EBANDS =     -2270.82217481
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25785366 eV

  energy without entropy =     -189.80634058  energy(sigma->0) =     -190.10734930


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0297: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7800: real time      2.7808
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8598: real time      2.8612

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.5115946E-02  (-0.3210994E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.3406327 magnetization 

 Broyden mixing:
  rms(total) = 0.53534E+00    rms(broyden)= 0.53523E+00
  rms(prec ) = 0.68033E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3507
  1.5721  1.5721  0.6485  0.6485  0.5656  0.5656  0.3540  0.3540  0.3138  0.2648
  0.2648  0.2734  0.1962  0.1962  0.1674  0.0792  0.0792  0.1056  0.0435  0.0435
  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11670.74722447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.33348094
  PAW double counting   =     19681.88691077   -19350.56025163
  entropy T*S    EENTRO =        -0.47341777
  eigenvalues    EBANDS =     -2271.43234901
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26296960 eV

  energy without entropy =     -189.78955183  energy(sigma->0) =     -190.10516368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8589: real time      2.8600
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9312: real time      2.9424

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.1487961E-01  (-0.1196221E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.3780050 magnetization 

 Broyden mixing:
  rms(total) = 0.43653E+00    rms(broyden)= 0.43650E+00
  rms(prec ) = 0.54498E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3840
  1.7566  1.7566  0.7349  0.7349  0.6422  0.6422  0.3864  0.3864  0.3591  0.3591
  0.2730  0.2730  0.2753  0.1958  0.1958  0.1688  0.0792  0.0792  0.1056  0.0435
  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11670.88555895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34031341
  PAW double counting   =     19676.00350696   -19344.68775929
  entropy T*S    EENTRO =        -0.48974754
  eigenvalues    EBANDS =     -2271.25872614
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.24808999 eV

  energy without entropy =     -189.75834245  energy(sigma->0) =     -190.08484081


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9730: real time      2.9743
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0437: real time      3.0564

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.8029566E-02  (-0.1079565E-01)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.3978177 magnetization 

 Broyden mixing:
  rms(total) = 0.34908E+00    rms(broyden)= 0.34904E+00
  rms(prec ) = 0.44084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4256
  2.0372  2.0372  0.9263  0.9263  0.6325  0.6325  0.4417  0.4417  0.4015  0.4015
  0.3495  0.2731  0.2731  0.2721  0.1958  0.1958  0.1687  0.0792  0.0792  0.1056
  0.0435  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11671.24458808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34823962
  PAW double counting   =     19659.70429090   -19328.33194518
  entropy T*S    EENTRO =        -0.49715271
  eigenvalues    EBANDS =     -2270.94878654
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.24006042 eV

  energy without entropy =     -189.74290771  energy(sigma->0) =     -190.07434285


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0325
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9825: real time      2.9839
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0542: real time      3.0670

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.1478618E-01  (-0.8899934E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4044990 magnetization 

 Broyden mixing:
  rms(total) = 0.45414E+00    rms(broyden)= 0.45410E+00
  rms(prec ) = 0.58642E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4778
  2.3162  2.3162  1.2013  1.2013  0.6354  0.6354  0.6327  0.6327  0.3879  0.3879
  0.3587  0.3587  0.2734  0.2734  0.2707  0.1958  0.1958  0.1688  0.0792  0.0792
  0.1056  0.0435  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11671.61081375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35499679
  PAW double counting   =     19639.71370059   -19308.23562660
  entropy T*S    EENTRO =        -0.49603745
  eigenvalues    EBANDS =     -2270.71094774
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25484660 eV

  energy without entropy =     -189.75880915  energy(sigma->0) =     -190.08950078


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8329: real time      2.8344
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9051: real time      2.9176

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.7988045E-01  (-0.5197443E-01)
 number of electron     252.0000008 magnetization 
 augmentation part      -28.2789812 magnetization 

 Broyden mixing:
  rms(total) = 0.10705E+01    rms(broyden)= 0.10704E+01
  rms(prec ) = 0.14881E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4831
  2.4586  2.4586  1.2729  1.2729  0.6356  0.6356  0.6274  0.6274  0.3885  0.3885
  0.3762  0.3762  0.2734  0.2734  0.2679  0.1958  0.1958  0.1693  0.1729  0.0792
  0.0792  0.1056  0.0435  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.51495011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.36697467
  PAW double counting   =     19602.52959514   -19270.90476979
  entropy T*S    EENTRO =        -0.47837822
  eigenvalues    EBANDS =     -2270.06308030
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.33472705 eV

  energy without entropy =     -189.85634883  energy(sigma->0) =     -190.17526764


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7455: real time      2.7657
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0435: real time      0.0437
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8167: real time      2.8486

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.5745630E-01  (-0.3343182E-01)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.3570823 magnetization 

 Broyden mixing:
  rms(total) = 0.47003E+00    rms(broyden)= 0.46990E+00
  rms(prec ) = 0.65789E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4944
  2.5935  2.5935  1.3430  1.3430  0.6361  0.6361  0.6556  0.6556  0.3877  0.3877
  0.3787  0.3787  0.2733  0.2733  0.3150  0.2787  0.1958  0.1958  0.1882  0.1689
  0.0792  0.0792  0.1056  0.0435  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.56001238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.37204452
  PAW double counting   =     19591.99511921   -19260.33347439
  entropy T*S    EENTRO =        -0.50969537
  eigenvalues    EBANDS =     -2269.97113391
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.27727076 eV

  energy without entropy =     -189.76757538  energy(sigma->0) =     -190.10737230


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0055: real time      3.0130
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0476: real time      0.0487
    MIXING:  cpu time      0.0029: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.0821: real time      3.1026

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.7321842E-02  (-0.2549555E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.3995026 magnetization 

 Broyden mixing:
  rms(total) = 0.44127E+00    rms(broyden)= 0.44120E+00
  rms(prec ) = 0.57583E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5057
  2.3526  2.3526  1.6722  1.6722  0.7874  0.7874  0.6359  0.6359  0.3909  0.3909
  0.4112  0.4112  0.2732  0.2732  0.3335  0.2798  0.2798  0.1958  0.1958  0.2113
  0.1688  0.0792  0.0792  0.1056  0.0435  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.70626234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.37861132
  PAW double counting   =     19579.30928367   -19247.63114787
  entropy T*S    EENTRO =        -0.50486876
  eigenvalues    EBANDS =     -2269.84544650
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26994891 eV

  energy without entropy =     -189.76508015  energy(sigma->0) =     -190.10165933


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0336
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7647: real time      2.7722
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0434: real time      0.0435
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8364: real time      2.8563

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.2418650E-02  (-0.5727213E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4190796 magnetization 

 Broyden mixing:
  rms(total) = 0.45916E+00    rms(broyden)= 0.45915E+00
  rms(prec ) = 0.60303E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5140
  2.5750  2.1665  1.7670  1.7670  0.8469  0.8469  0.6357  0.6357  0.3931  0.3931
  0.4267  0.4267  0.3920  0.3155  0.3155  0.2734  0.2734  0.2742  0.1958  0.1958
  0.1689  0.1889  0.0792  0.0792  0.1056  0.0435  0.0435  0.0333  0.0333  0.0214
  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.89660727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38464403
  PAW double counting   =     19564.69437329   -19233.00441549
  entropy T*S    EENTRO =        -0.49978565
  eigenvalues    EBANDS =     -2269.67562074
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26753026 eV

  energy without entropy =     -189.76774462  energy(sigma->0) =     -190.10093505


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1907: real time      3.1942
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.2626: real time      3.2772

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.3759453E-02  (-0.2369857E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4296150 magnetization 

 Broyden mixing:
  rms(total) = 0.45683E+00    rms(broyden)= 0.45682E+00
  rms(prec ) = 0.60162E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5347
  3.1132  1.8751  1.8751  1.8045  0.9140  0.9140  0.6351  0.6351  0.5449  0.5449
  0.3901  0.3901  0.4095  0.4095  0.2734  0.2734  0.3397  0.2764  0.2764  0.1958
  0.1958  0.1973  0.1689  0.0792  0.0792  0.1056  0.0435  0.0435  0.0333  0.0333
  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.90941800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38700061
  PAW double counting   =     19559.14574141   -19227.46738539
  entropy T*S    EENTRO =        -0.50120140
  eigenvalues    EBANDS =     -2269.64838960
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26377081 eV

  energy without entropy =     -189.76256941  energy(sigma->0) =     -190.09670368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0317
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0688: real time      3.0706
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1391: real time      3.1524

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.4435535E-02  (-0.1571936E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4237934 magnetization 

 Broyden mixing:
  rms(total) = 0.43426E+00    rms(broyden)= 0.43425E+00
  rms(prec ) = 0.57171E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5678
  3.7041  2.0514  2.0514  1.4768  1.0767  1.0767  0.6352  0.6352  0.7010  0.7010
  0.3907  0.3907  0.4005  0.3893  0.3893  0.2734  0.2734  0.3115  0.3115  0.2833
  0.1958  0.1958  0.1689  0.1939  0.0792  0.0792  0.1056  0.0435  0.0435  0.0333
  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.77479672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38489679
  PAW double counting   =     19555.47118061   -19223.78110472
  entropy T*S    EENTRO =        -0.50255796
  eigenvalues    EBANDS =     -2269.78683483
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25933528 eV

  energy without entropy =     -189.75677732  energy(sigma->0) =     -190.09181596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7463: real time      2.7588
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8186: real time      2.8427

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.5258682E-02  (-0.1843620E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4516264 magnetization 

 Broyden mixing:
  rms(total) = 0.41649E+00    rms(broyden)= 0.41649E+00
  rms(prec ) = 0.54932E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6040
  3.9656  2.3833  2.3833  1.3355  1.2551  1.2551  0.7772  0.7772  0.6354  0.6354
  0.3911  0.3911  0.4318  0.4318  0.4022  0.4022  0.3653  0.2734  0.2734  0.2783
  0.2783  0.1958  0.1958  0.1689  0.1946  0.0792  0.0792  0.1056  0.0435  0.0435
  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.74363684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38612924
  PAW double counting   =     19551.74967951   -19220.07900518
  entropy T*S    EENTRO =        -0.49351174
  eigenvalues    EBANDS =     -2269.80361315
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25407659 eV

  energy without entropy =     -189.76056485  energy(sigma->0) =     -190.08957268


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8838: real time      2.9370
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9556: real time      3.0190

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.1720619E-01  (-0.3687344E-02)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4803321 magnetization 

 Broyden mixing:
  rms(total) = 0.27346E+00    rms(broyden)= 0.27344E+00
  rms(prec ) = 0.35808E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5984
  3.8804  2.4468  2.4468  1.3784  1.2746  1.2746  0.7793  0.7793  0.6355  0.6355
  0.3912  0.3912  0.4260  0.4260  0.4398  0.3729  0.3729  0.2734  0.2734  0.2816
  0.2816  0.2693  0.1958  0.1958  0.1945  0.1689  0.0792  0.0792  0.1056  0.0435
  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.85695753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38910572
  PAW double counting   =     19548.78534970   -19217.15876564
  entropy T*S    EENTRO =        -0.49430153
  eigenvalues    EBANDS =     -2269.63118269
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23687040 eV

  energy without entropy =     -189.74256887  energy(sigma->0) =     -190.07210322


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7745: real time      2.7756
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8460: real time      2.8580

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.2006100E-02  (-0.1022785E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4833719 magnetization 

 Broyden mixing:
  rms(total) = 0.24672E+00    rms(broyden)= 0.24672E+00
  rms(prec ) = 0.32221E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  3.8602  2.5362  2.5362  1.3739  1.3116  1.3116  0.7689  0.7689  0.6355  0.6355
  0.5943  0.5943  0.3910  0.3910  0.4120  0.4120  0.3982  0.3982  0.3513  0.2734
  0.2734  0.2776  0.2776  0.1958  0.1958  0.1945  0.1689  0.0792  0.0792  0.1056
  0.0435  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.82444826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38802209
  PAW double counting   =     19548.81234989   -19217.18976057
  entropy T*S    EENTRO =        -0.49378755
  eigenvalues    EBANDS =     -2269.65712147
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23486430 eV

  energy without entropy =     -189.74107675  energy(sigma->0) =     -190.07026845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0311: real time      0.0316
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      2.8247: real time      2.8261
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9072: real time      2.9091

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.3024251E-02  (-0.1091621E-02)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4867027 magnetization 

 Broyden mixing:
  rms(total) = 0.19321E+00    rms(broyden)= 0.19320E+00
  rms(prec ) = 0.25005E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6378
  3.9632  2.6371  2.6371  1.4272  1.4272  1.3239  0.9910  0.9910  0.6354  0.6354
  0.7134  0.7134  0.4727  0.4727  0.3911  0.3911  0.3815  0.3815  0.3703  0.2734
  0.2734  0.3286  0.2769  0.2769  0.1958  0.1958  0.1945  0.1689  0.0792  0.0792
  0.1056  0.0435  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.86630327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38798137
  PAW double counting   =     19548.31535030   -19216.69473407
  entropy T*S    EENTRO =        -0.49490416
  eigenvalues    EBANDS =     -2269.60911178
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23184005 eV

  energy without entropy =     -189.73693589  energy(sigma->0) =     -190.06687199


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0339
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9228: real time      2.9235
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9949: real time      3.0086

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1196822E-02  (-0.8218791E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4790017 magnetization 

 Broyden mixing:
  rms(total) = 0.17496E+00    rms(broyden)= 0.17495E+00
  rms(prec ) = 0.22644E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  4.0997  2.8842  2.8842  1.7023  1.7023  1.2637  1.1215  1.1215  0.7886  0.7886
  0.6354  0.6354  0.5160  0.5160  0.3911  0.3911  0.3923  0.3923  0.3984  0.3984
  0.2734  0.2734  0.3277  0.2771  0.2771  0.1958  0.1958  0.1689  0.1945  0.0792
  0.0792  0.1056  0.0435  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.89526781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38724164
  PAW double counting   =     19547.17228461   -19215.54405410
  entropy T*S    EENTRO =        -0.49906203
  eigenvalues    EBANDS =     -2269.58166711
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23064323 eV

  energy without entropy =     -189.73158119  energy(sigma->0) =     -190.06428922


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7735: real time      2.7747
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8458: real time      2.8580

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.1451892E-02  (-0.7079060E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4769350 magnetization 

 Broyden mixing:
  rms(total) = 0.14907E+00    rms(broyden)= 0.14906E+00
  rms(prec ) = 0.19613E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  4.1291  3.2725  3.2725  1.8167  1.8167  1.2620  1.1851  1.1851  0.8235  0.8235
  0.6354  0.6354  0.5950  0.5950  0.3911  0.3911  0.4527  0.4527  0.3864  0.3864
  0.2734  0.2734  0.3567  0.3312  0.2768  0.2768  0.1958  0.1958  0.1945  0.1689
  0.0792  0.0792  0.1056  0.0435  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.89700305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38625812
  PAW double counting   =     19546.09967862   -19214.46004005
  entropy T*S    EENTRO =        -0.50115110
  eigenvalues    EBANDS =     -2269.58681544
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22919133 eV

  energy without entropy =     -189.72804024  energy(sigma->0) =     -190.06214097


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0307
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.4967: real time      2.4976
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.5678: real time      2.5793

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.4016169E-03  (-0.4608820E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4699935 magnetization 

 Broyden mixing:
  rms(total) = 0.14874E+00    rms(broyden)= 0.14874E+00
  rms(prec ) = 0.19598E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7309
  4.2086  3.5002  3.5002  1.9625  1.9625  1.2597  1.2597  1.2323  0.8891  0.8891
  0.6354  0.6354  0.6701  0.6701  0.4989  0.4989  0.3911  0.3911  0.3915  0.3915
  0.3796  0.3796  0.2734  0.2734  0.3252  0.2768  0.2768  0.1958  0.1958  0.1945
  0.1689  0.0792  0.0792  0.1056  0.0435  0.0435  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.91675650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38579672
  PAW double counting   =     19544.81211006   -19213.16638923
  entropy T*S    EENTRO =        -0.50494289
  eigenvalues    EBANDS =     -2269.56848944
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22878972 eV

  energy without entropy =     -189.72384683  energy(sigma->0) =     -190.06047542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0310
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.4966: real time      2.4975
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.5679: real time      2.5799

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1601794E-02  (-0.4220442E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4828779 magnetization 

 Broyden mixing:
  rms(total) = 0.10374E+00    rms(broyden)= 0.10374E+00
  rms(prec ) = 0.13556E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7347
  4.1104  3.6054  3.6054  2.0114  2.0114  1.2982  1.2982  1.2612  0.9159  0.9159
  0.6354  0.6354  0.7023  0.7023  0.5222  0.5222  0.3911  0.3911  0.4091  0.4091
  0.3941  0.3941  0.2734  0.2734  0.3409  0.3256  0.2768  0.2768  0.1958  0.1958
  0.1945  0.1689  0.0792  0.0792  0.0435  0.0435  0.0333  0.0333  0.1056  0.0214
  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.93240425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38633190
  PAW double counting   =     19543.91045550   -19212.26737526
  entropy T*S    EENTRO =        -0.50106864
  eigenvalues    EBANDS =     -2269.55300875
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22718792 eV

  energy without entropy =     -189.72611928  energy(sigma->0) =     -190.06016504


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2262: real time      2.2268
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0456: real time      0.0778
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.2993: real time      2.3433

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.4431738E-03  (-0.2151706E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4834288 magnetization 

 Broyden mixing:
  rms(total) = 0.92358E-01    rms(broyden)= 0.92357E-01
  rms(prec ) = 0.12032E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7478
  4.0959  3.7594  3.7594  2.0754  2.0754  1.3479  1.3479  1.2702  0.9587  0.9587
  0.6354  0.6354  0.7324  0.7324  0.5761  0.5761  0.3911  0.3911  0.4719  0.4719
  0.3881  0.3881  0.2734  0.2734  0.3661  0.3661  0.3222  0.2768  0.2768  0.1958
  0.1958  0.1689  0.1945  0.0792  0.0792  0.1056  0.0435  0.0435  0.0333  0.0333
  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.93850317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38640788
  PAW double counting   =     19543.71743276   -19212.07881798
  entropy T*S    EENTRO =        -0.50209104
  eigenvalues    EBANDS =     -2269.54105477
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22674475 eV

  energy without entropy =     -189.72465371  energy(sigma->0) =     -190.05938107


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0059: real time      2.0067
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0464: real time      0.0464
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0814: real time      2.0931

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.5890406E-04  (-0.1592681E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4867274 magnetization 

 Broyden mixing:
  rms(total) = 0.90706E-01    rms(broyden)= 0.90704E-01
  rms(prec ) = 0.11771E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  4.1780  4.0380  4.0380  2.2366  2.2366  1.4587  1.4587  1.2310  1.0527  1.0527
  0.8074  0.8074  0.6354  0.6354  0.6132  0.6132  0.3911  0.3911  0.4940  0.4940
  0.3918  0.3918  0.3975  0.3975  0.2734  0.2734  0.3374  0.3178  0.2769  0.2769
  0.1958  0.1958  0.1689  0.1945  0.0792  0.0792  0.1056  0.0435  0.0435  0.0333
  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.95562162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38647365
  PAW double counting   =     19543.36704801   -19211.72696997
  entropy T*S    EENTRO =        -0.50071275
  eigenvalues    EBANDS =     -2269.52690254
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22680365 eV

  energy without entropy =     -189.72609090  energy(sigma->0) =     -190.05989940


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9941: real time      1.9952
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0460: real time      0.0460
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.0684: real time      2.0808

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.3241476E-03  (-0.1037511E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4895227 magnetization 

 Broyden mixing:
  rms(total) = 0.79271E-01    rms(broyden)= 0.79270E-01
  rms(prec ) = 0.10256E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  4.5533  4.5533  3.9014  2.4431  2.4431  1.5616  1.5616  1.3457  1.1454  1.1454
  0.8643  0.8643  0.6354  0.6354  0.6817  0.6817  0.5223  0.5223  0.3911  0.3911
  0.4406  0.4406  0.3914  0.3914  0.3880  0.2734  0.2734  0.3368  0.3145  0.2769
  0.2769  0.1958  0.1958  0.1689  0.1945  0.0792  0.0792  0.1056  0.0435  0.0435
  0.0333  0.0333  0.0214  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.97329940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38655230
  PAW double counting   =     19543.14814944   -19211.51004066
  entropy T*S    EENTRO =        -0.50066782
  eigenvalues    EBANDS =     -2269.50705493
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22647951 eV

  energy without entropy =     -189.72581169  energy(sigma->0) =     -190.05959023


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0321
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.3169: real time      2.3177
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0023: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3894: real time      2.4019

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.4836849E-03  (-0.1583821E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4928328 magnetization 

 Broyden mixing:
  rms(total) = 0.58830E-01    rms(broyden)= 0.58826E-01
  rms(prec ) = 0.76408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8825
  5.0173  4.4937  4.4937  2.5807  2.5807  1.5956  1.5956  1.2186  1.2186  0.9102
  0.9102  0.7104  0.7104  0.7175  0.7175  0.5237  0.5237  0.5042  0.5042  0.4001
  0.4001  0.4204  0.3600  0.3600  0.3241  0.2469  0.2469  0.2643  0.2643  0.0913
  0.0679  0.0547  0.0547  0.0441  0.0441  0.0251  0.0251  0.0148  0.0184  0.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11672.96806636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38565675
  PAW double counting   =     19542.36251030   -19210.72097569
  entropy T*S    EENTRO =        -0.49938524
  eigenvalues    EBANDS =     -2269.51561714
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22599582 eV

  energy without entropy =     -189.72661059  energy(sigma->0) =     -190.05953408


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7188: real time      2.7204
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.7921: real time      2.8044

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.3701337E-03  (-0.4094530E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.5009166 magnetization 

 Broyden mixing:
  rms(total) = 0.36407E-01    rms(broyden)= 0.36395E-01
  rms(prec ) = 0.48470E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8822
  5.0442  4.6301  4.6301  2.5833  2.5833  1.6376  1.6376  1.2493  1.2493  0.9103
  0.9103  0.6985  0.6985  0.7169  0.7169  0.4044  0.4044  0.5098  0.5098  0.4966
  0.4966  0.4835  0.4227  0.3519  0.3519  0.2519  0.2519  0.3146  0.2682  0.2682
  0.0884  0.0751  0.0539  0.0539  0.0419  0.0419  0.0262  0.0262  0.0150  0.0186
  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11673.00456673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38569315
  PAW double counting   =     19539.95458858   -19208.31317788
  entropy T*S    EENTRO =        -0.49771668
  eigenvalues    EBANDS =     -2269.48032769
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22562569 eV

  energy without entropy =     -189.72790901  energy(sigma->0) =     -190.05972013


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0447: real time      2.0455
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1198: real time      2.1308

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.3942939E-04  (-0.1175209E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.5028939 magnetization 

 Broyden mixing:
  rms(total) = 0.25415E-01    rms(broyden)= 0.25413E-01
  rms(prec ) = 0.33412E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8887
  5.0390  4.7033  4.7033  2.5847  2.5847  1.6910  1.6910  1.2728  1.2728  0.9205
  0.9205  0.7045  0.7045  0.6652  0.6652  0.6781  0.6781  0.5247  0.5247  0.5238
  0.5238  0.4032  0.4032  0.4141  0.3563  0.3563  0.3208  0.2761  0.2761  0.2219
  0.2219  0.1024  0.0601  0.0601  0.0620  0.0432  0.0432  0.0454  0.0251  0.0251
  0.0148  0.0187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11673.02550912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38587838
  PAW double counting   =     19539.90169091   -19208.26229865
  entropy T*S    EENTRO =        -0.49728175
  eigenvalues    EBANDS =     -2269.45794761
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22558626 eV

  energy without entropy =     -189.72830451  energy(sigma->0) =     -190.05982568


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6346: real time      1.6352
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7061: real time      1.7182

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.9210180E-05  (-0.4886115E-04)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.5042691 magnetization 

 Broyden mixing:
  rms(total) = 0.20207E-01    rms(broyden)= 0.20204E-01
  rms(prec ) = 0.26572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9039
  5.0270  4.8996  4.8996  2.5683  2.5683  1.7929  1.7929  1.3193  1.3193  0.8989
  0.8989  0.8994  0.8994  0.7401  0.7401  0.6948  0.6948  0.5259  0.5259  0.3998
  0.3998  0.5082  0.5082  0.4278  0.3720  0.3720  0.2345  0.2345  0.3421  0.2893
  0.2893  0.2883  0.0993  0.0581  0.0581  0.0437  0.0437  0.0623  0.0249  0.0249
  0.0148  0.0186  0.0480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11673.04424350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38627810
  PAW double counting   =     19539.97432193   -19208.34048128
  entropy T*S    EENTRO =        -0.49776371
  eigenvalues    EBANDS =     -2269.43357015
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22557705 eV

  energy without entropy =     -189.72781334  energy(sigma->0) =     -190.05965581


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0295
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6284: real time      1.6289
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.7016: real time      1.7116

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.7207967E-05  (-0.2540329E-04)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.5035263 magnetization 

 Broyden mixing:
  rms(total) = 0.18450E-01    rms(broyden)= 0.18448E-01
  rms(prec ) = 0.24438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9241
  5.0575  4.9925  4.9925  2.5484  2.5484  1.9580  1.9580  1.3364  1.3364  1.2044
  1.2044  0.8991  0.8991  0.7113  0.7113  0.6957  0.6957  0.5675  0.5675  0.5603
  0.5275  0.5275  0.4003  0.4003  0.4326  0.3702  0.3702  0.2385  0.2385  0.3459
  0.2880  0.2880  0.2959  0.0948  0.0651  0.0555  0.0555  0.0440  0.0440  0.0250
  0.0250  0.0149  0.0493  0.0183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11673.04654097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38621929
  PAW double counting   =     19540.01060414   -19208.37800484
  entropy T*S    EENTRO =        -0.49818440
  eigenvalues    EBANDS =     -2269.42954462
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22556984 eV

  energy without entropy =     -189.72738544  energy(sigma->0) =     -190.05950837


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6252: real time      1.6260
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6963: real time      1.7081

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1318393E-04  (-0.1355900E-04)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.5031703 magnetization 

 Broyden mixing:
  rms(total) = 0.13923E-01    rms(broyden)= 0.13921E-01
  rms(prec ) = 0.18077E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8653
  5.0512  4.0289  3.0797  3.0797  2.0394  2.0394  1.4409  1.4409  1.1489  1.1489
  0.8329  0.8329  0.6358  0.6358  0.6855  0.6855  0.6062  0.6062  0.5486  0.5259
  0.4385  0.4385  0.3321  0.3321  0.4003  0.3285  0.3285  0.2840  0.1483  0.0826
  0.0826  0.0553  0.0438  0.0438  0.0353  0.0353  0.0201  0.0201  0.0209  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11673.04609710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38617407
  PAW double counting   =     19540.03720134   -19208.40913159
  entropy T*S    EENTRO =        -0.49878440
  eigenvalues    EBANDS =     -2269.42480053
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22555666 eV

  energy without entropy =     -189.72677226  energy(sigma->0) =     -190.05929519


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8611: real time      1.8621
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9327: real time      1.9437

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1696675E-04  (-0.1407011E-04)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.5048673 magnetization 

 Broyden mixing:
  rms(total) = 0.95296E-02    rms(broyden)= 0.95277E-02
  rms(prec ) = 0.12129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8889
  5.0561  4.6981  3.2422  3.2422  2.0588  2.0588  1.4383  1.4383  1.1221  1.1221
  0.8696  0.8696  0.6356  0.6356  0.6928  0.6928  0.6871  0.6871  0.6017  0.5904
  0.4933  0.4566  0.4566  0.3406  0.3406  0.3598  0.3598  0.3230  0.2361  0.1644
  0.0828  0.0828  0.0583  0.0321  0.0321  0.0401  0.0401  0.0475  0.0210  0.0210
  0.0190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11673.05220477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38615625
  PAW double counting   =     19540.22609395   -19208.60495805
  entropy T*S    EENTRO =        -0.49852420
  eigenvalues    EBANDS =     -2269.41198443
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22553969 eV

  energy without entropy =     -189.72701549  energy(sigma->0) =     -190.05936496


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6640: real time      1.6649
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6901: real time      1.7016

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.6318183E-05  (-0.5817669E-05)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.5048673 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5120.44300965
  -Hartree energ DENC   =    -11673.04353024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38595501
  PAW double counting   =     19540.26630484   -19208.64694693
  entropy T*S    EENTRO =        -0.49892675
  eigenvalues    EBANDS =     -2269.41827087
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22553337 eV

  energy without entropy =     -189.72660662  energy(sigma->0) =     -190.05922445


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.9109       2 -81.9115       3 -81.8565       4 -81.9128       5 -81.9339
       6 -81.8563       7 -81.8133       8 -81.8313       9 -81.8779      10 -81.8169
      11 -81.8400      12 -81.8982      13 -88.5665      14 -88.5011      15 -89.7939
      16 -88.5328      17 -88.5414      18 -89.8139      19 -88.5363      20 -88.5623
      21 -89.5309      22 -88.5743      23 -88.5214      24 -89.5491      25 -89.1268
      26 -88.9709      27 -88.7974      28 -89.1272      29 -88.9458      30 -88.7688
 
 
 
 E-fermi :   2.5504     XC(G=0):  -6.8114     alpha+bet : -7.7536

 Fermi energy:         2.5503845697

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6918      2.00000
      2     -32.6569      2.00000
      3     -32.6382      2.00000
      4     -32.6364      2.00000
      5     -32.6112      2.00000
      6     -32.5373      2.00000
      7     -32.5001      2.00000
      8     -32.4633      2.00000
      9     -32.2878      2.00000
     10     -32.2824      2.00000
     11     -32.2372      2.00000
     12     -32.1742      2.00000
     13     -16.1521      2.00000
     14     -16.0932      2.00000
     15     -15.9621      2.00000
     16     -15.9159      2.00000
     17     -15.8322      2.00000
     18     -15.7842      2.00000
     19     -15.7771      2.00000
     20     -15.7527      2.00000
     21     -15.6888      2.00000
     22     -15.6737      2.00000
     23     -15.6446      2.00000
     24     -15.5786      2.00000
     25     -15.5733      2.00000
     26     -15.5564      2.00000
     27     -15.5472      2.00000
     28     -15.5069      2.00000
     29     -15.4929      2.00000
     30     -15.4703      2.00000
     31     -15.4370      2.00000
     32     -15.4168      2.00000
     33     -15.3937      2.00000
     34     -15.3623      2.00000
     35     -15.3549      2.00000
     36     -15.3363      2.00000
     37     -15.3283      2.00000
     38     -15.3072      2.00000
     39     -15.2658      2.00000
     40     -15.2343      2.00000
     41     -15.2186      2.00000
     42     -15.1941      2.00000
     43     -15.1774      2.00000
     44     -15.1606      2.00000
     45     -15.0652      2.00000
     46     -15.0190      2.00000
     47     -14.9994      2.00000
     48     -14.8222      2.00000
     49     -10.6337      2.00000
     50     -10.5088      2.00000
     51     -10.2903      2.00000
     52     -10.2655      2.00000
     53      -9.9890      2.00000
     54      -9.8465      2.00000
     55      -9.7193      2.00000
     56      -9.6735      2.00000
     57      -9.6379      2.00000
     58      -9.5343      2.00000
     59      -9.4883      2.00000
     60      -9.2678      2.00000
     61      -9.1775      2.00000
     62      -9.1213      2.00000
     63      -9.0771      2.00000
     64      -9.0469      2.00000
     65      -8.9056      2.00000
     66      -8.8273      2.00000
     67      -2.5090      2.00000
     68      -2.4489      2.00000
     69      -2.2966      2.00000
     70      -2.2360      2.00000
     71      -1.9839      2.00000
     72      -1.9485      2.00000
     73      -1.7862      2.00000
     74      -1.7300      2.00000
     75      -1.6913      2.00000
     76      -1.6403      2.00000
     77      -1.5023      2.00000
     78      -1.4298      2.00000
     79      -1.3054      2.00000
     80      -1.2050      2.00000
     81      -1.1896      2.00000
     82      -1.1157      2.00000
     83      -1.0753      2.00000
     84      -0.9817      2.00000
     85      -0.9298      2.00000
     86      -0.8952      2.00000
     87      -0.7066      2.00000
     88      -0.6816      2.00000
     89      -0.6767      2.00000
     90      -0.6307      2.00000
     91      -0.5993      2.00000
     92      -0.5598      2.00000
     93      -0.4723      2.00000
     94      -0.4366      2.00000
     95      -0.3957      2.00000
     96      -0.3142      2.00000
     97      -0.2688      2.00000
     98      -0.2362      2.00000
     99      -0.1651      2.00000
    100      -0.1497      2.00000
    101      -0.1220      2.00000
    102      -0.0008      2.00000
    103       0.0366      2.00000
    104       0.0889      2.00000
    105       0.0978      2.00000
    106       0.1338      2.00000
    107       0.1984      2.00000
    108       0.2587      2.00000
    109       0.3041      2.00000
    110       0.3243      2.00000
    111       0.3373      2.00000
    112       0.3872      2.00000
    113       0.4758      2.00000
    114       0.4905      2.00000
    115       0.5123      2.00000
    116       0.7403      2.00000
    117       0.7455      2.00000
    118       0.7571      2.00000
    119       1.1351      2.00000
    120       1.2564      2.00000
    121       2.1405      2.01358
    122       2.5125      1.31426
    123       2.5222      1.23554
    124       2.5411      1.07824
    125       2.5638      0.88716
    126       2.6016      0.58212
    127       2.6064      0.54606
    128       2.6104      0.51693
    129       2.6181      0.46162
    130       2.6225      0.43148
    131       2.6299      0.38212
    132       2.6415      0.31076
    133       2.6504      0.25976
    134       2.6512      0.25547
    135       2.6521      0.25054
    136       2.6549      0.23556
    137       2.6558      0.23053
    138       2.6667      0.17675
    139       2.6759      0.13588
    140       2.6822      0.11060
    141       2.6832      0.10658
    142       2.6840      0.10358
    143       2.6939      0.06815
    144       2.7007      0.04670
    145       2.7043      0.03638
    146       2.7113      0.01762
    147       2.7131      0.01323
    148       2.7181      0.00154
    149       2.7248     -0.01259
    150       2.7268     -0.01631
    151       2.7329     -0.02698
    152       2.7384     -0.03553

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6879      2.00000
      2     -32.6606      2.00000
      3     -32.6382      2.00000
      4     -32.6369      2.00000
      5     -32.6113      2.00000
      6     -32.5342      2.00000
      7     -32.5004      2.00000
      8     -32.4663      2.00000
      9     -32.2880      2.00000
     10     -32.2825      2.00000
     11     -32.2336      2.00000
     12     -32.1781      2.00000
     13     -16.1309      2.00000
     14     -16.0714      2.00000
     15     -15.9727      2.00000
     16     -15.9328      2.00000
     17     -15.8048      2.00000
     18     -15.7737      2.00000
     19     -15.7476      2.00000
     20     -15.7406      2.00000
     21     -15.6680      2.00000
     22     -15.6460      2.00000
     23     -15.6238      2.00000
     24     -15.6076      2.00000
     25     -15.5792      2.00000
     26     -15.5598      2.00000
     27     -15.5418      2.00000
     28     -15.5110      2.00000
     29     -15.4937      2.00000
     30     -15.4739      2.00000
     31     -15.4319      2.00000
     32     -15.4172      2.00000
     33     -15.3982      2.00000
     34     -15.3829      2.00000
     35     -15.3621      2.00000
     36     -15.3362      2.00000
     37     -15.3232      2.00000
     38     -15.3014      2.00000
     39     -15.2644      2.00000
     40     -15.2401      2.00000
     41     -15.2238      2.00000
     42     -15.1965      2.00000
     43     -15.1836      2.00000
     44     -15.1788      2.00000
     45     -15.0872      2.00000
     46     -15.0510      2.00000
     47     -14.9973      2.00000
     48     -14.8866      2.00000
     49     -10.5764      2.00000
     50     -10.4937      2.00000
     51     -10.2711      2.00000
     52     -10.2554      2.00000
     53      -9.9607      2.00000
     54      -9.8616      2.00000
     55      -9.7231      2.00000
     56      -9.6786      2.00000
     57      -9.5851      2.00000
     58      -9.4857      2.00000
     59      -9.4449      2.00000
     60      -9.3081      2.00000
     61      -9.2205      2.00000
     62      -9.1441      2.00000
     63      -9.0809      2.00000
     64      -9.0409      2.00000
     65      -8.9498      2.00000
     66      -8.8829      2.00000
     67      -2.5288      2.00000
     68      -2.4910      2.00000
     69      -2.2346      2.00000
     70      -2.2076      2.00000
     71      -2.0209      2.00000
     72      -1.9298      2.00000
     73      -1.7947      2.00000
     74      -1.7701      2.00000
     75      -1.7235      2.00000
     76      -1.6498      2.00000
     77      -1.4680      2.00000
     78      -1.4552      2.00000
     79      -1.2993      2.00000
     80      -1.2874      2.00000
     81      -1.1900      2.00000
     82      -1.1667      2.00000
     83      -1.1207      2.00000
     84      -1.0144      2.00000
     85      -0.8948      2.00000
     86      -0.8493      2.00000
     87      -0.7383      2.00000
     88      -0.7299      2.00000
     89      -0.6865      2.00000
     90      -0.6582      2.00000
     91      -0.6303      2.00000
     92      -0.5860      2.00000
     93      -0.5175      2.00000
     94      -0.4737      2.00000
     95      -0.4065      2.00000
     96      -0.3425      2.00000
     97      -0.2625      2.00000
     98      -0.1875      2.00000
     99      -0.1654      2.00000
    100      -0.1111      2.00000
    101      -0.0469      2.00000
    102       0.0155      2.00000
    103       0.0395      2.00000
    104       0.0781      2.00000
    105       0.1311      2.00000
    106       0.1677      2.00000
    107       0.2017      2.00000
    108       0.2352      2.00000
    109       0.2694      2.00000
    110       0.3243      2.00000
    111       0.3434      2.00000
    112       0.3849      2.00000
    113       0.5227      2.00000
    114       0.5355      2.00000
    115       0.6738      2.00000
    116       0.7340      2.00000
    117       0.7590      2.00000
    118       0.8568      2.00000
    119       1.0899      2.00000
    120       1.2177      2.00000
    121       2.2735      2.06466
    122       2.4822      1.54157
    123       2.5026      1.39218
    124       2.5651      0.87550
    125       2.5727      0.81230
    126       2.5921      0.65511
    127       2.5997      0.59654
    128       2.6103      0.51713
    129       2.6168      0.47084
    130       2.6257      0.40979
    131       2.6337      0.35796
    132       2.6400      0.31945
    133       2.6471      0.27828
    134       2.6495      0.26443
    135       2.6553      0.23339
    136       2.6593      0.21267
    137       2.6653      0.18340
    138       2.6688      0.16717
    139       2.6716      0.15439
    140       2.6744      0.14243
    141       2.6844      0.10197
    142       2.6870      0.09224
    143       2.6927      0.07242
    144       2.6987      0.05276
    145       2.6996      0.05004
    146       2.7065      0.03025
    147       2.7126      0.01446
    148       2.7148      0.00905
    149       2.7199     -0.00257
    150       2.7223     -0.00754
    151       2.7292     -0.02071
    152       2.7349     -0.03016

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6824      2.00000
      2     -32.6656      2.00000
      3     -32.6380      2.00000
      4     -32.6374      2.00000
      5     -32.6112      2.00000
      6     -32.5307      2.00000
      7     -32.5007      2.00000
      8     -32.4694      2.00000
      9     -32.2880      2.00000
     10     -32.2825      2.00000
     11     -32.2293      2.00000
     12     -32.1825      2.00000
     13     -16.0875      2.00000
     14     -16.0823      2.00000
     15     -15.9641      2.00000
     16     -15.9574      2.00000
     17     -15.7642      2.00000
     18     -15.7595      2.00000
     19     -15.7132      2.00000
     20     -15.6940      2.00000
     21     -15.6740      2.00000
     22     -15.6565      2.00000
     23     -15.6146      2.00000
     24     -15.5968      2.00000
     25     -15.5872      2.00000
     26     -15.5629      2.00000
     27     -15.5442      2.00000
     28     -15.4950      2.00000
     29     -15.4864      2.00000
     30     -15.4780      2.00000
     31     -15.4756      2.00000
     32     -15.4264      2.00000
     33     -15.4117      2.00000
     34     -15.3791      2.00000
     35     -15.3676      2.00000
     36     -15.3465      2.00000
     37     -15.3063      2.00000
     38     -15.2942      2.00000
     39     -15.2578      2.00000
     40     -15.2242      2.00000
     41     -15.2165      2.00000
     42     -15.2086      2.00000
     43     -15.1873      2.00000
     44     -15.1829      2.00000
     45     -15.1265      2.00000
     46     -15.1231      2.00000
     47     -14.9785      2.00000
     48     -14.9565      2.00000
     49     -10.5070      2.00000
     50     -10.4892      2.00000
     51     -10.2511      2.00000
     52     -10.2489      2.00000
     53      -9.9015      2.00000
     54      -9.8935      2.00000
     55      -9.7207      2.00000
     56      -9.6974      2.00000
     57      -9.4933      2.00000
     58      -9.4371      2.00000
     59      -9.3934      2.00000
     60      -9.3745      2.00000
     61      -9.2341      2.00000
     62      -9.2119      2.00000
     63      -9.0861      2.00000
     64      -9.0570      2.00000
     65      -8.9891      2.00000
     66      -8.9311      2.00000
     67      -2.5448      2.00000
     68      -2.5168      2.00000
     69      -2.1486      2.00000
     70      -2.1351      2.00000
     71      -2.0700      2.00000
     72      -2.0404      2.00000
     73      -1.8244      2.00000
     74      -1.8202      2.00000
     75      -1.6398      2.00000
     76      -1.6213      2.00000
     77      -1.5296      2.00000
     78      -1.5140      2.00000
     79      -1.3370      2.00000
     80      -1.3265      2.00000
     81      -1.1802      2.00000
     82      -1.1656      2.00000
     83      -1.0634      2.00000
     84      -1.0429      2.00000
     85      -0.9380      2.00000
     86      -0.9245      2.00000
     87      -0.8217      2.00000
     88      -0.8072      2.00000
     89      -0.6385      2.00000
     90      -0.6307      2.00000
     91      -0.5846      2.00000
     92      -0.5823      2.00000
     93      -0.5223      2.00000
     94      -0.5009      2.00000
     95      -0.3653      2.00000
     96      -0.3443      2.00000
     97      -0.2481      2.00000
     98      -0.2416      2.00000
     99      -0.1293      2.00000
    100      -0.0943      2.00000
    101      -0.0369      2.00000
    102      -0.0122      2.00000
    103       0.0137      2.00000
    104       0.0384      2.00000
    105       0.1238      2.00000
    106       0.1593      2.00000
    107       0.2517      2.00000
    108       0.2642      2.00000
    109       0.2874      2.00000
    110       0.3027      2.00000
    111       0.4484      2.00000
    112       0.4829      2.00000
    113       0.5453      2.00000
    114       0.5779      2.00000
    115       0.6864      2.00000
    116       0.7141      2.00000
    117       0.8233      2.00000
    118       0.8565      2.00000
    119       1.1225      2.00000
    120       1.1717      2.00000
    121       2.4270      1.85492
    122       2.4399      1.79492
    123       2.5296      1.17514
    124       2.5339      1.13920
    125       2.5702      0.83353
    126       2.5804      0.74905
    127       2.6011      0.58550
    128       2.6030      0.57161
    129       2.6185      0.45907
    130       2.6208      0.44322
    131       2.6296      0.38405
    132       2.6320      0.36873
    133       2.6441      0.29540
    134       2.6478      0.27431
    135       2.6576      0.22147
    136       2.6580      0.21928
    137       2.6671      0.17512
    138       2.6701      0.16116
    139       2.6792      0.12240
    140       2.6823      0.10997
    141       2.6901      0.08121
    142       2.6915      0.07638
    143       2.6933      0.07036
    144       2.6960      0.06131
    145       2.6997      0.04995
    146       2.7035      0.03866
    147       2.7070      0.02893
    148       2.7116      0.01686
    149       2.7148      0.00910
    150       2.7184      0.00082
    151       2.7259     -0.01470
    152       2.7332     -0.02753

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6917      2.00000
      2     -32.6570      2.00000
      3     -32.6382      2.00000
      4     -32.6364      2.00000
      5     -32.6112      2.00000
      6     -32.5373      2.00000
      7     -32.5001      2.00000
      8     -32.4633      2.00000
      9     -32.2879      2.00000
     10     -32.2824      2.00000
     11     -32.2373      2.00000
     12     -32.1742      2.00000
     13     -16.1522      2.00000
     14     -16.0929      2.00000
     15     -15.9622      2.00000
     16     -15.9155      2.00000
     17     -15.8303      2.00000
     18     -15.7801      2.00000
     19     -15.7677      2.00000
     20     -15.7560      2.00000
     21     -15.6996      2.00000
     22     -15.6911      2.00000
     23     -15.6342      2.00000
     24     -15.6121      2.00000
     25     -15.5539      2.00000
     26     -15.5433      2.00000
     27     -15.5154      2.00000
     28     -15.5052      2.00000
     29     -15.4869      2.00000
     30     -15.4823      2.00000
     31     -15.4433      2.00000
     32     -15.4385      2.00000
     33     -15.4135      2.00000
     34     -15.3654      2.00000
     35     -15.3581      2.00000
     36     -15.3444      2.00000
     37     -15.3171      2.00000
     38     -15.2882      2.00000
     39     -15.2469      2.00000
     40     -15.2326      2.00000
     41     -15.2141      2.00000
     42     -15.1926      2.00000
     43     -15.1764      2.00000
     44     -15.1654      2.00000
     45     -15.0682      2.00000
     46     -15.0226      2.00000
     47     -15.0049      2.00000
     48     -14.8222      2.00000
     49     -10.6131      2.00000
     50     -10.5259      2.00000
     51     -10.3082      2.00000
     52     -10.2563      2.00000
     53      -9.9891      2.00000
     54      -9.8456      2.00000
     55      -9.7451      2.00000
     56      -9.6732      2.00000
     57      -9.5793      2.00000
     58      -9.5639      2.00000
     59      -9.4714      2.00000
     60      -9.2814      2.00000
     61      -9.1929      2.00000
     62      -9.1129      2.00000
     63      -9.0675      2.00000
     64      -9.0484      2.00000
     65      -8.9043      2.00000
     66      -8.8321      2.00000
     67      -2.5123      2.00000
     68      -2.4427      2.00000
     69      -2.2936      2.00000
     70      -2.2367      2.00000
     71      -1.9730      2.00000
     72      -1.9542      2.00000
     73      -1.7859      2.00000
     74      -1.7443      2.00000
     75      -1.7349      2.00000
     76      -1.5466      2.00000
     77      -1.4400      2.00000
     78      -1.4102      2.00000
     79      -1.3672      2.00000
     80      -1.3195      2.00000
     81      -1.1621      2.00000
     82      -1.1265      2.00000
     83      -1.0485      2.00000
     84      -1.0053      2.00000
     85      -0.9491      2.00000
     86      -0.8674      2.00000
     87      -0.8234      2.00000
     88      -0.7376      2.00000
     89      -0.6707      2.00000
     90      -0.6233      2.00000
     91      -0.5540      2.00000
     92      -0.5228      2.00000
     93      -0.4185      2.00000
     94      -0.3841      2.00000
     95      -0.3436      2.00000
     96      -0.3025      2.00000
     97      -0.2725      2.00000
     98      -0.2375      2.00000
     99      -0.2107      2.00000
    100      -0.1830      2.00000
    101      -0.0671      2.00000
    102      -0.0022      2.00000
    103       0.0371      2.00000
    104       0.0805      2.00000
    105       0.1281      2.00000
    106       0.2015      2.00000
    107       0.2154      2.00000
    108       0.2252      2.00000
    109       0.2491      2.00000
    110       0.3068      2.00000
    111       0.3302      2.00000
    112       0.3540      2.00000
    113       0.4439      2.00000
    114       0.4908      2.00000
    115       0.5274      2.00000
    116       0.7305      2.00000
    117       0.7559      2.00000
    118       0.7687      2.00000
    119       1.1519      2.00000
    120       1.2306      2.00000
    121       2.1442      2.01445
    122       2.5062      1.36407
    123       2.5210      1.24532
    124       2.5505      0.99927
    125       2.5637      0.88770
    126       2.5990      0.60205
    127       2.6112      0.51110
    128       2.6128      0.49929
    129       2.6171      0.46868
    130       2.6222      0.43356
    131       2.6340      0.35628
    132       2.6413      0.31189
    133       2.6448      0.29113
    134       2.6513      0.25481
    135       2.6520      0.25084
    136       2.6545      0.23741
    137       2.6618      0.20029
    138       2.6638      0.19061
    139       2.6738      0.14489
    140       2.6760      0.13552
    141       2.6862      0.09531
    142       2.6907      0.07918
    143       2.6947      0.06569
    144       2.6986      0.05318
    145       2.6997      0.04992
    146       2.7096      0.02200
    147       2.7145      0.00987
    148       2.7174      0.00306
    149       2.7232     -0.00932
    150       2.7282     -0.01885
    151       2.7316     -0.02487
    152       2.7361     -0.03210

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6879      2.00000
      2     -32.6605      2.00000
      3     -32.6381      2.00000
      4     -32.6370      2.00000
      5     -32.6112      2.00000
      6     -32.5342      2.00000
      7     -32.5004      2.00000
      8     -32.4663      2.00000
      9     -32.2879      2.00000
     10     -32.2825      2.00000
     11     -32.2336      2.00000
     12     -32.1781      2.00000
     13     -16.1309      2.00000
     14     -16.0709      2.00000
     15     -15.9730      2.00000
     16     -15.9327      2.00000
     17     -15.8031      2.00000
     18     -15.7629      2.00000
     19     -15.7611      2.00000
     20     -15.7304      2.00000
     21     -15.6684      2.00000
     22     -15.6507      2.00000
     23     -15.6377      2.00000
     24     -15.6100      2.00000
     25     -15.5897      2.00000
     26     -15.5585      2.00000
     27     -15.5274      2.00000
     28     -15.5010      2.00000
     29     -15.4875      2.00000
     30     -15.4734      2.00000
     31     -15.4346      2.00000
     32     -15.4192      2.00000
     33     -15.4107      2.00000
     34     -15.3785      2.00000
     35     -15.3748      2.00000
     36     -15.3551      2.00000
     37     -15.3069      2.00000
     38     -15.2845      2.00000
     39     -15.2540      2.00000
     40     -15.2309      2.00000
     41     -15.2216      2.00000
     42     -15.2105      2.00000
     43     -15.1808      2.00000
     44     -15.1794      2.00000
     45     -15.0884      2.00000
     46     -15.0543      2.00000
     47     -15.0013      2.00000
     48     -14.8864      2.00000
     49     -10.5635      2.00000
     50     -10.5039      2.00000
     51     -10.2799      2.00000
     52     -10.2504      2.00000
     53      -9.9605      2.00000
     54      -9.8704      2.00000
     55      -9.7212      2.00000
     56      -9.6870      2.00000
     57      -9.5534      2.00000
     58      -9.5110      2.00000
     59      -9.4117      2.00000
     60      -9.3277      2.00000
     61      -9.2328      2.00000
     62      -9.1357      2.00000
     63      -9.0739      2.00000
     64      -9.0445      2.00000
     65      -8.9498      2.00000
     66      -8.8862      2.00000
     67      -2.5292      2.00000
     68      -2.4941      2.00000
     69      -2.2224      2.00000
     70      -2.2098      2.00000
     71      -2.0103      2.00000
     72      -1.9308      2.00000
     73      -1.8097      2.00000
     74      -1.7907      2.00000
     75      -1.7551      2.00000
     76      -1.5521      2.00000
     77      -1.4810      2.00000
     78      -1.4115      2.00000
     79      -1.3573      2.00000
     80      -1.2939      2.00000
     81      -1.2160      2.00000
     82      -1.1820      2.00000
     83      -1.1075      2.00000
     84      -0.9845      2.00000
     85      -0.9102      2.00000
     86      -0.8952      2.00000
     87      -0.7581      2.00000
     88      -0.7417      2.00000
     89      -0.7068      2.00000
     90      -0.6883      2.00000
     91      -0.6117      2.00000
     92      -0.5876      2.00000
     93      -0.4522      2.00000
     94      -0.4301      2.00000
     95      -0.3556      2.00000
     96      -0.3217      2.00000
     97      -0.2645      2.00000
     98      -0.2024      2.00000
     99      -0.1649      2.00000
    100      -0.1241      2.00000
    101      -0.0897      2.00000
    102      -0.0149      2.00000
    103       0.1030      2.00000
    104       0.1256      2.00000
    105       0.1502      2.00000
    106       0.1603      2.00000
    107       0.2175      2.00000
    108       0.2329      2.00000
    109       0.2650      2.00000
    110       0.2703      2.00000
    111       0.3432      2.00000
    112       0.3538      2.00000
    113       0.4865      2.00000
    114       0.5325      2.00000
    115       0.6755      2.00000
    116       0.7248      2.00000
    117       0.7553      2.00000
    118       0.8646      2.00000
    119       1.1207      2.00000
    120       1.2143      2.00000
    121       2.2753      2.06526
    122       2.4885      1.49663
    123       2.4974      1.43164
    124       2.5642      0.88375
    125       2.5726      0.81335
    126       2.5919      0.65720
    127       2.5984      0.60613
    128       2.6152      0.48206
    129       2.6177      0.46480
    130       2.6280      0.39509
    131       2.6307      0.37706
    132       2.6435      0.29905
    133       2.6461      0.28369
    134       2.6508      0.25728
    135       2.6560      0.22972
    136       2.6582      0.21820
    137       2.6617      0.20100
    138       2.6708      0.15826
    139       2.6723      0.15140
    140       2.6803      0.11793
    141       2.6824      0.10958
    142       2.6872      0.09172
    143       2.6926      0.07255
    144       2.6968      0.05890
    145       2.7037      0.03802
    146       2.7050      0.03439
    147       2.7065      0.03019
    148       2.7149      0.00869
    149       2.7194     -0.00132
    150       2.7243     -0.01163
    151       2.7275     -0.01772
    152       2.7367     -0.03300

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6824      2.00000
      2     -32.6656      2.00000
      3     -32.6379      2.00000
      4     -32.6374      2.00000
      5     -32.6112      2.00000
      6     -32.5307      2.00000
      7     -32.5007      2.00000
      8     -32.4694      2.00000
      9     -32.2880      2.00000
     10     -32.2825      2.00000
     11     -32.2293      2.00000
     12     -32.1825      2.00000
     13     -16.0871      2.00000
     14     -16.0820      2.00000
     15     -15.9646      2.00000
     16     -15.9576      2.00000
     17     -15.7620      2.00000
     18     -15.7569      2.00000
     19     -15.7105      2.00000
     20     -15.6917      2.00000
     21     -15.6755      2.00000
     22     -15.6575      2.00000
     23     -15.6180      2.00000
     24     -15.6019      2.00000
     25     -15.5974      2.00000
     26     -15.5706      2.00000
     27     -15.5316      2.00000
     28     -15.4993      2.00000
     29     -15.4892      2.00000
     30     -15.4818      2.00000
     31     -15.4659      2.00000
     32     -15.4247      2.00000
     33     -15.4130      2.00000
     34     -15.3827      2.00000
     35     -15.3610      2.00000
     36     -15.3458      2.00000
     37     -15.3027      2.00000
     38     -15.2760      2.00000
     39     -15.2655      2.00000
     40     -15.2289      2.00000
     41     -15.2156      2.00000
     42     -15.2106      2.00000
     43     -15.1891      2.00000
     44     -15.1817      2.00000
     45     -15.1269      2.00000
     46     -15.1244      2.00000
     47     -14.9798      2.00000
     48     -14.9574      2.00000
     49     -10.5065      2.00000
     50     -10.4887      2.00000
     51     -10.2511      2.00000
     52     -10.2490      2.00000
     53      -9.9036      2.00000
     54      -9.8966      2.00000
     55      -9.7190      2.00000
     56      -9.6969      2.00000
     57      -9.4911      2.00000
     58      -9.4398      2.00000
     59      -9.3881      2.00000
     60      -9.3711      2.00000
     61      -9.2385      2.00000
     62      -9.2125      2.00000
     63      -9.0860      2.00000
     64      -9.0567      2.00000
     65      -8.9899      2.00000
     66      -8.9318      2.00000
     67      -2.5477      2.00000
     68      -2.5190      2.00000
     69      -2.1580      2.00000
     70      -2.1453      2.00000
     71      -2.0592      2.00000
     72      -2.0243      2.00000
     73      -1.8199      2.00000
     74      -1.8185      2.00000
     75      -1.6585      2.00000
     76      -1.6431      2.00000
     77      -1.4861      2.00000
     78      -1.4619      2.00000
     79      -1.3472      2.00000
     80      -1.3448      2.00000
     81      -1.2031      2.00000
     82      -1.1733      2.00000
     83      -1.0279      2.00000
     84      -0.9956      2.00000
     85      -0.9359      2.00000
     86      -0.9262      2.00000
     87      -0.8688      2.00000
     88      -0.8543      2.00000
     89      -0.7335      2.00000
     90      -0.7148      2.00000
     91      -0.5638      2.00000
     92      -0.5480      2.00000
     93      -0.4927      2.00000
     94      -0.4864      2.00000
     95      -0.3511      2.00000
     96      -0.3259      2.00000
     97      -0.2013      2.00000
     98      -0.1883      2.00000
     99      -0.1055      2.00000
    100      -0.1008      2.00000
    101      -0.0304      2.00000
    102      -0.0132      2.00000
    103       0.0082      2.00000
    104       0.0401      2.00000
    105       0.1066      2.00000
    106       0.1322      2.00000
    107       0.2370      2.00000
    108       0.2413      2.00000
    109       0.3536      2.00000
    110       0.3723      2.00000
    111       0.4202      2.00000
    112       0.4511      2.00000
    113       0.4953      2.00000
    114       0.5289      2.00000
    115       0.6924      2.00000
    116       0.7171      2.00000
    117       0.8321      2.00000
    118       0.8631      2.00000
    119       1.1296      2.00000
    120       1.1794      2.00000
    121       2.4295      1.84416
    122       2.4447      1.77066
    123       2.5249      1.21355
    124       2.5298      1.17353
    125       2.5736      0.80513
    126       2.5884      0.68504
    127       2.5940      0.64069
    128       2.5977      0.61210
    129       2.6186      0.45840
    130       2.6205      0.44482
    131       2.6298      0.38279
    132       2.6358      0.34502
    133       2.6492      0.26639
    134       2.6506      0.25885
    135       2.6546      0.23707
    136       2.6589      0.21502
    137       2.6712      0.15629
    138       2.6716      0.15465
    139       2.6780      0.12728
    140       2.6787      0.12424
    141       2.6878      0.08959
    142       2.6928      0.07205
    143       2.6940      0.06801
    144       2.6961      0.06116
    145       2.7024      0.04173
    146       2.7056      0.03261
    147       2.7085      0.02468
    148       2.7097      0.02172
    149       2.7141      0.01064
    150       2.7194     -0.00147
    151       2.7249     -0.01274
    152       2.7317     -0.02509


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.373 -18.252   0.047  -0.125   0.044  -0.030   0.075  -0.027
-18.252   9.387  -0.023   0.060  -0.021   0.018  -0.047   0.016
  0.047  -0.023  13.399   0.001   0.002  -6.386  -0.001  -0.001
 -0.125   0.060   0.001  13.392   0.001  -0.001  -6.369  -0.003
  0.044  -0.021   0.002   0.001  13.389  -0.001  -0.003  -6.373
 -0.030   0.018  -6.386  -0.001  -0.001  14.258   0.002   0.003
  0.075  -0.047  -0.001  -6.369  -0.003   0.002  14.242   0.002
 -0.027   0.016  -0.001  -0.003  -6.373   0.003   0.002  14.242
  0.003   0.000   0.016  -0.002   0.014  -0.007   0.000  -0.007
  0.002  -0.000  -0.038   0.015  -0.002   0.017  -0.008   0.000
 -0.000   0.000  -0.009  -0.048  -0.009   0.005   0.021   0.004
  0.000  -0.000  -0.002   0.014  -0.040   0.000  -0.007   0.017
 -0.004   0.001  -0.016  -0.001   0.013   0.008   0.000  -0.005
 -0.005  -0.000  -0.031   0.003  -0.027   0.016  -0.001   0.015
 -0.003   0.000   0.072  -0.028   0.003  -0.036   0.016  -0.001
  0.002  -0.001   0.017   0.091   0.017  -0.010  -0.044  -0.008
 -0.001   0.000   0.003  -0.026   0.075  -0.001   0.014  -0.037
  0.009  -0.002   0.031   0.002  -0.024  -0.017  -0.001   0.012
  0.000  -0.000  -0.003   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.001   0.001   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.002   0.004   0.003   0.000  -0.001
  0.003  -0.001  -0.000  -0.008  -0.002   0.001  -0.000   0.001
  0.000   0.000   0.004   0.006  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.001  -0.002
  0.003  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.003   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.001   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.002   0.004   0.004   0.000  -0.001
  0.002  -0.001  -0.000  -0.008  -0.002   0.001   0.000   0.001
  0.000   0.000   0.004   0.005  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.001  -0.002
  0.003  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.985  -0.039   0.003  -0.009   0.003  -0.000  -0.006   0.001   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.039   0.585   0.005  -0.141   0.035  -0.001   0.025  -0.006  -0.020  -0.029  -0.063   0.058  -0.037  -0.004  -0.007  -0.010
  0.003   0.005   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.014  -0.078   0.012  -0.033   0.018  -0.001  -0.006   0.002
 -0.009  -0.141  -0.003   2.005   0.003   0.002   0.004  -0.002  -0.032   0.008  -0.085  -0.005  -0.001  -0.004  -0.001  -0.006
  0.003   0.035  -0.007   0.003   2.020   0.005  -0.002  -0.007   0.004  -0.033  -0.034  -0.079   0.035  -0.001  -0.004  -0.002
 -0.000  -0.001  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.005   0.019  -0.004   0.012  -0.005  -0.001   0.003  -0.001
 -0.006   0.025   0.002   0.004  -0.002  -0.001   0.004   0.001   0.012  -0.005   0.020   0.004   0.001   0.002  -0.001   0.003
  0.001  -0.006   0.005  -0.002  -0.007  -0.001   0.001   0.006  -0.002   0.012   0.012   0.020  -0.009  -0.000   0.002   0.002
  0.008  -0.020   0.014  -0.032   0.004  -0.005   0.012  -0.002   0.353  -0.036   0.110   0.036   0.019   0.051  -0.006   0.019
  0.004  -0.029  -0.078   0.008  -0.033   0.019  -0.005   0.012  -0.036   0.337  -0.033   0.110   0.051  -0.006   0.050  -0.005
  0.012  -0.063   0.012  -0.085  -0.034  -0.004   0.020   0.012   0.110  -0.033   0.342   0.027   0.039   0.020  -0.005   0.047
 -0.005   0.058  -0.033  -0.005  -0.079   0.012   0.004   0.020   0.036   0.110   0.027   0.325   0.064   0.004   0.018   0.005
  0.001  -0.037   0.018  -0.001   0.035  -0.005   0.001  -0.009   0.019   0.051   0.039   0.064   0.474   0.004   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.006   0.020   0.004   0.004   0.008  -0.001   0.003
  0.001  -0.007  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.006   0.050  -0.005   0.018   0.010  -0.001   0.008  -0.001
  0.001  -0.010   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.005   0.047   0.005   0.005   0.003  -0.001   0.007
 -0.000   0.008  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.004   0.018   0.005   0.047   0.011   0.000   0.003   0.001
 -0.002  -0.006   0.004   0.000   0.003  -0.001  -0.000  -0.001   0.004   0.010   0.005   0.011   0.066   0.001   0.002   0.001
 -0.013   0.057  -0.023   0.026  -0.072   0.015  -0.014   0.009  -0.120   0.017  -0.153  -0.129  -0.274  -0.018   0.001  -0.022
  0.034  -0.413  -0.002  -0.013  -0.003   0.016  -0.032  -0.004  -0.312   0.086  -0.152  -0.014   0.052  -0.049   0.017  -0.023
 -0.006   0.175  -0.148  -0.029   0.077   0.022   0.013  -0.039   0.025  -0.356   0.034  -0.237  -0.244   0.005  -0.060   0.006
  0.000   0.089   0.024  -0.149  -0.023  -0.009   0.017   0.002   0.156  -0.022  -0.112  -0.039  -0.029   0.023  -0.006  -0.017
  0.021  -0.233   0.080   0.060  -0.127  -0.040  -0.013   0.013  -0.050  -0.248  -0.015  -0.377  -0.271  -0.006  -0.040  -0.002
  0.002   0.007   0.057   0.001   0.078  -0.027   0.002  -0.027   0.046  -0.233  -0.014  -0.216  -0.225   0.007  -0.039  -0.001
 -0.018   0.000   0.131   0.036  -0.001  -0.032  -0.019  -0.001  -0.157   0.184  -0.141   0.029   0.437  -0.027   0.032  -0.020
  0.013  -0.042   0.040  -0.030   0.082  -0.021   0.015  -0.012   0.174  -0.003   0.157   0.150   0.293   0.023   0.001   0.024
 -0.037   0.449   0.004   0.004  -0.005  -0.017   0.036   0.008   0.340  -0.110   0.177   0.017  -0.049   0.055  -0.020   0.026
  0.007  -0.185   0.176   0.036  -0.093  -0.031  -0.016   0.045   0.003   0.423  -0.064   0.275   0.252  -0.003   0.070  -0.008
 -0.001  -0.075  -0.025   0.165   0.030   0.009  -0.021  -0.004  -0.187   0.032   0.149   0.030   0.022  -0.028   0.007   0.022
 -0.023   0.263  -0.093  -0.065   0.143   0.044   0.013  -0.017   0.081   0.271  -0.031   0.441   0.302   0.009   0.044  -0.001
 -0.003   0.002  -0.066   0.002  -0.092   0.029  -0.003   0.032  -0.033   0.282   0.005   0.258   0.230  -0.006   0.045   0.001
  0.018   0.001  -0.148  -0.041  -0.003   0.037   0.020   0.002   0.206  -0.202   0.135  -0.011  -0.536   0.033  -0.035   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0433: real time      0.0433
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7576: real time      0.7617
    STRESS:  cpu time      1.0993: real time      1.1059
    FORCOR:  cpu time      0.0210: real time      0.0211
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0019: real time      0.0019
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4800.07211  4466.43447-14386.99499    -8.38569    -0.06979   231.11405
  Hartree  9626.84810  9350.25069 -7303.80203    -7.16542    -1.04850   106.92673
  E(xc)   -1030.36808 -1031.09989 -1033.98112    -0.01367    -0.00714     0.76881
  Local  -19383.28798-18761.96036 16752.99622    15.70702     0.94306  -338.61145
  n-local  2082.04959  2085.56366  2094.55765    -0.05958     0.13352    -3.85409
  augment  -545.02638  -541.38060  -540.67879     0.03317     0.08669    -0.39991
  Kinetic  3926.79074  3902.16499  3900.51602     0.59164     0.26738     5.94031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.21125   -16.31639    -3.67639     0.70747     0.30524     1.88446
  in kB     -11.76325   -20.83688    -4.69495     0.90348     0.38980     2.40655
  external pressure =      -12.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.585E+02 -.899E+02 0.628E+03   0.563E+02 0.878E+02 -.622E+03   0.196E+01 0.265E+01 -.570E+01   0.358E-02 0.191E-01 -.619E-01
   -.104E+03 -.148E+03 -.604E+03   0.998E+02 0.148E+03 0.600E+03   0.454E+01 0.405E+00 0.499E+01   0.390E-02 0.433E-02 0.588E-01
   0.959E+02 -.953E+02 -.160E+02   -.931E+02 0.967E+02 0.134E+02   -.280E+01 -.114E+01 0.257E+01   -.271E-02 -.631E-01 -.185E-01
   -.550E+02 0.813E+02 0.621E+03   0.526E+02 -.796E+02 -.615E+03   0.208E+01 -.244E+01 -.550E+01   -.939E-02 0.604E-01 0.357E-01
   -.100E+03 0.133E+03 -.611E+03   0.958E+02 -.133E+03 0.606E+03   0.431E+01 0.967E-02 0.513E+01   0.108E-01 0.463E-01 0.219E-01
   0.970E+02 0.924E+02 -.135E+02   -.941E+02 -.938E+02 0.111E+02   -.304E+01 0.133E+01 0.204E+01   0.195E-01 -.135E-01 0.353E-01
   0.146E+02 -.168E+02 0.671E+03   -.138E+02 0.157E+02 -.664E+03   -.735E+00 0.681E+00 -.599E+01   0.310E-02 -.126E+00 -.116E-01
   0.324E+02 0.310E+02 -.556E+03   -.309E+02 -.310E+02 0.551E+03   -.200E+01 0.489E+00 0.524E+01   -.103E-01 -.142E+00 0.326E-01
   0.220E+02 0.228E+02 -.396E+02   -.222E+02 -.219E+02 0.368E+02   0.190E+00 -.122E+01 0.308E+01   -.218E-01 0.151E+00 0.459E-02
   0.219E+02 0.368E+02 0.665E+03   -.210E+02 -.355E+02 -.658E+03   -.985E+00 -.937E+00 -.574E+01   0.519E-03 -.111E+00 -.717E-02
   0.129E+02 -.181E+02 -.559E+03   -.121E+02 0.182E+02 0.554E+03   -.639E+00 -.173E+00 0.599E+01   0.135E-01 -.143E+00 -.384E-02
   0.980E+01 -.301E+02 -.583E+02   -.102E+02 0.291E+02 0.560E+02   0.539E+00 0.986E+00 0.236E+01   0.273E-01 0.143E+00 0.145E-01
   0.404E+01 -.515E+02 0.367E+03   -.343E+01 0.521E+02 -.366E+03   -.681E-01 -.101E+01 -.108E+01   -.790E-02 0.612E-01 -.205E-01
   0.135E+02 -.774E+02 -.350E+03   -.136E+02 0.768E+02 0.350E+03   0.921E-01 0.362E+00 0.175E+00   -.144E-01 0.909E-01 0.202E-01
   0.672E+01 -.472E+01 0.196E+02   -.690E+01 0.461E+01 -.194E+02   0.217E+00 0.759E-01 0.243E+00   -.310E-01 -.970E-01 -.600E-02
   0.167E+02 0.469E+02 0.362E+03   -.157E+02 -.478E+02 -.361E+03   -.707E+00 0.118E+01 -.867E+00   0.875E-02 0.697E-01 -.776E-02
   0.823E+01 0.718E+02 -.348E+03   -.842E+01 -.715E+02 0.347E+03   0.150E+00 0.447E-01 0.414E+00   0.199E-01 0.122E+00 0.213E-01
   0.381E+01 0.150E+02 0.208E+02   -.390E+01 -.147E+02 -.201E+02   0.976E-01 -.343E+00 -.890E+00   0.375E-01 -.551E-01 0.705E-02
   0.505E+02 0.372E+02 0.352E+03   -.515E+02 -.368E+02 -.352E+03   0.150E+01 0.693E-01 0.115E+00   0.230E-01 0.314E-01 -.196E-02
   0.906E+02 0.722E+02 -.368E+03   -.905E+02 -.730E+02 0.367E+03   0.252E+00 0.102E+01 0.454E+00   0.614E-01 -.734E-02 -.253E-02
   -.302E+02 0.347E+02 0.857E+01   0.305E+02 -.351E+02 -.864E+01   -.516E+00 0.737E+00 -.182E+00   0.263E-01 -.341E-01 0.279E-01
   0.522E+02 -.389E+02 0.355E+03   -.532E+02 0.384E+02 -.354E+03   0.149E+01 -.394E-01 -.166E+00   -.933E-02 0.272E-01 -.379E-01
   0.102E+03 -.734E+02 -.367E+03   -.101E+03 0.744E+02 0.367E+03   -.545E+00 -.150E+01 0.148E+00   -.297E-01 -.196E-01 0.406E-01
   -.250E+02 -.347E+02 0.199E+02   0.254E+02 0.353E+02 -.199E+02   -.401E+00 -.605E+00 -.103E+00   -.197E-02 -.650E-01 -.704E-02
   -.581E+02 -.513E+02 -.581E+02   0.577E+02 0.504E+02 0.583E+02   0.363E+00 0.827E+00 -.291E+00   0.237E-01 0.477E-01 -.860E-02
   -.218E+02 -.434E+02 0.308E+03   0.226E+02 0.443E+02 -.308E+03   -.158E+01 -.146E+01 -.134E+01   0.152E-01 -.767E-01 -.261E-01
   -.737E+02 -.729E+02 -.352E+03   0.728E+02 0.721E+02 0.352E+03   0.117E+01 0.861E+00 0.149E+00   0.104E-01 -.759E-01 0.162E-01
   -.500E+02 0.357E+02 -.584E+02   0.497E+02 -.352E+02 0.583E+02   0.246E+00 -.492E+00 0.136E+00   -.552E-01 0.600E-01 0.353E-01
   -.228E+02 0.478E+02 0.305E+03   0.237E+02 -.486E+02 -.304E+03   -.153E+01 0.143E+01 -.125E+01   -.377E-01 -.307E-01 0.280E-02
   -.591E+02 0.873E+02 -.346E+03   0.588E+02 -.859E+02 0.346E+03   0.352E+00 -.145E+01 0.208E+00   -.249E-01 -.655E-01 -.160E-01
 -----------------------------------------------------------------------------------------------
   -.406E+01 -.169E+00 -.450E+01   -.924E-13 -.711E-13 0.512E-12   0.399E+01 0.366E+00 0.435E+01   0.520E-01 -.192E+00 0.137E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.254384      0.616496      0.458564
      1.67510      4.34540      4.40639         0.040698     -0.016189      0.205609
      5.58644      3.24982      2.31308         0.023108      0.118964     -0.041299
      5.59290     10.85131      0.43811        -0.297717     -0.623995      0.548653
      5.35424     10.89642      4.45401        -0.023549      0.108170     -0.129234
      1.88254     12.08954      2.33958        -0.115222     -0.122931     -0.291169
      0.94817      0.63679      0.43811        -0.000579     -0.461275      0.685694
      0.67920      0.54260      4.24426        -0.453424      0.339776     -0.046697
      6.42755      7.16597      2.23750        -0.053683     -0.179260      0.255823
      4.66562     14.69641      0.43811        -0.114130      0.296063      0.768504
      4.36397     14.81666      4.22718         0.199288     -0.273359      0.169482
      2.66521      8.17820      2.30854         0.165717      0.094622      0.013672
      1.06958      7.21918      0.43811         0.537053     -0.371149     -0.188119
      0.98517      6.95809      4.20053        -0.007993     -0.122852     -0.156702
      6.16969      0.49402      2.27620         0.012982     -0.122693      0.355023
      4.78703      8.11402      0.43811         0.279394      0.420532     -0.133032
      4.72410      8.25356      4.17349        -0.013851      0.440027      0.032286
      2.43752     14.87841      2.34938         0.052970     -0.049544     -0.196158
      2.71433     10.43072      0.43811         0.526944      0.535300      0.249707
      2.75498     11.55671      4.86835         0.366107      0.229980     -0.055295
      4.73074     12.57682      2.36733        -0.123424      0.225410     -0.222688
      6.43178      4.90248      0.43811         0.502623     -0.501394      0.125310
      6.56012      3.74629      4.86747         0.002959     -0.454393     -0.156890
      0.98848      2.72786      2.31740        -0.021331     -0.113272     -0.178241
      3.55487      5.27774      2.51843        -0.013500      0.010044     -0.153297
      3.75909      2.19525      0.43811        -0.723630     -0.635595     -0.915429
      2.81240      1.68218      5.38107         0.293919      0.011132     -0.129237
      7.29743     10.00568      2.49323        -0.098556      0.105236      0.057332
      0.04164     13.13795      0.43811        -0.691710      0.620177     -0.872255
     -0.83604     13.72591      5.30336         0.002921     -0.124030     -0.059917
 -----------------------------------------------------------------------------------
    total drift:                               -0.009466      0.004722     -0.013746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.22553337 eV

  energy  without entropy=     -189.72660662  energy(sigma->0) =     -190.05922445
 
 d Force = 0.3027270E-01[-0.177E-01, 0.783E-01]  d Energy =-0.1947899E+00 0.225E+00
 d Force =-0.1496793E+03[-0.154E+03,-0.146E+03]  d Ewald  =-0.1497465E+03 0.673E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0249: real time      0.0252


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -9.21125      0.70747      1.88446
      0.70747    -16.31639      0.30524
      1.88446      0.30524     -3.67639
  FORCES: max atom, RMS     0.568526    0.256746
  FORCE total and by dimension    1.406255    0.454393
  Stress total and by dimension   19.310029   16.316389


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0067: real time      0.0261
    FEWALD:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.1996: real time      0.1997
     LOOP+:  cpu time    146.6465: real time    147.5301


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0207
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.9057: real time      1.9063
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9777: real time      1.9787

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1783071E-02  (-0.1690368E+00)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4987976 magnetization 

 Broyden mixing:
  rms(total) = 0.71352E-01    rms(broyden)= 0.71346E-01
  rms(prec ) = 0.74277E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.52541770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35376217
  PAW double counting   =     19540.25356831   -19208.63562546
  entropy T*S    EENTRO =        -0.50118408
  eigenvalues    EBANDS =     -2269.18612398
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.22375662 eV

  energy without entropy =     -189.72257254  energy(sigma->0) =     -190.05669526


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8092: real time      2.8106
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8802: real time      2.8922

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.8530733E-01  (-0.4460839E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4086850 magnetization 

 Broyden mixing:
  rms(total) = 0.78433E+00    rms(broyden)= 0.78425E+00
  rms(prec ) = 0.11043E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0297
  0.0297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.67357320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35356512
  PAW double counting   =     19540.76083244   -19209.14429707
  entropy T*S    EENTRO =        -0.49202759
  eigenvalues    EBANDS =     -2269.13082778
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30906395 eV

  energy without entropy =     -189.81703636  energy(sigma->0) =     -190.14505475


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0321: real time      0.0325
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1603: real time      3.1680
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2421: real time      3.2502

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.5375474E-01  (-0.5171462E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.5002335 magnetization 

 Broyden mixing:
  rms(total) = 0.40713E+00    rms(broyden)= 0.40692E+00
  rms(prec ) = 0.56947E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0636
  0.1097  0.0175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.52249108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35503579
  PAW double counting   =     19540.76638639   -19209.15493185
  entropy T*S    EENTRO =        -0.46911934
  eigenvalues    EBANDS =     -2269.24745324
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25530920 eV

  energy without entropy =     -189.78618986  energy(sigma->0) =     -190.09893609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0312: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1939: real time      3.1970
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2747: real time      3.2782

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.1661169E-02  (-0.3550947E-01)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.4542705 magnetization 

 Broyden mixing:
  rms(total) = 0.36175E+00    rms(broyden)= 0.36164E+00
  rms(prec ) = 0.49705E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2067
  0.5698  0.0333  0.0169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.47695893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35425104
  PAW double counting   =     19540.69473959   -19209.08889625
  entropy T*S    EENTRO =        -0.49064687
  eigenvalues    EBANDS =     -2269.26672309
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25697037 eV

  energy without entropy =     -189.76632351  energy(sigma->0) =     -190.09342142


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0311
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9551: real time      2.9748
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0253: real time      3.0561

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.5258375E-01  (-0.4695025E-01)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.3945899 magnetization 

 Broyden mixing:
  rms(total) = 0.78235E+00    rms(broyden)= 0.78226E+00
  rms(prec ) = 0.10405E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2070
  0.7485  0.0389  0.0170  0.0236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.76720124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35681399
  PAW double counting   =     19540.39924557   -19208.81417094
  entropy T*S    EENTRO =        -0.50220631
  eigenvalues    EBANDS =     -2268.99929931
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30955412 eV

  energy without entropy =     -189.80734781  energy(sigma->0) =     -190.14215202


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9304: real time      2.9853
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0452: real time      0.0454
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0017: real time      3.0682

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.5462203E-01  (-0.3965608E-01)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.4937860 magnetization 

 Broyden mixing:
  rms(total) = 0.35306E+00    rms(broyden)= 0.35290E+00
  rms(prec ) = 0.46531E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1819
  0.7894  0.0480  0.0326  0.0170  0.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.75477362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35957335
  PAW double counting   =     19540.27000633   -19208.70725554
  entropy T*S    EENTRO =        -0.48740871
  eigenvalues    EBANDS =     -2268.95233803
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.25493209 eV

  energy without entropy =     -189.76752338  energy(sigma->0) =     -190.09246252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0306
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9402: real time      2.9478
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0449
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0107: real time      3.0292

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1397787E-01  (-0.1720516E-01)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5555972 magnetization 

 Broyden mixing:
  rms(total) = 0.16517E+00    rms(broyden)= 0.16505E+00
  rms(prec ) = 0.22333E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1581
  0.7869  0.0563  0.0365  0.0324  0.0172  0.0193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.65406058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35973026
  PAW double counting   =     19540.19213924   -19208.63303626
  entropy T*S    EENTRO =        -0.47766081
  eigenvalues    EBANDS =     -2269.04533018
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.24095422 eV

  energy without entropy =     -189.76329340  energy(sigma->0) =     -190.08173394


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0303
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8259: real time      2.8271
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8960: real time      2.9070

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.3155414E-02  (-0.6045619E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.5038693 magnetization 

 Broyden mixing:
  rms(total) = 0.88588E-01    rms(broyden)= 0.88509E-01
  rms(prec ) = 0.12131E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1492
  0.7673  0.1274  0.0432  0.0432  0.0265  0.0171  0.0194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.60623473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35884051
  PAW double counting   =     19540.08542607   -19208.52237162
  entropy T*S    EENTRO =        -0.50484134
  eigenvalues    EBANDS =     -2269.06588181
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23779880 eV

  energy without entropy =     -189.73295746  energy(sigma->0) =     -190.06951836


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0328
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9472: real time      2.9482
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0518: real time      0.0518
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0261: real time      3.0391

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.3560965E-02  (-0.5654579E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.5355086 magnetization 

 Broyden mixing:
  rms(total) = 0.16398E+00    rms(broyden)= 0.16392E+00
  rms(prec ) = 0.22251E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1733
  0.5985  0.5985  0.0469  0.0469  0.0339  0.0257  0.0171  0.0191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.45271676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35747541
  PAW double counting   =     19539.83433621   -19208.26047655
  entropy T*S    EENTRO =        -0.48511740
  eigenvalues    EBANDS =     -2269.25212480
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.24135977 eV

  energy without entropy =     -189.75624237  energy(sigma->0) =     -190.07965397


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7955: real time      2.7964
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8651: real time      2.8775

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.3997422E-02  (-0.4096646E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4829133 magnetization 

 Broyden mixing:
  rms(total) = 0.83014E-01    rms(broyden)= 0.82937E-01
  rms(prec ) = 0.11017E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1632
  0.6174  0.6174  0.0511  0.0511  0.0391  0.0324  0.0243  0.0171  0.0189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.14171644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35370163
  PAW double counting   =     19539.13134115   -19207.53723435
  entropy T*S    EENTRO =        -0.50509966
  eigenvalues    EBANDS =     -2269.55561880
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23736235 eV

  energy without entropy =     -189.73226269  energy(sigma->0) =     -190.06899579


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9460: real time      2.9470
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0174: real time      3.0301

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1362183E-02  (-0.1743047E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4910158 magnetization 

 Broyden mixing:
  rms(total) = 0.41334E-01    rms(broyden)= 0.41280E-01
  rms(prec ) = 0.52382E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1653
  0.6247  0.6247  0.1487  0.0689  0.0460  0.0460  0.0332  0.0250  0.0171  0.0190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.15349097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35307972
  PAW double counting   =     19539.01776295   -19207.41859224
  entropy T*S    EENTRO =        -0.50094457
  eigenvalues    EBANDS =     -2269.55107918
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23600016 eV

  energy without entropy =     -189.73505559  energy(sigma->0) =     -190.06901864


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0316
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9334: real time      2.9346
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0048: real time      3.0175

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.3346750E-03  (-0.1396445E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4820360 magnetization 

 Broyden mixing:
  rms(total) = 0.65931E-01    rms(broyden)= 0.65900E-01
  rms(prec ) = 0.86671E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1817
  0.6658  0.6658  0.3645  0.0691  0.0493  0.0493  0.0402  0.0332  0.0249  0.0171
  0.0190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.11582472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35288561
  PAW double counting   =     19538.89957995   -19207.30200251
  entropy T*S    EENTRO =        -0.50391243
  eigenvalues    EBANDS =     -2269.58432486
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23633484 eV

  energy without entropy =     -189.73242241  energy(sigma->0) =     -190.06836403


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7304: real time      2.7344
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0446
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8018: real time      2.8161

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.5480278E-03  (-0.1289125E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4982743 magnetization 

 Broyden mixing:
  rms(total) = 0.47734E-01    rms(broyden)= 0.47689E-01
  rms(prec ) = 0.62862E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1929
  0.7297  0.7297  0.3579  0.2071  0.0606  0.0512  0.0471  0.0171  0.0190  0.0249
  0.0331  0.0379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.18378814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35291173
  PAW double counting   =     19538.75863733   -19207.16043673
  entropy T*S    EENTRO =        -0.49766507
  eigenvalues    EBANDS =     -2269.52271005
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23578681 eV

  energy without entropy =     -189.73812174  energy(sigma->0) =     -190.06989845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7062: real time      2.7076
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7775: real time      2.7902

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.2034196E-04  (-0.9690107E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4939825 magnetization 

 Broyden mixing:
  rms(total) = 0.48873E-01    rms(broyden)= 0.48841E-01
  rms(prec ) = 0.63313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2483
  1.0931  1.0931  0.3917  0.3011  0.0640  0.0577  0.0479  0.0479  0.0171  0.0190
  0.0249  0.0332  0.0376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.20016658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35306619
  PAW double counting   =     19538.67482057   -19207.07955363
  entropy T*S    EENTRO =        -0.50114643
  eigenvalues    EBANDS =     -2269.50005072
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23576647 eV

  energy without entropy =     -189.73462004  energy(sigma->0) =     -190.06871766


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0308: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5464: real time      2.5472
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.6273: real time      2.6286

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.4642077E-03  (-0.7481999E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4979546 magnetization 

 Broyden mixing:
  rms(total) = 0.28149E-01    rms(broyden)= 0.28103E-01
  rms(prec ) = 0.34859E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2516
  1.1616  1.1616  0.3725  0.3725  0.1039  0.0669  0.0171  0.0190  0.0249  0.0512
  0.0512  0.0488  0.0332  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.22188928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35324603
  PAW double counting   =     19538.43033030   -19206.83546657
  entropy T*S    EENTRO =        -0.49932366
  eigenvalues    EBANDS =     -2269.47946319
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23530226 eV

  energy without entropy =     -189.73597860  energy(sigma->0) =     -190.06886104


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0310: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4103: real time      2.4111
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.4918: real time      2.4931

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.1619349E-03  (-0.5648683E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4930168 magnetization 

 Broyden mixing:
  rms(total) = 0.22802E-01    rms(broyden)= 0.22754E-01
  rms(prec ) = 0.27814E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2818
  1.3070  1.3070  0.4214  0.4214  0.3491  0.0742  0.0643  0.0534  0.0489  0.0489
  0.0171  0.0190  0.0249  0.0332  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21358645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35330444
  PAW double counting   =     19538.34099996   -19206.74799009
  entropy T*S    EENTRO =        -0.50262753
  eigenvalues    EBANDS =     -2269.48250478
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23514033 eV

  energy without entropy =     -189.73251279  energy(sigma->0) =     -190.06759781


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0334
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4564: real time      2.4573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.5289: real time      2.5417

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1566093E-03  (-0.5838668E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4972659 magnetization 

 Broyden mixing:
  rms(total) = 0.33574E-01    rms(broyden)= 0.33541E-01
  rms(prec ) = 0.42095E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3137
  1.5552  1.5552  0.5467  0.5467  0.3293  0.0765  0.0640  0.0640  0.0171  0.0190
  0.0249  0.0530  0.0488  0.0488  0.0332  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.22292135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35329788
  PAW double counting   =     19538.14103255   -19206.54646294
  entropy T*S    EENTRO =        -0.50010153
  eigenvalues    EBANDS =     -2269.47740566
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23529694 eV

  energy without entropy =     -189.73519541  energy(sigma->0) =     -190.06859643


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.3865: real time      2.3879
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.4588: real time      2.4708

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.3085102E-03  (-0.5427023E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4938452 magnetization 

 Broyden mixing:
  rms(total) = 0.16152E-01    rms(broyden)= 0.16094E-01
  rms(prec ) = 0.19096E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3669
  1.7836  1.7836  0.7009  0.7009  0.4625  0.3202  0.0812  0.0171  0.0190  0.0249
  0.0612  0.0612  0.0525  0.0488  0.0488  0.0332  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.20525525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35326469
  PAW double counting   =     19537.76487553   -19206.17146270
  entropy T*S    EENTRO =        -0.50247734
  eigenvalues    EBANDS =     -2269.49119749
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23498842 eV

  energy without entropy =     -189.73251109  energy(sigma->0) =     -190.06749598


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0289
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.1909: real time      2.1919
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.2613: real time      2.2705

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.1446999E-04  (-0.3790543E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4961919 magnetization 

 Broyden mixing:
  rms(total) = 0.19958E-01    rms(broyden)= 0.19916E-01
  rms(prec ) = 0.24241E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3969
  2.4561  1.7397  0.7301  0.7301  0.4143  0.4143  0.1743  0.0812  0.0171  0.0190
  0.0249  0.0615  0.0615  0.0526  0.0488  0.0488  0.0332  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.19793776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35314658
  PAW double counting   =     19537.38415301   -19205.78902284
  entropy T*S    EENTRO =        -0.50101741
  eigenvalues    EBANDS =     -2269.50158860
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23500289 eV

  energy without entropy =     -189.73398548  energy(sigma->0) =     -190.06799709


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0330
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.2194: real time      2.2204
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0468: real time      0.0468
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2937: real time      2.3067

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) : 0.9376543E-04  (-0.3318568E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4935815 magnetization 

 Broyden mixing:
  rms(total) = 0.15863E-01    rms(broyden)= 0.15812E-01
  rms(prec ) = 0.19596E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4607
  3.4063  1.5607  0.8519  0.8519  0.5368  0.5368  0.3755  0.1483  0.0810  0.0171
  0.0190  0.0249  0.0615  0.0615  0.0526  0.0488  0.0488  0.0332  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.19890840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35313354
  PAW double counting   =     19536.97050130   -19205.37628867
  entropy T*S    EENTRO =        -0.50296072
  eigenvalues    EBANDS =     -2269.49765030
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23490913 eV

  energy without entropy =     -189.73194841  energy(sigma->0) =     -190.06725556


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0309
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.1497: real time      2.1514
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.2225: real time      2.2339

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.4405336E-04  (-0.2877823E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4967418 magnetization 

 Broyden mixing:
  rms(total) = 0.12794E-01    rms(broyden)= 0.12739E-01
  rms(prec ) = 0.14477E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5117
  3.8988  1.5088  1.0076  1.0076  0.6599  0.6599  0.4979  0.3649  0.1438  0.0810
  0.0171  0.0190  0.0249  0.0615  0.0615  0.0526  0.0488  0.0488  0.0332  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.20408477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35315691
  PAW double counting   =     19536.50623570   -19204.91096113
  entropy T*S    EENTRO =        -0.50091902
  eigenvalues    EBANDS =     -2269.49555689
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23486508 eV

  energy without entropy =     -189.73394605  energy(sigma->0) =     -190.06789207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0572: real time      2.0876
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0435
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.1268: real time      2.1681

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.6347808E-04  (-0.2552359E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4957472 magnetization 

 Broyden mixing:
  rms(total) = 0.96420E-02    rms(broyden)= 0.95750E-02
  rms(prec ) = 0.11184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5450
  4.2241  1.5849  1.1030  1.1030  0.6979  0.6979  0.5269  0.5269  0.3521  0.1431
  0.0810  0.0171  0.0190  0.0249  0.0615  0.0615  0.0526  0.0488  0.0488  0.0332
  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21700820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35345357
  PAW double counting   =     19536.24073315   -19204.64839011
  entropy T*S    EENTRO =        -0.50232953
  eigenvalues    EBANDS =     -2269.47852460
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23480160 eV

  energy without entropy =     -189.73247207  energy(sigma->0) =     -190.06735842


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0297
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.9826: real time      1.9887
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0555: real time      2.0703

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1625363E-04  (-0.2369357E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4986296 magnetization 

 Broyden mixing:
  rms(total) = 0.10572E-01    rms(broyden)= 0.10514E-01
  rms(prec ) = 0.11530E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5731
  4.3806  1.6818  1.1735  1.1735  0.8163  0.8163  0.5946  0.5021  0.5021  0.3384
  0.1429  0.0810  0.0171  0.0190  0.0249  0.0615  0.0615  0.0526  0.0488  0.0488
  0.0332  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21861917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35358456
  PAW double counting   =     19536.06480423   -19204.47218207
  entropy T*S    EENTRO =        -0.50043348
  eigenvalues    EBANDS =     -2269.47920353
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23478534 eV

  energy without entropy =     -189.73435187  energy(sigma->0) =     -190.06797419


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0299
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0083: real time      2.0328
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0458: real time      0.0458
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0814: real time      2.1151

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.5226997E-04  (-0.2135067E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4968769 magnetization 

 Broyden mixing:
  rms(total) = 0.76369E-02    rms(broyden)= 0.75647E-02
  rms(prec ) = 0.83284E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6100
  4.4419  1.7988  1.3651  1.3651  0.9082  0.9082  0.6937  0.6937  0.5026  0.4075
  0.3157  0.1429  0.0810  0.0171  0.0190  0.0249  0.0615  0.0615  0.0526  0.0488
  0.0488  0.0332  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.22285904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35373866
  PAW double counting   =     19535.98611244   -19204.39580439
  entropy T*S    EENTRO =        -0.50210812
  eigenvalues    EBANDS =     -2269.47107674
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23473307 eV

  energy without entropy =     -189.73262496  energy(sigma->0) =     -190.06736370


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0292
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.9724: real time      1.9734
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.0434: real time      2.0527

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1659287E-04  (-0.1969834E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4989924 magnetization 

 Broyden mixing:
  rms(total) = 0.98449E-02    rms(broyden)= 0.97927E-02
  rms(prec ) = 0.10730E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6491
  4.5238  2.2875  1.8003  1.1258  0.9757  0.9757  0.7035  0.7035  0.6149  0.5593
  0.3813  0.2981  0.1429  0.0810  0.0171  0.0190  0.0249  0.0332  0.0375  0.0615
  0.0615  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.22370460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35374597
  PAW double counting   =     19535.94189451   -19204.35106593
  entropy T*S    EENTRO =        -0.50057333
  eigenvalues    EBANDS =     -2269.47227722
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23471648 eV

  energy without entropy =     -189.73414315  energy(sigma->0) =     -190.06785870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9590: real time      1.9628
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0307: real time      2.0432

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.4423839E-04  (-0.1798377E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4969014 magnetization 

 Broyden mixing:
  rms(total) = 0.69433E-02    rms(broyden)= 0.68747E-02
  rms(prec ) = 0.76189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6831
  4.5506  3.0257  1.7605  1.1033  1.0545  1.0545  0.7741  0.7741  0.6537  0.5258
  0.5258  0.3641  0.2832  0.1429  0.0810  0.0171  0.0190  0.0249  0.0332  0.0375
  0.0615  0.0615  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.22286244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35376729
  PAW double counting   =     19535.91091170   -19204.32190423
  entropy T*S    EENTRO =        -0.50220826
  eigenvalues    EBANDS =     -2269.46964042
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23467224 eV

  energy without entropy =     -189.73246398  energy(sigma->0) =     -190.06726949


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0315
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.9430: real time      1.9441
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0145: real time      2.0266

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1320236E-04  (-0.1676015E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4988954 magnetization 

 Broyden mixing:
  rms(total) = 0.91923E-02    rms(broyden)= 0.91442E-02
  rms(prec ) = 0.10048E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7090
  4.5362  3.3669  1.7319  1.1796  1.1796  1.1981  0.8133  0.8133  0.6945  0.6945
  0.4843  0.4843  0.3533  0.2742  0.1429  0.0810  0.0171  0.0190  0.0249  0.0332
  0.0375  0.0615  0.0615  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.22194225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35372321
  PAW double counting   =     19535.89343208   -19204.30375006
  entropy T*S    EENTRO =        -0.50072563
  eigenvalues    EBANDS =     -2269.47266052
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23465904 eV

  energy without entropy =     -189.73393341  energy(sigma->0) =     -190.06775050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9044: real time      1.9052
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9752: real time      1.9867

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3722530E-04  (-0.1531602E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4971231 magnetization 

 Broyden mixing:
  rms(total) = 0.62143E-02    rms(broyden)= 0.61487E-02
  rms(prec ) = 0.67290E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7553
  4.3599  4.3599  1.5916  1.5916  1.2094  1.2094  0.8660  0.8660  0.7428  0.7109
  0.7109  0.4996  0.4383  0.3422  0.2669  0.1429  0.0810  0.0171  0.0190  0.0249
  0.0332  0.0375  0.0615  0.0615  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.22096884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35371557
  PAW double counting   =     19535.88722236   -19204.29887526
  entropy T*S    EENTRO =        -0.50215720
  eigenvalues    EBANDS =     -2269.47082258
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23462182 eV

  energy without entropy =     -189.73246462  energy(sigma->0) =     -190.06723608


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0293
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.9015: real time      1.9065
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9712: real time      1.9856

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1204100E-04  (-0.1425189E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4988461 magnetization 

 Broyden mixing:
  rms(total) = 0.84878E-02    rms(broyden)= 0.84434E-02
  rms(prec ) = 0.92618E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  4.7579  4.7579  1.7572  1.7572  1.1718  1.1718  0.9144  0.9144  0.7378  0.7378
  0.6595  0.6595  0.5333  0.4024  0.3314  0.2620  0.1429  0.0810  0.0171  0.0190
  0.0249  0.0332  0.0375  0.0615  0.0615  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.22053487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35366245
  PAW double counting   =     19535.88601558   -19204.29682297
  entropy T*S    EENTRO =        -0.50082024
  eigenvalues    EBANDS =     -2269.47337384
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23460977 eV

  energy without entropy =     -189.73378953  energy(sigma->0) =     -190.06766969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8533: real time      1.9017
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9261: real time      1.9860

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3135280E-04  (-0.1300887E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4971961 magnetization 

 Broyden mixing:
  rms(total) = 0.56879E-02    rms(broyden)= 0.56265E-02
  rms(prec ) = 0.61327E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  4.9152  4.9152  2.0028  1.7120  1.2290  1.2290  0.9694  0.9694  0.7826  0.7826
  0.7383  0.7383  0.5257  0.5257  0.3854  0.3234  0.2597  0.1429  0.0810  0.0171
  0.0190  0.0249  0.0332  0.0375  0.0615  0.0615  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.22000011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35366316
  PAW double counting   =     19535.88711648   -19204.29909443
  entropy T*S    EENTRO =        -0.50214220
  eigenvalues    EBANDS =     -2269.47138545
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23457842 eV

  energy without entropy =     -189.73243622  energy(sigma->0) =     -190.06719769


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0335
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8405: real time      1.8539
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9120: real time      1.9378

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1071365E-04  (-0.1211222E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4987494 magnetization 

 Broyden mixing:
  rms(total) = 0.78802E-02    rms(broyden)= 0.78392E-02
  rms(prec ) = 0.86089E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8447
  5.3583  4.8434  2.1989  1.6790  1.3456  1.3456  1.0224  1.0224  0.8349  0.8193
  0.8193  0.7381  0.7381  0.4978  0.4978  0.3752  0.3182  0.2587  0.1429  0.0810
  0.0171  0.0190  0.0249  0.0332  0.0375  0.0615  0.0615  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21966323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35362937
  PAW double counting   =     19535.88763533   -19204.29879427
  entropy T*S    EENTRO =        -0.50092457
  eigenvalues    EBANDS =     -2269.47371445
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23456771 eV

  energy without entropy =     -189.73364313  energy(sigma->0) =     -190.06759285


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0312
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8128: real time      1.8143
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8848: real time      1.8971

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2643848E-04  (-0.1107828E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4972331 magnetization 

 Broyden mixing:
  rms(total) = 0.51975E-02    rms(broyden)= 0.51398E-02
  rms(prec ) = 0.55800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8587
  5.5574  4.8108  2.3669  1.8231  1.3459  1.3459  1.1062  1.1062  0.8480  0.8480
  0.8051  0.7309  0.7309  0.6867  0.5118  0.4415  0.3592  0.3097  0.2577  0.1429
  0.0810  0.0171  0.0190  0.0249  0.0332  0.0375  0.0615  0.0615  0.0488  0.0488
  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21917597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35364520
  PAW double counting   =     19535.88961872   -19204.30180098
  entropy T*S    EENTRO =        -0.50213902
  eigenvalues    EBANDS =     -2269.47195335
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23454127 eV

  energy without entropy =     -189.73240225  energy(sigma->0) =     -190.06716160


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7950: real time      1.7959
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8675: real time      1.8795

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.9484418E-05  (-0.1031694E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4986723 magnetization 

 Broyden mixing:
  rms(total) = 0.73294E-02    rms(broyden)= 0.72916E-02
  rms(prec ) = 0.80197E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8732
  5.7248  4.9782  2.3153  2.0586  1.4177  1.4177  1.1286  1.1286  0.8855  0.8401
  0.8401  0.7524  0.7524  0.6030  0.6030  0.5016  0.4438  0.3569  0.3077  0.2575
  0.1429  0.0810  0.0171  0.0190  0.0249  0.0332  0.0375  0.0615  0.0615  0.0488
  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21902701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35362704
  PAW double counting   =     19535.89014116   -19204.30152781
  entropy T*S    EENTRO =        -0.50101511
  eigenvalues    EBANDS =     -2269.47399419
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23453179 eV

  energy without entropy =     -189.73351668  energy(sigma->0) =     -190.06752675


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0306: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7800: real time      1.7809
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0442
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8617: real time      1.8631

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2237113E-04  (-0.9444327E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4972589 magnetization 

 Broyden mixing:
  rms(total) = 0.47685E-02    rms(broyden)= 0.47146E-02
  rms(prec ) = 0.51064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8945
  6.1481  4.8393  2.6121  1.8914  1.5287  1.5287  1.1728  1.1728  0.9506  0.8543
  0.8543  0.7600  0.7600  0.7444  0.7444  0.5163  0.5163  0.3977  0.3406  0.2982
  0.2570  0.1429  0.0810  0.0171  0.0190  0.0249  0.0332  0.0375  0.0615  0.0615
  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21873708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35364908
  PAW double counting   =     19535.89210634   -19204.30439037
  entropy T*S    EENTRO =        -0.50213308
  eigenvalues    EBANDS =     -2269.47226843
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23450941 eV

  energy without entropy =     -189.73237633  energy(sigma->0) =     -190.06713172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8191: real time      1.8198
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8892: real time      1.9014

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.8411913E-05  (-0.8791805E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4986003 magnetization 

 Broyden mixing:
  rms(total) = 0.68047E-02    rms(broyden)= 0.67698E-02
  rms(prec ) = 0.74507E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9095
  6.5166  4.6818  2.8394  1.7064  1.7064  1.7181  1.1626  1.1626  1.0683  0.8314
  0.8314  0.8015  0.8015  0.7551  0.7551  0.5523  0.5523  0.5435  0.4065  0.3443
  0.3003  0.2571  0.1429  0.0810  0.0171  0.0190  0.0249  0.0332  0.0375  0.0615
  0.0615  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21882361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35363834
  PAW double counting   =     19535.89197909   -19204.30351718
  entropy T*S    EENTRO =        -0.50109217
  eigenvalues    EBANDS =     -2269.47394961
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23450100 eV

  energy without entropy =     -189.73340884  energy(sigma->0) =     -190.06747028


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0278: real time      0.0282
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7879: real time      1.7889
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8664: real time      1.8678

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1894124E-04  (-0.8058114E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4972902 magnetization 

 Broyden mixing:
  rms(total) = 0.43861E-02    rms(broyden)= 0.43358E-02
  rms(prec ) = 0.46895E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9394
  6.9608  4.7590  2.8216  2.0112  2.0112  1.6909  1.2000  1.2000  1.0542  0.9667
  0.9667  0.8171  0.8171  0.7499  0.7499  0.6087  0.6087  0.4922  0.4922  0.3852
  0.3354  0.2959  0.2569  0.1429  0.0810  0.0171  0.0190  0.0249  0.0615  0.0615
  0.0526  0.0488  0.0488  0.0332  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21868474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35366145
  PAW double counting   =     19535.89307620   -19204.30543125
  entropy T*S    EENTRO =        -0.50212369
  eigenvalues    EBANDS =     -2269.47224415
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23448206 eV

  energy without entropy =     -189.73235837  energy(sigma->0) =     -190.06710750


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0329
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7304: real time      1.7340
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8022: real time      1.8176

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.7441118E-05  (-0.7498505E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4985340 magnetization 

 Broyden mixing:
  rms(total) = 0.63190E-02    rms(broyden)= 0.62867E-02
  rms(prec ) = 0.69237E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9253
  7.0511  4.7161  2.8967  2.0995  2.0995  1.5756  1.2162  1.2162  1.0883  0.9775
  0.9775  0.8172  0.8172  0.7502  0.7502  0.6115  0.6115  0.4930  0.4930  0.3854
  0.3353  0.2958  0.2569  0.1429  0.0810  0.0171  0.0190  0.0249  0.0332  0.0375
  0.0615  0.0615  0.0488  0.0488  0.0526  0.1517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21884067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35365277
  PAW double counting   =     19535.89309228   -19204.30475388
  entropy T*S    EENTRO =        -0.50116244
  eigenvalues    EBANDS =     -2269.47372680
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23447462 eV

  energy without entropy =     -189.73331218  energy(sigma->0) =     -190.06742047


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0310: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7312: real time      1.7313
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8139: real time      1.8146

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1609552E-04  (-0.6876951E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4973177 magnetization 

 Broyden mixing:
  rms(total) = 0.40335E-02    rms(broyden)= 0.39865E-02
  rms(prec ) = 0.43031E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9582
  7.4838  4.6207  3.1279  2.3893  2.3893  1.2870  1.2870  1.3662  1.1488  1.0024
  1.0024  0.8164  0.8164  0.7530  0.7530  0.5777  0.5777  0.5962  0.5962  0.4845
  0.4845  0.3796  0.3331  0.2950  0.2569  0.1429  0.0810  0.0171  0.0190  0.0249
  0.0332  0.0375  0.0615  0.0615  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21872660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35367519
  PAW double counting   =     19535.89341305   -19204.30582360
  entropy T*S    EENTRO =        -0.50211452
  eigenvalues    EBANDS =     -2269.47214617
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23445852 eV

  energy without entropy =     -189.73234400  energy(sigma->0) =     -190.06708702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0291: real time      0.0295
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.7334: real time      1.7337
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8140: real time      1.8148

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.6573620E-05  (-0.6398124E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4984664 magnetization 

 Broyden mixing:
  rms(total) = 0.58651E-02    rms(broyden)= 0.58353E-02
  rms(prec ) = 0.64293E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9920
  7.8180  4.8216  3.1388  2.5707  2.5707  1.5958  1.3353  1.3353  1.0602  1.0602
  1.0450  0.7704  0.7704  0.8222  0.8222  0.7336  0.7336  0.6305  0.6305  0.5753
  0.5231  0.4451  0.3748  0.3318  0.2948  0.2569  0.1429  0.0810  0.0171  0.0190
  0.0249  0.0332  0.0375  0.0615  0.0615  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21885292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35366685
  PAW double counting   =     19535.89379227   -19204.30555895
  entropy T*S    EENTRO =        -0.50122714
  eigenvalues    EBANDS =     -2269.47353619
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23445195 eV

  energy without entropy =     -189.73322481  energy(sigma->0) =     -190.06737624


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7215: real time      1.7216
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0021: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7952: real time      1.8069

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1371488E-04  (-0.5869750E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4973384 magnetization 

 Broyden mixing:
  rms(total) = 0.37213E-02    rms(broyden)= 0.36775E-02
  rms(prec ) = 0.39669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9665
  7.8131  4.8144  3.1473  2.5643  2.5643  1.5885  1.3329  1.3329  1.0571  1.0571
  1.0487  0.7705  0.7705  0.8214  0.8214  0.7335  0.7335  0.6300  0.6300  0.5769
  0.5232  0.4446  0.3745  0.3317  0.2947  0.2569  0.1429  0.0290  0.0810  0.0171
  0.0190  0.0249  0.0332  0.0375  0.0615  0.0615  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21876406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35368750
  PAW double counting   =     19535.89435715   -19204.30681505
  entropy T*S    EENTRO =        -0.50210633
  eigenvalues    EBANDS =     -2269.47206158
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23443824 eV

  energy without entropy =     -189.73233191  energy(sigma->0) =     -190.06706946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0306
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6891: real time      1.6893
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7611: real time      1.7719

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.5874917E-05  (-0.5454683E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4984159 magnetization 

 Broyden mixing:
  rms(total) = 0.54468E-02    rms(broyden)= 0.54192E-02
  rms(prec ) = 0.59759E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0223
  8.0405  5.3997  3.2959  3.2959  2.1474  2.1474  1.4303  1.4303  1.1062  1.1062
  0.9748  0.9748  0.9474  0.8270  0.8270  0.7257  0.7257  0.6269  0.6269  0.5301
  0.5301  0.4321  0.4335  0.4335  0.3683  0.3291  0.2941  0.2569  0.1429  0.0810
  0.0171  0.0190  0.0249  0.0332  0.0375  0.0615  0.0615  0.0488  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21885142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35367878
  PAW double counting   =     19535.89482019   -19204.30668116
  entropy T*S    EENTRO =        -0.50128571
  eigenvalues    EBANDS =     -2269.47337717
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23443236 eV

  energy without entropy =     -189.73314665  energy(sigma->0) =     -190.06733713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0322
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7108: real time      1.7128
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7832: real time      1.7972

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1176698E-04  (-0.4999710E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4973411 magnetization 

 Broyden mixing:
  rms(total) = 0.34319E-02    rms(broyden)= 0.33911E-02
  rms(prec ) = 0.36526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0052
  8.1020  5.4497  3.3436  3.3436  2.1435  2.1435  1.4336  1.4336  1.1049  1.1049
  0.9925  0.9925  0.9417  0.8261  0.8261  0.7290  0.7290  0.6160  0.6160  0.5270
  0.5270  0.4405  0.4122  0.4122  0.3724  0.3305  0.2943  0.2569  0.1429  0.0810
  0.0171  0.0190  0.0249  0.0332  0.0375  0.0615  0.0615  0.0488  0.0488  0.0526
  0.1383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21870969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35369823
  PAW double counting   =     19535.89526662   -19204.30775635
  entropy T*S    EENTRO =        -0.50209840
  eigenvalues    EBANDS =     -2269.47208512
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23442059 eV

  energy without entropy =     -189.73232219  energy(sigma->0) =     -190.06705446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0315
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6683: real time      1.6689
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7400: real time      1.7514

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.5286216E-05  (-0.4638250E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4983647 magnetization 

 Broyden mixing:
  rms(total) = 0.50430E-02    rms(broyden)= 0.50175E-02
  rms(prec ) = 0.55308E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0411
  8.8380  5.3474  3.7097  3.7097  2.3044  1.9810  1.4982  1.4982  1.1410  1.1410
  1.0322  1.0322  0.9504  0.8270  0.8270  0.7318  0.7318  0.6227  0.6227  0.4954
  0.4954  0.5066  0.5066  0.4623  0.4623  0.3998  0.3512  0.3228  0.2933  0.2569
  0.1429  0.0810  0.0171  0.0190  0.0249  0.0332  0.0375  0.0615  0.0615  0.0488
  0.0488  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21892863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35368990
  PAW double counting   =     19535.89603902   -19204.30798421
  entropy T*S    EENTRO =        -0.50134131
  eigenvalues    EBANDS =     -2269.47315419
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23441531 eV

  energy without entropy =     -189.73307400  energy(sigma->0) =     -190.06730154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6511: real time      1.6518
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0021: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7230: real time      1.7352

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1005099E-04  (-0.4254770E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4973663 magnetization 

 Broyden mixing:
  rms(total) = 0.31579E-02    rms(broyden)= 0.31200E-02
  rms(prec ) = 0.33535E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0657
  9.0943  5.3420  3.9982  3.9982  2.6920  1.6969  1.5335  1.5335  1.1908  1.1908
  1.0037  1.0037  0.9356  0.7440  0.7440  0.8276  0.8276  0.7354  0.7354  0.6249
  0.6249  0.5162  0.5162  0.5192  0.5192  0.4583  0.3846  0.1429  0.0810  0.0171
  0.0190  0.0249  0.0332  0.0375  0.0615  0.0615  0.0488  0.0488  0.0526  0.2569
  0.3403  0.3140  0.2926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21861417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35370721
  PAW double counting   =     19535.89504266   -19204.30756649
  entropy T*S    EENTRO =        -0.50208744
  eigenvalues    EBANDS =     -2269.47215116
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23440526 eV

  energy without entropy =     -189.73231782  energy(sigma->0) =     -190.06704278


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6452: real time      1.6463
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7170: real time      1.7297

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.4685739E-05  (-0.3947118E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4983055 magnetization 

 Broyden mixing:
  rms(total) = 0.46778E-02    rms(broyden)= 0.46542E-02
  rms(prec ) = 0.51376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0854
  9.6867  5.4143  4.1281  4.1281  2.6775  1.5880  1.5880  1.6619  1.2082  1.2082
  0.9205  0.9205  0.9952  0.9952  0.9197  0.8324  0.8324  0.7406  0.7406  0.5494
  0.5494  0.5955  0.5955  0.5475  0.5475  0.4842  0.4842  0.3845  0.1429  0.0810
  0.0171  0.0190  0.0249  0.0332  0.0375  0.0615  0.0615  0.0488  0.0488  0.0526
  0.3397  0.2569  0.3131  0.2925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21875773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35369978
  PAW double counting   =     19535.89654764   -19204.30856409
  entropy T*S    EENTRO =        -0.50139053
  eigenvalues    EBANDS =     -2269.47319976
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23440057 eV

  energy without entropy =     -189.73301004  energy(sigma->0) =     -190.06727039


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0317
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      1.6387: real time      1.6390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.7104: real time      1.7222

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.8591844E-05  (-0.3620920E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4973768 magnetization 

 Broyden mixing:
  rms(total) = 0.29213E-02    rms(broyden)= 0.28862E-02
  rms(prec ) = 0.31022E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1512
  9.8514  6.1849  5.3707  3.2831  3.2831  1.3555  1.3555  1.3418  1.3418  0.8765
  0.8765  1.0637  0.4293  0.4293  0.6431  0.6431  0.8388  0.8388  0.8046  0.8046
  0.6813  0.6372  0.6372  0.4747  0.4747  0.5199  0.1447  0.1447  0.1809  0.0592
  0.0592  0.0097  0.0222  0.0800  0.0362  0.0376  0.0639  0.0564  0.0564  0.0543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21856984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35371694
  PAW double counting   =     19535.89639465   -19204.30895265
  entropy T*S    EENTRO =        -0.50208027
  eigenvalues    EBANDS =     -2269.47216493
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23439198 eV

  energy without entropy =     -189.73231171  energy(sigma->0) =     -190.06703189


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0312: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6387: real time      1.6394
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7225: real time      1.7238

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.4188125E-05  (-0.3355979E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4982597 magnetization 

 Broyden mixing:
  rms(total) = 0.43235E-02    rms(broyden)= 0.43016E-02
  rms(prec ) = 0.47493E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1629
 10.1474  6.2573  5.3257  3.3232  3.3232  1.4237  1.4237  1.3079  1.3079  1.1384
  0.8929  0.8929  0.1700  0.4506  0.4506  0.6929  0.6929  0.8642  0.8642  0.7813
  0.7813  0.5374  0.5374  0.6451  0.6451  0.6739  0.4703  0.4703  0.6016  0.0223
  0.0106  0.0953  0.0798  0.0249  0.0296  0.0381  0.0630  0.0630  0.0573  0.0529
  0.0498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21871456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35371035
  PAW double counting   =     19535.89740084   -19204.30949502
  entropy T*S    EENTRO =        -0.50143394
  eigenvalues    EBANDS =     -2269.47311959
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23438779 eV

  energy without entropy =     -189.73295385  energy(sigma->0) =     -190.06724314


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0333
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6517: real time      1.6527
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7241: real time      1.7372

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.7344628E-05  (-0.3078920E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4973908 magnetization 

 Broyden mixing:
  rms(total) = 0.27048E-02    rms(broyden)= 0.26724E-02
  rms(prec ) = 0.28698E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1711
 10.2624  6.2914  5.5460  3.4064  3.4064  1.4984  1.4984  1.2937  1.2937  1.1972
  0.8983  0.8983  0.5577  0.5577  0.7330  0.7330  0.8807  0.8807  0.1496  0.7876
  0.7876  0.5809  0.5809  0.5370  0.5370  0.6697  0.6223  0.6223  0.4035  0.5107
  0.0317  0.0559  0.0559  0.0102  0.0799  0.0247  0.0341  0.0385  0.0628  0.0579
  0.0579  0.0528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21850510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35372593
  PAW double counting   =     19535.89779745   -19204.31038379
  entropy T*S    EENTRO =        -0.50207177
  eigenvalues    EBANDS =     -2269.47220729
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23438045 eV

  energy without entropy =     -189.73230868  energy(sigma->0) =     -190.06702319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0330
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6355: real time      1.6361
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7085: real time      1.7204

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3738151E-05  (-0.2853012E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4982021 magnetization 

 Broyden mixing:
  rms(total) = 0.39951E-02    rms(broyden)= 0.39749E-02
  rms(prec ) = 0.43920E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2378
 11.0283  8.3004  5.4907  4.1095  2.8568  1.4258  1.4258  1.4065  1.4065  1.2788
  1.0878  1.0878  0.7480  0.7480  0.8809  0.8809  0.8226  0.8226  0.6558  0.6558
  0.5327  0.5327  0.6375  0.6375  0.6662  0.5888  0.5888  0.2282  0.2282  0.3392
  0.3392  0.3033  0.0050  0.0348  0.0348  0.0211  0.0798  0.0394  0.0394  0.0523
  0.0523  0.0649  0.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21862910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35371973
  PAW double counting   =     19535.89806213   -19204.31022131
  entropy T*S    EENTRO =        -0.50147687
  eigenvalues    EBANDS =     -2269.47309542
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23437671 eV

  energy without entropy =     -189.73289984  energy(sigma->0) =     -190.06721775


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6293: real time      1.6298
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.7019: real time      1.7134

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.6275135E-05  (-0.2618478E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4974068 magnetization 

 Broyden mixing:
  rms(total) = 0.25095E-02    rms(broyden)= 0.24796E-02
  rms(prec ) = 0.26611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2929
 10.7188 10.7188  5.3731  4.5410  2.9118  1.6344  1.6344  1.4061  1.4061  1.2194
  1.2194  0.8139  0.8139  0.9287  0.9287  0.9000  0.9000  0.6910  0.6910  0.3257
  0.3257  0.5255  0.5255  0.7604  0.6412  0.6412  0.6775  0.6140  0.5609  0.5609
  0.4174  0.1890  0.1890  0.0059  0.0349  0.0349  0.0226  0.0798  0.0381  0.0381
  0.0531  0.0531  0.0637  0.0601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21849876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35373508
  PAW double counting   =     19535.89839543   -19204.31101994
  entropy T*S    EENTRO =        -0.50206416
  eigenvalues    EBANDS =     -2269.47218219
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23437043 eV

  energy without entropy =     -189.73230627  energy(sigma->0) =     -190.06701571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0312: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6267: real time      1.6276
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.7099: real time      1.7112

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3341574E-05  (-0.2425751E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4981536 magnetization 

 Broyden mixing:
  rms(total) = 0.36944E-02    rms(broyden)= 0.36757E-02
  rms(prec ) = 0.40687E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3706
 14.6148  7.4866  6.0613  4.5911  2.6367  1.9528  1.9528  1.2346  1.2346  0.8936
  0.8936  0.7497  0.7497  0.9046  0.9046  0.5519  0.5519  0.8111  0.8111  0.1705
  0.4740  0.4740  0.6170  0.6170  0.5242  0.5242  0.4928  0.4779  0.1839  0.0023
  0.1353  0.0159  0.0333  0.0366  0.0918  0.0918  0.0762  0.0719  0.0719  0.0536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21855927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35372903
  PAW double counting   =     19535.89868018   -19204.31090512
  entropy T*S    EENTRO =        -0.50151580
  eigenvalues    EBANDS =     -2269.47306023
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23436709 eV

  energy without entropy =     -189.73285130  energy(sigma->0) =     -190.06719516


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0319: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6642: real time      1.6649
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7473: real time      1.7485

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.5267117E-05  (-0.2226241E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4973231 magnetization 

 Broyden mixing:
  rms(total) = 0.25264E-02    rms(broyden)= 0.25006E-02
  rms(prec ) = 0.27968E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3780
 14.7563  7.4222  6.3442  4.5778  2.6905  1.9599  1.9599  1.2161  1.2161  1.0941
  1.0941  0.3046  0.8286  0.8286  0.7300  0.7300  0.8780  0.8780  0.8613  0.7430
  0.7430  0.5250  0.5250  0.6211  0.5442  0.5442  0.5291  0.4069  0.1672  0.1002
  0.1002  0.0036  0.1288  0.0159  0.0324  0.0361  0.0824  0.0824  0.0536  0.0641
  0.0776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21839310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35374662
  PAW double counting   =     19535.90066567   -19204.31324639
  entropy T*S    EENTRO =        -0.50209218
  eigenvalues    EBANDS =     -2269.47230656
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23436182 eV

  energy without entropy =     -189.73226964  energy(sigma->0) =     -190.06699776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0306: real time      0.0310
    SETDIJ:  cpu time      0.0045: real time      0.0044
     EDDAV:  cpu time      1.6654: real time      1.6657
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0438
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7469: real time      1.7479

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2676556E-05  (-0.2076504E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4980833 magnetization 

 Broyden mixing:
  rms(total) = 0.35462E-02    rms(broyden)= 0.35293E-02
  rms(prec ) = 0.39697E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3669
 15.0489  6.7919  6.7919  4.5868  2.7344  1.9481  1.9481  1.2845  1.2845  0.9834
  0.9834  0.3028  0.9774  0.9774  0.8277  0.8277  0.7088  0.7088  0.8200  0.8200
  0.4836  0.4836  0.6678  0.6678  0.7167  0.6303  0.6303  0.5314  0.2615  0.2615
  0.1052  0.1052  0.0027  0.0179  0.0819  0.0819  0.0297  0.0391  0.0819  0.0682
  0.0529  0.0532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21893661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35374326
  PAW double counting   =     19535.89812565   -19204.31031707
  entropy T*S    EENTRO =        -0.50158452
  eigenvalues    EBANDS =     -2269.47265397
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23435915 eV

  energy without entropy =     -189.73277463  energy(sigma->0) =     -190.06716431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0331
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7022: real time      1.7126
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7751: real time      1.7973

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4744154E-05  (-0.1915250E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4974098 magnetization 

 Broyden mixing:
  rms(total) = 0.21298E-02    rms(broyden)= 0.21041E-02
  rms(prec ) = 0.22550E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3591
 14.9963  7.1300  6.4476  4.5961  2.7345  1.9647  1.9647  1.4116  1.4116  1.0297
  1.0297  0.3523  0.9807  0.9807  0.7219  0.7219  0.8728  0.8728  0.7498  0.7498
  0.7591  0.7225  0.6727  0.6727  0.5006  0.5006  0.6305  0.6305  0.5314  0.3953
  0.0739  0.0739  0.0065  0.0888  0.0888  0.0486  0.0486  0.0181  0.0297  0.0388
  0.0761  0.0531  0.0602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21826926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35374741
  PAW double counting   =     19535.89867720   -19204.31129692
  entropy T*S    EENTRO =        -0.50205151
  eigenvalues    EBANDS =     -2269.47242545
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23435440 eV

  energy without entropy =     -189.73230289  energy(sigma->0) =     -190.06700390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0300
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6328: real time      1.6334
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.7058: real time      1.7161

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2683206E-05  (-0.1769243E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4980750 magnetization 

 Broyden mixing:
  rms(total) = 0.31589E-02    rms(broyden)= 0.31429E-02
  rms(prec ) = 0.34629E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3580
 11.4062 11.4062  5.1837  4.5111  3.0858  1.9398  1.9398  1.4082  1.4082  1.1574
  1.1574  0.4221  0.9533  0.9533  1.0710  1.0710  0.7670  0.7670  0.7895  0.7895
  0.7455  0.7455  0.7587  0.7587  0.6068  0.6068  0.5225  0.5225  0.6264  0.5378
  0.3831  0.1041  0.1041  0.0027  0.0980  0.0158  0.0686  0.0686  0.0307  0.0353
  0.0347  0.0759  0.0530  0.0591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21842868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35374716
  PAW double counting   =     19535.90085901   -19204.31312732
  entropy T*S    EENTRO =        -0.50158102
  eigenvalues    EBANDS =     -2269.47308500
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23435172 eV

  energy without entropy =     -189.73277070  energy(sigma->0) =     -190.06715805


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0300: real time      0.0304
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6505: real time      1.6556
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0439
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7318: real time      1.7377

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4065445E-05  (-0.1624272E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4974118 magnetization 

 Broyden mixing:
  rms(total) = 0.19660E-02    rms(broyden)= 0.19420E-02
  rms(prec ) = 0.20726E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3815
 11.3462 11.3462  5.1116  4.3187  3.4955  1.4854  1.4854  1.4778  1.1736  1.1736
  0.7045  0.8891  0.8891  0.9397  0.9397  0.7763  0.7763  0.8770  0.7048  0.5515
  0.5515  0.6427  0.5851  0.5851  0.4559  0.4559  0.4662  0.2990  0.1366  0.1366
  0.0731  0.0731  0.0011  0.0111  0.0347  0.0347  0.0597  0.0597  0.0736  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21825457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35375757
  PAW double counting   =     19535.89937303   -19204.31202553
  entropy T*S    EENTRO =        -0.50205596
  eigenvalues    EBANDS =     -2269.47240632
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23434766 eV

  energy without entropy =     -189.73229169  energy(sigma->0) =     -190.06699567


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6379: real time      1.6385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7103: real time      1.7212

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2339217E-05  (-0.1510473E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4980522 magnetization 

 Broyden mixing:
  rms(total) = 0.30156E-02    rms(broyden)= 0.30011E-02
  rms(prec ) = 0.33527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3841
 11.6291 11.6291  5.0922  4.1498  3.5908  1.6969  0.7651  1.4947  1.4947  1.1703
  1.1703  1.0122  1.0122  0.8450  0.8450  0.7769  0.7769  0.7946  0.7477  0.7051
  0.7051  0.5686  0.5686  0.6029  0.6029  0.4621  0.4621  0.4818  0.1830  0.1429
  0.0686  0.0686  0.0937  0.0937  0.0018  0.0117  0.0642  0.0642  0.0454  0.0252
  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21806015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35376028
  PAW double counting   =     19535.90292065   -19204.31523739
  entropy T*S    EENTRO =        -0.50160589
  eigenvalues    EBANDS =     -2269.47338693
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23434532 eV

  energy without entropy =     -189.73273942  energy(sigma->0) =     -190.06714335


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0291: real time      0.0298
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.6409: real time      1.6470
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7214: real time      1.7282

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3570003E-05  (-0.1386684E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4973967 magnetization 

 Broyden mixing:
  rms(total) = 0.18888E-02    rms(broyden)= 0.18670E-02
  rms(prec ) = 0.20325E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3775
 11.6956 11.6956  5.1283  4.2295  3.5560  1.7027  1.5217  1.5217  0.6987  1.1168
  1.1168  1.1851  1.1851  0.7784  0.7784  0.8218  0.8218  0.7159  0.7159  0.8064
  0.7291  0.7291  0.7313  0.5901  0.5901  0.4734  0.4734  0.4912  0.3891  0.1474
  0.1474  0.0934  0.0934  0.0958  0.0007  0.0140  0.0671  0.0614  0.0434  0.0434
  0.0257  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21770582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35376503
  PAW double counting   =     19535.90303326   -19204.31569225
  entropy T*S    EENTRO =        -0.50205634
  eigenvalues    EBANDS =     -2269.47294974
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23434175 eV

  energy without entropy =     -189.73228540  energy(sigma->0) =     -190.06698963


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0294
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6924: real time      1.7013
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7641: real time      1.7822

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2175439E-05  (-0.1276409E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4979474 magnetization 

 Broyden mixing:
  rms(total) = 0.27687E-02    rms(broyden)= 0.27552E-02
  rms(prec ) = 0.30677E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3540
 10.7072 10.7072  5.2663  4.2155  4.2155  0.9506  1.5973  1.5973  1.4375  1.4375
  1.1564  1.1564  1.2245  1.2245  0.8322  0.8322  0.7691  0.7691  0.7903  0.7903
  0.4902  0.4902  0.6626  0.6626  0.6210  0.6210  0.6730  0.5636  0.5636  0.4199
  0.1288  0.1288  0.0881  0.0881  0.0837  0.0667  0.0058  0.0106  0.0164  0.0569
  0.0307  0.0364  0.0364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21765154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35375283
  PAW double counting   =     19535.90254594   -19204.31495219
  entropy T*S    EENTRO =        -0.50166144
  eigenvalues    EBANDS =     -2269.47363729
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23433957 eV

  energy without entropy =     -189.73267813  energy(sigma->0) =     -190.06711909


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0311: real time      0.0315
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6686: real time      1.6695
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7053: real time      1.7066

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3080459E-05  (-0.1170473E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4979474 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5132.15562709
  -Hartree energ DENC   =    -11661.21792941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35376983
  PAW double counting   =     19535.90249394   -19204.31523657
  entropy T*S    EENTRO =        -0.50202018
  eigenvalues    EBANDS =     -2269.47267823
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.23433649 eV

  energy without entropy =     -189.73231631  energy(sigma->0) =     -190.06699643


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.9109       2 -81.9112       3 -81.8562       4 -81.9130       5 -81.9351
       6 -81.8570       7 -81.8134       8 -81.8316       9 -81.8771      10 -81.8177
      11 -81.8405      12 -81.8976      13 -88.5698      14 -88.5040      15 -89.7919
      16 -88.5363      17 -88.5455      18 -89.8112      19 -88.5355      20 -88.5608
      21 -89.5297      22 -88.5742      23 -88.5219      24 -89.5491      25 -89.1289
      26 -88.9705      27 -88.7941      28 -89.1285      29 -88.9449      30 -88.7650
 
 
 
 E-fermi :   2.5504     XC(G=0):  -6.8122     alpha+bet : -7.7536

 Fermi energy:         2.5503776916

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6927      2.00000
      2     -32.6576      2.00000
      3     -32.6393      2.00000
      4     -32.6374      2.00000
      5     -32.6142      2.00000
      6     -32.5366      2.00000
      7     -32.5010      2.00000
      8     -32.4611      2.00000
      9     -32.2903      2.00000
     10     -32.2847      2.00000
     11     -32.2386      2.00000
     12     -32.1748      2.00000
     13     -16.1505      2.00000
     14     -16.0915      2.00000
     15     -15.9624      2.00000
     16     -15.9165      2.00000
     17     -15.8316      2.00000
     18     -15.7848      2.00000
     19     -15.7769      2.00000
     20     -15.7527      2.00000
     21     -15.6894      2.00000
     22     -15.6755      2.00000
     23     -15.6454      2.00000
     24     -15.5795      2.00000
     25     -15.5741      2.00000
     26     -15.5573      2.00000
     27     -15.5479      2.00000
     28     -15.5073      2.00000
     29     -15.4947      2.00000
     30     -15.4707      2.00000
     31     -15.4380      2.00000
     32     -15.4181      2.00000
     33     -15.3934      2.00000
     34     -15.3631      2.00000
     35     -15.3541      2.00000
     36     -15.3364      2.00000
     37     -15.3281      2.00000
     38     -15.3072      2.00000
     39     -15.2670      2.00000
     40     -15.2354      2.00000
     41     -15.2193      2.00000
     42     -15.1947      2.00000
     43     -15.1789      2.00000
     44     -15.1610      2.00000
     45     -15.0676      2.00000
     46     -15.0199      2.00000
     47     -15.0004      2.00000
     48     -14.8232      2.00000
     49     -10.6329      2.00000
     50     -10.5070      2.00000
     51     -10.2903      2.00000
     52     -10.2649      2.00000
     53      -9.9904      2.00000
     54      -9.8477      2.00000
     55      -9.7190      2.00000
     56      -9.6733      2.00000
     57      -9.6382      2.00000
     58      -9.5347      2.00000
     59      -9.4890      2.00000
     60      -9.2652      2.00000
     61      -9.1786      2.00000
     62      -9.1235      2.00000
     63      -9.0776      2.00000
     64      -9.0488      2.00000
     65      -8.9069      2.00000
     66      -8.8292      2.00000
     67      -2.5087      2.00000
     68      -2.4462      2.00000
     69      -2.2945      2.00000
     70      -2.2332      2.00000
     71      -1.9838      2.00000
     72      -1.9461      2.00000
     73      -1.7854      2.00000
     74      -1.7296      2.00000
     75      -1.6912      2.00000
     76      -1.6384      2.00000
     77      -1.5024      2.00000
     78      -1.4300      2.00000
     79      -1.3068      2.00000
     80      -1.2032      2.00000
     81      -1.1896      2.00000
     82      -1.1162      2.00000
     83      -1.0759      2.00000
     84      -0.9807      2.00000
     85      -0.9285      2.00000
     86      -0.8955      2.00000
     87      -0.7083      2.00000
     88      -0.6800      2.00000
     89      -0.6768      2.00000
     90      -0.6296      2.00000
     91      -0.5985      2.00000
     92      -0.5584      2.00000
     93      -0.4735      2.00000
     94      -0.4379      2.00000
     95      -0.3970      2.00000
     96      -0.3124      2.00000
     97      -0.2699      2.00000
     98      -0.2354      2.00000
     99      -0.1650      2.00000
    100      -0.1489      2.00000
    101      -0.1215      2.00000
    102      -0.0012      2.00000
    103       0.0392      2.00000
    104       0.0901      2.00000
    105       0.0972      2.00000
    106       0.1335      2.00000
    107       0.2007      2.00000
    108       0.2599      2.00000
    109       0.3048      2.00000
    110       0.3208      2.00000
    111       0.3354      2.00000
    112       0.3828      2.00000
    113       0.4741      2.00000
    114       0.4901      2.00000
    115       0.5118      2.00000
    116       0.7366      2.00000
    117       0.7449      2.00000
    118       0.7555      2.00000
    119       1.1352      2.00000
    120       1.2560      2.00000
    121       2.1438      2.01436
    122       2.5126      1.31318
    123       2.5225      1.23325
    124       2.5414      1.07626
    125       2.5640      0.88507
    126       2.6021      0.57835
    127       2.6065      0.54508
    128       2.6106      0.51520
    129       2.6182      0.46111
    130       2.6224      0.43192
    131       2.6301      0.38136
    132       2.6415      0.31070
    133       2.6503      0.26023
    134       2.6511      0.25600
    135       2.6521      0.25029
    136       2.6552      0.23415
    137       2.6556      0.23170
    138       2.6667      0.17667
    139       2.6758      0.13648
    140       2.6821      0.11073
    141       2.6834      0.10563
    142       2.6841      0.10316
    143       2.6943      0.06678
    144       2.7009      0.04631
    145       2.7040      0.03722
    146       2.7112      0.01783
    147       2.7129      0.01359
    148       2.7175      0.00268
    149       2.7248     -0.01250
    150       2.7253     -0.01349
    151       2.7288     -0.02000
    152       2.7361     -0.03210

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6889      2.00000
      2     -32.6612      2.00000
      3     -32.6392      2.00000
      4     -32.6380      2.00000
      5     -32.6142      2.00000
      6     -32.5336      2.00000
      7     -32.5013      2.00000
      8     -32.4640      2.00000
      9     -32.2904      2.00000
     10     -32.2848      2.00000
     11     -32.2349      2.00000
     12     -32.1787      2.00000
     13     -16.1293      2.00000
     14     -16.0699      2.00000
     15     -15.9729      2.00000
     16     -15.9333      2.00000
     17     -15.8042      2.00000
     18     -15.7739      2.00000
     19     -15.7477      2.00000
     20     -15.7406      2.00000
     21     -15.6692      2.00000
     22     -15.6466      2.00000
     23     -15.6245      2.00000
     24     -15.6082      2.00000
     25     -15.5800      2.00000
     26     -15.5610      2.00000
     27     -15.5425      2.00000
     28     -15.5112      2.00000
     29     -15.4956      2.00000
     30     -15.4743      2.00000
     31     -15.4321      2.00000
     32     -15.4179      2.00000
     33     -15.3989      2.00000
     34     -15.3829      2.00000
     35     -15.3613      2.00000
     36     -15.3369      2.00000
     37     -15.3234      2.00000
     38     -15.3020      2.00000
     39     -15.2646      2.00000
     40     -15.2409      2.00000
     41     -15.2251      2.00000
     42     -15.1976      2.00000
     43     -15.1850      2.00000
     44     -15.1798      2.00000
     45     -15.0894      2.00000
     46     -15.0518      2.00000
     47     -14.9986      2.00000
     48     -14.8879      2.00000
     49     -10.5755      2.00000
     50     -10.4921      2.00000
     51     -10.2711      2.00000
     52     -10.2550      2.00000
     53      -9.9622      2.00000
     54      -9.8630      2.00000
     55      -9.7225      2.00000
     56      -9.6777      2.00000
     57      -9.5840      2.00000
     58      -9.4870      2.00000
     59      -9.4457      2.00000
     60      -9.3059      2.00000
     61      -9.2221      2.00000
     62      -9.1467      2.00000
     63      -9.0822      2.00000
     64      -9.0429      2.00000
     65      -8.9509      2.00000
     66      -8.8841      2.00000
     67      -2.5275      2.00000
     68      -2.4889      2.00000
     69      -2.2321      2.00000
     70      -2.2053      2.00000
     71      -2.0206      2.00000
     72      -1.9274      2.00000
     73      -1.7941      2.00000
     74      -1.7692      2.00000
     75      -1.7219      2.00000
     76      -1.6501      2.00000
     77      -1.4682      2.00000
     78      -1.4540      2.00000
     79      -1.2991      2.00000
     80      -1.2876      2.00000
     81      -1.1898      2.00000
     82      -1.1660      2.00000
     83      -1.1204      2.00000
     84      -1.0145      2.00000
     85      -0.8940      2.00000
     86      -0.8492      2.00000
     87      -0.7369      2.00000
     88      -0.7297      2.00000
     89      -0.6856      2.00000
     90      -0.6576      2.00000
     91      -0.6317      2.00000
     92      -0.5852      2.00000
     93      -0.5172      2.00000
     94      -0.4738      2.00000
     95      -0.4037      2.00000
     96      -0.3407      2.00000
     97      -0.2631      2.00000
     98      -0.1874      2.00000
     99      -0.1647      2.00000
    100      -0.1123      2.00000
    101      -0.0478      2.00000
    102       0.0157      2.00000
    103       0.0370      2.00000
    104       0.0774      2.00000
    105       0.1314      2.00000
    106       0.1676      2.00000
    107       0.2017      2.00000
    108       0.2351      2.00000
    109       0.2692      2.00000
    110       0.3243      2.00000
    111       0.3415      2.00000
    112       0.3834      2.00000
    113       0.5216      2.00000
    114       0.5345      2.00000
    115       0.6721      2.00000
    116       0.7314      2.00000
    117       0.7574      2.00000
    118       0.8539      2.00000
    119       1.0901      2.00000
    120       1.2176      2.00000
    121       2.2761      2.06553
    122       2.4827      1.53811
    123       2.5029      1.38963
    124       2.5652      0.87462
    125       2.5730      0.80976
    126       2.5923      0.65354
    127       2.5998      0.59564
    128       2.6105      0.51587
    129       2.6169      0.47035
    130       2.6257      0.40971
    131       2.6339      0.35687
    132       2.6400      0.31935
    133       2.6470      0.27867
    134       2.6495      0.26465
    135       2.6553      0.23348
    136       2.6595      0.21166
    137       2.6653      0.18319
    138       2.6688      0.16709
    139       2.6719      0.15335
    140       2.6744      0.14250
    141       2.6845      0.10160
    142       2.6871      0.09187
    143       2.6927      0.07235
    144       2.6986      0.05331
    145       2.6998      0.04944
    146       2.7061      0.03130
    147       2.7123      0.01518
    148       2.7142      0.01048
    149       2.7194     -0.00135
    150       2.7217     -0.00636
    151       2.7258     -0.01449
    152       2.7308     -0.02352

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6835      2.00000
      2     -32.6662      2.00000
      3     -32.6389      2.00000
      4     -32.6385      2.00000
      5     -32.6141      2.00000
      6     -32.5303      2.00000
      7     -32.5016      2.00000
      8     -32.4670      2.00000
      9     -32.2904      2.00000
     10     -32.2848      2.00000
     11     -32.2306      2.00000
     12     -32.1830      2.00000
     13     -16.0860      2.00000
     14     -16.0809      2.00000
     15     -15.9645      2.00000
     16     -15.9576      2.00000
     17     -15.7643      2.00000
     18     -15.7596      2.00000
     19     -15.7136      2.00000
     20     -15.6941      2.00000
     21     -15.6744      2.00000
     22     -15.6565      2.00000
     23     -15.6154      2.00000
     24     -15.5972      2.00000
     25     -15.5876      2.00000
     26     -15.5630      2.00000
     27     -15.5450      2.00000
     28     -15.4975      2.00000
     29     -15.4870      2.00000
     30     -15.4781      2.00000
     31     -15.4759      2.00000
     32     -15.4271      2.00000
     33     -15.4115      2.00000
     34     -15.3783      2.00000
     35     -15.3677      2.00000
     36     -15.3464      2.00000
     37     -15.3067      2.00000
     38     -15.2939      2.00000
     39     -15.2603      2.00000
     40     -15.2259      2.00000
     41     -15.2183      2.00000
     42     -15.2092      2.00000
     43     -15.1882      2.00000
     44     -15.1844      2.00000
     45     -15.1279      2.00000
     46     -15.1243      2.00000
     47     -14.9802      2.00000
     48     -14.9578      2.00000
     49     -10.5061      2.00000
     50     -10.4876      2.00000
     51     -10.2505      2.00000
     52     -10.2490      2.00000
     53      -9.9034      2.00000
     54      -9.8951      2.00000
     55      -9.7199      2.00000
     56      -9.6958      2.00000
     57      -9.4911      2.00000
     58      -9.4342      2.00000
     59      -9.3945      2.00000
     60      -9.3757      2.00000
     61      -9.2381      2.00000
     62      -9.2146      2.00000
     63      -9.0876      2.00000
     64      -9.0600      2.00000
     65      -8.9899      2.00000
     66      -8.9309      2.00000
     67      -2.5433      2.00000
     68      -2.5141      2.00000
     69      -2.1470      2.00000
     70      -2.1329      2.00000
     71      -2.0680      2.00000
     72      -2.0388      2.00000
     73      -1.8242      2.00000
     74      -1.8193      2.00000
     75      -1.6386      2.00000
     76      -1.6200      2.00000
     77      -1.5292      2.00000
     78      -1.5134      2.00000
     79      -1.3376      2.00000
     80      -1.3270      2.00000
     81      -1.1790      2.00000
     82      -1.1639      2.00000
     83      -1.0626      2.00000
     84      -1.0423      2.00000
     85      -0.9379      2.00000
     86      -0.9242      2.00000
     87      -0.8210      2.00000
     88      -0.8064      2.00000
     89      -0.6373      2.00000
     90      -0.6285      2.00000
     91      -0.5850      2.00000
     92      -0.5820      2.00000
     93      -0.5212      2.00000
     94      -0.4983      2.00000
     95      -0.3660      2.00000
     96      -0.3445      2.00000
     97      -0.2490      2.00000
     98      -0.2419      2.00000
     99      -0.1294      2.00000
    100      -0.0938      2.00000
    101      -0.0374      2.00000
    102      -0.0122      2.00000
    103       0.0134      2.00000
    104       0.0384      2.00000
    105       0.1233      2.00000
    106       0.1595      2.00000
    107       0.2507      2.00000
    108       0.2653      2.00000
    109       0.2841      2.00000
    110       0.2995      2.00000
    111       0.4461      2.00000
    112       0.4810      2.00000
    113       0.5434      2.00000
    114       0.5771      2.00000
    115       0.6863      2.00000
    116       0.7132      2.00000
    117       0.8211      2.00000
    118       0.8545      2.00000
    119       1.1215      2.00000
    120       1.1714      2.00000
    121       2.4279      1.85101
    122       2.4411      1.78919
    123       2.5302      1.17020
    124       2.5343      1.13545
    125       2.5706      0.82950
    126       2.5808      0.74557
    127       2.6010      0.58610
    128       2.6029      0.57189
    129       2.6186      0.45804
    130       2.6208      0.44277
    131       2.6294      0.38558
    132       2.6324      0.36606
    133       2.6440      0.29569
    134       2.6474      0.27631
    135       2.6577      0.22082
    136       2.6582      0.21827
    137       2.6675      0.17325
    138       2.6702      0.16096
    139       2.6787      0.12435
    140       2.6827      0.10868
    141       2.6899      0.08191
    142       2.6914      0.07671
    143       2.6933      0.07024
    144       2.6962      0.06083
    145       2.6996      0.05001
    146       2.7031      0.03969
    147       2.7065      0.03029
    148       2.7092      0.02301
    149       2.7137      0.01171
    150       2.7161      0.00595
    151       2.7244     -0.01178
    152       2.7302     -0.02255

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6927      2.00000
      2     -32.6577      2.00000
      3     -32.6393      2.00000
      4     -32.6374      2.00000
      5     -32.6142      2.00000
      6     -32.5366      2.00000
      7     -32.5010      2.00000
      8     -32.4611      2.00000
      9     -32.2903      2.00000
     10     -32.2847      2.00000
     11     -32.2386      2.00000
     12     -32.1748      2.00000
     13     -16.1506      2.00000
     14     -16.0911      2.00000
     15     -15.9624      2.00000
     16     -15.9161      2.00000
     17     -15.8296      2.00000
     18     -15.7799      2.00000
     19     -15.7683      2.00000
     20     -15.7563      2.00000
     21     -15.7012      2.00000
     22     -15.6918      2.00000
     23     -15.6353      2.00000
     24     -15.6120      2.00000
     25     -15.5549      2.00000
     26     -15.5441      2.00000
     27     -15.5160      2.00000
     28     -15.5064      2.00000
     29     -15.4888      2.00000
     30     -15.4834      2.00000
     31     -15.4444      2.00000
     32     -15.4383      2.00000
     33     -15.4147      2.00000
     34     -15.3660      2.00000
     35     -15.3563      2.00000
     36     -15.3440      2.00000
     37     -15.3175      2.00000
     38     -15.2882      2.00000
     39     -15.2480      2.00000
     40     -15.2341      2.00000
     41     -15.2156      2.00000
     42     -15.1924      2.00000
     43     -15.1780      2.00000
     44     -15.1658      2.00000
     45     -15.0707      2.00000
     46     -15.0235      2.00000
     47     -15.0058      2.00000
     48     -14.8232      2.00000
     49     -10.6122      2.00000
     50     -10.5242      2.00000
     51     -10.3084      2.00000
     52     -10.2557      2.00000
     53      -9.9901      2.00000
     54      -9.8470      2.00000
     55      -9.7446      2.00000
     56      -9.6742      2.00000
     57      -9.5772      2.00000
     58      -9.5651      2.00000
     59      -9.4730      2.00000
     60      -9.2784      2.00000
     61      -9.1942      2.00000
     62      -9.1150      2.00000
     63      -9.0676      2.00000
     64      -9.0505      2.00000
     65      -8.9056      2.00000
     66      -8.8340      2.00000
     67      -2.5121      2.00000
     68      -2.4398      2.00000
     69      -2.2914      2.00000
     70      -2.2338      2.00000
     71      -1.9718      2.00000
     72      -1.9527      2.00000
     73      -1.7851      2.00000
     74      -1.7444      2.00000
     75      -1.7339      2.00000
     76      -1.5463      2.00000
     77      -1.4391      2.00000
     78      -1.4093      2.00000
     79      -1.3677      2.00000
     80      -1.3212      2.00000
     81      -1.1618      2.00000
     82      -1.1272      2.00000
     83      -1.0478      2.00000
     84      -1.0052      2.00000
     85      -0.9473      2.00000
     86      -0.8687      2.00000
     87      -0.8220      2.00000
     88      -0.7372      2.00000
     89      -0.6697      2.00000
     90      -0.6255      2.00000
     91      -0.5518      2.00000
     92      -0.5222      2.00000
     93      -0.4195      2.00000
     94      -0.3861      2.00000
     95      -0.3440      2.00000
     96      -0.3010      2.00000
     97      -0.2699      2.00000
     98      -0.2380      2.00000
     99      -0.2106      2.00000
    100      -0.1822      2.00000
    101      -0.0663      2.00000
    102      -0.0023      2.00000
    103       0.0383      2.00000
    104       0.0796      2.00000
    105       0.1283      2.00000
    106       0.2045      2.00000
    107       0.2154      2.00000
    108       0.2246      2.00000
    109       0.2487      2.00000
    110       0.3053      2.00000
    111       0.3277      2.00000
    112       0.3509      2.00000
    113       0.4429      2.00000
    114       0.4892      2.00000
    115       0.5268      2.00000
    116       0.7305      2.00000
    117       0.7552      2.00000
    118       0.7638      2.00000
    119       1.1518      2.00000
    120       1.2303      2.00000
    121       2.1474      2.01525
    122       2.5064      1.36249
    123       2.5211      1.24491
    124       2.5508      0.99641
    125       2.5640      0.88496
    126       2.5997      0.59654
    127       2.6113      0.51025
    128       2.6127      0.50023
    129       2.6174      0.46684
    130       2.6222      0.43339
    131       2.6339      0.35714
    132       2.6413      0.31139
    133       2.6450      0.28979
    134       2.6513      0.25455
    135       2.6517      0.25247
    136       2.6542      0.23894
    137       2.6619      0.19976
    138       2.6639      0.18995
    139       2.6738      0.14471
    140       2.6763      0.13428
    141       2.6863      0.09505
    142       2.6908      0.07865
    143       2.6949      0.06505
    144       2.6986      0.05304
    145       2.6998      0.04943
    146       2.7097      0.02167
    147       2.7138      0.01150
    148       2.7163      0.00561
    149       2.7228     -0.00856
    150       2.7268     -0.01631
    151       2.7291     -0.02059
    152       2.7339     -0.02861

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6889      2.00000
      2     -32.6612      2.00000
      3     -32.6391      2.00000
      4     -32.6380      2.00000
      5     -32.6142      2.00000
      6     -32.5336      2.00000
      7     -32.5013      2.00000
      8     -32.4640      2.00000
      9     -32.2904      2.00000
     10     -32.2848      2.00000
     11     -32.2349      2.00000
     12     -32.1786      2.00000
     13     -16.1293      2.00000
     14     -16.0693      2.00000
     15     -15.9732      2.00000
     16     -15.9332      2.00000
     17     -15.8024      2.00000
     18     -15.7632      2.00000
     19     -15.7612      2.00000
     20     -15.7306      2.00000
     21     -15.6694      2.00000
     22     -15.6519      2.00000
     23     -15.6384      2.00000
     24     -15.6103      2.00000
     25     -15.5901      2.00000
     26     -15.5592      2.00000
     27     -15.5277      2.00000
     28     -15.5029      2.00000
     29     -15.4890      2.00000
     30     -15.4742      2.00000
     31     -15.4349      2.00000
     32     -15.4198      2.00000
     33     -15.4115      2.00000
     34     -15.3790      2.00000
     35     -15.3738      2.00000
     36     -15.3549      2.00000
     37     -15.3075      2.00000
     38     -15.2848      2.00000
     39     -15.2539      2.00000
     40     -15.2317      2.00000
     41     -15.2230      2.00000
     42     -15.2121      2.00000
     43     -15.1817      2.00000
     44     -15.1806      2.00000
     45     -15.0906      2.00000
     46     -15.0551      2.00000
     47     -15.0026      2.00000
     48     -14.8877      2.00000
     49     -10.5626      2.00000
     50     -10.5023      2.00000
     51     -10.2799      2.00000
     52     -10.2499      2.00000
     53      -9.9619      2.00000
     54      -9.8717      2.00000
     55      -9.7207      2.00000
     56      -9.6864      2.00000
     57      -9.5510      2.00000
     58      -9.5132      2.00000
     59      -9.4133      2.00000
     60      -9.3249      2.00000
     61      -9.2347      2.00000
     62      -9.1380      2.00000
     63      -9.0750      2.00000
     64      -9.0467      2.00000
     65      -8.9509      2.00000
     66      -8.8873      2.00000
     67      -2.5282      2.00000
     68      -2.4916      2.00000
     69      -2.2198      2.00000
     70      -2.2075      2.00000
     71      -2.0098      2.00000
     72      -1.9283      2.00000
     73      -1.8093      2.00000
     74      -1.7902      2.00000
     75      -1.7539      2.00000
     76      -1.5515      2.00000
     77      -1.4809      2.00000
     78      -1.4114      2.00000
     79      -1.3571      2.00000
     80      -1.2938      2.00000
     81      -1.2158      2.00000
     82      -1.1822      2.00000
     83      -1.1069      2.00000
     84      -0.9840      2.00000
     85      -0.9091      2.00000
     86      -0.8945      2.00000
     87      -0.7573      2.00000
     88      -0.7405      2.00000
     89      -0.7059      2.00000
     90      -0.6872      2.00000
     91      -0.6123      2.00000
     92      -0.5877      2.00000
     93      -0.4516      2.00000
     94      -0.4286      2.00000
     95      -0.3550      2.00000
     96      -0.3202      2.00000
     97      -0.2629      2.00000
     98      -0.2057      2.00000
     99      -0.1659      2.00000
    100      -0.1248      2.00000
    101      -0.0903      2.00000
    102      -0.0151      2.00000
    103       0.1019      2.00000
    104       0.1277      2.00000
    105       0.1499      2.00000
    106       0.1595      2.00000
    107       0.2155      2.00000
    108       0.2337      2.00000
    109       0.2646      2.00000
    110       0.2702      2.00000
    111       0.3420      2.00000
    112       0.3528      2.00000
    113       0.4859      2.00000
    114       0.5308      2.00000
    115       0.6736      2.00000
    116       0.7225      2.00000
    117       0.7541      2.00000
    118       0.8613      2.00000
    119       1.1207      2.00000
    120       1.2142      2.00000
    121       2.2778      2.06608
    122       2.4889      1.49416
    123       2.4979      1.42797
    124       2.5643      0.88281
    125       2.5729      0.81083
    126       2.5921      0.65507
    127       2.5987      0.60390
    128       2.6151      0.48310
    129       2.6178      0.46366
    130       2.6281      0.39390
    131       2.6309      0.37603
    132       2.6435      0.29881
    133       2.6461      0.28384
    134       2.6507      0.25805
    135       2.6559      0.23006
    136       2.6584      0.21740
    137       2.6619      0.19992
    138       2.6706      0.15885
    139       2.6724      0.15081
    140       2.6805      0.11710
    141       2.6825      0.10936
    142       2.6871      0.09198
    143       2.6928      0.07195
    144       2.6967      0.05923
    145       2.7036      0.03832
    146       2.7047      0.03515
    147       2.7065      0.03029
    148       2.7144      0.01000
    149       2.7174      0.00307
    150       2.7215     -0.00588
    151       2.7258     -0.01452
    152       2.7322     -0.02585

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6835      2.00000
      2     -32.6661      2.00000
      3     -32.6388      2.00000
      4     -32.6385      2.00000
      5     -32.6141      2.00000
      6     -32.5302      2.00000
      7     -32.5016      2.00000
      8     -32.4670      2.00000
      9     -32.2904      2.00000
     10     -32.2848      2.00000
     11     -32.2306      2.00000
     12     -32.1830      2.00000
     13     -16.0857      2.00000
     14     -16.0806      2.00000
     15     -15.9649      2.00000
     16     -15.9578      2.00000
     17     -15.7622      2.00000
     18     -15.7570      2.00000
     19     -15.7107      2.00000
     20     -15.6916      2.00000
     21     -15.6761      2.00000
     22     -15.6578      2.00000
     23     -15.6186      2.00000
     24     -15.6024      2.00000
     25     -15.5977      2.00000
     26     -15.5707      2.00000
     27     -15.5321      2.00000
     28     -15.5013      2.00000
     29     -15.4901      2.00000
     30     -15.4826      2.00000
     31     -15.4659      2.00000
     32     -15.4253      2.00000
     33     -15.4128      2.00000
     34     -15.3818      2.00000
     35     -15.3608      2.00000
     36     -15.3460      2.00000
     37     -15.3030      2.00000
     38     -15.2758      2.00000
     39     -15.2683      2.00000
     40     -15.2309      2.00000
     41     -15.2166      2.00000
     42     -15.2119      2.00000
     43     -15.1896      2.00000
     44     -15.1835      2.00000
     45     -15.1283      2.00000
     46     -15.1257      2.00000
     47     -14.9816      2.00000
     48     -14.9587      2.00000
     49     -10.5056      2.00000
     50     -10.4871      2.00000
     51     -10.2505      2.00000
     52     -10.2492      2.00000
     53      -9.9054      2.00000
     54      -9.8982      2.00000
     55      -9.7182      2.00000
     56      -9.6953      2.00000
     57      -9.4887      2.00000
     58      -9.4369      2.00000
     59      -9.3889      2.00000
     60      -9.3724      2.00000
     61      -9.2428      2.00000
     62      -9.2151      2.00000
     63      -9.0874      2.00000
     64      -9.0596      2.00000
     65      -8.9907      2.00000
     66      -8.9316      2.00000
     67      -2.5462      2.00000
     68      -2.5163      2.00000
     69      -2.1566      2.00000
     70      -2.1433      2.00000
     71      -2.0572      2.00000
     72      -2.0225      2.00000
     73      -1.8192      2.00000
     74      -1.8179      2.00000
     75      -1.6573      2.00000
     76      -1.6419      2.00000
     77      -1.4859      2.00000
     78      -1.4619      2.00000
     79      -1.3479      2.00000
     80      -1.3448      2.00000
     81      -1.2027      2.00000
     82      -1.1720      2.00000
     83      -1.0271      2.00000
     84      -0.9942      2.00000
     85      -0.9350      2.00000
     86      -0.9247      2.00000
     87      -0.8690      2.00000
     88      -0.8540      2.00000
     89      -0.7321      2.00000
     90      -0.7136      2.00000
     91      -0.5615      2.00000
     92      -0.5463      2.00000
     93      -0.4922      2.00000
     94      -0.4851      2.00000
     95      -0.3525      2.00000
     96      -0.3273      2.00000
     97      -0.2014      2.00000
     98      -0.1881      2.00000
     99      -0.1062      2.00000
    100      -0.1014      2.00000
    101      -0.0314      2.00000
    102      -0.0120      2.00000
    103       0.0086      2.00000
    104       0.0399      2.00000
    105       0.1040      2.00000
    106       0.1304      2.00000
    107       0.2366      2.00000
    108       0.2406      2.00000
    109       0.3537      2.00000
    110       0.3735      2.00000
    111       0.4171      2.00000
    112       0.4485      2.00000
    113       0.4927      2.00000
    114       0.5271      2.00000
    115       0.6926      2.00000
    116       0.7166      2.00000
    117       0.8296      2.00000
    118       0.8610      2.00000
    119       1.1285      2.00000
    120       1.1791      2.00000
    121       2.4303      1.84022
    122       2.4459      1.76449
    123       2.5255      1.20861
    124       2.5302      1.16971
    125       2.5739      0.80254
    126       2.5888      0.68138
    127       2.5940      0.64038
    128       2.5979      0.60981
    129       2.6186      0.45816
    130       2.6205      0.44519
    131       2.6299      0.38208
    132       2.6359      0.34460
    133       2.6490      0.26731
    134       2.6503      0.26028
    135       2.6547      0.23636
    136       2.6589      0.21483
    137       2.6714      0.15540
    138       2.6718      0.15355
    139       2.6778      0.12786
    140       2.6791      0.12278
    141       2.6875      0.09045
    142       2.6928      0.07187
    143       2.6937      0.06894
    144       2.6959      0.06155
    145       2.7024      0.04184
    146       2.7052      0.03362
    147       2.7085      0.02486
    148       2.7094      0.02249
    149       2.7126      0.01433
    150       2.7184      0.00086
    151       2.7237     -0.01034
    152       2.7270     -0.01677


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.374 -18.253   0.048  -0.125   0.044  -0.030   0.075  -0.027
-18.253   9.387  -0.023   0.060  -0.021   0.018  -0.046   0.016
  0.048  -0.023  13.400   0.001   0.002  -6.386  -0.001  -0.001
 -0.125   0.060   0.001  13.393   0.001  -0.001  -6.369  -0.003
  0.044  -0.021   0.002   0.001  13.390  -0.001  -0.003  -6.373
 -0.030   0.018  -6.386  -0.001  -0.001  14.258   0.002   0.003
  0.075  -0.046  -0.001  -6.369  -0.003   0.002  14.242   0.002
 -0.027   0.016  -0.001  -0.003  -6.373   0.003   0.002  14.243
  0.003   0.000   0.016  -0.002   0.014  -0.007   0.000  -0.007
  0.002  -0.000  -0.038   0.015  -0.002   0.017  -0.008   0.000
 -0.000   0.000  -0.009  -0.048  -0.009   0.005   0.020   0.004
  0.000  -0.000  -0.002   0.014  -0.040   0.000  -0.007   0.017
 -0.004   0.001  -0.016  -0.001   0.013   0.008   0.000  -0.005
 -0.005  -0.000  -0.031   0.003  -0.027   0.016  -0.001   0.015
 -0.003   0.000   0.072  -0.028   0.003  -0.036   0.016  -0.001
  0.002  -0.001   0.017   0.091   0.017  -0.010  -0.044  -0.008
 -0.001   0.000   0.003  -0.026   0.075  -0.001   0.014  -0.037
  0.009  -0.002   0.031   0.002  -0.024  -0.017  -0.001   0.012
  0.000  -0.000  -0.003   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.001   0.001   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.002   0.004   0.003   0.000  -0.001
  0.003  -0.001  -0.000  -0.008  -0.002   0.001  -0.000   0.001
  0.000   0.000   0.004   0.005  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.001  -0.002
  0.003  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.003   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.002   0.001   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.002   0.004   0.004   0.000  -0.001
  0.002  -0.001  -0.000  -0.008  -0.002   0.001   0.000   0.001
  0.000   0.000   0.004   0.005  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.001  -0.002
  0.003  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.985  -0.039   0.002  -0.008   0.003  -0.000  -0.006   0.001   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.039   0.584   0.005  -0.141   0.035  -0.001   0.025  -0.006  -0.020  -0.030  -0.064   0.057  -0.037  -0.004  -0.008  -0.010
  0.002   0.005   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.014  -0.078   0.012  -0.033   0.018  -0.001  -0.006   0.002
 -0.008  -0.141  -0.003   2.005   0.003   0.002   0.004  -0.002  -0.032   0.008  -0.085  -0.005  -0.001  -0.004  -0.001  -0.006
  0.003   0.035  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.004  -0.033  -0.034  -0.079   0.035  -0.001  -0.004  -0.002
 -0.000  -0.001  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.005   0.019  -0.004   0.012  -0.005  -0.001   0.003  -0.001
 -0.006   0.025   0.002   0.004  -0.002  -0.001   0.004   0.001   0.012  -0.005   0.020   0.004   0.001   0.002  -0.001   0.003
  0.001  -0.006   0.005  -0.002  -0.006  -0.001   0.001   0.006  -0.002   0.012   0.012   0.020  -0.009  -0.000   0.002   0.002
  0.008  -0.020   0.014  -0.032   0.004  -0.005   0.012  -0.002   0.353  -0.036   0.110   0.036   0.019   0.051  -0.006   0.019
  0.004  -0.030  -0.078   0.008  -0.033   0.019  -0.005   0.012  -0.036   0.337  -0.033   0.110   0.051  -0.006   0.050  -0.005
  0.012  -0.064   0.012  -0.085  -0.034  -0.004   0.020   0.012   0.110  -0.033   0.342   0.027   0.039   0.020  -0.005   0.047
 -0.005   0.057  -0.033  -0.005  -0.079   0.012   0.004   0.020   0.036   0.110   0.027   0.324   0.064   0.004   0.018   0.005
  0.001  -0.037   0.018  -0.001   0.035  -0.005   0.001  -0.009   0.019   0.051   0.039   0.064   0.474   0.004   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.006   0.020   0.004   0.004   0.008  -0.001   0.003
  0.001  -0.008  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.006   0.050  -0.005   0.018   0.010  -0.001   0.008  -0.001
  0.001  -0.010   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.005   0.047   0.005   0.005   0.003  -0.001   0.007
 -0.000   0.008  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.004   0.018   0.005   0.047   0.011   0.000   0.003   0.001
 -0.002  -0.006   0.004   0.000   0.003  -0.001  -0.000  -0.001   0.004   0.010   0.005   0.011   0.066   0.001   0.002   0.001
 -0.013   0.058  -0.023   0.026  -0.072   0.015  -0.014   0.009  -0.120   0.018  -0.153  -0.128  -0.274  -0.018   0.001  -0.022
  0.034  -0.412  -0.002  -0.013  -0.003   0.016  -0.032  -0.004  -0.312   0.088  -0.152  -0.013   0.052  -0.049   0.017  -0.023
 -0.006   0.176  -0.148  -0.029   0.077   0.022   0.013  -0.039   0.025  -0.357   0.034  -0.237  -0.244   0.005  -0.060   0.006
  0.000   0.089   0.024  -0.149  -0.023  -0.009   0.017   0.002   0.156  -0.023  -0.112  -0.039  -0.030   0.023  -0.006  -0.017
  0.021  -0.232   0.080   0.060  -0.127  -0.040  -0.013   0.013  -0.050  -0.248  -0.014  -0.377  -0.271  -0.006  -0.040  -0.002
  0.002   0.008   0.057   0.001   0.078  -0.027   0.002  -0.027   0.046  -0.234  -0.014  -0.215  -0.225   0.007  -0.039  -0.001
 -0.018   0.000   0.131   0.036  -0.000  -0.032  -0.019  -0.001  -0.157   0.184  -0.142   0.029   0.437  -0.027   0.032  -0.020
  0.013  -0.042   0.041  -0.030   0.083  -0.022   0.015  -0.012   0.173  -0.003   0.157   0.149   0.293   0.023   0.001   0.024
 -0.037   0.448   0.005   0.005  -0.005  -0.018   0.036   0.007   0.339  -0.111   0.176   0.016  -0.050   0.055  -0.020   0.026
  0.007  -0.186   0.176   0.036  -0.093  -0.031  -0.016   0.045   0.003   0.423  -0.064   0.275   0.252  -0.003   0.070  -0.009
 -0.001  -0.075  -0.025   0.164   0.030   0.009  -0.021  -0.004  -0.187   0.032   0.148   0.031   0.022  -0.028   0.007   0.022
 -0.023   0.263  -0.093  -0.065   0.143   0.044   0.013  -0.017   0.080   0.271  -0.032   0.440   0.302   0.009   0.044  -0.001
 -0.003   0.001  -0.066   0.002  -0.092   0.029  -0.003   0.032  -0.034   0.283   0.005   0.258   0.230  -0.006   0.046   0.001
  0.019   0.001  -0.149  -0.041  -0.003   0.037   0.020   0.002   0.206  -0.202   0.136  -0.012  -0.536   0.033  -0.035   0.021


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0447: real time      0.0448
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7643: real time      0.7648
    STRESS:  cpu time      1.0854: real time      1.0880
    FORCOR:  cpu time      0.0213: real time      0.0213
    FORHAR:  cpu time      0.0062: real time      0.0061
    MIXING:  cpu time      0.0020: real time      0.0020
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4783.87037  4446.85028-14362.92164    -8.55635    -0.56796   231.39188
  Hartree  9611.95813  9330.87448 -7281.62406    -7.31386    -1.25461   106.62580
  E(xc)   -1030.35326 -1031.07275 -1033.95648    -0.01633    -0.00834     0.77136
  Local  -19352.07850-18722.80743 16706.81911    16.03644     1.63865  -338.56239
  n-local  2082.01320  2085.51918  2094.51629    -0.05619     0.14181    -3.89734
  augment  -544.87711  -541.28358  -540.55798     0.04916     0.08723    -0.39332
  Kinetic  3926.53820  3901.83359  3900.19964     0.58522     0.25944     6.02380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.21832   -16.37559    -3.81447     0.72811     0.29622     1.95980
  in kB     -11.77228   -20.91248    -4.87128     0.92983     0.37829     2.50277
  external pressure =      -12.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.586E+02 -.904E+02 0.628E+03   0.564E+02 0.883E+02 -.622E+03   0.196E+01 0.266E+01 -.568E+01   0.585E-03 0.272E-02 0.236E-02
   -.104E+03 -.150E+03 -.604E+03   0.998E+02 0.150E+03 0.599E+03   0.453E+01 0.438E+00 0.497E+01   0.512E-03 0.298E-02 -.306E-02
   0.960E+02 -.969E+02 -.164E+02   -.932E+02 0.981E+02 0.138E+02   -.279E+01 -.111E+01 0.258E+01   -.691E-03 0.475E-02 -.123E-02
   -.550E+02 0.816E+02 0.620E+03   0.526E+02 -.798E+02 -.614E+03   0.209E+01 -.244E+01 -.548E+01   -.561E-03 -.273E-02 -.184E-02
   -.100E+03 0.135E+03 -.610E+03   0.957E+02 -.135E+03 0.605E+03   0.430E+01 -.232E-01 0.512E+01   -.395E-02 -.107E-01 -.928E-02
   0.971E+02 0.938E+02 -.138E+02   -.942E+02 -.952E+02 0.114E+02   -.303E+01 0.131E+01 0.206E+01   0.218E-02 -.392E-02 -.739E-02
   0.146E+02 -.167E+02 0.671E+03   -.138E+02 0.156E+02 -.664E+03   -.740E+00 0.689E+00 -.597E+01   0.138E-03 0.379E-02 -.118E-02
   0.320E+02 0.315E+02 -.555E+03   -.304E+02 -.316E+02 0.550E+03   -.197E+01 0.471E+00 0.521E+01   0.929E-04 0.669E-02 -.121E-02
   0.218E+02 0.233E+02 -.397E+02   -.221E+02 -.222E+02 0.369E+02   0.206E+00 -.123E+01 0.310E+01   0.580E-03 -.368E-02 -.311E-02
   0.220E+02 0.371E+02 0.664E+03   -.211E+02 -.358E+02 -.657E+03   -.990E+00 -.945E+00 -.571E+01   -.252E-03 -.673E-03 -.204E-02
   0.127E+02 -.185E+02 -.558E+03   -.118E+02 0.184E+02 0.552E+03   -.631E+00 -.154E+00 0.596E+01   -.143E-02 0.729E-02 -.354E-02
   0.978E+01 -.306E+02 -.589E+02   -.102E+02 0.297E+02 0.565E+02   0.544E+00 0.989E+00 0.235E+01   0.896E-03 -.322E-02 -.347E-02
   0.409E+01 -.514E+02 0.367E+03   -.347E+01 0.521E+02 -.366E+03   -.820E-01 -.102E+01 -.110E+01   0.173E-02 -.111E-02 0.138E-02
   0.137E+02 -.774E+02 -.350E+03   -.138E+02 0.769E+02 0.349E+03   0.101E+00 0.366E+00 0.172E+00   0.182E-02 -.257E-02 -.225E-02
   0.697E+01 -.451E+01 0.199E+02   -.716E+01 0.432E+01 -.198E+02   0.201E+00 0.687E-01 0.241E+00   -.175E-02 0.325E-02 -.219E-02
   0.170E+02 0.468E+02 0.362E+03   -.160E+02 -.476E+02 -.361E+03   -.738E+00 0.120E+01 -.886E+00   -.128E-02 0.242E-03 0.779E-03
   0.816E+01 0.717E+02 -.347E+03   -.833E+01 -.713E+02 0.347E+03   0.168E+00 0.557E-01 0.424E+00   -.322E-02 -.635E-02 -.386E-02
   0.389E+01 0.150E+02 0.209E+02   -.393E+01 -.147E+02 -.202E+02   0.878E-01 -.345E+00 -.897E+00   0.145E-02 0.414E-03 -.228E-02
   0.506E+02 0.374E+02 0.351E+03   -.516E+02 -.369E+02 -.351E+03   0.150E+01 0.709E-01 0.132E+00   0.130E-02 -.211E-02 0.751E-03
   0.907E+02 0.727E+02 -.368E+03   -.906E+02 -.735E+02 0.367E+03   0.280E+00 0.106E+01 0.419E+00   -.552E-02 -.107E-02 -.782E-03
   -.303E+02 0.348E+02 0.877E+01   0.307E+02 -.354E+02 -.880E+01   -.522E+00 0.745E+00 -.190E+00   -.141E-02 0.661E-03 -.954E-02
   0.523E+02 -.390E+02 0.354E+03   -.533E+02 0.385E+02 -.354E+03   0.149E+01 -.433E-01 -.151E+00   0.446E-03 -.368E-03 0.127E-02
   0.102E+03 -.740E+02 -.367E+03   -.102E+03 0.751E+02 0.366E+03   -.529E+00 -.153E+01 0.123E+00   0.375E-03 0.204E-02 -.186E-02
   -.251E+02 -.351E+02 0.203E+02   0.255E+02 0.356E+02 -.204E+02   -.406E+00 -.606E+00 -.101E+00   0.460E-04 0.544E-02 -.689E-03
   -.581E+02 -.514E+02 -.586E+02   0.578E+02 0.506E+02 0.587E+02   0.356E+00 0.824E+00 -.291E+00   -.129E-02 -.168E-03 -.111E-02
   -.219E+02 -.437E+02 0.308E+03   0.228E+02 0.445E+02 -.308E+03   -.157E+01 -.146E+01 -.133E+01   0.703E-03 0.312E-02 0.747E-03
   -.739E+02 -.729E+02 -.352E+03   0.730E+02 0.720E+02 0.352E+03   0.118E+01 0.857E+00 0.146E+00   0.511E-03 0.422E-02 0.160E-03
   -.499E+02 0.357E+02 -.590E+02   0.496E+02 -.351E+02 0.589E+02   0.236E+00 -.483E+00 0.137E+00   0.263E-02 -.380E-02 -.689E-02
   -.230E+02 0.481E+02 0.304E+03   0.238E+02 -.489E+02 -.304E+03   -.152E+01 0.142E+01 -.124E+01   -.122E-02 -.243E-02 -.118E-02
   -.591E+02 0.877E+02 -.346E+03   0.587E+02 -.864E+02 0.345E+03   0.352E+00 -.147E+01 0.212E+00   0.173E-02 0.297E-02 0.208E-02
 -----------------------------------------------------------------------------------------------
   -.404E+01 -.367E+00 -.427E+01   0.426E-13 0.568E-13 -.114E-12   0.405E+01 0.363E+00 0.434E+01   -.486E-02 0.566E-02 -.604E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.254276      0.613818      0.460713
      1.67434      4.34267      4.40902         0.038361     -0.022086      0.208508
      5.58660      3.25005      2.31516         0.026007      0.116962     -0.049904
      5.59290     10.85131      0.43811        -0.298124     -0.617277      0.556638
      5.35130     10.89689      4.45714        -0.019824      0.117439     -0.122363
      1.88297     12.08911      2.34173        -0.112231     -0.116805     -0.291438
      0.94817      0.63679      0.43811         0.000097     -0.463977      0.687894
      0.67547      0.54436      4.24653        -0.453101      0.345853     -0.037414
      6.42607      7.16840      2.23626        -0.050387     -0.182525      0.258271
      4.66562     14.69641      0.43811        -0.115794      0.291904      0.770747
      4.36061     14.81576      4.22993         0.196440     -0.282863      0.176132
      2.66333      8.17560      2.30927         0.163280      0.097821      0.008895
      1.06958      7.21918      0.43811         0.533249     -0.371990     -0.195485
      0.98041      6.95427      4.20090        -0.007106     -0.125095     -0.156957
      6.16916      0.49431      2.27661         0.004295     -0.127251      0.354173
      4.78703      8.11402      0.43811         0.268505      0.424275     -0.142925
      4.71978      8.25374      4.17332        -0.010079      0.450961      0.037871
      2.43639     14.87908      2.35074         0.049399     -0.052171     -0.197379
      2.71433     10.43072      0.43811         0.526753      0.536164      0.257477
      2.75550     11.57582      4.87872         0.378607      0.235196     -0.073838
      4.73152     12.57575      2.36894        -0.126149      0.224778     -0.226255
      6.43178      4.90248      0.43811         0.500807     -0.502699      0.131932
      6.56295      3.72634      4.87629         0.007920     -0.463014     -0.168697
      0.98924      2.72812      2.31718        -0.024229     -0.109908     -0.176564
      3.55475      5.27709      2.52059        -0.012835      0.010657     -0.153157
      3.75909      2.19525      0.43811        -0.719791     -0.634502     -0.912714
      2.80815      1.68048      5.38664         0.298309      0.011588     -0.134763
      7.29787     10.00556      2.49569        -0.101050      0.106971      0.059130
      0.04164     13.13795      0.43811        -0.689183      0.617698     -0.867888
     -0.83858     13.73010      5.30692         0.002130     -0.129921     -0.060638
 -----------------------------------------------------------------------------------
    total drift:                                0.003212      0.001699      0.002363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.23433649 eV

  energy  without entropy=     -189.73231631  energy(sigma->0) =     -190.06699643
 
 d Force = 0.8928937E-02[ 0.891E-02, 0.894E-02]  d Energy = 0.8803118E-02 0.126E-03
 d Force = 0.1171258E+02[ 0.117E+02, 0.117E+02]  d Ewald  = 0.1171262E+02-0.343E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0252: real time      0.0252


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -9.21832      0.72811      1.95980
      0.72811    -16.37559      0.29622
      1.95980      0.29622     -3.81447
  FORCES: max atom, RMS     0.571239    0.260361
  FORCE total and by dimension    1.426058    0.463014
  Stress total and by dimension   19.406315   16.375590
 Conjugate gradient step on ions:
 trial-energy change:   -0.008803  1 .order   -0.008929   -0.008943   -0.008915
  (g-gl).g = 0.875E-01      g.g   = 0.954E-01  gl.gl    = 0.140E-01
 g(Force)  = 0.954E-01   g(Stress)= 0.000E+00 ortho     = 0.290E-02
 gamma     =   6.27052
 trial     =   0.07875
 opt step  =   0.31499  (harmonic =  24.50548) maximal distance =0.07645500
 next E    =  -191.617051   (d E  =  -1.39152)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0055: real time      0.0162
    FEWALD:  cpu time      0.0007: real time      0.0007
    ORTHCH:  cpu time      0.1957: real time      0.1958
     LOOP+:  cpu time    131.1870: real time    131.9940


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0210
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8984: real time      1.9215
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9684: real time      1.9924

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.7329613E-01  (-0.1517816E+01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4744476 magnetization 

 Broyden mixing:
  rms(total) = 0.24217E+00    rms(broyden)= 0.24216E+00
  rms(prec ) = 0.24832E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.94104305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25290953
  PAW double counting   =     19535.90345094   -19204.31594245
  entropy T*S    EENTRO =        -0.50808410
  eigenvalues    EBANDS =     -2268.73542915
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.16104344 eV

  energy without entropy =     -189.65295934  energy(sigma->0) =     -189.99168207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7667: real time      2.8230
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8375: real time      2.9052

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.4263607E+00  (-0.2634015E+00)
 number of electron     252.0000008 magnetization 
 augmentation part      -28.1260279 magnetization 

 Broyden mixing:
  rms(total) = 0.14063E+01    rms(broyden)= 0.14062E+01
  rms(prec ) = 0.19950E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0566
  0.0566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11627.25037821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25049327
  PAW double counting   =     19550.90997351   -19219.32199377
  entropy T*S    EENTRO =        -0.49475541
  eigenvalues    EBANDS =     -2268.86383839
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.58740416 eV

  energy without entropy =     -190.09264875  energy(sigma->0) =     -190.42248569


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1368: real time      3.1419
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2060: real time      3.2230

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.5554931E-02  (-0.3125885E+00)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.2500638 magnetization 

 Broyden mixing:
  rms(total) = 0.14185E+01    rms(broyden)= 0.14182E+01
  rms(prec ) = 0.20116E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0935
  0.1660  0.0209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.89710734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25561239
  PAW double counting   =     19550.89647395   -19219.33280827
  entropy T*S    EENTRO =        -0.35772046
  eigenvalues    EBANDS =     -2269.32939433
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.58184922 eV

  energy without entropy =     -190.22412876  energy(sigma->0) =     -190.46260907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0299: real time      0.0303
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1388: real time      3.1404
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2202: real time      3.2222

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.2470667E-01  (-0.4435516E+00)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.2674149 magnetization 

 Broyden mixing:
  rms(total) = 0.14116E+01    rms(broyden)= 0.14112E+01
  rms(prec ) = 0.19408E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2080
  0.5695  0.0295  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.77599992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.26057560
  PAW double counting   =     19550.72617160   -19219.21526264
  entropy T*S    EENTRO =        -0.29379966
  eigenvalues    EBANDS =     -2269.49133571
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.60655590 eV

  energy without entropy =     -190.31275623  energy(sigma->0) =     -190.50862268


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.9857: real time      2.9875
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0435
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0555: real time      3.0690

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.3023649E+00  (-0.6249032E+00)
 number of electron     252.0000012 magnetization 
 augmentation part      -27.9237417 magnetization 

 Broyden mixing:
  rms(total) = 0.20791E+01    rms(broyden)= 0.20789E+01
  rms(prec ) = 0.28618E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1893
  0.6712  0.0323  0.0323  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11628.28031656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.28359873
  PAW double counting   =     19549.98791812   -19218.66085835
  entropy T*S    EENTRO =        -0.36363985
  eigenvalues    EBANDS =     -2268.05871775
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.90892083 eV

  energy without entropy =     -190.54528098  energy(sigma->0) =     -190.78770755


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0383: real time      0.0387
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8036: real time      2.8051
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8915: real time      2.8934

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.3227256E+00  (-0.3872340E+00)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.5702337 magnetization 

 Broyden mixing:
  rms(total) = 0.14716E+01    rms(broyden)= 0.14712E+01
  rms(prec ) = 0.19909E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1691
  0.7231  0.0393  0.0393  0.0219  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11628.66289195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.29934574
  PAW double counting   =     19549.95718130   -19218.73866751
  entropy T*S    EENTRO =        -0.27781797
  eigenvalues    EBANDS =     -2267.34643964
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.58619519 eV

  energy without entropy =     -190.30837722  energy(sigma->0) =     -190.49358920


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0320: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8737: real time      2.8749
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9555: real time      2.9571

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.3025283E+00  (-0.2249970E+00)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.6233827 magnetization 

 Broyden mixing:
  rms(total) = 0.35490E+00    rms(broyden)= 0.35427E+00
  rms(prec ) = 0.47955E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1613
  0.7276  0.1166  0.0403  0.0403  0.0215  0.0215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11628.70482326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.29982907
  PAW double counting   =     19549.58530811   -19218.38486856
  entropy T*S    EENTRO =        -0.46766677
  eigenvalues    EBANDS =     -2266.79454027
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.28366685 eV

  energy without entropy =     -189.81600008  energy(sigma->0) =     -190.12777793


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0316
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.7592: real time      2.7616
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8305: real time      2.8443

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.4466530E-01  (-0.8240347E-01)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.6954291 magnetization 

 Broyden mixing:
  rms(total) = 0.59695E+00    rms(broyden)= 0.59679E+00
  rms(prec ) = 0.79234E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1655
  0.6931  0.3038  0.0397  0.0397  0.0394  0.0214  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11628.32055580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.29299251
  PAW double counting   =     19548.41833552   -19217.17756487
  entropy T*S    EENTRO =        -0.42575694
  eigenvalues    EBANDS =     -2267.29887740
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.32833215 eV

  energy without entropy =     -189.90257521  energy(sigma->0) =     -190.18641317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8934: real time      2.8981
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9633: real time      2.9795

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.1343457E-01  (-0.7263247E-01)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.5127693 magnetization 

 Broyden mixing:
  rms(total) = 0.68748E+00    rms(broyden)= 0.68733E+00
  rms(prec ) = 0.91015E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1604
  0.6144  0.4706  0.0416  0.0416  0.0213  0.0213  0.0362  0.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.98535338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.27987733
  PAW double counting   =     19546.04964173   -19214.72340142
  entropy T*S    EENTRO =        -0.47202712
  eigenvalues    EBANDS =     -2268.67359873
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.34176673 eV

  energy without entropy =     -189.86973961  energy(sigma->0) =     -190.18442436


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0036: real time      3.0065
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0744: real time      3.0877

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.7311366E-01  (-0.3667894E-01)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.5301135 magnetization 

 Broyden mixing:
  rms(total) = 0.21825E+00    rms(broyden)= 0.21805E+00
  rms(prec ) = 0.28944E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1465
  0.5840  0.4915  0.0452  0.0452  0.0389  0.0389  0.0213  0.0213  0.0319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.44439850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.27115268
  PAW double counting   =     19544.49909270   -19213.11871980
  entropy T*S    EENTRO =        -0.49334298
  eigenvalues    EBANDS =     -2269.16553202
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26865307 eV

  energy without entropy =     -189.77531010  energy(sigma->0) =     -190.10420541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7663: real time      2.7686
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8362: real time      2.8502

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.9886626E-05  (-0.1032810E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5085538 magnetization 

 Broyden mixing:
  rms(total) = 0.22545E+00    rms(broyden)= 0.22538E+00
  rms(prec ) = 0.29565E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1934
  0.5899  0.5899  0.5196  0.0408  0.0408  0.0420  0.0420  0.0213  0.0213  0.0261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.47228888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.26866980
  PAW double counting   =     19544.20464330   -19212.81241817
  entropy T*S    EENTRO =        -0.50644809
  eigenvalues    EBANDS =     -2269.13389600
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26864319 eV

  energy without entropy =     -189.76219510  energy(sigma->0) =     -190.09982716


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0313: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9305: real time      2.9317
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0129: real time      3.0145

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.3681009E-02  (-0.1108701E-01)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.4645483 magnetization 

 Broyden mixing:
  rms(total) = 0.21566E+00    rms(broyden)= 0.21560E+00
  rms(prec ) = 0.28343E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1933
  0.6587  0.6587  0.5081  0.0688  0.0409  0.0409  0.0412  0.0412  0.0213  0.0213
  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.05496597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25891075
  PAW double counting   =     19541.64514765   -19210.18945848
  entropy T*S    EENTRO =        -0.50666559
  eigenvalues    EBANDS =     -2269.60838740
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.27232419 eV

  energy without entropy =     -189.76565860  energy(sigma->0) =     -190.10343566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0315
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9585: real time      2.9602
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0302: real time      3.0428

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.8082281E-02  (-0.7267310E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4628939 magnetization 

 Broyden mixing:
  rms(total) = 0.10315E+00    rms(broyden)= 0.10309E+00
  rms(prec ) = 0.13681E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2283
  0.7820  0.7820  0.4387  0.4387  0.0656  0.0408  0.0408  0.0417  0.0417  0.0213
  0.0213  0.0257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.03936137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25660583
  PAW double counting   =     19540.89405141   -19209.42576038
  entropy T*S    EENTRO =        -0.51228970
  eigenvalues    EBANDS =     -2269.62058255
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26424191 eV

  energy without entropy =     -189.75195222  energy(sigma->0) =     -190.09347868


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0294
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9668: real time      2.9692
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0366: real time      3.0480

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.3764345E-02  (-0.5079873E-02)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.4845890 magnetization 

 Broyden mixing:
  rms(total) = 0.17925E+00    rms(broyden)= 0.17922E+00
  rms(prec ) = 0.23410E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2327
  0.8783  0.8783  0.4641  0.4641  0.0656  0.0408  0.0408  0.0213  0.0213  0.0257
  0.0413  0.0413  0.0422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11625.99185396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25546181
  PAW double counting   =     19539.46511269   -19207.98530099
  entropy T*S    EENTRO =        -0.49558428
  eigenvalues    EBANDS =     -2269.69893637
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26800626 eV

  energy without entropy =     -189.77242198  energy(sigma->0) =     -190.10281150


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0308
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9794: real time      2.9813
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0498: real time      3.0625

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.5447218E-02  (-0.3892400E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4448456 magnetization 

 Broyden mixing:
  rms(total) = 0.84513E-01    rms(broyden)= 0.84456E-01
  rms(prec ) = 0.10987E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2471
  0.9493  0.9493  0.4439  0.4439  0.3293  0.0676  0.0408  0.0408  0.0213  0.0213
  0.0257  0.0419  0.0419  0.0424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11625.96413886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25318681
  PAW double counting   =     19538.43064641   -19206.93664343
  entropy T*S    EENTRO =        -0.51542443
  eigenvalues    EBANDS =     -2269.71328037
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26255904 eV

  energy without entropy =     -189.74713461  energy(sigma->0) =     -190.09075090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9571: real time      2.9701
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0444
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0282: real time      3.0526

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.2057347E-02  (-0.3150423E-02)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.4674819 magnetization 

 Broyden mixing:
  rms(total) = 0.11566E+00    rms(broyden)= 0.11563E+00
  rms(prec ) = 0.15020E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2915
  1.2131  1.2131  0.5540  0.5540  0.4466  0.0673  0.0408  0.0408  0.0213  0.0213
  0.0257  0.0491  0.0419  0.0419  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.01695595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25335935
  PAW double counting   =     19537.77505686   -19206.27754374
  entropy T*S    EENTRO =        -0.50353585
  eigenvalues    EBANDS =     -2269.67809189
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26461639 eV

  energy without entropy =     -189.76108054  energy(sigma->0) =     -190.09677110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0311: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9483: real time      2.9493
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0292: real time      3.0306

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.2443186E-02  (-0.2364494E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4537276 magnetization 

 Broyden mixing:
  rms(total) = 0.63458E-01    rms(broyden)= 0.63418E-01
  rms(prec ) = 0.79666E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2977
  1.2947  1.2947  0.5657  0.5657  0.4208  0.2289  0.0676  0.0408  0.0408  0.0213
  0.0213  0.0257  0.0506  0.0419  0.0419  0.0412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11625.97696463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25277754
  PAW double counting   =     19535.65985810   -19204.15596513
  entropy T*S    EENTRO =        -0.51100970
  eigenvalues    EBANDS =     -2269.71396422
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26217320 eV

  energy without entropy =     -189.75116350  energy(sigma->0) =     -190.09183663


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0307
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9892: real time      3.0022
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0597: real time      3.0832

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.9148336E-03  (-0.1926804E-02)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.4624883 magnetization 

 Broyden mixing:
  rms(total) = 0.80395E-01    rms(broyden)= 0.80367E-01
  rms(prec ) = 0.10162E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3523
  1.6144  1.6144  0.6583  0.6583  0.4987  0.4987  0.0674  0.0408  0.0408  0.0213
  0.0213  0.0257  0.0419  0.0419  0.0517  0.0517  0.0415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.00006111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25267203
  PAW double counting   =     19535.02689254   -19203.51762871
  entropy T*S    EENTRO =        -0.50626508
  eigenvalues    EBANDS =     -2269.70179255
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26308803 eV

  energy without entropy =     -189.75682295  energy(sigma->0) =     -190.09433301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0288
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.6981: real time      2.7055
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0438: real time      0.0439
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7679: real time      2.7843

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.1016876E-02  (-0.1134658E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4526886 magnetization 

 Broyden mixing:
  rms(total) = 0.59150E-01    rms(broyden)= 0.59120E-01
  rms(prec ) = 0.75636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4045
  1.9217  1.9217  0.7353  0.7353  0.5316  0.5316  0.4570  0.0673  0.0213  0.0213
  0.0257  0.0408  0.0408  0.0534  0.0514  0.0419  0.0419  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11625.90530758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25124709
  PAW double counting   =     19532.19399172   -19200.67121747
  entropy T*S    EENTRO =        -0.51118854
  eigenvalues    EBANDS =     -2269.80269122
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26207116 eV

  energy without entropy =     -189.75088262  energy(sigma->0) =     -190.09167498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9284: real time      2.9316
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0457: real time      0.0457
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0010: real time      3.0155

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.4351796E-03  (-0.1011181E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4566823 magnetization 

 Broyden mixing:
  rms(total) = 0.69999E-01    rms(broyden)= 0.69975E-01
  rms(prec ) = 0.92082E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4327
  2.1335  2.1335  0.8464  0.8464  0.5818  0.5818  0.4858  0.1642  0.0673  0.0213
  0.0213  0.0257  0.0408  0.0408  0.0536  0.0514  0.0419  0.0419  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11625.89845360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25136070
  PAW double counting   =     19529.43640253   -19197.90212136
  entropy T*S    EENTRO =        -0.50834257
  eigenvalues    EBANDS =     -2269.82444688
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26250634 eV

  energy without entropy =     -189.75416377  energy(sigma->0) =     -190.09305881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7644: real time      2.7715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8356: real time      2.8535

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.7064062E-03  (-0.8765558E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4630799 magnetization 

 Broyden mixing:
  rms(total) = 0.40296E-01    rms(broyden)= 0.40258E-01
  rms(prec ) = 0.51791E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4860
  3.1635  1.7410  0.9463  0.9463  0.6340  0.6340  0.5235  0.5235  0.1604  0.0673
  0.0408  0.0408  0.0213  0.0213  0.0257  0.0419  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11625.95008367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25196436
  PAW double counting   =     19527.38062718   -19195.84328198
  entropy T*S    EENTRO =        -0.50818826
  eigenvalues    EBANDS =     -2269.77593241
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26179993 eV

  energy without entropy =     -189.75361167  energy(sigma->0) =     -190.09240384


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0309: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5107: real time      2.5587
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.5927: real time      2.6412

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.3538028E-04  (-0.6356420E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4714385 magnetization 

 Broyden mixing:
  rms(total) = 0.30212E-01    rms(broyden)= 0.30167E-01
  rms(prec ) = 0.37996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5241
  3.8110  1.4787  1.0587  1.0587  0.6984  0.6984  0.5535  0.5535  0.4945  0.1540
  0.0673  0.0213  0.0213  0.0408  0.0408  0.0257  0.0419  0.0419  0.0536  0.0515
  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.01538546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25340939
  PAW double counting   =     19524.53690563   -19192.99479112
  entropy T*S    EENTRO =        -0.50497641
  eigenvalues    EBANDS =     -2269.72002142
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26176455 eV

  energy without entropy =     -189.75678814  energy(sigma->0) =     -190.09343908


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0310
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.2571: real time      2.2618
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3274: real time      2.3429

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.9993509E-04  (-0.5567009E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4710393 magnetization 

 Broyden mixing:
  rms(total) = 0.27987E-01    rms(broyden)= 0.27943E-01
  rms(prec ) = 0.36129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5644
  4.1054  1.4267  1.2667  1.2667  0.7808  0.7808  0.5943  0.5943  0.5007  0.5007
  0.1535  0.0673  0.0213  0.0213  0.0408  0.0408  0.0257  0.0536  0.0515  0.0419
  0.0419  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.05668931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25461958
  PAW double counting   =     19523.39317525   -19191.85641178
  entropy T*S    EENTRO =        -0.50696872
  eigenvalues    EBANDS =     -2269.67248447
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26166461 eV

  energy without entropy =     -189.75469589  energy(sigma->0) =     -190.09267504


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.3160: real time      2.3173
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.3881: real time      2.4006

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.4881743E-04  (-0.5251317E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4783373 magnetization 

 Broyden mixing:
  rms(total) = 0.20415E-01    rms(broyden)= 0.20353E-01
  rms(prec ) = 0.24133E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5976
  4.2797  1.5816  1.5816  1.2191  0.8387  0.8387  0.6449  0.6449  0.5510  0.5510
  0.4135  0.1532  0.0673  0.0408  0.0408  0.0213  0.0213  0.0257  0.0419  0.0419
  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10838497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25623186
  PAW double counting   =     19522.37095987   -19190.84098283
  entropy T*S    EENTRO =        -0.50460899
  eigenvalues    EBANDS =     -2269.61792557
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26161580 eV

  energy without entropy =     -189.75700681  energy(sigma->0) =     -190.09341280


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.1312: real time      2.1332
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2021: real time      2.2154

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.9264964E-04  (-0.4900631E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4752152 magnetization 

 Broyden mixing:
  rms(total) = 0.20896E-01    rms(broyden)= 0.20836E-01
  rms(prec ) = 0.26103E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  4.2749  1.7492  1.7492  1.2328  0.8895  0.8895  0.6859  0.6859  0.5769  0.5769
  0.5083  0.3544  0.1532  0.0673  0.0213  0.0213  0.0408  0.0408  0.0257  0.0419
  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.11696010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25655487
  PAW double counting   =     19522.03216868   -19190.50921688
  entropy T*S    EENTRO =        -0.50746170
  eigenvalues    EBANDS =     -2269.59970285
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26152315 eV

  energy without entropy =     -189.75406145  energy(sigma->0) =     -190.09236925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1583: real time      2.1601
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2297: real time      2.2426

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.5435239E-05  (-0.4819721E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4805841 magnetization 

 Broyden mixing:
  rms(total) = 0.15956E-01    rms(broyden)= 0.15877E-01
  rms(prec ) = 0.17918E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  4.2372  2.1467  2.1467  1.2777  0.9779  0.9779  0.7510  0.7510  0.6112  0.6112
  0.5429  0.5429  0.3034  0.1532  0.0673  0.0213  0.0213  0.0408  0.0408  0.0257
  0.0419  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.12363612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25661966
  PAW double counting   =     19521.94727129   -19190.42615464
  entropy T*S    EENTRO =        -0.50447556
  eigenvalues    EBANDS =     -2269.59424806
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26152858 eV

  energy without entropy =     -189.75705302  energy(sigma->0) =     -190.09337006


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0284
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.1307: real time      2.1330
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.2028: real time      2.2135

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.9234160E-04  (-0.4478808E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4784173 magnetization 

 Broyden mixing:
  rms(total) = 0.13483E-01    rms(broyden)= 0.13404E-01
  rms(prec ) = 0.15695E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6907
  4.2452  2.5455  2.5455  1.2335  1.0282  1.0282  0.7879  0.7879  0.6391  0.6391
  0.5601  0.5601  0.4786  0.2790  0.1532  0.0673  0.0408  0.0408  0.0213  0.0213
  0.0257  0.0419  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.11857148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25636141
  PAW double counting   =     19521.86817022   -19190.35206292
  entropy T*S    EENTRO =        -0.50646367
  eigenvalues    EBANDS =     -2269.59196463
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26143624 eV

  energy without entropy =     -189.75497257  energy(sigma->0) =     -190.09261502


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0891: real time      2.0912
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1602: real time      2.1732

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.2691839E-05  (-0.4259676E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4814772 magnetization 

 Broyden mixing:
  rms(total) = 0.13997E-01    rms(broyden)= 0.13921E-01
  rms(prec ) = 0.15137E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7338
  4.4043  2.8990  2.8990  1.1716  1.0857  1.0857  0.8714  0.8714  0.7099  0.7099
  0.6233  0.6233  0.5091  0.4770  0.2704  0.1532  0.0673  0.0213  0.0213  0.0408
  0.0408  0.0257  0.0419  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.11296911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25609390
  PAW double counting   =     19521.85857016   -19190.34351627
  entropy T*S    EENTRO =        -0.50441599
  eigenvalues    EBANDS =     -2269.59829107
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26143355 eV

  energy without entropy =     -189.75701756  energy(sigma->0) =     -190.09329489


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0305: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0834: real time      2.0843
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1652: real time      2.1666

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.8227902E-04  (-0.3960799E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4797206 magnetization 

 Broyden mixing:
  rms(total) = 0.12224E-01    rms(broyden)= 0.12140E-01
  rms(prec ) = 0.14072E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7616
  4.1719  4.1719  2.4554  1.2480  1.1593  1.1593  0.8999  0.8999  0.7330  0.7330
  0.6225  0.6225  0.6312  0.5310  0.4195  0.2651  0.1532  0.0673  0.0408  0.0408
  0.0213  0.0213  0.0257  0.0419  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.11378367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25614816
  PAW double counting   =     19521.82866289   -19190.31952741
  entropy T*S    EENTRO =        -0.50652716
  eigenvalues    EBANDS =     -2269.58941892
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26135127 eV

  energy without entropy =     -189.75482411  energy(sigma->0) =     -190.09250888


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0393: real time      2.0409
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1096: real time      2.1226

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.9857104E-07  (-0.3802685E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4832141 magnetization 

 Broyden mixing:
  rms(total) = 0.13049E-01    rms(broyden)= 0.12974E-01
  rms(prec ) = 0.13995E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  4.6350  4.6350  2.0169  1.5777  1.1976  1.1976  0.9021  0.9021  0.7482  0.7482
  0.6527  0.6527  0.6301  0.6301  0.5293  0.4039  0.2632  0.1532  0.0673  0.0408
  0.0408  0.0213  0.0213  0.0257  0.0419  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.11161150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25607084
  PAW double counting   =     19521.86758951   -19190.35917177
  entropy T*S    EENTRO =        -0.50428655
  eigenvalues    EBANDS =     -2269.59303653
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26135117 eV

  energy without entropy =     -189.75706462  energy(sigma->0) =     -190.09325565


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0325
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.0364: real time      2.0380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1084: real time      2.1217

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.7194471E-04  (-0.3533039E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4808737 magnetization 

 Broyden mixing:
  rms(total) = 0.10237E-01    rms(broyden)= 0.10149E-01
  rms(prec ) = 0.11260E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8244
  4.9294  4.9294  1.9171  1.9171  1.2954  1.2954  0.9281  0.9281  0.7533  0.7533
  0.7704  0.7704  0.6531  0.6531  0.5142  0.5142  0.3503  0.2608  0.1532  0.0673
  0.0408  0.0408  0.0213  0.0213  0.0257  0.0419  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10999579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25605436
  PAW double counting   =     19521.88908594   -19190.38313319
  entropy T*S    EENTRO =        -0.50627981
  eigenvalues    EBANDS =     -2269.59010558
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26127923 eV

  energy without entropy =     -189.75499942  energy(sigma->0) =     -190.09251929


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0291
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0212: real time      2.0541
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0923: real time      2.1345

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.2889476E-05  (-0.3401374E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4831368 magnetization 

 Broyden mixing:
  rms(total) = 0.12503E-01    rms(broyden)= 0.12434E-01
  rms(prec ) = 0.13499E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8528
  5.0212  5.0212  2.1949  2.1949  1.2902  1.2902  0.9621  0.9621  0.8714  0.8714
  0.7581  0.7581  0.7628  0.6418  0.6418  0.5180  0.4857  0.3310  0.2597  0.1532
  0.0673  0.0408  0.0408  0.0213  0.0213  0.0257  0.0419  0.0419  0.0536  0.0515
  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10794596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25592966
  PAW double counting   =     19521.90144536   -19190.39386216
  entropy T*S    EENTRO =        -0.50438751
  eigenvalues    EBANDS =     -2269.59555057
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26127634 eV

  energy without entropy =     -189.75688882  energy(sigma->0) =     -190.09314717


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0722: real time      2.0730
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1432: real time      2.1543

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.6401422E-04  (-0.3153443E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4807376 magnetization 

 Broyden mixing:
  rms(total) = 0.94423E-02    rms(broyden)= 0.93549E-02
  rms(prec ) = 0.10302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8617
  5.0278  5.0278  2.3919  2.3919  1.2653  1.2653  1.0120  1.0120  0.9579  0.9579
  0.7564  0.7564  0.7600  0.6448  0.6448  0.5885  0.5314  0.4253  0.2996  0.2578
  0.1532  0.0673  0.0213  0.0213  0.0408  0.0408  0.0257  0.0419  0.0419  0.0536
  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10894468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25597710
  PAW double counting   =     19521.90324967   -19190.39722886
  entropy T*S    EENTRO =        -0.50629229
  eigenvalues    EBANDS =     -2269.59106811
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26121232 eV

  energy without entropy =     -189.75492004  energy(sigma->0) =     -190.09244823


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0334
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9992: real time      2.0002
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0722: real time      2.0855

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.3903966E-05  (-0.3030806E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4830179 magnetization 

 Broyden mixing:
  rms(total) = 0.11901E-01    rms(broyden)= 0.11835E-01
  rms(prec ) = 0.12865E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8972
  5.1954  5.1954  2.9837  2.3696  1.3059  1.3059  1.1525  1.1525  0.9414  0.9414
  0.7547  0.7547  0.7830  0.7830  0.6495  0.6495  0.5772  0.5321  0.4238  0.2987
  0.2577  0.1532  0.0673  0.0213  0.0213  0.0408  0.0408  0.0257  0.0419  0.0419
  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10904852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25594743
  PAW double counting   =     19521.90152246   -19190.39403782
  entropy T*S    EENTRO =        -0.50447160
  eigenvalues    EBANDS =     -2269.59421521
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26120842 eV

  energy without entropy =     -189.75673682  energy(sigma->0) =     -190.09305122


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0319
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.9830: real time      1.9844
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0550: real time      2.0680

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.5621101E-04  (-0.2816588E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4807769 magnetization 

 Broyden mixing:
  rms(total) = 0.87610E-02    rms(broyden)= 0.86764E-02
  rms(prec ) = 0.94754E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9353
  5.6413  5.3744  2.8850  2.8850  1.3207  1.3207  1.2983  1.2983  0.9376  0.9376
  0.8940  0.8940  0.7518  0.7518  0.7612  0.6439  0.6439  0.5139  0.5139  0.3860
  0.2885  0.2569  0.1532  0.0673  0.0213  0.0213  0.0408  0.0408  0.0257  0.0419
  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10970543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25601844
  PAW double counting   =     19521.90342674   -19190.39745048
  entropy T*S    EENTRO =        -0.50626860
  eigenvalues    EBANDS =     -2269.59026773
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26115221 eV

  energy without entropy =     -189.75488361  energy(sigma->0) =     -190.09239601


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0303: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9766: real time      1.9774
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0587: real time      2.0599

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.4745845E-05  (-0.2706581E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4829654 magnetization 

 Broyden mixing:
  rms(total) = 0.11338E-01    rms(broyden)= 0.11276E-01
  rms(prec ) = 0.12296E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9491
  6.2302  5.1972  2.9970  2.9970  1.4057  1.4057  1.2992  1.2992  0.9401  0.9401
  0.8868  0.8868  0.7558  0.7558  0.8093  0.6441  0.6441  0.6264  0.5245  0.4703
  0.3619  0.2835  0.2565  0.1532  0.0673  0.0213  0.0213  0.0408  0.0408  0.0257
  0.0419  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10970596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25600569
  PAW double counting   =     19521.90110378   -19190.39385529
  entropy T*S    EENTRO =        -0.50454495
  eigenvalues    EBANDS =     -2269.59324557
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26114746 eV

  energy without entropy =     -189.75660251  energy(sigma->0) =     -190.09296581


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0295
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9999: real time      2.0008
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0718: real time      2.0822

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.4920985E-04  (-0.2517854E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4807900 magnetization 

 Broyden mixing:
  rms(total) = 0.82065E-02    rms(broyden)= 0.81255E-02
  rms(prec ) = 0.88270E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9504
  6.2764  5.2661  3.3492  2.7697  1.5050  1.3249  1.3249  1.1895  0.9343  0.9343
  0.9717  0.9717  0.7591  0.7591  0.7128  0.7128  0.7059  0.6355  0.6355  0.5230
  0.4659  0.3502  0.2805  0.2562  0.1532  0.0673  0.0408  0.0408  0.0213  0.0213
  0.0257  0.0419  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10989421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25606287
  PAW double counting   =     19521.90327171   -19190.39744610
  entropy T*S    EENTRO =        -0.50624720
  eigenvalues    EBANDS =     -2269.58994016
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26109825 eV

  energy without entropy =     -189.75485105  energy(sigma->0) =     -190.09234919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0319: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9620: real time      1.9629
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0444: real time      2.0462

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.5180878E-05  (-0.2418914E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4828895 magnetization 

 Broyden mixing:
  rms(total) = 0.10775E-01    rms(broyden)= 0.10716E-01
  rms(prec ) = 0.11713E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9681
  6.6718  5.1246  3.4409  2.7611  1.6062  1.3555  1.3555  1.1664  1.0864  1.0864
  0.9545  0.9545  0.8870  0.8870  0.7547  0.7547  0.7372  0.6435  0.6435  0.5249
  0.5249  0.4286  0.3345  0.2780  0.2560  0.1532  0.0673  0.0408  0.0408  0.0213
  0.0213  0.0257  0.0419  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.11023863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25605664
  PAW double counting   =     19521.90033181   -19190.39336891
  entropy T*S    EENTRO =        -0.50462105
  eigenvalues    EBANDS =     -2269.59234777
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26109307 eV

  energy without entropy =     -189.75647202  energy(sigma->0) =     -190.09288605


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9524: real time      1.9531
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0238: real time      2.0361

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4312258E-04  (-0.2252582E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4808099 magnetization 

 Broyden mixing:
  rms(total) = 0.77272E-02    rms(broyden)= 0.76498E-02
  rms(prec ) = 0.82788E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0006
  6.8948  5.4349  3.1676  3.1676  1.5574  1.5574  1.5302  1.5302  1.2176  1.2176
  0.9491  0.9491  0.8570  0.8570  0.7551  0.7551  0.6997  0.6997  0.6439  0.6439
  0.5259  0.5259  0.4228  0.3297  0.2771  0.2559  0.1532  0.0673  0.0408  0.0408
  0.0213  0.0213  0.0257  0.0419  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.11015929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25610222
  PAW double counting   =     19521.90205121   -19190.39641793
  entropy T*S    EENTRO =        -0.50622813
  eigenvalues    EBANDS =     -2269.58949287
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26104995 eV

  energy without entropy =     -189.75482182  energy(sigma->0) =     -190.09230724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9953: real time      1.9964
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0674: real time      2.0793

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.5497965E-05  (-0.2162489E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4828049 magnetization 

 Broyden mixing:
  rms(total) = 0.10219E-01    rms(broyden)= 0.10163E-01
  rms(prec ) = 0.11125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0352
  7.3368  5.5809  3.4477  3.4477  1.6095  1.6095  1.6344  1.6344  1.2246  1.2246
  0.9506  0.9506  0.8782  0.8782  0.7738  0.7738  0.7640  0.7640  0.7109  0.6420
  0.6420  0.5132  0.5132  0.4095  0.3256  0.2766  0.2559  0.1532  0.0673  0.0213
  0.0213  0.0408  0.0408  0.0257  0.0419  0.0419  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.11044735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25609350
  PAW double counting   =     19521.89998066   -19190.39328180
  entropy T*S    EENTRO =        -0.50469508
  eigenvalues    EBANDS =     -2269.59178923
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26104445 eV

  energy without entropy =     -189.75634937  energy(sigma->0) =     -190.09281276


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0329
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9717: real time      1.9726
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0439: real time      2.0567

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.3771563E-04  (-0.2016511E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4808237 magnetization 

 Broyden mixing:
  rms(total) = 0.73056E-02    rms(broyden)= 0.72320E-02
  rms(prec ) = 0.78073E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0328
  7.6621  5.5549  3.5334  3.5334  1.7080  1.7080  1.6019  1.6019  1.2182  1.2182
  0.9530  0.9530  0.8603  0.8603  0.8306  0.8306  0.7571  0.7571  0.7085  0.6427
  0.6427  0.5179  0.5179  0.4200  0.3323  0.1532  0.0673  0.0213  0.0213  0.0408
  0.0408  0.0257  0.0419  0.0419  0.0536  0.0515  0.0414  0.2789  0.2536  0.2571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.11014740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25612982
  PAW double counting   =     19521.90179184   -19190.39632737
  entropy T*S    EENTRO =        -0.50621257
  eigenvalues    EBANDS =     -2269.58933590
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26100674 eV

  energy without entropy =     -189.75479417  energy(sigma->0) =     -190.09226921


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0320
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.0032: real time      2.0260
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0448
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0758: real time      2.1104

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.5632872E-05  (-0.1935094E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4827077 magnetization 

 Broyden mixing:
  rms(total) = 0.96823E-02    rms(broyden)= 0.96295E-02
  rms(prec ) = 0.10555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0623
  7.6759  5.9467  3.9164  3.9164  1.7773  1.7773  1.6380  1.6380  1.2204  1.2204
  0.9414  0.9414  0.9279  0.9279  0.8455  0.8455  0.7576  0.7576  0.7011  0.6415
  0.6415  0.5178  0.5178  0.5174  0.4960  0.3956  0.3208  0.2761  0.2559  0.1532
  0.0673  0.0408  0.0408  0.0213  0.0213  0.0257  0.0419  0.0419  0.0536  0.0515
  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.11024112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25611724
  PAW double counting   =     19521.90055323   -19190.39407599
  entropy T*S    EENTRO =        -0.50476539
  eigenvalues    EBANDS =     -2269.59168392
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26100110 eV

  energy without entropy =     -189.75623571  energy(sigma->0) =     -190.09274597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0306
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.9446: real time      1.9456
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0165: real time      2.0277

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.3299306E-04  (-0.1806389E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4808314 magnetization 

 Broyden mixing:
  rms(total) = 0.69259E-02    rms(broyden)= 0.68561E-02
  rms(prec ) = 0.73881E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0898
  8.0558  6.3189  4.1111  4.1111  1.8514  1.8514  1.6905  1.6905  1.2361  1.2361
  0.9483  0.9483  0.8634  0.8634  0.8403  0.8403  0.7463  0.7463  0.7568  0.7568
  0.7076  0.6432  0.6432  0.5281  0.5281  0.4442  0.3678  0.3155  0.2758  0.2559
  0.1532  0.0673  0.0408  0.0408  0.0213  0.0213  0.0257  0.0419  0.0419  0.0536
  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10991471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25615010
  PAW double counting   =     19521.90193763   -19190.39661414
  entropy T*S    EENTRO =        -0.50619795
  eigenvalues    EBANDS =     -2269.58942388
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26096811 eV

  energy without entropy =     -189.75477016  energy(sigma->0) =     -190.09223546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0044
     EDDAV:  cpu time      1.9528: real time      1.9536
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0247: real time      2.0361

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.5654932E-05  (-0.1733093E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4826123 magnetization 

 Broyden mixing:
  rms(total) = 0.91672E-02    rms(broyden)= 0.91171E-02
  rms(prec ) = 0.10004E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1015
  8.4328  6.2576  4.2600  4.2600  1.8887  1.8887  1.7100  1.7100  1.2573  1.2573
  1.0000  1.0000  0.9502  0.9502  0.8450  0.8450  0.8147  0.8147  0.7575  0.7575
  0.7015  0.6428  0.6428  0.5179  0.5179  0.4281  0.4281  0.3782  0.3163  0.2758
  0.2559  0.1532  0.0673  0.0408  0.0408  0.0213  0.0213  0.0257  0.0419  0.0419
  0.0536  0.0515  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10994195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25613659
  PAW double counting   =     19521.90122111   -19190.39493562
  entropy T*S    EENTRO =        -0.50483078
  eigenvalues    EBANDS =     -2269.59170664
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26096246 eV

  energy without entropy =     -189.75613168  energy(sigma->0) =     -190.09268553


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0303
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.9434: real time      1.9445
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0444
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0159: real time      2.0271

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2886669E-04  (-0.1619749E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4808341 magnetization 

 Broyden mixing:
  rms(total) = 0.65808E-02    rms(broyden)= 0.65147E-02
  rms(prec ) = 0.70103E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1145
  8.1568  7.0649  4.3712  4.3712  2.0979  2.0979  1.6427  1.6427  1.2455  1.2455
  1.0958  1.0958  0.9480  0.9480  0.8263  0.8263  0.7982  0.7982  0.7555  0.7555
  0.6993  0.6432  0.6432  0.5261  0.5261  0.4828  0.4828  0.4391  0.3635  0.1532
  0.0673  0.0213  0.0213  0.0408  0.0408  0.0257  0.0419  0.0419  0.0414  0.0536
  0.0515  0.3147  0.2559  0.2758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10962911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25616748
  PAW double counting   =     19521.90233648   -19190.39713999
  entropy T*S    EENTRO =        -0.50618423
  eigenvalues    EBANDS =     -2269.58957905
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26093359 eV

  energy without entropy =     -189.75474936  energy(sigma->0) =     -190.09220551


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0282
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9682: real time      1.9766
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0410: real time      2.0577

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.5622351E-05  (-0.1553416E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4825212 magnetization 

 Broyden mixing:
  rms(total) = 0.86741E-02    rms(broyden)= 0.86265E-02
  rms(prec ) = 0.94756E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1572
  9.6918  5.1310  5.1310  4.9409  2.0517  2.0517  1.2844  1.2844  1.1596  1.1596
  1.1492  1.1492  0.7705  0.7705  0.8198  0.8198  0.7101  0.7101  0.6160  0.6160
  0.6915  0.6915  0.6206  0.2971  0.2971  0.4853  0.4158  0.2362  0.0175  0.0175
  0.0564  0.0564  0.0683  0.0683  0.0257  0.0402  0.0402  0.0453  0.0453  0.0536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10964983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25615446
  PAW double counting   =     19521.90246124   -19190.39635260
  entropy T*S    EENTRO =        -0.50489182
  eigenvalues    EBANDS =     -2269.59174425
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26092797 eV

  energy without entropy =     -189.75603614  energy(sigma->0) =     -190.09263069


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0298
    SETDIJ:  cpu time      0.0043: real time      0.0046
     EDDAV:  cpu time      1.8818: real time      1.9073
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0435
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9524: real time      1.9881

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2530414E-04  (-0.1453116E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4808464 magnetization 

 Broyden mixing:
  rms(total) = 0.62832E-02    rms(broyden)= 0.62209E-02
  rms(prec ) = 0.66973E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1391
  9.8668  5.2032  5.2032  4.8880  2.0412  2.0412  1.2172  1.2172  1.1882  1.1882
  1.1612  1.1612  0.8157  0.8157  0.8139  0.8139  0.7040  0.7040  0.6148  0.6148
  0.6811  0.6811  0.6222  0.2692  0.2692  0.4149  0.4149  0.2660  0.2660  0.0958
  0.0241  0.0241  0.0740  0.0243  0.0349  0.0349  0.0443  0.0443  0.0539  0.0457
  0.0457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10943834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25618654
  PAW double counting   =     19521.89991431   -19190.39484193
  entropy T*S    EENTRO =        -0.50617020
  eigenvalues    EBANDS =     -2269.58964788
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26090266 eV

  energy without entropy =     -189.75473246  energy(sigma->0) =     -190.09217926


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0304
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.8566: real time      1.8606
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9284: real time      1.9428

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5618309E-05  (-0.1392344E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4824500 magnetization 

 Broyden mixing:
  rms(total) = 0.81898E-02    rms(broyden)= 0.81444E-02
  rms(prec ) = 0.89481E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1556
 10.1662  5.5129  5.5129  4.8450  2.0981  2.0981  1.2794  1.2794  1.1788  1.1788
  1.1164  1.1164  0.8242  0.8242  0.8164  0.8164  0.7239  0.7239  0.6818  0.6818
  0.6132  0.6132  0.2881  0.2881  0.4875  0.4875  0.5987  0.4888  0.4167  0.2431
  0.0211  0.0211  0.0772  0.0772  0.0248  0.0430  0.0430  0.0412  0.0412  0.0456
  0.0456  0.0538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10942068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25617218
  PAW double counting   =     19521.89948772   -19190.39355839
  entropy T*S    EENTRO =        -0.50494860
  eigenvalues    EBANDS =     -2269.59172412
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26089704 eV

  energy without entropy =     -189.75594845  energy(sigma->0) =     -190.09258085


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8311: real time      1.8323
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0640
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9038: real time      1.9350

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2224502E-04  (-0.1302755E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4808408 magnetization 

 Broyden mixing:
  rms(total) = 0.59816E-02    rms(broyden)= 0.59227E-02
  rms(prec ) = 0.63634E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1929
 10.8812  5.9082  5.9082  4.7701  2.1422  2.1422  1.4764  1.4764  1.2222  1.2222
  1.0463  1.0463  0.6619  0.6619  0.7752  0.7752  0.7886  0.7886  0.8149  0.8149
  0.6533  0.6533  0.2639  0.2639  0.6249  0.6249  0.5827  0.5067  0.5067  0.4888
  0.2823  0.0168  0.0168  0.0244  0.0674  0.0674  0.0491  0.0491  0.0434  0.0434
  0.0485  0.0485  0.0469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10909016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25620130
  PAW double counting   =     19521.90091758   -19190.39595886
  entropy T*S    EENTRO =        -0.50615771
  eigenvalues    EBANDS =     -2269.58988179
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26087480 eV

  energy without entropy =     -189.75471709  energy(sigma->0) =     -190.09215556


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8372: real time      1.8447
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9105: real time      1.9285

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5613783E-05  (-0.1247277E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4823746 magnetization 

 Broyden mixing:
  rms(total) = 0.77283E-02    rms(broyden)= 0.76850E-02
  rms(prec ) = 0.84470E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2293
 11.9785  6.0339  6.0339  4.7955  2.3002  2.3002  1.6063  1.6063  1.1351  1.1351
  1.0982  1.0982  0.8001  0.8001  0.8345  0.8345  0.7975  0.7975  0.7433  0.7433
  0.6453  0.6453  0.6356  0.6356  0.5820  0.5820  0.5068  0.5068  0.4207  0.4207
  0.2468  0.2468  0.0191  0.0191  0.0978  0.0753  0.0241  0.0352  0.0352  0.0458
  0.0458  0.0516  0.0471  0.0471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10920028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25619067
  PAW double counting   =     19521.89932793   -19190.39355282
  entropy T*S    EENTRO =        -0.50499811
  eigenvalues    EBANDS =     -2269.59173141
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26086918 eV

  energy without entropy =     -189.75587107  energy(sigma->0) =     -190.09253648


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8393: real time      1.8866
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9108: real time      1.9697

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1949046E-04  (-0.1168074E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4808372 magnetization 

 Broyden mixing:
  rms(total) = 0.57103E-02    rms(broyden)= 0.56549E-02
  rms(prec ) = 0.60694E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2126
 11.5349  6.5522  4.8601  4.3650  1.8712  1.8712  1.4497  1.4497  0.9657  0.9657
  1.0654  0.9421  0.9421  0.8282  0.8282  0.6390  0.6390  0.5817  0.5817  0.6942
  0.6942  0.6441  0.6441  0.5745  0.5745  0.2545  0.2545  0.4434  0.1628  0.1628
  0.0129  0.0129  0.1031  0.0291  0.0291  0.0576  0.0576  0.0517  0.0517  0.0608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10889689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25621911
  PAW double counting   =     19521.90135510   -19190.39651497
  entropy T*S    EENTRO =        -0.50614778
  eigenvalues    EBANDS =     -2269.58995911
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26084969 eV

  energy without entropy =     -189.75470192  energy(sigma->0) =     -190.09213377


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7995: real time      1.8105
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8723: real time      1.8942

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.5495654E-05  (-0.1118256E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4822779 magnetization 

 Broyden mixing:
  rms(total) = 0.72501E-02    rms(broyden)= 0.72087E-02
  rms(prec ) = 0.79065E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2619
 13.1420  6.4589  5.1911  4.7568  1.8107  1.8107  1.6020  1.6020  0.9340  0.9340
  1.2112  1.0583  1.0583  0.8223  0.8223  0.6359  0.6359  0.2356  0.2356  0.6286
  0.6286  0.6882  0.6882  0.6734  0.6734  0.5244  0.5244  0.6212  0.4778  0.1236
  0.0149  0.0149  0.1013  0.0626  0.0626  0.0288  0.0288  0.0475  0.0475  0.0610
  0.0610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10944722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25622554
  PAW double counting   =     19521.89708619   -19190.39134462
  entropy T*S    EENTRO =        -0.50506349
  eigenvalues    EBANDS =     -2269.59139544
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26084420 eV

  energy without entropy =     -189.75578071  energy(sigma->0) =     -190.09248970


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8056: real time      1.8061
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8792: real time      1.8906

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1719822E-04  (-0.1048005E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4808466 magnetization 

 Broyden mixing:
  rms(total) = 0.54526E-02    rms(broyden)= 0.54003E-02
  rms(prec ) = 0.57918E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2630
 12.4194  7.2617  5.3022  4.7807  2.3205  1.6270  1.6270  1.5833  0.9384  0.9384
  1.1524  1.1524  1.1817  0.2509  0.2509  0.6525  0.6525  0.8119  0.8119  0.5505
  0.5505  0.7520  0.7520  0.5143  0.5143  0.6626  0.6626  0.7056  0.6223  0.4243
  0.1226  0.0138  0.0138  0.0875  0.0596  0.0596  0.0304  0.0304  0.0430  0.0430
  0.0573  0.0573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10879944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25623936
  PAW double counting   =     19521.89707627   -19190.39218345
  entropy T*S    EENTRO =        -0.50612867
  eigenvalues    EBANDS =     -2269.59012592
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26082700 eV

  energy without entropy =     -189.75469833  energy(sigma->0) =     -190.09211744


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0330
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7848: real time      1.7856
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8570: real time      1.8696

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.5443231E-05  (-0.1001319E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4821718 magnetization 

 Broyden mixing:
  rms(total) = 0.68357E-02    rms(broyden)= 0.67961E-02
  rms(prec ) = 0.74470E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2409
  9.5543  9.5543  5.2788  4.7563  2.4208  1.6367  1.6367  1.5176  1.2117  1.2117
  0.9260  0.9260  1.1472  0.8929  0.7920  0.7920  0.2805  0.2805  0.6452  0.6452
  0.7097  0.7097  0.5602  0.5602  0.6822  0.6822  0.5088  0.5088  0.6047  0.6047
  0.5110  0.0535  0.1152  0.0077  0.0799  0.0398  0.0398  0.0258  0.0258  0.0676
  0.0416  0.0562  0.0562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10875833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25622364
  PAW double counting   =     19521.89839964   -19190.39283338
  entropy T*S    EENTRO =        -0.50511823
  eigenvalues    EBANDS =     -2269.59182974
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26082156 eV

  energy without entropy =     -189.75570333  energy(sigma->0) =     -190.09244881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0328
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7948: real time      1.7957
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.8691: real time      1.8815

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1517606E-04  (-0.9377922E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4808453 magnetization 

 Broyden mixing:
  rms(total) = 0.52050E-02    rms(broyden)= 0.51558E-02
  rms(prec ) = 0.55306E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2107
  9.0633  9.0633  5.2651  4.7408  2.0097  2.0097  1.6178  1.6178  1.2193  1.2193
  0.9844  0.9844  0.8586  0.8586  1.0421  0.3337  0.3337  0.5290  0.5290  0.8634
  0.7396  0.7396  0.5986  0.5986  0.5681  0.5681  0.6985  0.6985  0.6227  0.6227
  0.6126  0.4745  0.0419  0.1156  0.0076  0.0863  0.0245  0.0245  0.0378  0.0378
  0.0426  0.0546  0.0546  0.0602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10873182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25625525
  PAW double counting   =     19521.89944966   -19190.39470025
  entropy T*S    EENTRO =        -0.50612513
  eigenvalues    EBANDS =     -2269.59004894
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26080638 eV

  energy without entropy =     -189.75468125  energy(sigma->0) =     -190.09209800


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0322
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8046: real time      1.8052
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.8773: real time      1.8894

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.5208945E-05  (-0.8957754E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4821229 magnetization 

 Broyden mixing:
  rms(total) = 0.64565E-02    rms(broyden)= 0.64189E-02
  rms(prec ) = 0.70544E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1999
 12.6475  5.3440  4.8132  3.9504  2.0627  1.5703  1.5703  1.3553  1.3553  1.1657
  0.8835  0.8835  0.7581  0.7581  0.5660  0.5660  0.8413  0.7434  0.7434  0.4135
  0.4135  0.7252  0.6919  0.5940  0.5940  0.5634  0.5634  0.0888  0.1854  0.0519
  0.0208  0.0208  0.0955  0.0846  0.0846  0.0488  0.0488  0.0312  0.0517  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10861192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25624090
  PAW double counting   =     19521.89776246   -19190.39231992
  entropy T*S    EENTRO =        -0.50515024
  eigenvalues    EBANDS =     -2269.59181729
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26080117 eV

  energy without entropy =     -189.75565093  energy(sigma->0) =     -190.09241776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0353
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7506: real time      1.7514
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8218: real time      1.8379

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.1305250E-04  (-0.8427243E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4807941 magnetization 

 Broyden mixing:
  rms(total) = 0.51179E-02    rms(broyden)= 0.50726E-02
  rms(prec ) = 0.55296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1879
 11.9653  5.4161  4.9275  4.0414  2.0541  1.5460  1.5460  1.3783  1.3783  1.1580
  1.0815  1.0815  0.8800  0.8800  0.7636  0.7636  0.5640  0.5640  0.2021  0.7340
  0.7340  0.7028  0.6363  0.6363  0.5262  0.5262  0.2745  0.2745  0.4565  0.3842
  0.1465  0.0060  0.0992  0.0757  0.0757  0.0240  0.0240  0.0354  0.0354  0.0516
  0.0547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10966862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25627899
  PAW double counting   =     19521.89716751   -19190.39240756
  entropy T*S    EENTRO =        -0.50614191
  eigenvalues    EBANDS =     -2269.58911138
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26078812 eV

  energy without entropy =     -189.75464621  energy(sigma->0) =     -190.09207415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0327
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7333: real time      1.7352
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8054: real time      1.8196

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4417216E-05  (-0.8080038E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4821718 magnetization 

 Broyden mixing:
  rms(total) = 0.61955E-02    rms(broyden)= 0.61599E-02
  rms(prec ) = 0.67926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0925
  7.5752  6.5356  4.8081  3.9839  2.0603  1.5951  1.5951  0.8093  1.1300  1.1300
  1.1786  1.1132  1.1132  0.4793  0.4793  0.7472  0.7472  0.7303  0.7303  0.5571
  0.5571  0.7329  0.7329  0.6970  0.6251  0.6251  0.5604  0.5604  0.5013  0.5013
  0.1606  0.0093  0.0093  0.1060  0.0433  0.0433  0.0766  0.0766  0.0279  0.0347
  0.0516  0.0557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10941672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25626409
  PAW double counting   =     19521.89991187   -19190.39449875
  entropy T*S    EENTRO =        -0.50516139
  eigenvalues    EBANDS =     -2269.59097765
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26078370 eV

  energy without entropy =     -189.75562231  energy(sigma->0) =     -190.09239657


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7367: real time      1.7375
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.8102: real time      1.8219

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1173099E-04  (-0.7564659E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4808256 magnetization 

 Broyden mixing:
  rms(total) = 0.48542E-02    rms(broyden)= 0.48112E-02
  rms(prec ) = 0.52342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1015
  7.0682  7.0682  4.7788  4.3613  2.0200  1.6577  1.6577  0.8668  1.1097  1.1097
  1.1541  1.1541  1.1779  0.5006  0.5006  0.7569  0.7569  0.7381  0.7381  0.5733
  0.5733  0.7387  0.7387  0.7016  0.7016  0.6270  0.6270  0.5645  0.5645  0.4931
  0.3632  0.3632  0.0954  0.0954  0.0005  0.0105  0.0720  0.0720  0.0553  0.0527
  0.0290  0.0376  0.0376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10865633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25628132
  PAW double counting   =     19521.89630916   -19190.39162593
  entropy T*S    EENTRO =        -0.50611711
  eigenvalues    EBANDS =     -2269.59005792
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26077197 eV

  energy without entropy =     -189.75465486  energy(sigma->0) =     -190.09206627


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0301
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7260: real time      1.7266
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7513: real time      1.7621

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.4137510E-05  (-0.7246961E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4808256 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5166.98979637
  -Hartree energ DENC   =    -11626.10835212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25626758
  PAW double counting   =     19521.89921418   -19190.39397049
  entropy T*S    EENTRO =        -0.50524040
  eigenvalues    EBANDS =     -2269.59178144
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.26076783 eV

  energy without entropy =     -189.75552744  energy(sigma->0) =     -190.09235437


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.9111       2 -81.9121       3 -81.8584       4 -81.9135       5 -81.9365
       6 -81.8595       7 -81.8141       8 -81.8315       9 -81.8746      10 -81.8189
      11 -81.8418      12 -81.8960      13 -88.5784      14 -88.5119      15 -89.7843
      16 -88.5460      17 -88.5579      18 -89.8023      19 -88.5334      20 -88.5576
      21 -89.5273      22 -88.5725      23 -88.5220      24 -89.5473      25 -89.1342
      26 -88.9682      27 -88.7835      28 -89.1324      29 -88.9421      30 -88.7553
 
 
 
 E-fermi :   2.5508     XC(G=0):  -6.8145     alpha+bet : -7.7536

 Fermi energy:         2.5508002117

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6952      2.00000
      2     -32.6594      2.00000
      3     -32.6426      2.00000
      4     -32.6402      2.00000
      5     -32.6233      2.00000
      6     -32.5334      2.00000
      7     -32.5050      2.00000
      8     -32.4529      2.00000
      9     -32.2986      2.00000
     10     -32.2925      2.00000
     11     -32.2426      2.00000
     12     -32.1762      2.00000
     13     -16.1451      2.00000
     14     -16.0859      2.00000
     15     -15.9632      2.00000
     16     -15.9185      2.00000
     17     -15.8293      2.00000
     18     -15.7866      2.00000
     19     -15.7762      2.00000
     20     -15.7528      2.00000
     21     -15.6915      2.00000
     22     -15.6810      2.00000
     23     -15.6479      2.00000
     24     -15.5821      2.00000
     25     -15.5768      2.00000
     26     -15.5609      2.00000
     27     -15.5499      2.00000
     28     -15.5092      2.00000
     29     -15.5000      2.00000
     30     -15.4713      2.00000
     31     -15.4413      2.00000
     32     -15.4229      2.00000
     33     -15.3919      2.00000
     34     -15.3650      2.00000
     35     -15.3518      2.00000
     36     -15.3357      2.00000
     37     -15.3280      2.00000
     38     -15.3065      2.00000
     39     -15.2707      2.00000
     40     -15.2391      2.00000
     41     -15.2218      2.00000
     42     -15.1960      2.00000
     43     -15.1837      2.00000
     44     -15.1613      2.00000
     45     -15.0746      2.00000
     46     -15.0228      2.00000
     47     -15.0032      2.00000
     48     -14.8258      2.00000
     49     -10.6299      2.00000
     50     -10.5012      2.00000
     51     -10.2906      2.00000
     52     -10.2627      2.00000
     53      -9.9942      2.00000
     54      -9.8509      2.00000
     55      -9.7182      2.00000
     56      -9.6728      2.00000
     57      -9.6393      2.00000
     58      -9.5352      2.00000
     59      -9.4900      2.00000
     60      -9.2573      2.00000
     61      -9.1811      2.00000
     62      -9.1297      2.00000
     63      -9.0796      2.00000
     64      -9.0543      2.00000
     65      -8.9104      2.00000
     66      -8.8343      2.00000
     67      -2.5069      2.00000
     68      -2.4379      2.00000
     69      -2.2875      2.00000
     70      -2.2240      2.00000
     71      -1.9828      2.00000
     72      -1.9390      2.00000
     73      -1.7824      2.00000
     74      -1.7278      2.00000
     75      -1.6903      2.00000
     76      -1.6326      2.00000
     77      -1.5024      2.00000
     78      -1.4305      2.00000
     79      -1.3105      2.00000
     80      -1.1979      2.00000
     81      -1.1898      2.00000
     82      -1.1173      2.00000
     83      -1.0777      2.00000
     84      -0.9776      2.00000
     85      -0.9244      2.00000
     86      -0.8960      2.00000
     87      -0.7139      2.00000
     88      -0.6785      2.00000
     89      -0.6729      2.00000
     90      -0.6263      2.00000
     91      -0.5960      2.00000
     92      -0.5541      2.00000
     93      -0.4770      2.00000
     94      -0.4417      2.00000
     95      -0.4011      2.00000
     96      -0.3070      2.00000
     97      -0.2729      2.00000
     98      -0.2325      2.00000
     99      -0.1647      2.00000
    100      -0.1462      2.00000
    101      -0.1193      2.00000
    102      -0.0032      2.00000
    103       0.0471      2.00000
    104       0.0937      2.00000
    105       0.0963      2.00000
    106       0.1329      2.00000
    107       0.2085      2.00000
    108       0.2636      2.00000
    109       0.3047      2.00000
    110       0.3134      2.00000
    111       0.3306      2.00000
    112       0.3707      2.00000
    113       0.4694      2.00000
    114       0.4889      2.00000
    115       0.5110      2.00000
    116       0.7208      2.00000
    117       0.7449      2.00000
    118       0.7550      2.00000
    119       1.1359      2.00000
    120       1.2550      2.00000
    121       2.1541      2.01687
    122       2.5131      1.31291
    123       2.5232      1.23095
    124       2.5419      1.07527
    125       2.5645      0.88473
    126       2.6032      0.57264
    127       2.6072      0.54319
    128       2.6112      0.51412
    129       2.6189      0.45890
    130       2.6222      0.43641
    131       2.6299      0.38515
    132       2.6417      0.31193
    133       2.6501      0.26356
    134       2.6513      0.25686
    135       2.6525      0.25042
    136       2.6547      0.23877
    137       2.6559      0.23222
    138       2.6676      0.17438
    139       2.6760      0.13738
    140       2.6821      0.11256
    141       2.6844      0.10353
    142       2.6850      0.10116
    143       2.6952      0.06550
    144       2.7007      0.04813
    145       2.7036      0.03959
    146       2.7112      0.01890
    147       2.7135      0.01325
    148       2.7173      0.00421
    149       2.7253     -0.01270
    150       2.7254     -0.01297
    151       2.7285     -0.01874
    152       2.7340     -0.02811

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6915      2.00000
      2     -32.6628      2.00000
      3     -32.6426      2.00000
      4     -32.6408      2.00000
      5     -32.6234      2.00000
      6     -32.5306      2.00000
      7     -32.5053      2.00000
      8     -32.4557      2.00000
      9     -32.2987      2.00000
     10     -32.2926      2.00000
     11     -32.2390      2.00000
     12     -32.1800      2.00000
     13     -16.1243      2.00000
     14     -16.0648      2.00000
     15     -15.9737      2.00000
     16     -15.9350      2.00000
     17     -15.8021      2.00000
     18     -15.7749      2.00000
     19     -15.7482      2.00000
     20     -15.7404      2.00000
     21     -15.6727      2.00000
     22     -15.6483      2.00000
     23     -15.6267      2.00000
     24     -15.6100      2.00000
     25     -15.5828      2.00000
     26     -15.5645      2.00000
     27     -15.5450      2.00000
     28     -15.5130      2.00000
     29     -15.5011      2.00000
     30     -15.4749      2.00000
     31     -15.4333      2.00000
     32     -15.4205      2.00000
     33     -15.4006      2.00000
     34     -15.3826      2.00000
     35     -15.3577      2.00000
     36     -15.3389      2.00000
     37     -15.3238      2.00000
     38     -15.3035      2.00000
     39     -15.2659      2.00000
     40     -15.2436      2.00000
     41     -15.2288      2.00000
     42     -15.2002      2.00000
     43     -15.1889      2.00000
     44     -15.1821      2.00000
     45     -15.0956      2.00000
     46     -15.0543      2.00000
     47     -15.0025      2.00000
     48     -14.8916      2.00000
     49     -10.5723      2.00000
     50     -10.4866      2.00000
     51     -10.2709      2.00000
     52     -10.2531      2.00000
     53      -9.9663      2.00000
     54      -9.8668      2.00000
     55      -9.7205      2.00000
     56      -9.6750      2.00000
     57      -9.5815      2.00000
     58      -9.4898      2.00000
     59      -9.4476      2.00000
     60      -9.2989      2.00000
     61      -9.2262      2.00000
     62      -9.1539      2.00000
     63      -9.0863      2.00000
     64      -9.0487      2.00000
     65      -8.9536      2.00000
     66      -8.8870      2.00000
     67      -2.5227      2.00000
     68      -2.4827      2.00000
     69      -2.2242      2.00000
     70      -2.1977      2.00000
     71      -2.0190      2.00000
     72      -1.9200      2.00000
     73      -1.7921      2.00000
     74      -1.7659      2.00000
     75      -1.7170      2.00000
     76      -1.6507      2.00000
     77      -1.4688      2.00000
     78      -1.4499      2.00000
     79      -1.2983      2.00000
     80      -1.2879      2.00000
     81      -1.1895      2.00000
     82      -1.1635      2.00000
     83      -1.1192      2.00000
     84      -1.0144      2.00000
     85      -0.8917      2.00000
     86      -0.8485      2.00000
     87      -0.7330      2.00000
     88      -0.7283      2.00000
     89      -0.6835      2.00000
     90      -0.6553      2.00000
     91      -0.6352      2.00000
     92      -0.5824      2.00000
     93      -0.5157      2.00000
     94      -0.4746      2.00000
     95      -0.3949      2.00000
     96      -0.3350      2.00000
     97      -0.2642      2.00000
     98      -0.1867      2.00000
     99      -0.1627      2.00000
    100      -0.1155      2.00000
    101      -0.0501      2.00000
    102       0.0161      2.00000
    103       0.0303      2.00000
    104       0.0754      2.00000
    105       0.1318      2.00000
    106       0.1678      2.00000
    107       0.2012      2.00000
    108       0.2362      2.00000
    109       0.2693      2.00000
    110       0.3234      2.00000
    111       0.3374      2.00000
    112       0.3809      2.00000
    113       0.5183      2.00000
    114       0.5318      2.00000
    115       0.6672      2.00000
    116       0.7232      2.00000
    117       0.7533      2.00000
    118       0.8461      2.00000
    119       1.0912      2.00000
    120       1.2176      2.00000
    121       2.2839      2.06774
    122       2.4841      1.53085
    123       2.5039      1.38521
    124       2.5654      0.87645
    125       2.5735      0.80898
    126       2.5927      0.65386
    127       2.6003      0.59520
    128       2.6112      0.51349
    129       2.6169      0.47338
    130       2.6265      0.40768
    131       2.6341      0.35839
    132       2.6400      0.32183
    133       2.6469      0.28158
    134       2.6495      0.26714
    135       2.6554      0.23526
    136       2.6597      0.21269
    137       2.6657      0.18336
    138       2.6698      0.16440
    139       2.6727      0.15162
    140       2.6751      0.14119
    141       2.6854      0.09998
    142       2.6876      0.09177
    143       2.6927      0.07371
    144       2.6985      0.05465
    145       2.7003      0.04941
    146       2.7055      0.03422
    147       2.7117      0.01750
    148       2.7140      0.01192
    149       2.7195     -0.00079
    150       2.7214     -0.00479
    151       2.7258     -0.01360
    152       2.7299     -0.02119

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6865      2.00000
      2     -32.6674      2.00000
      3     -32.6423      2.00000
      4     -32.6413      2.00000
      5     -32.6233      2.00000
      6     -32.5276      2.00000
      7     -32.5054      2.00000
      8     -32.4585      2.00000
      9     -32.2987      2.00000
     10     -32.2926      2.00000
     11     -32.2348      2.00000
     12     -32.1843      2.00000
     13     -16.0816      2.00000
     14     -16.0762      2.00000
     15     -15.9655      2.00000
     16     -15.9586      2.00000
     17     -15.7650      2.00000
     18     -15.7598      2.00000
     19     -15.7147      2.00000
     20     -15.6941      2.00000
     21     -15.6753      2.00000
     22     -15.6565      2.00000
     23     -15.6176      2.00000
     24     -15.5991      2.00000
     25     -15.5892      2.00000
     26     -15.5629      2.00000
     27     -15.5480      2.00000
     28     -15.5057      2.00000
     29     -15.4889      2.00000
     30     -15.4789      2.00000
     31     -15.4753      2.00000
     32     -15.4302      2.00000
     33     -15.4101      2.00000
     34     -15.3754      2.00000
     35     -15.3675      2.00000
     36     -15.3457      2.00000
     37     -15.3083      2.00000
     38     -15.2931      2.00000
     39     -15.2676      2.00000
     40     -15.2316      2.00000
     41     -15.2231      2.00000
     42     -15.2112      2.00000
     43     -15.1917      2.00000
     44     -15.1877      2.00000
     45     -15.1319      2.00000
     46     -15.1275      2.00000
     47     -14.9856      2.00000
     48     -14.9614      2.00000
     49     -10.5024      2.00000
     50     -10.4827      2.00000
     51     -10.2493      2.00000
     52     -10.2482      2.00000
     53      -9.9088      2.00000
     54      -9.8995      2.00000
     55      -9.7166      2.00000
     56      -9.6910      2.00000
     57      -9.4842      2.00000
     58      -9.4260      2.00000
     59      -9.3969      2.00000
     60      -9.3791      2.00000
     61      -9.2494      2.00000
     62      -9.2216      2.00000
     63      -9.0922      2.00000
     64      -9.0687      2.00000
     65      -8.9916      2.00000
     66      -8.9301      2.00000
     67      -2.5379      2.00000
     68      -2.5063      2.00000
     69      -2.1419      2.00000
     70      -2.1261      2.00000
     71      -2.0616      2.00000
     72      -2.0335      2.00000
     73      -1.8230      2.00000
     74      -1.8164      2.00000
     75      -1.6350      2.00000
     76      -1.6160      2.00000
     77      -1.5275      2.00000
     78      -1.5115      2.00000
     79      -1.3396      2.00000
     80      -1.3282      2.00000
     81      -1.1753      2.00000
     82      -1.1589      2.00000
     83      -1.0601      2.00000
     84      -1.0402      2.00000
     85      -0.9372      2.00000
     86      -0.9228      2.00000
     87      -0.8185      2.00000
     88      -0.8037      2.00000
     89      -0.6352      2.00000
     90      -0.6215      2.00000
     91      -0.5870      2.00000
     92      -0.5803      2.00000
     93      -0.5169      2.00000
     94      -0.4896      2.00000
     95      -0.3676      2.00000
     96      -0.3443      2.00000
     97      -0.2511      2.00000
     98      -0.2425      2.00000
     99      -0.1294      2.00000
    100      -0.0921      2.00000
    101      -0.0393      2.00000
    102      -0.0122      2.00000
    103       0.0130      2.00000
    104       0.0381      2.00000
    105       0.1227      2.00000
    106       0.1606      2.00000
    107       0.2469      2.00000
    108       0.2686      2.00000
    109       0.2752      2.00000
    110       0.2913      2.00000
    111       0.4395      2.00000
    112       0.4758      2.00000
    113       0.5379      2.00000
    114       0.5748      2.00000
    115       0.6863      2.00000
    116       0.7111      2.00000
    117       0.8148      2.00000
    118       0.8491      2.00000
    119       1.1190      2.00000
    120       1.1706      2.00000
    121       2.4306      1.84106
    122       2.4444      1.77415
    123       2.5320      1.15820
    124       2.5356      1.12822
    125       2.5722      0.82041
    126       2.5821      0.73881
    127       2.6004      0.59396
    128       2.6026      0.57758
    129       2.6189      0.45910
    130       2.6212      0.44328
    131       2.6307      0.37993
    132       2.6327      0.36697
    133       2.6439      0.29882
    134       2.6466      0.28335
    135       2.6577      0.22316
    136       2.6584      0.21974
    137       2.6678      0.17369
    138       2.6706      0.16091
    139       2.6814      0.11506
    140       2.6833      0.10787
    141       2.6892      0.08582
    142       2.6915      0.07770
    143       2.6939      0.06965
    144       2.6968      0.06019
    145       2.6988      0.05376
    146       2.7024      0.04307
    147       2.7062      0.03221
    148       2.7086      0.02574
    149       2.7138      0.01251
    150       2.7157      0.00796
    151       2.7243     -0.01065
    152       2.7299     -0.02127

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6951      2.00000
      2     -32.6595      2.00000
      3     -32.6426      2.00000
      4     -32.6403      2.00000
      5     -32.6233      2.00000
      6     -32.5334      2.00000
      7     -32.5050      2.00000
      8     -32.4529      2.00000
      9     -32.2986      2.00000
     10     -32.2925      2.00000
     11     -32.2426      2.00000
     12     -32.1762      2.00000
     13     -16.1453      2.00000
     14     -16.0855      2.00000
     15     -15.9632      2.00000
     16     -15.9182      2.00000
     17     -15.8270      2.00000
     18     -15.7792      2.00000
     19     -15.7704      2.00000
     20     -15.7572      2.00000
     21     -15.7057      2.00000
     22     -15.6938      2.00000
     23     -15.6385      2.00000
     24     -15.6120      2.00000
     25     -15.5590      2.00000
     26     -15.5463      2.00000
     27     -15.5180      2.00000
     28     -15.5102      2.00000
     29     -15.4948      2.00000
     30     -15.4867      2.00000
     31     -15.4474      2.00000
     32     -15.4374      2.00000
     33     -15.4190      2.00000
     34     -15.3672      2.00000
     35     -15.3504      2.00000
     36     -15.3425      2.00000
     37     -15.3186      2.00000
     38     -15.2881      2.00000
     39     -15.2514      2.00000
     40     -15.2386      2.00000
     41     -15.2198      2.00000
     42     -15.1923      2.00000
     43     -15.1826      2.00000
     44     -15.1658      2.00000
     45     -15.0779      2.00000
     46     -15.0267      2.00000
     47     -15.0083      2.00000
     48     -14.8258      2.00000
     49     -10.6090      2.00000
     50     -10.5187      2.00000
     51     -10.3091      2.00000
     52     -10.2532      2.00000
     53      -9.9930      2.00000
     54      -9.8509      2.00000
     55      -9.7428      2.00000
     56      -9.6774      2.00000
     57      -9.5734      2.00000
     58      -9.5658      2.00000
     59      -9.4768      2.00000
     60      -9.2695      2.00000
     61      -9.1978      2.00000
     62      -9.1211      2.00000
     63      -9.0684      2.00000
     64      -9.0564      2.00000
     65      -8.9091      2.00000
     66      -8.8390      2.00000
     67      -2.5105      2.00000
     68      -2.4312      2.00000
     69      -2.2844      2.00000
     70      -2.2246      2.00000
     71      -1.9679      2.00000
     72      -1.9475      2.00000
     73      -1.7822      2.00000
     74      -1.7442      2.00000
     75      -1.7308      2.00000
     76      -1.5453      2.00000
     77      -1.4360      2.00000
     78      -1.4066      2.00000
     79      -1.3688      2.00000
     80      -1.3259      2.00000
     81      -1.1613      2.00000
     82      -1.1289      2.00000
     83      -1.0454      2.00000
     84      -1.0048      2.00000
     85      -0.9417      2.00000
     86      -0.8723      2.00000
     87      -0.8175      2.00000
     88      -0.7361      2.00000
     89      -0.6664      2.00000
     90      -0.6318      2.00000
     91      -0.5454      2.00000
     92      -0.5194      2.00000
     93      -0.4232      2.00000
     94      -0.3915      2.00000
     95      -0.3446      2.00000
     96      -0.2962      2.00000
     97      -0.2618      2.00000
     98      -0.2408      2.00000
     99      -0.2084      2.00000
    100      -0.1796      2.00000
    101      -0.0642      2.00000
    102      -0.0023      2.00000
    103       0.0422      2.00000
    104       0.0765      2.00000
    105       0.1278      2.00000
    106       0.2086      2.00000
    107       0.2193      2.00000
    108       0.2240      2.00000
    109       0.2482      2.00000
    110       0.3019      2.00000
    111       0.3203      2.00000
    112       0.3450      2.00000
    113       0.4399      2.00000
    114       0.4848      2.00000
    115       0.5256      2.00000
    116       0.7293      2.00000
    117       0.7444      2.00000
    118       0.7604      2.00000
    119       1.1523      2.00000
    120       1.2295      2.00000
    121       2.1574      2.01777
    122       2.5071      1.36019
    123       2.5209      1.24953
    124       2.5518      0.99113
    125       2.5647      0.88271
    126       2.6015      0.58554
    127       2.6116      0.51071
    128       2.6126      0.50334
    129       2.6181      0.46494
    130       2.6225      0.43415
    131       2.6333      0.36329
    132       2.6412      0.31495
    133       2.6455      0.28949
    134       2.6511      0.25820
    135       2.6518      0.25451
    136       2.6550      0.23735
    137       2.6628      0.19750
    138       2.6641      0.19108
    139       2.6733      0.14877
    140       2.6775      0.13110
    141       2.6863      0.09647
    142       2.6910      0.07973
    143       2.6960      0.06271
    144       2.6990      0.05340
    145       2.7009      0.04735
    146       2.7103      0.02117
    147       2.7129      0.01451
    148       2.7161      0.00697
    149       2.7226     -0.00735
    150       2.7266     -0.01527
    151       2.7287     -0.01915
    152       2.7335     -0.02736

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6915      2.00000
      2     -32.6628      2.00000
      3     -32.6425      2.00000
      4     -32.6408      2.00000
      5     -32.6233      2.00000
      6     -32.5306      2.00000
      7     -32.5052      2.00000
      8     -32.4556      2.00000
      9     -32.2987      2.00000
     10     -32.2926      2.00000
     11     -32.2390      2.00000
     12     -32.1800      2.00000
     13     -16.1243      2.00000
     14     -16.0642      2.00000
     15     -15.9739      2.00000
     16     -15.9350      2.00000
     17     -15.8001      2.00000
     18     -15.7645      2.00000
     19     -15.7613      2.00000
     20     -15.7312      2.00000
     21     -15.6725      2.00000
     22     -15.6555      2.00000
     23     -15.6400      2.00000
     24     -15.6111      2.00000
     25     -15.5914      2.00000
     26     -15.5624      2.00000
     27     -15.5286      2.00000
     28     -15.5092      2.00000
     29     -15.4929      2.00000
     30     -15.4757      2.00000
     31     -15.4364      2.00000
     32     -15.4216      2.00000
     33     -15.4144      2.00000
     34     -15.3811      2.00000
     35     -15.3694      2.00000
     36     -15.3531      2.00000
     37     -15.3091      2.00000
     38     -15.2861      2.00000
     39     -15.2543      2.00000
     40     -15.2354      2.00000
     41     -15.2256      2.00000
     42     -15.2164      2.00000
     43     -15.1850      2.00000
     44     -15.1829      2.00000
     45     -15.0969      2.00000
     46     -15.0577      2.00000
     47     -15.0064      2.00000
     48     -14.8915      2.00000
     49     -10.5592      2.00000
     50     -10.4970      2.00000
     51     -10.2801      2.00000
     52     -10.2479      2.00000
     53      -9.9656      2.00000
     54      -9.8752      2.00000
     55      -9.7189      2.00000
     56      -9.6843      2.00000
     57      -9.5438      2.00000
     58      -9.5194      2.00000
     59      -9.4176      2.00000
     60      -9.3164      2.00000
     61      -9.2398      2.00000
     62      -9.1442      2.00000
     63      -9.0786      2.00000
     64      -9.0530      2.00000
     65      -8.9537      2.00000
     66      -8.8901      2.00000
     67      -2.5245      2.00000
     68      -2.4842      2.00000
     69      -2.2116      2.00000
     70      -2.1998      2.00000
     71      -2.0080      2.00000
     72      -1.9208      2.00000
     73      -1.8077      2.00000
     74      -1.7884      2.00000
     75      -1.7499      2.00000
     76      -1.5499      2.00000
     77      -1.4803      2.00000
     78      -1.4111      2.00000
     79      -1.3558      2.00000
     80      -1.2933      2.00000
     81      -1.2150      2.00000
     82      -1.1829      2.00000
     83      -1.1048      2.00000
     84      -0.9825      2.00000
     85      -0.9056      2.00000
     86      -0.8924      2.00000
     87      -0.7550      2.00000
     88      -0.7369      2.00000
     89      -0.7035      2.00000
     90      -0.6831      2.00000
     91      -0.6141      2.00000
     92      -0.5877      2.00000
     93      -0.4498      2.00000
     94      -0.4242      2.00000
     95      -0.3523      2.00000
     96      -0.3151      2.00000
     97      -0.2581      2.00000
     98      -0.2152      2.00000
     99      -0.1691      2.00000
    100      -0.1265      2.00000
    101      -0.0920      2.00000
    102      -0.0155      2.00000
    103       0.0981      2.00000
    104       0.1332      2.00000
    105       0.1500      2.00000
    106       0.1578      2.00000
    107       0.2089      2.00000
    108       0.2368      2.00000
    109       0.2628      2.00000
    110       0.2716      2.00000
    111       0.3397      2.00000
    112       0.3510      2.00000
    113       0.4840      2.00000
    114       0.5261      2.00000
    115       0.6681      2.00000
    116       0.7155      2.00000
    117       0.7510      2.00000
    118       0.8523      2.00000
    119       1.1213      2.00000
    120       1.2140      2.00000
    121       2.2855      2.06814
    122       2.4899      1.48976
    123       2.4993      1.42047
    124       2.5645      0.88421
    125       2.5734      0.80998
    126       2.5927      0.65364
    127       2.5996      0.59999
    128       2.6154      0.48381
    129       2.6181      0.46431
    130       2.6284      0.39463
    131       2.6317      0.37352
    132       2.6433      0.30219
    133       2.6460      0.28656
    134       2.6508      0.26000
    135       2.6558      0.23312
    136       2.6582      0.22068
    137       2.6630      0.19639
    138       2.6714      0.15716
    139       2.6731      0.14968
    140       2.6809      0.11719
    141       2.6827      0.11021
    142       2.6872      0.09326
    143       2.6937      0.07048
    144       2.6971      0.05931
    145       2.7035      0.03969
    146       2.7047      0.03630
    147       2.7061      0.03237
    148       2.7140      0.01189
    149       2.7169      0.00511
    150       2.7209     -0.00373
    151       2.7259     -0.01376
    152       2.7323     -0.02533

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6864      2.00000
      2     -32.6674      2.00000
      3     -32.6423      2.00000
      4     -32.6413      2.00000
      5     -32.6233      2.00000
      6     -32.5275      2.00000
      7     -32.5054      2.00000
      8     -32.4585      2.00000
      9     -32.2987      2.00000
     10     -32.2926      2.00000
     11     -32.2348      2.00000
     12     -32.1843      2.00000
     13     -16.0813      2.00000
     14     -16.0759      2.00000
     15     -15.9660      2.00000
     16     -15.9588      2.00000
     17     -15.7631      2.00000
     18     -15.7573      2.00000
     19     -15.7113      2.00000
     20     -15.6911      2.00000
     21     -15.6780      2.00000
     22     -15.6584      2.00000
     23     -15.6204      2.00000
     24     -15.6045      2.00000
     25     -15.5996      2.00000
     26     -15.5708      2.00000
     27     -15.5340      2.00000
     28     -15.5084      2.00000
     29     -15.4919      2.00000
     30     -15.4847      2.00000
     31     -15.4658      2.00000
     32     -15.4279      2.00000
     33     -15.4112      2.00000
     34     -15.3780      2.00000
     35     -15.3595      2.00000
     36     -15.3465      2.00000
     37     -15.3039      2.00000
     38     -15.2771      2.00000
     39     -15.2750      2.00000
     40     -15.2370      2.00000
     41     -15.2201      2.00000
     42     -15.2153      2.00000
     43     -15.1913      2.00000
     44     -15.1879      2.00000
     45     -15.1323      2.00000
     46     -15.1291      2.00000
     47     -14.9870      2.00000
     48     -14.9623      2.00000
     49     -10.5018      2.00000
     50     -10.4821      2.00000
     51     -10.2492      2.00000
     52     -10.2485      2.00000
     53      -9.9109      2.00000
     54      -9.9025      2.00000
     55      -9.7151      2.00000
     56      -9.6907      2.00000
     57      -9.4812      2.00000
     58      -9.4290      2.00000
     59      -9.3904      2.00000
     60      -9.3765      2.00000
     61      -9.2552      2.00000
     62      -9.2221      2.00000
     63      -9.0917      2.00000
     64      -9.0680      2.00000
     65      -8.9926      2.00000
     66      -8.9309      2.00000
     67      -2.5409      2.00000
     68      -2.5085      2.00000
     69      -2.1518      2.00000
     70      -2.1368      2.00000
     71      -2.0507      2.00000
     72      -2.0165      2.00000
     73      -1.8175      2.00000
     74      -1.8148      2.00000
     75      -1.6533      2.00000
     76      -1.6381      2.00000
     77      -1.4852      2.00000
     78      -1.4611      2.00000
     79      -1.3498      2.00000
     80      -1.3451      2.00000
     81      -1.2017      2.00000
     82      -1.1684      2.00000
     83      -1.0241      2.00000
     84      -0.9898      2.00000
     85      -0.9320      2.00000
     86      -0.9204      2.00000
     87      -0.8688      2.00000
     88      -0.8531      2.00000
     89      -0.7278      2.00000
     90      -0.7100      2.00000
     91      -0.5551      2.00000
     92      -0.5412      2.00000
     93      -0.4903      2.00000
     94      -0.4796      2.00000
     95      -0.3561      2.00000
     96      -0.3308      2.00000
     97      -0.2015      2.00000
     98      -0.1877      2.00000
     99      -0.1079      2.00000
    100      -0.1025      2.00000
    101      -0.0346      2.00000
    102      -0.0083      2.00000
    103       0.0102      2.00000
    104       0.0398      2.00000
    105       0.0960      2.00000
    106       0.1255      2.00000
    107       0.2356      2.00000
    108       0.2395      2.00000
    109       0.3537      2.00000
    110       0.3769      2.00000
    111       0.4090      2.00000
    112       0.4415      2.00000
    113       0.4853      2.00000
    114       0.5221      2.00000
    115       0.6933      2.00000
    116       0.7158      2.00000
    117       0.8229      2.00000
    118       0.8551      2.00000
    119       1.1257      2.00000
    120       1.1780      2.00000
    121       2.4330      1.83021
    122       2.4493      1.74849
    123       2.5274      1.19651
    124       2.5316      1.16194
    125       2.5749      0.79804
    126       2.5901      0.67460
    127       2.5939      0.64470
    128       2.5985      0.60855
    129       2.6188      0.45955
    130       2.6215      0.44120
    131       2.6301      0.38361
    132       2.6362      0.34537
    133       2.6481      0.27462
    134       2.6499      0.26489
    135       2.6548      0.23845
    136       2.6590      0.21631
    137       2.6717      0.15576
    138       2.6725      0.15263
    139       2.6793      0.12376
    140       2.6798      0.12150
    141       2.6880      0.09037
    142       2.6927      0.07376
    143       2.6938      0.06999
    144       2.6962      0.06209
    145       2.7024      0.04302
    146       2.7050      0.03552
    147       2.7083      0.02653
    148       2.7092      0.02413
    149       2.7123      0.01611
    150       2.7174      0.00386
    151       2.7237     -0.00957
    152       2.7272     -0.01640


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.375 -18.253   0.048  -0.124   0.044  -0.030   0.074  -0.027
-18.253   9.387  -0.023   0.060  -0.021   0.018  -0.046   0.016
  0.048  -0.023  13.401   0.001   0.002  -6.387  -0.001  -0.001
 -0.124   0.060   0.001  13.394   0.001  -0.001  -6.370  -0.002
  0.044  -0.021   0.002   0.001  13.391  -0.001  -0.002  -6.373
 -0.030   0.018  -6.387  -0.001  -0.001  14.258   0.002   0.003
  0.074  -0.046  -0.001  -6.370  -0.002   0.002  14.242   0.002
 -0.027   0.016  -0.001  -0.002  -6.373   0.003   0.002  14.243
  0.003   0.000   0.016  -0.002   0.014  -0.007   0.000  -0.008
  0.001  -0.000  -0.038   0.015  -0.002   0.016  -0.008   0.000
 -0.000   0.000  -0.009  -0.048  -0.009   0.005   0.020   0.004
  0.000  -0.000  -0.002   0.014  -0.039   0.000  -0.007   0.017
 -0.004   0.001  -0.016  -0.001   0.013   0.008   0.000  -0.005
 -0.005  -0.000  -0.031   0.003  -0.028   0.016  -0.001   0.015
 -0.003   0.000   0.071  -0.029   0.003  -0.036   0.016  -0.001
  0.002  -0.001   0.017   0.090   0.017  -0.010  -0.044  -0.008
 -0.001   0.000   0.003  -0.026   0.075  -0.001   0.014  -0.037
  0.009  -0.002   0.031   0.002  -0.024  -0.017  -0.001   0.012
  0.000  -0.000  -0.003   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.001   0.001   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.002   0.004   0.003   0.000  -0.001
  0.003  -0.001  -0.000  -0.008  -0.002   0.001   0.000   0.001
  0.000   0.000   0.004   0.005  -0.007  -0.001  -0.002   0.000
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.001  -0.002
  0.003  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.003   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.001   0.001   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.002   0.004   0.004   0.000  -0.001
  0.002  -0.001  -0.000  -0.008  -0.002   0.001   0.000   0.001
  0.000   0.000   0.004   0.005  -0.007  -0.001  -0.002   0.001
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.001  -0.002
  0.003  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.985  -0.038   0.003  -0.008   0.003  -0.000  -0.006   0.001   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.038   0.583   0.006  -0.140   0.036  -0.001   0.025  -0.006  -0.020  -0.031  -0.064   0.056  -0.038  -0.004  -0.008  -0.010
  0.003   0.006   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.014  -0.078   0.012  -0.033   0.018  -0.001  -0.006   0.002
 -0.008  -0.140  -0.003   2.005   0.003   0.002   0.004  -0.002  -0.032   0.009  -0.085  -0.005  -0.001  -0.004  -0.001  -0.006
  0.003   0.036  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.005  -0.033  -0.034  -0.078   0.035  -0.001  -0.004  -0.002
 -0.000  -0.001  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.005   0.019  -0.004   0.012  -0.005  -0.001   0.003  -0.001
 -0.006   0.025   0.002   0.004  -0.002  -0.001   0.004   0.001   0.012  -0.006   0.020   0.004   0.001   0.002  -0.001   0.003
  0.001  -0.006   0.005  -0.002  -0.006  -0.001   0.001   0.006  -0.002   0.012   0.012   0.020  -0.009  -0.000   0.002   0.002
  0.008  -0.020   0.014  -0.032   0.005  -0.005   0.012  -0.002   0.353  -0.037   0.111   0.035   0.018   0.051  -0.006   0.019
  0.004  -0.031  -0.078   0.009  -0.033   0.019  -0.006   0.012  -0.037   0.338  -0.034   0.110   0.051  -0.007   0.050  -0.005
  0.012  -0.064   0.012  -0.085  -0.034  -0.004   0.020   0.012   0.111  -0.034   0.340   0.027   0.039   0.020  -0.005   0.046
 -0.005   0.056  -0.033  -0.005  -0.078   0.012   0.004   0.020   0.035   0.110   0.027   0.323   0.064   0.003   0.018   0.005
  0.001  -0.038   0.018  -0.001   0.035  -0.005   0.001  -0.009   0.018   0.051   0.039   0.064   0.474   0.004   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.007   0.020   0.003   0.004   0.008  -0.001   0.003
  0.001  -0.008  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.006   0.050  -0.005   0.018   0.010  -0.001   0.008  -0.001
  0.001  -0.010   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.005   0.046   0.005   0.005   0.003  -0.001   0.007
 -0.000   0.008  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.003   0.018   0.005   0.047   0.011   0.000   0.003   0.001
 -0.002  -0.006   0.004   0.000   0.003  -0.001  -0.000  -0.001   0.004   0.010   0.005   0.011   0.066   0.001   0.002   0.001
 -0.013   0.059  -0.023   0.026  -0.073   0.015  -0.014   0.010  -0.118   0.020  -0.153  -0.126  -0.273  -0.018   0.001  -0.022
  0.033  -0.411  -0.002  -0.014  -0.003   0.016  -0.032  -0.004  -0.310   0.091  -0.151  -0.009   0.053  -0.049   0.018  -0.023
 -0.006   0.178  -0.147  -0.029   0.077   0.022   0.013  -0.039   0.027  -0.358   0.035  -0.236  -0.244   0.005  -0.060   0.006
  0.000   0.088   0.024  -0.148  -0.023  -0.009   0.017   0.001   0.155  -0.025  -0.112  -0.041  -0.031   0.023  -0.006  -0.017
  0.021  -0.230   0.080   0.060  -0.127  -0.040  -0.012   0.013  -0.049  -0.247  -0.012  -0.376  -0.270  -0.006  -0.040  -0.002
  0.002   0.011   0.058   0.001   0.078  -0.027   0.002  -0.027   0.047  -0.235  -0.014  -0.213  -0.224   0.007  -0.039  -0.001
 -0.018   0.000   0.131   0.036  -0.000  -0.032  -0.019  -0.000  -0.158   0.184  -0.142   0.030   0.439  -0.027   0.032  -0.020
  0.013  -0.043   0.041  -0.030   0.084  -0.022   0.015  -0.013   0.172  -0.006   0.157   0.147   0.292   0.023   0.000   0.024
 -0.037   0.447   0.005   0.005  -0.005  -0.018   0.036   0.007   0.338  -0.115   0.176   0.012  -0.051   0.055  -0.021   0.026
  0.007  -0.189   0.176   0.037  -0.093  -0.031  -0.016   0.045   0.000   0.425  -0.066   0.275   0.253  -0.004   0.070  -0.009
 -0.001  -0.075  -0.026   0.164   0.029   0.009  -0.021  -0.003  -0.186   0.034   0.147   0.033   0.024  -0.027   0.008   0.022
 -0.023   0.261  -0.093  -0.064   0.143   0.044   0.013  -0.017   0.079   0.271  -0.033   0.438   0.302   0.009   0.044  -0.002
 -0.002  -0.003  -0.066   0.002  -0.092   0.029  -0.003   0.032  -0.035   0.284   0.004   0.255   0.230  -0.007   0.046   0.001
  0.019   0.001  -0.149  -0.041  -0.003   0.037   0.020   0.002   0.207  -0.203   0.137  -0.013  -0.537   0.033  -0.035   0.021


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0438: real time      0.0438
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7599: real time      0.7601
    STRESS:  cpu time      1.0794: real time      1.0800
    FORCOR:  cpu time      0.0210: real time      0.0210
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0020: real time      0.0020
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4735.16728  4388.84772-14291.05028    -9.05902    -2.06679   232.15748
  Hartree  9568.85357  9274.67762 -7217.35696    -7.53941    -2.24034   105.81969
  E(xc)   -1030.30363 -1030.99383 -1033.88640    -0.02310    -0.01603     0.77753
  Local  -19259.88813-18608.33165 16571.00960    16.76383     4.04342  -338.49058
  n-local  2081.84332  2085.31319  2094.36081    -0.04109     0.16160    -4.02445
  augment  -544.58752  -541.02376  -540.26648     0.08408     0.13692    -0.35817
  Kinetic  3925.74422  3900.97690  3899.26456     0.56087     0.26990     6.30838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.46022   -16.82316    -4.21451     0.74616     0.28868     2.18989
  in kB     -12.08119   -21.48405    -5.38215     0.95289     0.36866     2.79660
  external pressure =      -12.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.588E+02 -.918E+02 0.626E+03   0.566E+02 0.897E+02 -.620E+03   0.197E+01 0.269E+01 -.563E+01   0.705E-03 0.165E-02 -.522E-02
   -.104E+03 -.156E+03 -.601E+03   0.996E+02 0.155E+03 0.597E+03   0.447E+01 0.533E+00 0.493E+01   0.617E-03 0.122E-02 0.124E-01
   0.961E+02 -.101E+03 -.177E+02   -.934E+02 0.102E+03 0.150E+02   -.274E+01 -.101E+01 0.262E+01   -.143E-02 -.868E-02 0.654E-02
   -.552E+02 0.823E+02 0.618E+03   0.528E+02 -.805E+02 -.612E+03   0.211E+01 -.246E+01 -.542E+01   0.501E-03 0.618E-02 0.187E-01
   -.995E+02 0.140E+03 -.609E+03   0.952E+02 -.139E+03 0.603E+03   0.426E+01 -.703E-01 0.513E+01   0.791E-02 0.279E-01 0.416E-01
   0.973E+02 0.978E+02 -.150E+02   -.944E+02 -.991E+02 0.126E+02   -.299E+01 0.124E+01 0.211E+01   -.212E-02 -.547E-02 0.397E-01
   0.146E+02 -.163E+02 0.669E+03   -.138E+02 0.151E+02 -.663E+03   -.750E+00 0.702E+00 -.592E+01   -.143E-02 -.169E-01 0.137E-02
   0.305E+02 0.335E+02 -.551E+03   -.291E+02 -.335E+02 0.546E+03   -.187E+01 0.411E+00 0.509E+01   -.211E-02 -.283E-01 0.107E-01
   0.214E+02 0.240E+02 -.400E+02   -.216E+02 -.230E+02 0.370E+02   0.249E+00 -.127E+01 0.316E+01   -.268E-02 0.226E-01 0.186E-01
   0.223E+02 0.382E+02 0.662E+03   -.214E+02 -.369E+02 -.655E+03   -.101E+01 -.966E+00 -.562E+01   -.822E-03 -.402E-02 0.695E-02
   0.120E+02 -.191E+02 -.554E+03   -.112E+02 0.189E+02 0.549E+03   -.601E+00 -.903E-01 0.588E+01   0.753E-02 -.438E-01 0.165E-01
   0.965E+01 -.325E+02 -.605E+02   -.100E+02 0.316E+02 0.581E+02   0.556E+00 0.997E+00 0.233E+01   -.352E-03 0.243E-01 0.227E-01
   0.426E+01 -.515E+02 0.366E+03   -.361E+01 0.522E+02 -.365E+03   -.125E+00 -.103E+01 -.114E+01   -.794E-03 0.748E-02 -.464E-02
   0.144E+02 -.776E+02 -.349E+03   -.145E+02 0.771E+02 0.349E+03   0.128E+00 0.374E+00 0.162E+00   -.205E-02 0.148E-01 0.107E-01
   0.777E+01 -.360E+01 0.208E+02   -.794E+01 0.343E+01 -.207E+02   0.157E+00 0.483E-01 0.234E+00   -.749E-03 -.121E-01 0.809E-02
   0.180E+02 0.463E+02 0.361E+03   -.170E+02 -.471E+02 -.361E+03   -.833E+00 0.123E+01 -.944E+00   -.141E-02 0.936E-03 -.226E-02
   0.783E+01 0.712E+02 -.347E+03   -.806E+01 -.709E+02 0.346E+03   0.222E+00 0.837E-01 0.450E+00   0.906E-02 0.413E-01 0.185E-01
   0.401E+01 0.151E+02 0.214E+02   -.403E+01 -.148E+02 -.207E+02   0.588E-01 -.346E+00 -.917E+00   0.109E-02 -.113E-01 0.975E-02
   0.508E+02 0.377E+02 0.350E+03   -.517E+02 -.372E+02 -.350E+03   0.149E+01 0.724E-01 0.184E+00   -.667E-02 0.488E-02 0.328E-02
   0.906E+02 0.741E+02 -.366E+03   -.906E+02 -.750E+02 0.366E+03   0.363E+00 0.115E+01 0.302E+00   0.303E-01 -.763E-02 -.524E-03
   -.309E+02 0.355E+02 0.916E+01   0.313E+02 -.360E+02 -.924E+01   -.539E+00 0.769E+00 -.215E+00   0.479E-02 -.152E-01 0.487E-01
   0.525E+02 -.392E+02 0.353E+03   -.535E+02 0.388E+02 -.353E+03   0.147E+01 -.557E-01 -.104E+00   -.265E-02 0.125E-02 -.472E-02
   0.103E+03 -.759E+02 -.366E+03   -.102E+03 0.771E+02 0.365E+03   -.476E+00 -.163E+01 0.319E-01   -.223E-02 -.228E-02 0.605E-02
   -.254E+02 -.360E+02 0.215E+02   0.258E+02 0.366E+02 -.216E+02   -.424E+00 -.607E+00 -.873E-01   -.571E-03 -.877E-02 0.460E-02
   -.582E+02 -.517E+02 -.599E+02   0.578E+02 0.509E+02 0.601E+02   0.332E+00 0.813E+00 -.293E+00   0.294E-02 0.378E-02 0.590E-02
   -.224E+02 -.442E+02 0.307E+03   0.232E+02 0.450E+02 -.307E+03   -.155E+01 -.144E+01 -.130E+01   0.175E-02 -.676E-02 -.178E-02
   -.746E+02 -.727E+02 -.352E+03   0.737E+02 0.719E+02 0.351E+03   0.123E+01 0.847E+00 0.133E+00   0.219E-02 -.107E-01 0.234E-02
   -.496E+02 0.353E+02 -.609E+02   0.493E+02 -.347E+02 0.608E+02   0.205E+00 -.460E+00 0.141E+00   -.101E-01 0.181E-01 0.382E-01
   -.234E+02 0.489E+02 0.303E+03   0.242E+02 -.497E+02 -.303E+03   -.150E+01 0.141E+01 -.120E+01   0.483E-02 0.921E-03 0.604E-02
   -.590E+02 0.893E+02 -.345E+03   0.586E+02 -.879E+02 0.344E+03   0.353E+00 -.153E+01 0.224E+00   -.106E-01 -.289E-01 -.682E-02
 -----------------------------------------------------------------------------------------------
   -.425E+01 -.367E+00 -.465E+01   -.711E-13 0.426E-13 0.114E-12   0.422E+01 0.403E+00 0.431E+01   0.254E-01 -.336E-01 0.332E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.253471      0.607758      0.470834
      1.67207      4.33446      4.41690         0.028922     -0.038335      0.207732
      5.58707      3.25074      2.32141         0.031372      0.108936     -0.064834
      5.59290     10.85131      0.43811        -0.300355     -0.605304      0.578285
      5.34248     10.89829      4.46655        -0.030400      0.139557     -0.128417
      1.88423     12.08782      2.34818        -0.112451     -0.105918     -0.289063
      0.94817      0.63679      0.43811         0.000367     -0.468211      0.689409
      0.66425      0.54966      4.25336        -0.453659      0.377164     -0.017135
      6.42163      7.17568      2.23254        -0.036466     -0.207104      0.273484
      4.66562     14.69641      0.43811        -0.116473      0.289892      0.785097
      4.35053     14.81306      4.23819         0.186491     -0.305311      0.196173
      2.65771      8.16781      2.31146         0.159715      0.107926     -0.004562
      1.06958      7.21918      0.43811         0.522833     -0.375687     -0.215561
      0.96614      6.94282      4.20201        -0.002554     -0.134993     -0.155985
      6.16755      0.49517      2.27785        -0.019144     -0.136056      0.350903
      4.78703      8.11402      0.43811         0.236324      0.435368     -0.171552
      4.70682      8.25428      4.17279         0.002900      0.479599      0.056604
      2.43301     14.88112      2.35484         0.040386     -0.059180     -0.203532
      2.71433     10.43072      0.43811         0.526919      0.539541      0.282924
      2.75703     11.63317      4.90983         0.415132      0.250635     -0.132410
      4.73388     12.57252      2.37376        -0.133914      0.225536     -0.237888
      6.43178      4.90248      0.43811         0.496293     -0.508645      0.156133
      6.57144      3.66648      4.90277         0.029377     -0.484370     -0.208732
      0.99154      2.72889      2.31651        -0.032592     -0.098802     -0.168939
      3.55439      5.27514      2.52709        -0.010658      0.009135     -0.150529
      3.75909      2.19525      0.43811        -0.706773     -0.629440     -0.900684
      2.79539      1.67535      5.40335         0.314408      0.014063     -0.149413
      7.29922     10.00521      2.50306        -0.104019      0.109607      0.063985
      0.04164     13.13795      0.43811        -0.679839      0.610033     -0.852972
     -0.84621     13.74267      5.31760         0.001332     -0.147394     -0.059356
 -----------------------------------------------------------------------------------
    total drift:                               -0.001868      0.003142     -0.002699


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.26076783 eV

  energy  without entropy=     -189.75552744  energy(sigma->0) =     -190.09235437
 
 d Force = 0.2628901E-01[ 0.258E-01, 0.267E-01]  d Energy = 0.2643134E-01-0.142E-03
 d Force = 0.3483300E+02[ 0.346E+02, 0.351E+02]  d Ewald  = 0.3483417E+02-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0249: real time      0.0249


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -9.46022      0.74616      2.18989
      0.74616    -16.82316      0.28868
      2.18989      0.28868     -4.21451
  FORCES: max atom, RMS     0.590214    0.272953
  FORCE total and by dimension    1.495025    0.484370
  Stress total and by dimension   20.028679   16.823160


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0052: real time      0.0175
    FEWALD:  cpu time      0.0007: real time      0.0008
    ORTHCH:  cpu time      0.1937: real time      0.1937
     LOOP+:  cpu time    143.3187: real time    144.3145


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0216
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.9305: real time      1.9346
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0025: real time      2.0071

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3769712E+00  (-0.6043143E+01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.4096906 magnetization 

 Broyden mixing:
  rms(total) = 0.68930E+00    rms(broyden)= 0.68927E+00
  rms(prec ) = 0.69736E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11558.87760086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04099769
  PAW double counting   =     19521.90032457   -19190.39571919
  entropy T*S    EENTRO =        -0.51707894
  eigenvalues    EBANDS =     -2267.96727594
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.88380079 eV

  energy without entropy =     -189.36672185  energy(sigma->0) =     -189.71144114


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7732: real time      2.7750
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8429: real time      2.8561

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1365957E+01  (-0.9135938E+00)
 number of electron     251.9999997 magnetization 
 augmentation part      -27.6346904 magnetization 

 Broyden mixing:
  rms(total) = 0.23485E+01    rms(broyden)= 0.23483E+01
  rms(prec ) = 0.33244E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1102
  0.1102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11559.56049554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.02769565
  PAW double counting   =     19596.74526996   -19265.22194638
  entropy T*S    EENTRO =        -0.43724123
  eigenvalues    EBANDS =     -2268.73559178
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24975744 eV

  energy without entropy =     -190.81251621  energy(sigma->0) =     -191.10401036


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0330: real time      0.0335
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1088: real time      3.1100
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1913: real time      3.1929

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.1098596E+01  (-0.2366870E+01)
 number of electron     252.0000010 magnetization 
 augmentation part      -27.3779729 magnetization 

 Broyden mixing:
  rms(total) = 0.26562E+01    rms(broyden)= 0.26558E+01
  rms(prec ) = 0.37084E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1414
  0.2487  0.0341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11558.64667057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04455123
  PAW double counting   =     19596.25045414   -19264.83170075
  entropy T*S    EENTRO =        -0.34291197
  eigenvalues    EBANDS =     -2270.75462781
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.34835382 eV

  energy without entropy =     -192.00544186  energy(sigma->0) =     -192.23404984


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9712: real time      2.9727
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0422: real time      3.0543

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.4967744E+00  (-0.3089101E+01)
 number of electron     252.0000001 magnetization 
 augmentation part      -27.4858052 magnetization 

 Broyden mixing:
  rms(total) = 0.28103E+01    rms(broyden)= 0.28099E+01
  rms(prec ) = 0.38271E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1665
  0.4179  0.0409  0.0409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11558.55506635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.07287279
  PAW double counting   =     19595.64506613   -19264.44916251
  entropy T*S    EENTRO =        -0.13838165
  eigenvalues    EBANDS =     -2271.35300854
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.84512824 eV

  energy without entropy =     -192.70674659  energy(sigma->0) =     -192.79900102


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0309
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8900: real time      2.8913
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0442: real time      0.0443
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9620: real time      2.9726

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.1799815E+01  (-0.3556762E+01)
 number of electron     252.0000013 magnetization 
 augmentation part      -26.6200210 magnetization 

 Broyden mixing:
  rms(total) = 0.38187E+01    rms(broyden)= 0.38183E+01
  rms(prec ) = 0.52528E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1659
  0.5375  0.0470  0.0470  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11560.19414495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.11428950
  PAW double counting   =     19594.83968679   -19263.98639122
  entropy T*S    EENTRO =        -0.35626167
  eigenvalues    EBANDS =     -2270.99467322
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.64494289 eV

  energy without entropy =     -194.28868121  energy(sigma->0) =     -194.52618900


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7829: real time      2.7842
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8538: real time      2.8651

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1885968E-01  (-0.2944825E+01)
 number of electron     252.0000009 magnetization 
 augmentation part      -27.1570640 magnetization 

 Broyden mixing:
  rms(total) = 0.40473E+01    rms(broyden)= 0.40469E+01
  rms(prec ) = 0.54146E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1619
  0.6378  0.0567  0.0567  0.0293  0.0293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11561.53235694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.16275014
  PAW double counting   =     19595.21572074   -19264.78997629
  entropy T*S    EENTRO =        -0.23570862
  eigenvalues    EBANDS =     -2269.41678348
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.66380257 eV

  energy without entropy =     -194.42809394  energy(sigma->0) =     -194.58523303


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8377: real time      2.8388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9079: real time      2.9213

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.2107891E+01  (-0.2230623E+01)
 number of electron     252.0000001 magnetization 
 augmentation part      -27.6715998 magnetization 

 Broyden mixing:
  rms(total) = 0.34131E+01    rms(broyden)= 0.34126E+01
  rms(prec ) = 0.45347E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1513
  0.6851  0.0643  0.0643  0.0403  0.0269  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11563.47516136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.19937983
  PAW double counting   =     19595.23930951   -19265.01758653
  entropy T*S    EENTRO =        -0.14984537
  eigenvalues    EBANDS =     -2265.28455912
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.55591117 eV

  energy without entropy =     -192.40606579  energy(sigma->0) =     -192.50596271


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0342
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8953: real time      2.9025
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9671: real time      2.9865

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.1287482E+01  (-0.1257382E+01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.7602891 magnetization 

 Broyden mixing:
  rms(total) = 0.16355E+01    rms(broyden)= 0.16349E+01
  rms(prec ) = 0.21726E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1380
  0.6843  0.0663  0.0663  0.0486  0.0486  0.0259  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11565.88496727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.22061336
  PAW double counting   =     19594.91176262   -19264.84642735
  entropy T*S    EENTRO =        -0.28976495
  eigenvalues    EBANDS =     -2261.31219763
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.26842934 eV

  energy without entropy =     -190.97866439  energy(sigma->0) =     -191.17184102


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0325
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7991: real time      2.8437
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0452: real time      0.0455
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8721: real time      2.9278

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.5277704E+00  (-0.4537538E+00)
 number of electron     252.0000005 magnetization 
 augmentation part      -29.2491203 magnetization 

 Broyden mixing:
  rms(total) = 0.11545E+01    rms(broyden)= 0.11542E+01
  rms(prec ) = 0.15761E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1422
  0.7076  0.1137  0.1137  0.0558  0.0558  0.0398  0.0255  0.0255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11565.96306164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.20994181
  PAW double counting   =     19593.09199296   -19262.92905364
  entropy T*S    EENTRO =        -0.22071554
  eigenvalues    EBANDS =     -2260.86231479
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.74065895 eV

  energy without entropy =     -190.51994341  energy(sigma->0) =     -190.66708711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0288: real time      0.0292
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9643: real time      2.9721
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0430: real time      3.0512

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.1416053E+00  (-0.5010025E+00)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.9226498 magnetization 

 Broyden mixing:
  rms(total) = 0.19028E+01    rms(broyden)= 0.19026E+01
  rms(prec ) = 0.25626E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1387
  0.6964  0.1539  0.1539  0.0588  0.0588  0.0256  0.0256  0.0378  0.0378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11563.60725835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.17175867
  PAW double counting   =     19586.46292720   -19256.07694861
  entropy T*S    EENTRO =        -0.18314413
  eigenvalues    EBANDS =     -2263.58215097
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.88226430 eV

  energy without entropy =     -190.69912018  energy(sigma->0) =     -190.82121626


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8998: real time      2.9057
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9701: real time      2.9870

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.1194038E+00  (-0.2817612E+00)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.5565631 magnetization 

 Broyden mixing:
  rms(total) = 0.17705E+01    rms(broyden)= 0.17704E+01
  rms(prec ) = 0.23750E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1354
  0.6941  0.1890  0.1890  0.0603  0.0603  0.0259  0.0259  0.0389  0.0389  0.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11561.02102986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.14189493
  PAW double counting   =     19581.80133237   -19251.22219227
  entropy T*S    EENTRO =        -0.31354447
  eigenvalues    EBANDS =     -2266.08187304
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76286045 eV

  energy without entropy =     -190.44931598  energy(sigma->0) =     -190.65834563


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0315: real time      0.0319
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.9464: real time      2.9478
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0292: real time      3.0310

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.1130546E+00  (-0.3492289E+00)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.6081590 magnetization 

 Broyden mixing:
  rms(total) = 0.11835E+01    rms(broyden)= 0.11832E+01
  rms(prec ) = 0.16033E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1362
  0.6702  0.2448  0.2448  0.0633  0.0633  0.0485  0.0485  0.0258  0.0258  0.0314
  0.0314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11559.84782968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12569011
  PAW double counting   =     19578.45664331   -19247.78202011
  entropy T*S    EENTRO =        -0.36373536
  eigenvalues    EBANDS =     -2267.17110599
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.64980582 eV

  energy without entropy =     -190.28607046  energy(sigma->0) =     -190.52856070


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0307: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7447: real time      2.7670
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8249: real time      2.8476

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.2676548E+00  (-0.1177405E+00)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.6410350 magnetization 

 Broyden mixing:
  rms(total) = 0.73280E+00    rms(broyden)= 0.73266E+00
  rms(prec ) = 0.98642E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1279
  0.6653  0.2454  0.2454  0.0662  0.0662  0.0480  0.0480  0.0377  0.0258  0.0258
  0.0306  0.0306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11558.61559944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.09909067
  PAW double counting   =     19573.60127599   -19242.72690747
  entropy T*S    EENTRO =        -0.41886171
  eigenvalues    EBANDS =     -2268.25370092
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.38215101 eV

  energy without entropy =     -189.96328930  energy(sigma->0) =     -190.24253044


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7445: real time      2.7993
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8161: real time      2.8816

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.5168198E-02  (-0.4274779E-01)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.6557430 magnetization 

 Broyden mixing:
  rms(total) = 0.76853E+00    rms(broyden)= 0.76850E+00
  rms(prec ) = 0.10512E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1388
  0.6134  0.3263  0.3263  0.1400  0.0829  0.0595  0.0595  0.0411  0.0411  0.0258
  0.0258  0.0310  0.0310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11558.63912027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.09611442
  PAW double counting   =     19572.98881132   -19242.09527088
  entropy T*S    EENTRO =        -0.43013726
  eigenvalues    EBANDS =     -2268.24026841
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.38731921 eV

  energy without entropy =     -189.95718194  energy(sigma->0) =     -190.24394012


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9796: real time      2.9875
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0503: real time      3.0695

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.3520025E-02  (-0.7149965E-01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.4657176 magnetization 

 Broyden mixing:
  rms(total) = 0.64255E+00    rms(broyden)= 0.64240E+00
  rms(prec ) = 0.84230E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1455
  0.5703  0.4059  0.4059  0.1393  0.1393  0.0609  0.0609  0.0597  0.0471  0.0258
  0.0258  0.0313  0.0313  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.75668987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.07452481
  PAW double counting   =     19567.52283220   -19236.45401856
  entropy T*S    EENTRO =        -0.46250791
  eigenvalues    EBANDS =     -2269.24049174
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.38379918 eV

  energy without entropy =     -189.92129127  energy(sigma->0) =     -190.22962988


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0285
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9265: real time      2.9278
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9968: real time      3.0064

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.3662923E-01  (-0.6181642E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.5175851 magnetization 

 Broyden mixing:
  rms(total) = 0.46986E+00    rms(broyden)= 0.46976E+00
  rms(prec ) = 0.62511E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1679
  0.5524  0.5524  0.4370  0.2679  0.2679  0.0606  0.0606  0.0680  0.0574  0.0463
  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.22518186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06608006
  PAW double counting   =     19564.34990802   -19233.22127184
  entropy T*S    EENTRO =        -0.45705669
  eigenvalues    EBANDS =     -2269.79219954
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.34716995 eV

  energy without entropy =     -189.89011326  energy(sigma->0) =     -190.19481772


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8908: real time      2.8918
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9618: real time      2.9741

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.3080559E-02  (-0.3963304E-01)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3825066 magnetization 

 Broyden mixing:
  rms(total) = 0.57109E+00    rms(broyden)= 0.57087E+00
  rms(prec ) = 0.75224E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1926
  0.6881  0.6881  0.4435  0.4435  0.1879  0.1879  0.0606  0.0606  0.0696  0.0574
  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.35777690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05839722
  PAW double counting   =     19558.18639821   -19226.99360009
  entropy T*S    EENTRO =        -0.48956530
  eigenvalues    EBANDS =     -2269.68665552
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.35025051 eV

  energy without entropy =     -189.86068521  energy(sigma->0) =     -190.18706208


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0286
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9523: real time      2.9535
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0238: real time      3.0335

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.2922884E-01  (-0.3012995E-01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.4302832 magnetization 

 Broyden mixing:
  rms(total) = 0.27056E+00    rms(broyden)= 0.27035E+00
  rms(prec ) = 0.35184E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2285
  0.9052  0.9052  0.4462  0.4162  0.4162  0.1773  0.1773  0.0606  0.0606  0.0688
  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.33936173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06002313
  PAW double counting   =     19554.63007291   -19223.45683788
  entropy T*S    EENTRO =        -0.50521354
  eigenvalues    EBANDS =     -2269.64225645
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.32102167 eV

  energy without entropy =     -189.81580813  energy(sigma->0) =     -190.15261716


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0321
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7010: real time      2.7017
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7719: real time      2.7845

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.7772473E-02  (-0.8571948E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4121108 magnetization 

 Broyden mixing:
  rms(total) = 0.20102E+00    rms(broyden)= 0.20099E+00
  rms(prec ) = 0.25799E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2687
  1.1234  1.1234  0.4776  0.4776  0.4181  0.4181  0.1784  0.1784  0.0606  0.0606
  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.20379701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05193242
  PAW double counting   =     19548.79389003   -19217.54396454
  entropy T*S    EENTRO =        -0.51224471
  eigenvalues    EBANDS =     -2269.83161727
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.31324920 eV

  energy without entropy =     -189.80100449  energy(sigma->0) =     -190.14250096


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0312: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7875: real time      2.7888
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8697: real time      2.8714

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.1232937E-02  (-0.5098902E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.3698170 magnetization 

 Broyden mixing:
  rms(total) = 0.16674E+00    rms(broyden)= 0.16673E+00
  rms(prec ) = 0.21207E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3188
  1.4011  1.4011  0.6032  0.6032  0.4485  0.4485  0.3542  0.1781  0.1781  0.0606
  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11556.91229168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04373621
  PAW double counting   =     19541.62375674   -19210.28471332
  entropy T*S    EENTRO =        -0.51779934
  eigenvalues    EBANDS =     -2270.19725676
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.31201626 eV

  energy without entropy =     -189.79421692  energy(sigma->0) =     -190.13941648


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9212: real time      2.9224
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9934: real time      3.0064

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.3231948E-02  (-0.3469952E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.3516818 magnetization 

 Broyden mixing:
  rms(total) = 0.22581E+00    rms(broyden)= 0.22579E+00
  rms(prec ) = 0.29451E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3818
  1.7847  1.7847  0.7691  0.7691  0.4626  0.4626  0.4028  0.4028  0.1783  0.1783
  0.0606  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11556.83792293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04284044
  PAW double counting   =     19533.59958257   -19202.22461590
  entropy T*S    EENTRO =        -0.52468899
  eigenvalues    EBANDS =     -2270.30299529
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.31524821 eV

  energy without entropy =     -189.79055921  energy(sigma->0) =     -190.14035188


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0301
    SETDIJ:  cpu time      0.0049: real time      0.0056
     EDDAV:  cpu time      2.9174: real time      2.9195
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9895: real time      3.0021

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.1836936E-02  (-0.3710474E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4001583 magnetization 

 Broyden mixing:
  rms(total) = 0.15503E+00    rms(broyden)= 0.15499E+00
  rms(prec ) = 0.20364E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4298
  2.1292  2.1292  0.8410  0.8410  0.4778  0.4778  0.4988  0.4988  0.3349  0.1784
  0.1784  0.0606  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315
  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11556.99691966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05040748
  PAW double counting   =     19524.02817500   -19192.66052799
  entropy T*S    EENTRO =        -0.51189113
  eigenvalues    EBANDS =     -2270.15520687
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.31341127 eV

  energy without entropy =     -189.80152015  energy(sigma->0) =     -190.14278090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8716: real time      2.8728
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9417: real time      2.9539

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.1083587E-02  (-0.3306468E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4354207 magnetization 

 Broyden mixing:
  rms(total) = 0.17003E+00    rms(broyden)= 0.17002E+00
  rms(prec ) = 0.22344E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4800
  2.3563  2.3563  1.0313  1.0313  0.6027  0.6027  0.4786  0.4786  0.4997  0.3249
  0.1784  0.1784  0.0606  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315
  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.19565037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05626865
  PAW double counting   =     19514.34929085   -19182.97901989
  entropy T*S    EENTRO =        -0.50446159
  eigenvalues    EBANDS =     -2269.97347440
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.31449486 eV

  energy without entropy =     -189.81003327  energy(sigma->0) =     -190.14634100


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1097: real time      3.1108
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1809: real time      3.1926

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.2156085E-02  (-0.2716019E-02)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.4027807 magnetization 

 Broyden mixing:
  rms(total) = 0.15676E+00    rms(broyden)= 0.15674E+00
  rms(prec ) = 0.20510E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4828
  2.3326  2.3326  1.1062  1.1062  0.6316  0.6316  0.4715  0.4715  0.4527  0.4527
  0.3181  0.1784  0.1784  0.0606  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258
  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.29714822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05666492
  PAW double counting   =     19507.38942836   -19175.99676285
  entropy T*S    EENTRO =        -0.51839971
  eigenvalues    EBANDS =     -2269.87867315
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.31233878 eV

  energy without entropy =     -189.79393906  energy(sigma->0) =     -190.13953887


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0322
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8724: real time      2.8734
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9438: real time      2.9559

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1733739E-02  (-0.1458570E-02)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.4257421 magnetization 

 Broyden mixing:
  rms(total) = 0.11176E+00    rms(broyden)= 0.11175E+00
  rms(prec ) = 0.14934E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5201
  3.3698  1.6173  1.2408  1.2408  0.7719  0.7719  0.4742  0.4742  0.5113  0.5113
  0.3930  0.3072  0.1784  0.1784  0.0606  0.0606  0.0688  0.0573  0.0463  0.0258
  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.40088522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06047336
  PAW double counting   =     19504.66388428   -19173.29290668
  entropy T*S    EENTRO =        -0.51512983
  eigenvalues    EBANDS =     -2269.75859284
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.31060504 eV

  energy without entropy =     -189.79547521  energy(sigma->0) =     -190.13889510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0323: real time      0.0330
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8541: real time      2.8554
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9382: real time      2.9402

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.6976807E-03  (-0.9621943E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4456600 magnetization 

 Broyden mixing:
  rms(total) = 0.81018E-01    rms(broyden)= 0.80990E-01
  rms(prec ) = 0.10598E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5377
  3.6104  1.5639  1.3602  1.3602  0.8017  0.8017  0.4749  0.4749  0.5063  0.5063
  0.5139  0.3737  0.2963  0.1784  0.1784  0.0606  0.0606  0.0688  0.0573  0.0463
  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.43657880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06186946
  PAW double counting   =     19499.71554252   -19168.34550328
  entropy T*S    EENTRO =        -0.50815293
  eigenvalues    EBANDS =     -2269.72963622
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30990736 eV

  energy without entropy =     -189.80175443  energy(sigma->0) =     -190.14052305


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0306: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5944: real time      2.5956
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.6763: real time      2.6780

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.3432117E-03  (-0.5231525E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4339537 magnetization 

 Broyden mixing:
  rms(total) = 0.63585E-01    rms(broyden)= 0.63573E-01
  rms(prec ) = 0.82819E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5715
  3.9676  1.6033  1.6033  1.3281  0.9025  0.9025  0.5416  0.5416  0.5430  0.5430
  0.4740  0.4740  0.3496  0.2857  0.1784  0.1784  0.0606  0.0606  0.0688  0.0573
  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.39019230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05939913
  PAW double counting   =     19497.54044033   -19166.15433471
  entropy T*S    EENTRO =        -0.51272979
  eigenvalues    EBANDS =     -2269.78469869
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30956414 eV

  energy without entropy =     -189.79683435  energy(sigma->0) =     -190.13865421


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0337
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.3809: real time      2.3822
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0439
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.4529: real time      2.4665

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.1803256E-03  (-0.3823024E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4398233 magnetization 

 Broyden mixing:
  rms(total) = 0.57013E-01    rms(broyden)= 0.57001E-01
  rms(prec ) = 0.73888E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5947
  4.2552  1.8074  1.8074  1.1621  0.9620  0.9620  0.6416  0.6416  0.4737  0.4737
  0.4976  0.4976  0.4615  0.3397  0.2752  0.1784  0.1784  0.0606  0.0606  0.0688
  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.40246174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05927577
  PAW double counting   =     19496.19206601   -19164.80959639
  entropy T*S    EENTRO =        -0.51048535
  eigenvalues    EBANDS =     -2269.77073400
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30938382 eV

  energy without entropy =     -189.79889846  energy(sigma->0) =     -190.13922203


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.3769: real time      2.3871
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.4481: real time      2.4689

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.3425470E-03  (-0.3281314E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4383970 magnetization 

 Broyden mixing:
  rms(total) = 0.39934E-01    rms(broyden)= 0.39919E-01
  rms(prec ) = 0.51787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  4.3392  2.0143  2.0143  1.1356  1.0154  1.0154  0.7264  0.7264  0.4742  0.4742
  0.5090  0.5090  0.4811  0.4811  0.3293  0.2669  0.1784  0.1784  0.0606  0.0606
  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.41571071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05963749
  PAW double counting   =     19495.53797343   -19164.16482765
  entropy T*S    EENTRO =        -0.51310428
  eigenvalues    EBANDS =     -2269.74556144
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30904127 eV

  energy without entropy =     -189.79593699  energy(sigma->0) =     -190.13800651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0516: real time      2.0523
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1227: real time      2.1331

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.1020461E-03  (-0.2704431E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4447787 magnetization 

 Broyden mixing:
  rms(total) = 0.32791E-01    rms(broyden)= 0.32777E-01
  rms(prec ) = 0.42138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6701
  4.4448  2.4485  2.4485  1.1294  1.1294  1.1113  0.8259  0.8259  0.6163  0.6163
  0.5476  0.5476  0.4743  0.4743  0.4084  0.3235  0.2625  0.1784  0.1784  0.0606
  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42362574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06002532
  PAW double counting   =     19495.01423087   -19163.64932241
  entropy T*S    EENTRO =        -0.51104175
  eigenvalues    EBANDS =     -2269.73175741
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30893923 eV

  energy without entropy =     -189.79789748  energy(sigma->0) =     -190.13859198


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0300: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1926: real time      2.1935
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2730: real time      2.2744

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.6963113E-04  (-0.2564275E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4459320 magnetization 

 Broyden mixing:
  rms(total) = 0.24176E-01    rms(broyden)= 0.24156E-01
  rms(prec ) = 0.32315E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6960
  4.5132  2.6748  2.6748  1.1770  1.1770  1.1084  0.8834  0.8834  0.7034  0.7034
  0.5939  0.5322  0.5322  0.4742  0.4742  0.3955  0.3211  0.2612  0.1784  0.1784
  0.0606  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42153282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06022504
  PAW double counting   =     19494.24459568   -19162.89082321
  entropy T*S    EENTRO =        -0.51190757
  eigenvalues    EBANDS =     -2269.72197861
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30886959 eV

  energy without entropy =     -189.79696202  energy(sigma->0) =     -190.13823374


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0301
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time      2.0914: real time      2.0974
       DOS:  cpu time      0.0014: real time      0.0017
    CHARGE:  cpu time      0.0455: real time      0.0462
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1647: real time      2.1819

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.3208573E-04  (-0.2429767E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4440165 magnetization 

 Broyden mixing:
  rms(total) = 0.17579E-01    rms(broyden)= 0.17559E-01
  rms(prec ) = 0.22890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7317
  4.6765  2.9737  2.9737  1.2853  1.2853  1.0747  0.9713  0.9713  0.7662  0.7662
  0.5768  0.5768  0.5355  0.5355  0.4742  0.4742  0.3871  0.3198  0.2606  0.1784
  0.1784  0.0606  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315
  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.40326672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05948699
  PAW double counting   =     19493.70267044   -19162.34833697
  entropy T*S    EENTRO =        -0.51266026
  eigenvalues    EBANDS =     -2269.73928289
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30883751 eV

  energy without entropy =     -189.79617725  energy(sigma->0) =     -190.13795076


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9183: real time      1.9481
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9895: real time      2.0298

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.4100796E-04  (-0.1840955E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4441600 magnetization 

 Broyden mixing:
  rms(total) = 0.11226E-01    rms(broyden)= 0.11195E-01
  rms(prec ) = 0.14017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7532
  4.6443  3.1851  3.1851  1.4054  1.4054  1.0937  1.0195  1.0195  0.8013  0.8013
  0.6488  0.6488  0.5399  0.5399  0.4742  0.4742  0.4647  0.3736  0.3182  0.2603
  0.1784  0.1784  0.0606  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315
  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.41213389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05958699
  PAW double counting   =     19493.49047969   -19162.14203259
  entropy T*S    EENTRO =        -0.51329777
  eigenvalues    EBANDS =     -2269.72395081
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30879650 eV

  energy without entropy =     -189.79549873  energy(sigma->0) =     -190.13769724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0296
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.9522: real time      1.9534
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0239: real time      2.0346

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1990124E-05  (-0.1610819E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4488681 magnetization 

 Broyden mixing:
  rms(total) = 0.91773E-02    rms(broyden)= 0.91325E-02
  rms(prec ) = 0.10444E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  4.6228  3.4766  3.4766  1.5494  1.5494  1.0570  1.0570  1.0908  0.8231  0.8231
  0.6813  0.6813  0.5987  0.4742  0.4742  0.5396  0.5396  0.4454  0.3654  0.3173
  0.2602  0.1784  0.1784  0.0606  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258
  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42525664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05976246
  PAW double counting   =     19493.45984329   -19162.11404162
  entropy T*S    EENTRO =        -0.51154174
  eigenvalues    EBANDS =     -2269.71011214
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30879451 eV

  energy without entropy =     -189.79725277  energy(sigma->0) =     -190.13828060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0332: real time      0.0336
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8755: real time      1.8759
       DOS:  cpu time      0.0009: real time      0.0011
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9589: real time      1.9599

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2205769E-04  (-0.1465386E-03)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.4476181 magnetization 

 Broyden mixing:
  rms(total) = 0.79434E-02    rms(broyden)= 0.78999E-02
  rms(prec ) = 0.95184E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  4.5707  3.6455  3.6455  1.6243  1.6243  1.0745  1.0745  1.1129  0.8532  0.8532
  0.7403  0.7403  0.5979  0.5979  0.4742  0.4742  0.5382  0.5382  0.4176  0.3514
  0.3158  0.1784  0.1784  0.2601  0.0606  0.0606  0.0688  0.0573  0.0463  0.0258
  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42575364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05977029
  PAW double counting   =     19493.43234776   -19162.08893351
  entropy T*S    EENTRO =        -0.51271736
  eigenvalues    EBANDS =     -2269.70603788
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30877245 eV

  energy without entropy =     -189.79605509  energy(sigma->0) =     -190.13786667


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8671: real time      1.8935
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0436
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9379: real time      1.9761

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1040207E-06  (-0.1391952E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4498559 magnetization 

 Broyden mixing:
  rms(total) = 0.85564E-02    rms(broyden)= 0.85152E-02
  rms(prec ) = 0.97453E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  4.1920  4.1920  3.4221  1.7159  1.7159  1.3078  1.0946  1.0946  0.9185  0.9185
  0.8199  0.8199  0.6654  0.6654  0.4742  0.4742  0.5384  0.5384  0.5109  0.3996
  0.3365  0.1784  0.1784  0.3131  0.2600  0.0606  0.0606  0.0688  0.0573  0.0463
  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42650141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05976180
  PAW double counting   =     19493.41822600   -19162.07436556
  entropy T*S    EENTRO =        -0.51155686
  eigenvalues    EBANDS =     -2269.70688842
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30877256 eV

  energy without entropy =     -189.79721570  energy(sigma->0) =     -190.13825360


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0315: real time      0.0319
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8461: real time      1.8930
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9300: real time      1.9774

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2198799E-04  (-0.1274289E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4478974 magnetization 

 Broyden mixing:
  rms(total) = 0.62080E-02    rms(broyden)= 0.61578E-02
  rms(prec ) = 0.67997E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8218
  4.4754  4.4754  3.1864  1.8641  1.8641  1.2768  1.0940  1.0940  1.0192  1.0192
  0.8180  0.8180  0.6836  0.6836  0.6397  0.4742  0.4742  0.5387  0.5387  0.4760
  0.3855  0.1784  0.1784  0.3243  0.3049  0.2600  0.0606  0.0606  0.0688  0.0573
  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42363682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05972275
  PAW double counting   =     19493.43248333   -19162.08931450
  entropy T*S    EENTRO =        -0.51288395
  eigenvalues    EBANDS =     -2269.70767326
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30875057 eV

  energy without entropy =     -189.79586662  energy(sigma->0) =     -190.13778925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0307: real time      0.0312
    SETDIJ:  cpu time      0.0045: real time      0.0044
     EDDAV:  cpu time      1.8277: real time      1.8325
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9091: real time      1.9143

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4920345E-05  (-0.1198355E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4494691 magnetization 

 Broyden mixing:
  rms(total) = 0.70358E-02    rms(broyden)= 0.69948E-02
  rms(prec ) = 0.75418E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8501
  4.5689  4.5689  3.6536  2.0106  2.0106  1.2500  1.2500  1.0652  1.0652  1.1649
  0.8258  0.8258  0.7323  0.7323  0.4742  0.4742  0.5385  0.5385  0.6208  0.5916
  0.4464  0.3745  0.3201  0.1784  0.1784  0.2917  0.2599  0.0606  0.0606  0.0688
  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42564763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05972824
  PAW double counting   =     19493.44149278   -19162.09792774
  entropy T*S    EENTRO =        -0.51196590
  eigenvalues    EBANDS =     -2269.70697728
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30874565 eV

  energy without entropy =     -189.79677975  energy(sigma->0) =     -190.13809035


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0307
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7928: real time      1.7931
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8652: real time      1.8759

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1838958E-04  (-0.1112862E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4484652 magnetization 

 Broyden mixing:
  rms(total) = 0.57287E-02    rms(broyden)= 0.56811E-02
  rms(prec ) = 0.61538E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8629
  4.8753  4.8753  3.3081  2.0754  2.0754  1.3598  1.3598  1.2363  1.0725  1.0725
  0.8338  0.8338  0.7619  0.7619  0.6439  0.6439  0.4742  0.4742  0.5383  0.5383
  0.5212  0.4309  0.3664  0.3186  0.1784  0.1784  0.0606  0.0606  0.0688  0.0573
  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331  0.2599  0.2813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42752528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05981210
  PAW double counting   =     19493.46031689   -19162.11783009
  entropy T*S    EENTRO =        -0.51284151
  eigenvalues    EBANDS =     -2269.70321125
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30872726 eV

  energy without entropy =     -189.79588575  energy(sigma->0) =     -190.13778009


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0312
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7779: real time      1.7784
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8498: real time      1.8608

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.4064255E-05  (-0.1074649E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4498889 magnetization 

 Broyden mixing:
  rms(total) = 0.70297E-02    rms(broyden)= 0.69906E-02
  rms(prec ) = 0.77118E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8899
  5.3025  5.3025  2.8784  2.8784  1.5425  1.5425  1.4273  1.4273  1.0797  1.0797
  0.8405  0.8405  0.8112  0.8112  0.6698  0.6698  0.4742  0.4742  0.5383  0.5383
  0.5929  0.5533  0.4184  0.3604  0.3179  0.1784  0.1784  0.0606  0.0606  0.0688
  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331  0.2598  0.2759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42891590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05980837
  PAW double counting   =     19493.47217181   -19162.12895531
  entropy T*S    EENTRO =        -0.51196247
  eigenvalues    EBANDS =     -2269.70342158
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30872320 eV

  energy without entropy =     -189.79676072  energy(sigma->0) =     -190.13806904


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7759: real time      1.7761
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8481: real time      1.8598

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1466179E-04  (-0.1006834E-03)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4482933 magnetization 

 Broyden mixing:
  rms(total) = 0.57044E-02    rms(broyden)= 0.56583E-02
  rms(prec ) = 0.62407E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9040
  5.2994  5.2994  3.1516  3.1516  1.5865  1.5865  1.4220  1.4220  1.0841  1.0841
  0.9216  0.9216  0.8316  0.8316  0.7230  0.7230  0.4742  0.4742  0.5384  0.5384
  0.6066  0.6066  0.4847  0.4004  0.3504  0.3170  0.1784  0.1784  0.0606  0.0606
  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331  0.2597  0.2713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42809199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05982628
  PAW double counting   =     19493.47649366   -19162.13402986
  entropy T*S    EENTRO =        -0.51297030
  eigenvalues    EBANDS =     -2269.70248822
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30870853 eV

  energy without entropy =     -189.79573823  energy(sigma->0) =     -190.13771843


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0329
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8311: real time      1.8312
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9042: real time      1.9158

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.3301404E-05  (-0.9825999E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4495630 magnetization 

 Broyden mixing:
  rms(total) = 0.65367E-02    rms(broyden)= 0.64980E-02
  rms(prec ) = 0.70882E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9239
  5.4816  5.4816  3.3208  3.3208  1.6363  1.6363  1.4392  1.4392  1.0849  1.0849
  1.0080  1.0080  0.8297  0.8297  0.7719  0.7719  0.6508  0.6508  0.4742  0.4742
  0.5385  0.5385  0.5708  0.4648  0.3878  0.3401  0.3160  0.1784  0.1784  0.0606
  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331  0.2597
  0.2685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42762442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05980961
  PAW double counting   =     19493.46597901   -19162.12283864
  entropy T*S    EENTRO =        -0.51212662
  eigenvalues    EBANDS =     -2269.70445606
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30870523 eV

  energy without entropy =     -189.79657861  energy(sigma->0) =     -190.13799636


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0323
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.8033: real time      1.8038
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8754: real time      1.8880

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1236789E-04  (-0.9275288E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4482369 magnetization 

 Broyden mixing:
  rms(total) = 0.54477E-02    rms(broyden)= 0.54035E-02
  rms(prec ) = 0.59040E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9571
  5.8847  5.8847  3.4198  3.4198  1.8458  1.8458  1.3263  1.3263  1.1476  1.1476
  1.0809  1.0809  0.8329  0.8329  0.8426  0.8426  0.7173  0.7173  0.4742  0.4742
  0.5384  0.5384  0.6162  0.5701  0.4444  0.3787  0.1784  0.1784  0.0606  0.0606
  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331  0.3306  0.3144
  0.2596  0.2667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42781037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05986644
  PAW double counting   =     19493.47118725   -19162.12906616
  entropy T*S    EENTRO =        -0.51302963
  eigenvalues    EBANDS =     -2269.70239227
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30869286 eV

  energy without entropy =     -189.79566323  energy(sigma->0) =     -190.13768299


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7615: real time      1.7615
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8336: real time      1.8448

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3048572E-05  (-0.9073053E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4495216 magnetization 

 Broyden mixing:
  rms(total) = 0.62846E-02    rms(broyden)= 0.62471E-02
  rms(prec ) = 0.68295E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9697
  6.0400  6.0400  3.4853  3.4853  1.8573  1.8573  1.4086  1.4086  1.2539  1.2539
  1.0807  1.0807  0.8325  0.8325  0.8666  0.8666  0.7312  0.7312  0.4742  0.4742
  0.6509  0.5384  0.5384  0.5723  0.5723  0.4328  0.3724  0.1784  0.1784  0.0606
  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331  0.3241
  0.3112  0.2595  0.2654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42773440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05986247
  PAW double counting   =     19493.47327690   -19162.13065202
  entropy T*S    EENTRO =        -0.51220862
  eigenvalues    EBANDS =     -2269.70378603
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30868982 eV

  energy without entropy =     -189.79648120  energy(sigma->0) =     -190.13795361


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0324: real time      0.0329
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      1.7489: real time      1.7490
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8330: real time      1.8336

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.1071325E-04  (-0.8591289E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4482658 magnetization 

 Broyden mixing:
  rms(total) = 0.52465E-02    rms(broyden)= 0.52035E-02
  rms(prec ) = 0.56528E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9865
  6.2495  6.2495  3.6111  3.6111  1.9912  1.9912  1.3825  1.3825  1.3439  1.3439
  1.0807  1.0807  0.8796  0.8796  0.8324  0.8324  0.7495  0.7495  0.4742  0.4742
  0.6389  0.6304  0.6304  0.5384  0.5384  0.5098  0.4173  0.3660  0.1784  0.1784
  0.0606  0.0606  0.0688  0.0573  0.0463  0.0258  0.0258  0.0315  0.0315  0.0331
  0.3208  0.3063  0.2595  0.2645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42786030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05990566
  PAW double counting   =     19493.47919869   -19162.13748377
  entropy T*S    EENTRO =        -0.51306101
  eigenvalues    EBANDS =     -2269.70193026
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30867910 eV

  energy without entropy =     -189.79561810  energy(sigma->0) =     -190.13765877


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7460: real time      1.7466
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8178: real time      1.8287

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.2785036E-05  (-0.8428686E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4495054 magnetization 

 Broyden mixing:
  rms(total) = 0.60804E-02    rms(broyden)= 0.60442E-02
  rms(prec ) = 0.66301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0337
  7.4842  5.0588  3.7552  3.7552  2.0211  2.0211  1.4830  1.4830  1.0466  1.0466
  1.1596  0.9224  0.9224  0.8683  0.8683  0.8462  0.7117  0.7117  0.6541  0.6541
  0.5153  0.5153  0.4894  0.4894  0.3865  0.3865  0.2394  0.2394  0.1088  0.1088
  0.0868  0.0604  0.0442  0.0442  0.0172  0.0172  0.0339  0.0339  0.0250  0.0315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42782971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05989880
  PAW double counting   =     19493.48234083   -19162.14013343
  entropy T*S    EENTRO =        -0.51226627
  eigenvalues    EBANDS =     -2269.70323843
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30867632 eV

  energy without entropy =     -189.79641005  energy(sigma->0) =     -190.13792090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0308
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7482: real time      1.7483
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8205: real time      1.8315

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.9425839E-05  (-0.8005531E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4483084 magnetization 

 Broyden mixing:
  rms(total) = 0.50671E-02    rms(broyden)= 0.50254E-02
  rms(prec ) = 0.54274E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0521
  7.5662  5.0731  3.9480  3.9480  2.3622  1.6023  1.6023  1.5228  1.5228  1.0490
  1.0490  1.0156  1.0156  0.8890  0.8890  0.7344  0.7344  0.7510  0.7510  0.6237
  0.6237  0.5285  0.5285  0.4844  0.4844  0.3726  0.3726  0.2422  0.2422  0.1072
  0.1072  0.0873  0.0612  0.0440  0.0440  0.0167  0.0167  0.0342  0.0342  0.0249
  0.0319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42808123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05994055
  PAW double counting   =     19493.48154472   -19162.14020982
  entropy T*S    EENTRO =        -0.51308135
  eigenvalues    EBANDS =     -2269.70133165
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30866689 eV

  energy without entropy =     -189.79558554  energy(sigma->0) =     -190.13763977


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7418: real time      1.7419
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8127: real time      1.8248

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.2575147E-05  (-0.7872206E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4494782 magnetization 

 Broyden mixing:
  rms(total) = 0.58560E-02    rms(broyden)= 0.58208E-02
  rms(prec ) = 0.63890E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0679
  8.0684  5.0495  4.0641  4.0641  2.3731  1.6205  1.6205  1.6206  1.6206  1.0528
  1.0528  1.1310  1.1310  0.8712  0.8712  0.7592  0.7592  0.7294  0.7294  0.6217
  0.6217  0.5657  0.5657  0.6011  0.4549  0.4549  0.3258  0.3258  0.2459  0.2459
  0.1177  0.1177  0.0835  0.0682  0.0164  0.0164  0.0457  0.0457  0.0342  0.0342
  0.0253  0.0311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42779501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05992840
  PAW double counting   =     19493.48402923   -19162.14217173
  entropy T*S    EENTRO =        -0.51231808
  eigenvalues    EBANDS =     -2269.70288902
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30866432 eV

  energy without entropy =     -189.79634623  energy(sigma->0) =     -190.13789162


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7642: real time      1.7686
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8366: real time      1.8516

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.9101819E-05  (-0.7418969E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4482621 magnetization 

 Broyden mixing:
  rms(total) = 0.49531E-02    rms(broyden)= 0.49128E-02
  rms(prec ) = 0.53078E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0421
  8.0551  5.0487  4.0616  4.0616  2.3391  1.6143  1.6143  1.6314  1.6314  1.0523
  1.0523  1.1298  1.1298  0.8689  0.8689  0.7610  0.7610  0.7280  0.7280  0.6222
  0.6222  0.5657  0.5657  0.6008  0.4536  0.4536  0.3233  0.3233  0.2314  0.2314
  0.1271  0.1271  0.0270  0.0778  0.0706  0.0156  0.0156  0.0479  0.0479  0.0342
  0.0342  0.0251  0.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42767842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05996015
  PAW double counting   =     19493.48849997   -19162.14740062
  entropy T*S    EENTRO =        -0.51312414
  eigenvalues    EBANDS =     -2269.70146404
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30865521 eV

  energy without entropy =     -189.79553107  energy(sigma->0) =     -190.13761383


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7311: real time      1.7315
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8035: real time      1.8150

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.2777400E-05  (-0.7339196E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4494074 magnetization 

 Broyden mixing:
  rms(total) = 0.56796E-02    rms(broyden)= 0.56454E-02
  rms(prec ) = 0.62113E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0444
  7.8251  5.0282  3.9974  3.9974  2.4744  1.6540  1.6540  1.5966  1.5966  0.8264
  1.0612  1.0612  1.1220  1.1220  0.8638  0.8638  0.7618  0.7618  0.7875  0.7083
  0.6415  0.6415  0.5783  0.5783  0.6028  0.4894  0.4894  0.3973  0.3973  0.2948
  0.2948  0.1546  0.1546  0.0954  0.0599  0.0599  0.0627  0.0157  0.0157  0.0340
  0.0340  0.0254  0.0303  0.0440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42736600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05995024
  PAW double counting   =     19493.48909288   -19162.14747809
  entropy T*S    EENTRO =        -0.51238118
  eigenvalues    EBANDS =     -2269.70302217
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30865244 eV

  energy without entropy =     -189.79627126  energy(sigma->0) =     -190.13785871


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0307
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7213: real time      1.7214
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0459: real time      0.0459
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7950: real time      1.8056

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.7406503E-05  (-0.7049968E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4482091 magnetization 

 Broyden mixing:
  rms(total) = 0.48614E-02    rms(broyden)= 0.48226E-02
  rms(prec ) = 0.52157E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0201
  8.1084  4.9361  3.1048  3.1048  3.1927  1.7200  1.7200  0.6138  0.6138  1.0658
  1.0658  0.9897  0.9897  0.8498  0.8498  0.7910  0.7910  0.7771  0.4068  0.4068
  0.5915  0.5915  0.5111  0.5111  0.6365  0.5190  0.5190  0.1446  0.1446  0.1100
  0.0890  0.0698  0.0493  0.0493  0.0163  0.0163  0.0463  0.0327  0.0327  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42729154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05998222
  PAW double counting   =     19493.49329706   -19162.15242743
  entropy T*S    EENTRO =        -0.51315758
  eigenvalues    EBANDS =     -2269.70159965
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30864503 eV

  energy without entropy =     -189.79548745  energy(sigma->0) =     -190.13759250


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0330
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7058: real time      1.7062
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7804: real time      1.7918

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.2109198E-05  (-0.6966538E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4493610 magnetization 

 Broyden mixing:
  rms(total) = 0.54553E-02    rms(broyden)= 0.54216E-02
  rms(prec ) = 0.59499E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0377
  8.2740  4.9654  3.8355  2.8058  2.8058  1.7686  1.7686  1.1101  1.1101  1.0637
  1.0637  0.9968  0.9968  0.8080  0.8080  0.8422  0.8422  0.7713  0.5355  0.5355
  0.5757  0.5757  0.6108  0.4020  0.4020  0.5128  0.4554  0.4554  0.1452  0.1452
  0.1214  0.1019  0.0620  0.0502  0.0502  0.0171  0.0171  0.0462  0.0329  0.0329
  0.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42740311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05998137
  PAW double counting   =     19493.49407847   -19162.15271742
  entropy T*S    EENTRO =        -0.51242155
  eigenvalues    EBANDS =     -2269.70271257
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30864292 eV

  energy without entropy =     -189.79622138  energy(sigma->0) =     -190.13783574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0313
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6958: real time      1.6960
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7672: real time      1.7787

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.6575079E-05  (-0.6665679E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4481722 magnetization 

 Broyden mixing:
  rms(total) = 0.47625E-02    rms(broyden)= 0.47249E-02
  rms(prec ) = 0.51065E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0624
  8.6670  5.0129  3.6950  3.1398  2.5906  1.9784  1.9784  1.4093  1.4093  1.0277
  1.0277  1.0395  1.0395  0.7930  0.7930  0.7900  0.7900  0.6350  0.6350  0.7423
  0.6316  0.6316  0.3990  0.3990  0.6278  0.4588  0.4588  0.5021  0.5021  0.1438
  0.1438  0.1003  0.1003  0.0505  0.0505  0.0597  0.0169  0.0169  0.0458  0.0329
  0.0329  0.0246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42717400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06001235
  PAW double counting   =     19493.49681702   -19162.15614870
  entropy T*S    EENTRO =        -0.51317525
  eigenvalues    EBANDS =     -2269.70151965
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30863635 eV

  energy without entropy =     -189.79546109  energy(sigma->0) =     -190.13757793


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0306
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.7070: real time      1.7070
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.7794: real time      1.7894

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.2028188E-05  (-0.6578831E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4492988 magnetization 

 Broyden mixing:
  rms(total) = 0.52595E-02    rms(broyden)= 0.52264E-02
  rms(prec ) = 0.57289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1203
  9.3321  4.9691  4.3850  4.3850  2.4921  2.4921  1.6986  1.6986  1.1390  1.1390
  1.0346  1.0346  0.9425  0.9425  0.6913  0.6913  0.8084  0.8084  0.7190  0.7190
  0.6007  0.6007  0.4031  0.4031  0.5923  0.5923  0.6231  0.5323  0.4400  0.4400
  0.1449  0.1449  0.1115  0.0915  0.0495  0.0495  0.0596  0.0170  0.0170  0.0405
  0.0405  0.0280  0.0280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42732128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06000846
  PAW double counting   =     19493.49890543   -19162.15780882
  entropy T*S    EENTRO =        -0.51246462
  eigenvalues    EBANDS =     -2269.70250537
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30863432 eV

  energy without entropy =     -189.79616969  energy(sigma->0) =     -190.13781278


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0324: real time      0.0329
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7063: real time      1.7067
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.7913: real time      1.7922

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.5950489E-05  (-0.6301580E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4481376 magnetization 

 Broyden mixing:
  rms(total) = 0.46843E-02    rms(broyden)= 0.46480E-02
  rms(prec ) = 0.50283E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1314
  9.2919  4.9421  4.8345  4.8345  2.4828  2.4828  1.7624  1.7624  1.1373  1.1373
  1.0632  1.0632  0.7397  0.7397  0.8638  0.8638  0.8328  0.8328  0.7009  0.7009
  0.4408  0.4408  0.6890  0.6890  0.5487  0.5487  0.6401  0.5494  0.5494  0.3959
  0.3959  0.1578  0.1578  0.1017  0.0881  0.0624  0.0396  0.0396  0.0182  0.0216
  0.0216  0.0280  0.0440  0.0440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42704310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06003670
  PAW double counting   =     19493.50012550   -19162.15970295
  entropy T*S    EENTRO =        -0.51319461
  eigenvalues    EBANDS =     -2269.70140179
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30862837 eV

  energy without entropy =     -189.79543376  energy(sigma->0) =     -190.13756350


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0286
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6751: real time      1.6753
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.7484: real time      1.7568

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1997378E-05  (-0.6223144E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4492530 magnetization 

 Broyden mixing:
  rms(total) = 0.50866E-02    rms(broyden)= 0.50540E-02
  rms(prec ) = 0.55398E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1513
 10.2847  4.9267  4.9267  4.9295  1.8185  1.8185  1.5235  1.1443  1.1443  1.0365
  1.0365  0.8357  0.8357  0.7722  0.7722  0.8403  0.5125  0.5125  0.7070  0.6814
  0.6814  0.6198  0.6198  0.5773  0.5773  0.4488  0.2244  0.2244  0.1406  0.1406
  0.1781  0.1781  0.0154  0.0154  0.0369  0.0369  0.0873  0.0616  0.0616  0.0689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42715584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06003132
  PAW double counting   =     19493.50141314   -19162.16056551
  entropy T*S    EENTRO =        -0.51249903
  eigenvalues    EBANDS =     -2269.70240234
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30862637 eV

  energy without entropy =     -189.79612734  energy(sigma->0) =     -190.13779336


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6645: real time      1.6648
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7375: real time      1.7490

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5444690E-05  (-0.5964557E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4481158 magnetization 

 Broyden mixing:
  rms(total) = 0.45898E-02    rms(broyden)= 0.45546E-02
  rms(prec ) = 0.49189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1546
 10.4296  4.9202  4.9433  4.9433  2.0924  2.0924  1.3993  1.2069  1.2069  1.0475
  1.0475  0.8471  0.8471  0.7693  0.7693  0.5252  0.5252  0.7771  0.7771  0.6847
  0.6847  0.6556  0.6556  0.5900  0.5900  0.4475  0.4475  0.1950  0.1950  0.1923
  0.1923  0.1771  0.0152  0.0195  0.0195  0.0960  0.0892  0.0419  0.0616  0.0616
  0.0600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42672191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06005771
  PAW double counting   =     19493.50269577   -19162.16248159
  entropy T*S    EENTRO =        -0.51320318
  eigenvalues    EBANDS =     -2269.70151961
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30862093 eV

  energy without entropy =     -189.79541774  energy(sigma->0) =     -190.13755320


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0342
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6925: real time      1.6936
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.7679: real time      1.7812

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1988163E-05  (-0.5892718E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4492050 magnetization 

 Broyden mixing:
  rms(total) = 0.49412E-02    rms(broyden)= 0.49093E-02
  rms(prec ) = 0.53911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1466
 10.3055  5.0248  5.0248  4.9211  2.1907  2.1907  1.3902  1.1056  1.1056  1.1552
  1.1552  0.8799  0.8799  0.7729  0.7729  0.6232  0.6232  0.7658  0.7464  0.7464
  0.6517  0.6377  0.6377  0.6040  0.6040  0.3195  0.3195  0.4268  0.3592  0.3592
  0.1476  0.1476  0.1397  0.0147  0.0215  0.0215  0.0323  0.0871  0.0529  0.0625
  0.0625  0.0675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42685050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06005243
  PAW double counting   =     19493.50260539   -19162.16198483
  entropy T*S    EENTRO =        -0.51252634
  eigenvalues    EBANDS =     -2269.70246699
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30861894 eV

  energy without entropy =     -189.79609260  energy(sigma->0) =     -190.13777683


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7123: real time      1.7124
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.7855: real time      1.7974

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4925230E-05  (-0.5655413E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4480951 magnetization 

 Broyden mixing:
  rms(total) = 0.45497E-02    rms(broyden)= 0.45159E-02
  rms(prec ) = 0.49007E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1441
 10.4850  5.0409  5.0409  4.9241  2.2131  2.2131  1.4277  1.1155  1.1155  1.1498
  1.1498  0.8629  0.8629  0.8000  0.8000  0.7099  0.7099  0.8154  0.7828  0.7828
  0.6740  0.6740  0.6870  0.5710  0.5710  0.4324  0.4324  0.4379  0.4379  0.2692
  0.1517  0.1517  0.1663  0.0973  0.0973  0.0164  0.0209  0.0209  0.0326  0.0649
  0.0649  0.0553  0.0674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42699462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06007912
  PAW double counting   =     19493.50645325   -19162.16644298
  entropy T*S    EENTRO =        -0.51322206
  eigenvalues    EBANDS =     -2269.70103860
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30861401 eV

  energy without entropy =     -189.79539195  energy(sigma->0) =     -190.13753999


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0230: real time      0.0351
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6649: real time      1.6649
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6933: real time      1.7054

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1866505E-05  (-0.5595977E-04)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4480951 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5235.24033932
  -Hartree energ DENC   =    -11557.42653916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06006943
  PAW double counting   =     19493.50235724   -19162.16188422
  entropy T*S    EENTRO =        -0.51254576
  eigenvalues    EBANDS =     -2269.70262155
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.30861215 eV

  energy without entropy =     -189.79606638  energy(sigma->0) =     -190.13776356


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.9114       2 -81.9143       3 -81.8629       4 -81.9141       5 -81.9394
       6 -81.8645       7 -81.8155       8 -81.8310       9 -81.8695      10 -81.8212
      11 -81.8442      12 -81.8924      13 -88.5954      14 -88.5276      15 -89.7683
      16 -88.5656      17 -88.5829      18 -89.7835      19 -88.5288      20 -88.5474
      21 -89.5233      22 -88.5687      23 -88.5200      24 -89.5445      25 -89.1448
      26 -88.9638      27 -88.7601      28 -89.1403      29 -88.9372      30 -88.7337
 
 
 
 E-fermi :   2.5516     XC(G=0):  -6.8192     alpha+bet : -7.7536

 Fermi energy:         2.5516188113

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7002      2.00000
      2     -32.6630      2.00000
      3     -32.6520      2.00000
      4     -32.6452      2.00000
      5     -32.6408      2.00000
      6     -32.5247      2.00000
      7     -32.5148      2.00000
      8     -32.4330      2.00000
      9     -32.3162      2.00000
     10     -32.3091      2.00000
     11     -32.2496      2.00000
     12     -32.1783      2.00000
     13     -16.1345      2.00000
     14     -16.0745      2.00000
     15     -15.9653      2.00000
     16     -15.9230      2.00000
     17     -15.8240      2.00000
     18     -15.7908      2.00000
     19     -15.7742      2.00000
     20     -15.7531      2.00000
     21     -15.6957      2.00000
     22     -15.6924      2.00000
     23     -15.6531      2.00000
     24     -15.5879      2.00000
     25     -15.5824      2.00000
     26     -15.5697      2.00000
     27     -15.5536      2.00000
     28     -15.5190      2.00000
     29     -15.5064      2.00000
     30     -15.4704      2.00000
     31     -15.4482      2.00000
     32     -15.4332      2.00000
     33     -15.3883      2.00000
     34     -15.3689      2.00000
     35     -15.3520      2.00000
     36     -15.3308      2.00000
     37     -15.3262      2.00000
     38     -15.3019      2.00000
     39     -15.2754      2.00000
     40     -15.2481      2.00000
     41     -15.2284      2.00000
     42     -15.1983      2.00000
     43     -15.1918      2.00000
     44     -15.1567      2.00000
     45     -15.0874      2.00000
     46     -15.0279      2.00000
     47     -15.0077      2.00000
     48     -14.8301      2.00000
     49     -10.6235      2.00000
     50     -10.4885      2.00000
     51     -10.2912      2.00000
     52     -10.2579      2.00000
     53     -10.0016      2.00000
     54      -9.8568      2.00000
     55      -9.7192      2.00000
     56      -9.6727      2.00000
     57      -9.6423      2.00000
     58      -9.5361      2.00000
     59      -9.4860      2.00000
     60      -9.2409      2.00000
     61      -9.1842      2.00000
     62      -9.1393      2.00000
     63      -9.0847      2.00000
     64      -9.0632      2.00000
     65      -8.9165      2.00000
     66      -8.8435      2.00000
     67      -2.5030      2.00000
     68      -2.4216      2.00000
     69      -2.2738      2.00000
     70      -2.2049      2.00000
     71      -1.9802      2.00000
     72      -1.9253      2.00000
     73      -1.7761      2.00000
     74      -1.7234      2.00000
     75      -1.6876      2.00000
     76      -1.6212      2.00000
     77      -1.5029      2.00000
     78      -1.4317      2.00000
     79      -1.3169      2.00000
     80      -1.1919      2.00000
     81      -1.1858      2.00000
     82      -1.1180      2.00000
     83      -1.0805      2.00000
     84      -0.9729      2.00000
     85      -0.9159      2.00000
     86      -0.8959      2.00000
     87      -0.7260      2.00000
     88      -0.6795      2.00000
     89      -0.6590      2.00000
     90      -0.6205      2.00000
     91      -0.5899      2.00000
     92      -0.5460      2.00000
     93      -0.4827      2.00000
     94      -0.4485      2.00000
     95      -0.4101      2.00000
     96      -0.3008      2.00000
     97      -0.2733      2.00000
     98      -0.2258      2.00000
     99      -0.1632      2.00000
    100      -0.1398      2.00000
    101      -0.1119      2.00000
    102      -0.0104      2.00000
    103       0.0615      2.00000
    104       0.0956      2.00000
    105       0.1041      2.00000
    106       0.1326      2.00000
    107       0.2246      2.00000
    108       0.2741      2.00000
    109       0.2895      2.00000
    110       0.3135      2.00000
    111       0.3296      2.00000
    112       0.3533      2.00000
    113       0.4600      2.00000
    114       0.4862      2.00000
    115       0.5120      2.00000
    116       0.6868      2.00000
    117       0.7469      2.00000
    118       0.7567      2.00000
    119       1.1378      2.00000
    120       1.2536      2.00000
    121       2.1749      2.02285
    122       2.5145      1.30844
    123       2.5242      1.22934
    124       2.5438      1.06578
    125       2.5651      0.88592
    126       2.6048      0.56673
    127       2.6086      0.53877
    128       2.6120      0.51425
    129       2.6201      0.45658
    130       2.6216      0.44626
    131       2.6311      0.38271
    132       2.6417      0.31678
    133       2.6495      0.27173
    134       2.6515      0.26048
    135       2.6534      0.25019
    136       2.6538      0.24784
    137       2.6575      0.22821
    138       2.6684      0.17488
    139       2.6759      0.14122
    140       2.6818      0.11693
    141       2.6854      0.10293
    142       2.6866      0.09850
    143       2.6968      0.06274
    144       2.7013      0.04872
    145       2.7029      0.04403
    146       2.7112      0.02092
    147       2.7135      0.01507
    148       2.7171      0.00650
    149       2.7254     -0.01119
    150       2.7256     -0.01175
    151       2.7283     -0.01682
    152       2.7341     -0.02705

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6967      2.00000
      2     -32.6660      2.00000
      3     -32.6521      2.00000
      4     -32.6457      2.00000
      5     -32.6409      2.00000
      6     -32.5223      2.00000
      7     -32.5150      2.00000
      8     -32.4354      2.00000
      9     -32.3164      2.00000
     10     -32.3092      2.00000
     11     -32.2461      2.00000
     12     -32.1821      2.00000
     13     -16.1143      2.00000
     14     -16.0548      2.00000
     15     -15.9756      2.00000
     16     -15.9389      2.00000
     17     -15.7975      2.00000
     18     -15.7770      2.00000
     19     -15.7493      2.00000
     20     -15.7398      2.00000
     21     -15.6798      2.00000
     22     -15.6521      2.00000
     23     -15.6315      2.00000
     24     -15.6137      2.00000
     25     -15.5889      2.00000
     26     -15.5713      2.00000
     27     -15.5515      2.00000
     28     -15.5234      2.00000
     29     -15.5070      2.00000
     30     -15.4747      2.00000
     31     -15.4391      2.00000
     32     -15.4250      2.00000
     33     -15.4033      2.00000
     34     -15.3812      2.00000
     35     -15.3514      2.00000
     36     -15.3403      2.00000
     37     -15.3231      2.00000
     38     -15.3025      2.00000
     39     -15.2716      2.00000
     40     -15.2513      2.00000
     41     -15.2362      2.00000
     42     -15.2029      2.00000
     43     -15.1939      2.00000
     44     -15.1829      2.00000
     45     -15.1071      2.00000
     46     -15.0585      2.00000
     47     -15.0092      2.00000
     48     -14.8980      2.00000
     49     -10.5654      2.00000
     50     -10.4748      2.00000
     51     -10.2709      2.00000
     52     -10.2492      2.00000
     53      -9.9739      2.00000
     54      -9.8738      2.00000
     55      -9.7171      2.00000
     56      -9.6697      2.00000
     57      -9.5799      2.00000
     58      -9.4939      2.00000
     59      -9.4482      2.00000
     60      -9.2840      2.00000
     61      -9.2314      2.00000
     62      -9.1656      2.00000
     63      -9.0946      2.00000
     64      -9.0594      2.00000
     65      -8.9584      2.00000
     66      -8.8918      2.00000
     67      -2.5136      2.00000
     68      -2.4695      2.00000
     69      -2.2083      2.00000
     70      -2.1818      2.00000
     71      -2.0149      2.00000
     72      -1.9058      2.00000
     73      -1.7877      2.00000
     74      -1.7582      2.00000
     75      -1.7072      2.00000
     76      -1.6510      2.00000
     77      -1.4705      2.00000
     78      -1.4417      2.00000
     79      -1.2962      2.00000
     80      -1.2888      2.00000
     81      -1.1891      2.00000
     82      -1.1586      2.00000
     83      -1.1157      2.00000
     84      -1.0141      2.00000
     85      -0.8881      2.00000
     86      -0.8471      2.00000
     87      -0.7308      2.00000
     88      -0.7220      2.00000
     89      -0.6821      2.00000
     90      -0.6490      2.00000
     91      -0.6388      2.00000
     92      -0.5762      2.00000
     93      -0.5108      2.00000
     94      -0.4761      2.00000
     95      -0.3791      2.00000
     96      -0.3229      2.00000
     97      -0.2620      2.00000
     98      -0.1859      2.00000
     99      -0.1590      2.00000
    100      -0.1206      2.00000
    101      -0.0516      2.00000
    102       0.0166      2.00000
    103       0.0211      2.00000
    104       0.0720      2.00000
    105       0.1295      2.00000
    106       0.1707      2.00000
    107       0.2000      2.00000
    108       0.2417      2.00000
    109       0.2718      2.00000
    110       0.3185      2.00000
    111       0.3347      2.00000
    112       0.3844      2.00000
    113       0.5107      2.00000
    114       0.5280      2.00000
    115       0.6577      2.00000
    116       0.7059      2.00000
    117       0.7475      2.00000
    118       0.8334      2.00000
    119       1.0936      2.00000
    120       1.2173      2.00000
    121       2.2995      2.07053
    122       2.4872      1.51522
    123       2.5062      1.37391
    124       2.5661      0.87781
    125       2.5745      0.80797
    126       2.5937      0.65271
    127       2.6012      0.59429
    128       2.6119      0.51441
    129       2.6174      0.47535
    130       2.6269      0.41050
    131       2.6353      0.35596
    132       2.6406      0.32299
    133       2.6468      0.28664
    134       2.6500      0.26849
    135       2.6555      0.23889
    136       2.6602      0.21444
    137       2.6665      0.18345
    138       2.6708      0.16383
    139       2.6733      0.15236
    140       2.6762      0.14003
    141       2.6857      0.10162
    142       2.6881      0.09302
    143       2.6928      0.07608
    144       2.6978      0.05950
    145       2.7013      0.04881
    146       2.7045      0.03925
    147       2.7114      0.02041
    148       2.7136      0.01494
    149       2.7205     -0.00111
    150       2.7207     -0.00148
    151       2.7252     -0.01095
    152       2.7301     -0.02003

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6923      2.00000
      2     -32.6699      2.00000
      3     -32.6521      2.00000
      4     -32.6459      2.00000
      5     -32.6409      2.00000
      6     -32.5195      2.00000
      7     -32.5154      2.00000
      8     -32.4379      2.00000
      9     -32.3164      2.00000
     10     -32.3092      2.00000
     11     -32.2421      2.00000
     12     -32.1861      2.00000
     13     -16.0738      2.00000
     14     -16.0664      2.00000
     15     -15.9679      2.00000
     16     -15.9610      2.00000
     17     -15.7668      2.00000
     18     -15.7604      2.00000
     19     -15.7173      2.00000
     20     -15.6939      2.00000
     21     -15.6770      2.00000
     22     -15.6565      2.00000
     23     -15.6218      2.00000
     24     -15.6033      2.00000
     25     -15.5940      2.00000
     26     -15.5618      2.00000
     27     -15.5537      2.00000
     28     -15.5219      2.00000
     29     -15.4944      2.00000
     30     -15.4821      2.00000
     31     -15.4721      2.00000
     32     -15.4384      2.00000
     33     -15.4045      2.00000
     34     -15.3717      2.00000
     35     -15.3648      2.00000
     36     -15.3406      2.00000
     37     -15.3122      2.00000
     38     -15.2938      2.00000
     39     -15.2802      2.00000
     40     -15.2446      2.00000
     41     -15.2322      2.00000
     42     -15.2143      2.00000
     43     -15.1961      2.00000
     44     -15.1904      2.00000
     45     -15.1391      2.00000
     46     -15.1329      2.00000
     47     -14.9953      2.00000
     48     -14.9677      2.00000
     49     -10.4943      2.00000
     50     -10.4720      2.00000
     51     -10.2474      2.00000
     52     -10.2464      2.00000
     53      -9.9193      2.00000
     54      -9.9074      2.00000
     55      -9.7101      2.00000
     56      -9.6817      2.00000
     57      -9.4705      2.00000
     58      -9.4120      2.00000
     59      -9.4011      2.00000
     60      -9.3852      2.00000
     61      -9.2675      2.00000
     62      -9.2326      2.00000
     63      -9.0994      2.00000
     64      -9.0855      2.00000
     65      -8.9949      2.00000
     66      -8.9281      2.00000
     67      -2.5269      2.00000
     68      -2.4906      2.00000
     69      -2.1314      2.00000
     70      -2.1118      2.00000
     71      -2.0482      2.00000
     72      -2.0226      2.00000
     73      -1.8199      2.00000
     74      -1.8098      2.00000
     75      -1.6284      2.00000
     76      -1.6083      2.00000
     77      -1.5232      2.00000
     78      -1.5068      2.00000
     79      -1.3438      2.00000
     80      -1.3306      2.00000
     81      -1.1687      2.00000
     82      -1.1503      2.00000
     83      -1.0546      2.00000
     84      -1.0357      2.00000
     85      -0.9365      2.00000
     86      -0.9190      2.00000
     87      -0.8124      2.00000
     88      -0.7976      2.00000
     89      -0.6365      2.00000
     90      -0.6095      2.00000
     91      -0.5915      2.00000
     92      -0.5737      2.00000
     93      -0.5056      2.00000
     94      -0.4712      2.00000
     95      -0.3676      2.00000
     96      -0.3404      2.00000
     97      -0.2534      2.00000
     98      -0.2425      2.00000
     99      -0.1280      2.00000
    100      -0.0875      2.00000
    101      -0.0445      2.00000
    102      -0.0106      2.00000
    103       0.0133      2.00000
    104       0.0374      2.00000
    105       0.1233      2.00000
    106       0.1651      2.00000
    107       0.2340      2.00000
    108       0.2593      2.00000
    109       0.2746      2.00000
    110       0.2863      2.00000
    111       0.4274      2.00000
    112       0.4669      2.00000
    113       0.5281      2.00000
    114       0.5708      2.00000
    115       0.6881      2.00000
    116       0.7081      2.00000
    117       0.8030      2.00000
    118       0.8390      2.00000
    119       1.1142      2.00000
    120       1.1687      2.00000
    121       2.4360      1.81984
    122       2.4509      1.74411
    123       2.5357      1.13438
    124       2.5384      1.11188
    125       2.5754      0.80055
    126       2.5846      0.72503
    127       2.6000      0.60356
    128       2.6023      0.58631
    129       2.6198      0.45856
    130       2.6218      0.44492
    131       2.6316      0.37968
    132       2.6333      0.36885
    133       2.6442      0.30169
    134       2.6462      0.29055
    135       2.6580      0.22572
    136       2.6587      0.22198
    137       2.6686      0.17379
    138       2.6718      0.15935
    139       2.6816      0.11755
    140       2.6839      0.10857
    141       2.6878      0.09403
    142       2.6916      0.08027
    143       2.6944      0.07078
    144       2.6981      0.05877
    145       2.6986      0.05721
    146       2.7011      0.04917
    147       2.7059      0.03517
    148       2.7078      0.02990
    149       2.7132      0.01588
    150       2.7149      0.01182
    151       2.7242     -0.00885
    152       2.7297     -0.01943

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7001      2.00000
      2     -32.6631      2.00000
      3     -32.6520      2.00000
      4     -32.6452      2.00000
      5     -32.6408      2.00000
      6     -32.5247      2.00000
      7     -32.5148      2.00000
      8     -32.4330      2.00000
      9     -32.3162      2.00000
     10     -32.3090      2.00000
     11     -32.2496      2.00000
     12     -32.1783      2.00000
     13     -16.1346      2.00000
     14     -16.0741      2.00000
     15     -15.9652      2.00000
     16     -15.9228      2.00000
     17     -15.8203      2.00000
     18     -15.7780      2.00000
     19     -15.7756      2.00000
     20     -15.7593      2.00000
     21     -15.7146      2.00000
     22     -15.6977      2.00000
     23     -15.6445      2.00000
     24     -15.6132      2.00000
     25     -15.5689      2.00000
     26     -15.5505      2.00000
     27     -15.5245      2.00000
     28     -15.5190      2.00000
     29     -15.5034      2.00000
     30     -15.4937      2.00000
     31     -15.4528      2.00000
     32     -15.4374      2.00000
     33     -15.4256      2.00000
     34     -15.3688      2.00000
     35     -15.3396      2.00000
     36     -15.3390      2.00000
     37     -15.3169      2.00000
     38     -15.2888      2.00000
     39     -15.2564      2.00000
     40     -15.2476      2.00000
     41     -15.2279      2.00000
     42     -15.1947      2.00000
     43     -15.1908      2.00000
     44     -15.1590      2.00000
     45     -15.0913      2.00000
     46     -15.0323      2.00000
     47     -15.0123      2.00000
     48     -14.8301      2.00000
     49     -10.6020      2.00000
     50     -10.5068      2.00000
     51     -10.3104      2.00000
     52     -10.2482      2.00000
     53      -9.9984      2.00000
     54      -9.8581      2.00000
     55      -9.7403      2.00000
     56      -9.6856      2.00000
     57      -9.5774      2.00000
     58      -9.5555      2.00000
     59      -9.4792      2.00000
     60      -9.2507      2.00000
     61      -9.2035      2.00000
     62      -9.1310      2.00000
     63      -9.0719      2.00000
     64      -9.0653      2.00000
     65      -8.9154      2.00000
     66      -8.8483      2.00000
     67      -2.5070      2.00000
     68      -2.4142      2.00000
     69      -2.2705      2.00000
     70      -2.2054      2.00000
     71      -1.9616      2.00000
     72      -1.9351      2.00000
     73      -1.7763      2.00000
     74      -1.7437      2.00000
     75      -1.7232      2.00000
     76      -1.5436      2.00000
     77      -1.4300      2.00000
     78      -1.4025      2.00000
     79      -1.3692      2.00000
     80      -1.3349      2.00000
     81      -1.1623      2.00000
     82      -1.1298      2.00000
     83      -1.0404      2.00000
     84      -1.0035      2.00000
     85      -0.9316      2.00000
     86      -0.8780      2.00000
     87      -0.8069      2.00000
     88      -0.7361      2.00000
     89      -0.6588      2.00000
     90      -0.6436      2.00000
     91      -0.5393      2.00000
     92      -0.5062      2.00000
     93      -0.4328      2.00000
     94      -0.4001      2.00000
     95      -0.3437      2.00000
     96      -0.2870      2.00000
     97      -0.2503      2.00000
     98      -0.2424      2.00000
     99      -0.1992      2.00000
    100      -0.1733      2.00000
    101      -0.0612      2.00000
    102      -0.0014      2.00000
    103       0.0495      2.00000
    104       0.0707      2.00000
    105       0.1217      2.00000
    106       0.2060      2.00000
    107       0.2240      2.00000
    108       0.2340      2.00000
    109       0.2511      2.00000
    110       0.3044      2.00000
    111       0.3074      2.00000
    112       0.3458      2.00000
    113       0.4333      2.00000
    114       0.4771      2.00000
    115       0.5255      2.00000
    116       0.7051      2.00000
    117       0.7372      2.00000
    118       0.7632      2.00000
    119       1.1534      2.00000
    120       1.2285      2.00000
    121       2.1776      2.02376
    122       2.5091      1.35107
    123       2.5207      1.25862
    124       2.5541      0.97868
    125       2.5659      0.87936
    126       2.6051      0.56463
    127       2.6118      0.51551
    128       2.6131      0.50599
    129       2.6184      0.46809
    130       2.6232      0.43531
    131       2.6327      0.37248
    132       2.6424      0.31235
    133       2.6460      0.29168
    134       2.6501      0.26811
    135       2.6520      0.25751
    136       2.6546      0.24387
    137       2.6636      0.19746
    138       2.6652      0.18988
    139       2.6732      0.15302
    140       2.6800      0.12426
    141       2.6863      0.09969
    142       2.6916      0.08037
    143       2.6974      0.06101
    144       2.6996      0.05377
    145       2.7027      0.04441
    146       2.7109      0.02176
    147       2.7119      0.01919
    148       2.7147      0.01217
    149       2.7226     -0.00561
    150       2.7264     -0.01324
    151       2.7284     -0.01704
    152       2.7331     -0.02529

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6967      2.00000
      2     -32.6660      2.00000
      3     -32.6521      2.00000
      4     -32.6456      2.00000
      5     -32.6409      2.00000
      6     -32.5223      2.00000
      7     -32.5150      2.00000
      8     -32.4354      2.00000
      9     -32.3163      2.00000
     10     -32.3091      2.00000
     11     -32.2461      2.00000
     12     -32.1820      2.00000
     13     -16.1143      2.00000
     14     -16.0542      2.00000
     15     -15.9758      2.00000
     16     -15.9389      2.00000
     17     -15.7944      2.00000
     18     -15.7679      2.00000
     19     -15.7613      2.00000
     20     -15.7324      2.00000
     21     -15.6787      2.00000
     22     -15.6633      2.00000
     23     -15.6427      2.00000
     24     -15.6134      2.00000
     25     -15.5937      2.00000
     26     -15.5703      2.00000
     27     -15.5320      2.00000
     28     -15.5233      2.00000
     29     -15.4995      2.00000
     30     -15.4779      2.00000
     31     -15.4423      2.00000
     32     -15.4280      2.00000
     33     -15.4148      2.00000
     34     -15.3850      2.00000
     35     -15.3614      2.00000
     36     -15.3448      2.00000
     37     -15.3114      2.00000
     38     -15.2880      2.00000
     39     -15.2592      2.00000
     40     -15.2460      2.00000
     41     -15.2292      2.00000
     42     -15.2195      2.00000
     43     -15.1907      2.00000
     44     -15.1826      2.00000
     45     -15.1087      2.00000
     46     -15.0621      2.00000
     47     -15.0129      2.00000
     48     -14.8979      2.00000
     49     -10.5519      2.00000
     50     -10.4856      2.00000
     51     -10.2806      2.00000
     52     -10.2439      2.00000
     53      -9.9727      2.00000
     54      -9.8816      2.00000
     55      -9.7157      2.00000
     56      -9.6808      2.00000
     57      -9.5330      2.00000
     58      -9.5288      2.00000
     59      -9.4231      2.00000
     60      -9.2982      2.00000
     61      -9.2485      2.00000
     62      -9.1534      2.00000
     63      -9.0860      2.00000
     64      -9.0646      2.00000
     65      -8.9587      2.00000
     66      -8.8946      2.00000
     67      -2.5172      2.00000
     68      -2.4689      2.00000
     69      -2.1950      2.00000
     70      -2.1837      2.00000
     71      -2.0032      2.00000
     72      -1.9060      2.00000
     73      -1.8047      2.00000
     74      -1.7850      2.00000
     75      -1.7403      2.00000
     76      -1.5473      2.00000
     77      -1.4785      2.00000
     78      -1.4113      2.00000
     79      -1.3522      2.00000
     80      -1.2920      2.00000
     81      -1.2131      2.00000
     82      -1.1843      2.00000
     83      -1.1004      2.00000
     84      -0.9801      2.00000
     85      -0.8979      2.00000
     86      -0.8879      2.00000
     87      -0.7520      2.00000
     88      -0.7315      2.00000
     89      -0.6988      2.00000
     90      -0.6724      2.00000
     91      -0.6180      2.00000
     92      -0.5865      2.00000
     93      -0.4463      2.00000
     94      -0.4173      2.00000
     95      -0.3446      2.00000
     96      -0.3018      2.00000
     97      -0.2486      2.00000
     98      -0.2299      2.00000
     99      -0.1764      2.00000
    100      -0.1270      2.00000
    101      -0.0936      2.00000
    102      -0.0149      2.00000
    103       0.0882      2.00000
    104       0.1376      2.00000
    105       0.1493      2.00000
    106       0.1643      2.00000
    107       0.1954      2.00000
    108       0.2454      2.00000
    109       0.2596      2.00000
    110       0.2777      2.00000
    111       0.3410      2.00000
    112       0.3523      2.00000
    113       0.4790      2.00000
    114       0.5178      2.00000
    115       0.6569      2.00000
    116       0.7018      2.00000
    117       0.7465      2.00000
    118       0.8374      2.00000
    119       1.1226      2.00000
    120       1.2136      2.00000
    121       2.3007      2.07065
    122       2.4922      1.47918
    123       2.5023      1.40399
    124       2.5653      0.88446
    125       2.5744      0.80851
    126       2.5938      0.65132
    127       2.6017      0.59023
    128       2.6151      0.49157
    129       2.6182      0.46942
    130       2.6299      0.39042
    131       2.6331      0.36950
    132       2.6440      0.30314
    133       2.6456      0.29353
    134       2.6510      0.26310
    135       2.6562      0.23525
    136       2.6583      0.22410
    137       2.6644      0.19382
    138       2.6712      0.16200
    139       2.6739      0.14990
    140       2.6817      0.11716
    141       2.6837      0.10960
    142       2.6872      0.09614
    143       2.6945      0.07035
    144       2.6970      0.06221
    145       2.7030      0.04352
    146       2.7047      0.03875
    147       2.7065      0.03354
    148       2.7133      0.01565
    149       2.7154      0.01045
    150       2.7208     -0.00170
    151       2.7260     -0.01245
    152       2.7333     -0.02561

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6923      2.00000
      2     -32.6699      2.00000
      3     -32.6521      2.00000
      4     -32.6459      2.00000
      5     -32.6409      2.00000
      6     -32.5194      2.00000
      7     -32.5154      2.00000
      8     -32.4378      2.00000
      9     -32.3164      2.00000
     10     -32.3091      2.00000
     11     -32.2421      2.00000
     12     -32.1861      2.00000
     13     -16.0735      2.00000
     14     -16.0660      2.00000
     15     -15.9684      2.00000
     16     -15.9610      2.00000
     17     -15.7652      2.00000
     18     -15.7581      2.00000
     19     -15.7124      2.00000
     20     -15.6899      2.00000
     21     -15.6815      2.00000
     22     -15.6598      2.00000
     23     -15.6242      2.00000
     24     -15.6091      2.00000
     25     -15.6042      2.00000
     26     -15.5699      2.00000
     27     -15.5379      2.00000
     28     -15.5245      2.00000
     29     -15.4951      2.00000
     30     -15.4888      2.00000
     31     -15.4656      2.00000
     32     -15.4357      2.00000
     33     -15.4048      2.00000
     34     -15.3698      2.00000
     35     -15.3558      2.00000
     36     -15.3463      2.00000
     37     -15.3050      2.00000
     38     -15.2928      2.00000
     39     -15.2776      2.00000
     40     -15.2498      2.00000
     41     -15.2270      2.00000
     42     -15.2203      2.00000
     43     -15.1941      2.00000
     44     -15.1912      2.00000
     45     -15.1393      2.00000
     46     -15.1347      2.00000
     47     -14.9968      2.00000
     48     -14.9685      2.00000
     49     -10.4937      2.00000
     50     -10.4713      2.00000
     51     -10.2474      2.00000
     52     -10.2468      2.00000
     53      -9.9216      2.00000
     54      -9.9103      2.00000
     55      -9.7088      2.00000
     56      -9.6816      2.00000
     57      -9.4654      2.00000
     58      -9.4163      2.00000
     59      -9.3899      2.00000
     60      -9.3862      2.00000
     61      -9.2763      2.00000
     62      -9.2326      2.00000
     63      -9.0979      2.00000
     64      -9.0839      2.00000
     65      -8.9964      2.00000
     66      -8.9292      2.00000
     67      -2.5302      2.00000
     68      -2.4928      2.00000
     69      -2.1417      2.00000
     70      -2.1232      2.00000
     71      -2.0372      2.00000
     72      -2.0041      2.00000
     73      -1.8137      2.00000
     74      -1.8074      2.00000
     75      -1.6453      2.00000
     76      -1.6305      2.00000
     77      -1.4832      2.00000
     78      -1.4592      2.00000
     79      -1.3543      2.00000
     80      -1.3463      2.00000
     81      -1.2002      2.00000
     82      -1.1623      2.00000
     83      -1.0174      2.00000
     84      -0.9805      2.00000
     85      -0.9271      2.00000
     86      -0.9125      2.00000
     87      -0.8676      2.00000
     88      -0.8501      2.00000
     89      -0.7182      2.00000
     90      -0.7027      2.00000
     91      -0.5476      2.00000
     92      -0.5315      2.00000
     93      -0.4829      2.00000
     94      -0.4650      2.00000
     95      -0.3589      2.00000
     96      -0.3359      2.00000
     97      -0.2016      2.00000
     98      -0.1887      2.00000
     99      -0.1092      2.00000
    100      -0.1027      2.00000
    101      -0.0429      2.00000
    102      -0.0008      2.00000
    103       0.0153      2.00000
    104       0.0422      2.00000
    105       0.0806      2.00000
    106       0.1185      2.00000
    107       0.2362      2.00000
    108       0.2410      2.00000
    109       0.3508      2.00000
    110       0.3797      2.00000
    111       0.3996      2.00000
    112       0.4315      2.00000
    113       0.4719      2.00000
    114       0.5135      2.00000
    115       0.6956      2.00000
    116       0.7145      2.00000
    117       0.8106      2.00000
    118       0.8442      2.00000
    119       1.1203      2.00000
    120       1.1757      2.00000
    121       2.4383      1.80881
    122       2.4559      1.71637
    123       2.5311      1.17238
    124       2.5345      1.14449
    125       2.5767      0.78920
    126       2.5923      0.66312
    127       2.5946      0.64511
    128       2.6002      0.60235
    129       2.6194      0.46127
    130       2.6222      0.44217
    131       2.6302      0.38816
    132       2.6365      0.34809
    133       2.6477      0.28144
    134       2.6496      0.27111
    135       2.6548      0.24243
    136       2.6594      0.21834
    137       2.6725      0.15592
    138       2.6736      0.15124
    139       2.6799      0.12439
    140       2.6808      0.12088
    141       2.6874      0.09540
    142       2.6923      0.07781
    143       2.6936      0.07345
    144       2.6964      0.06412
    145       2.7026      0.04468
    146       2.7048      0.03836
    147       2.7085      0.02808
    148       2.7094      0.02571
    149       2.7103      0.02334
    150       2.7158      0.00948
    151       2.7239     -0.00835
    152       2.7275     -0.01536


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.376 -18.254   0.050  -0.123   0.045  -0.031   0.073  -0.027
-18.254   9.387  -0.024   0.059  -0.021   0.019  -0.046   0.016
  0.050  -0.024  13.403   0.001   0.002  -6.388  -0.001  -0.001
 -0.123   0.059   0.001  13.395   0.001  -0.001  -6.371  -0.002
  0.045  -0.021   0.002   0.001  13.392  -0.001  -0.002  -6.374
 -0.031   0.019  -6.388  -0.001  -0.001  14.259   0.002   0.003
  0.073  -0.046  -0.001  -6.371  -0.002   0.002  14.243   0.002
 -0.027   0.016  -0.001  -0.002  -6.374   0.003   0.002  14.244
  0.003   0.000   0.017  -0.002   0.015  -0.007   0.000  -0.008
  0.001  -0.000  -0.037   0.015  -0.002   0.016  -0.008   0.000
 -0.000   0.000  -0.009  -0.047  -0.009   0.005   0.020   0.004
  0.000  -0.000  -0.002   0.014  -0.039   0.000  -0.007   0.017
 -0.004   0.001  -0.017  -0.001   0.013   0.009   0.000  -0.006
 -0.005  -0.000  -0.031   0.003  -0.028   0.016  -0.001   0.016
 -0.003   0.000   0.071  -0.030   0.003  -0.035   0.016  -0.001
  0.002  -0.001   0.018   0.089   0.017  -0.010  -0.043  -0.008
 -0.001   0.000   0.003  -0.026   0.074  -0.001   0.014  -0.036
  0.009  -0.002   0.032   0.002  -0.024  -0.018  -0.001   0.012
  0.000  -0.000  -0.003   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.001   0.001   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.002   0.004   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.008  -0.002   0.001   0.000   0.001
  0.000   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.001  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.003   0.001  -0.003   0.003  -0.001  -0.001
  0.002   0.000   0.002   0.001   0.001   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.002   0.004   0.004   0.001  -0.001
  0.002  -0.001  -0.000  -0.008  -0.002   0.001   0.000   0.001
  0.000   0.000   0.004   0.005  -0.007  -0.001  -0.002   0.001
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.001  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.986  -0.037   0.003  -0.008   0.003  -0.000  -0.006   0.001   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.037   0.582   0.008  -0.140   0.036  -0.001   0.025  -0.006  -0.020  -0.035  -0.066   0.053  -0.039  -0.004  -0.008  -0.010
  0.003   0.008   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.015  -0.078   0.012  -0.033   0.017  -0.001  -0.006   0.002
 -0.008  -0.140  -0.003   2.005   0.003   0.002   0.004  -0.002  -0.032   0.009  -0.085  -0.004  -0.001  -0.004  -0.001  -0.006
  0.003   0.036  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.006  -0.032  -0.034  -0.077   0.035  -0.001  -0.004  -0.002
 -0.000  -0.001  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.006   0.019  -0.004   0.012  -0.004  -0.001   0.003  -0.001
 -0.006   0.025   0.002   0.004  -0.002  -0.001   0.004   0.001   0.012  -0.006   0.020   0.004   0.000   0.002  -0.001   0.003
  0.001  -0.006   0.005  -0.002  -0.006  -0.001   0.001   0.006  -0.002   0.012   0.012   0.019  -0.009  -0.000   0.002   0.002
  0.008  -0.020   0.015  -0.032   0.006  -0.006   0.012  -0.002   0.352  -0.039   0.111   0.032   0.017   0.051  -0.007   0.019
  0.004  -0.035  -0.078   0.009  -0.032   0.019  -0.006   0.012  -0.039   0.339  -0.036   0.109   0.051  -0.007   0.050  -0.005
  0.012  -0.066   0.012  -0.085  -0.034  -0.004   0.020   0.012   0.111  -0.036   0.337   0.027   0.038   0.020  -0.005   0.046
 -0.005   0.053  -0.033  -0.004  -0.077   0.012   0.004   0.019   0.032   0.109   0.027   0.319   0.063   0.003   0.018   0.005
  0.001  -0.039   0.017  -0.001   0.035  -0.004   0.000  -0.009   0.017   0.051   0.038   0.063   0.474   0.003   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.007   0.020   0.003   0.003   0.008  -0.001   0.003
  0.001  -0.008  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.007   0.050  -0.005   0.018   0.010  -0.001   0.008  -0.001
  0.001  -0.010   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.005   0.046   0.005   0.005   0.003  -0.001   0.007
 -0.000   0.008  -0.004  -0.002  -0.006   0.002   0.001   0.003   0.003   0.018   0.005   0.046   0.011   0.000   0.003   0.001
 -0.002  -0.006   0.004   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.011   0.066   0.001   0.002   0.001
 -0.013   0.061  -0.023   0.026  -0.074   0.015  -0.014   0.010  -0.116   0.025  -0.153  -0.122  -0.272  -0.018   0.002  -0.022
  0.033  -0.409  -0.003  -0.015  -0.004   0.017  -0.031  -0.003  -0.307   0.098  -0.150  -0.003   0.056  -0.048   0.019  -0.022
 -0.006   0.182  -0.147  -0.029   0.078   0.022   0.014  -0.039   0.031  -0.360   0.038  -0.236  -0.246   0.006  -0.061   0.007
  0.001   0.087   0.025  -0.148  -0.022  -0.009   0.017   0.001   0.154  -0.027  -0.111  -0.044  -0.034   0.023  -0.007  -0.017
  0.021  -0.226   0.081   0.059  -0.127  -0.040  -0.012   0.014  -0.048  -0.246  -0.008  -0.374  -0.270  -0.006  -0.039  -0.001
  0.002   0.018   0.058   0.001   0.077  -0.027   0.003  -0.027   0.050  -0.238  -0.013  -0.209  -0.224   0.007  -0.040  -0.001
 -0.018   0.001   0.132   0.036   0.000  -0.032  -0.019  -0.000  -0.161   0.185  -0.143   0.033   0.441  -0.028   0.032  -0.020
  0.013  -0.045   0.041  -0.030   0.085  -0.022   0.015  -0.013   0.169  -0.011   0.158   0.142   0.291   0.022  -0.000   0.024
 -0.037   0.445   0.006   0.006  -0.004  -0.018   0.035   0.006   0.334  -0.123   0.175   0.003  -0.054   0.054  -0.022   0.025
  0.007  -0.193   0.175   0.037  -0.094  -0.031  -0.017   0.045  -0.004   0.428  -0.069   0.274   0.254  -0.004   0.071  -0.009
 -0.001  -0.074  -0.026   0.164   0.029   0.009  -0.021  -0.003  -0.184   0.037   0.145   0.037   0.027  -0.027   0.008   0.022
 -0.023   0.257  -0.094  -0.064   0.143   0.044   0.012  -0.017   0.077   0.271  -0.036   0.435   0.303   0.008   0.044  -0.002
 -0.002  -0.012  -0.067   0.002  -0.091   0.029  -0.004   0.031  -0.038   0.287   0.002   0.250   0.229  -0.007   0.046   0.000
  0.019   0.000  -0.150  -0.041  -0.003   0.037   0.021   0.002   0.210  -0.203   0.139  -0.017  -0.539   0.033  -0.035   0.021


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0449: real time      0.0449
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7669: real time      0.7753
    STRESS:  cpu time      1.0817: real time      1.0925
    FORCOR:  cpu time      0.0208: real time      0.0209
    FORHAR:  cpu time      0.0063: real time      0.0063
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4637.54569  4276.03116-14148.86257   -10.01380    -5.07422   233.42185
  Hartree  9483.01803  9163.36894 -7088.89548    -7.99355    -4.20475   104.11683
  E(xc)   -1030.20637 -1030.81800 -1033.74547    -0.03254    -0.02205     0.79367
  Local  -19075.53799-18383.71569 16301.13014    18.27099     9.00860  -337.86720
  n-local  2081.51439  2084.88769  2094.06207    -0.00991     0.20046    -4.28576
  augment  -543.95459  -540.49747  -539.66349     0.10702     0.13730    -0.34245
  Kinetic  3924.06381  3899.44555  3897.23727     0.46095     0.23542     6.85730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.84637   -17.58717    -5.02689     0.78915     0.28077     2.69423
  in kB     -12.57433   -22.45973    -6.41960     1.00779     0.35856     3.44067
  external pressure =      -13.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.592E+02 -.947E+02 0.623E+03   0.569E+02 0.925E+02 -.617E+03   0.198E+01 0.274E+01 -.555E+01   0.111E-02 0.663E-02 -.360E-02
   -.103E+03 -.167E+03 -.597E+03   0.988E+02 0.166E+03 0.593E+03   0.432E+01 0.709E+00 0.488E+01   0.590E-03 0.354E-02 0.105E-01
   0.963E+02 -.110E+03 -.207E+02   -.936E+02 0.110E+03 0.179E+02   -.264E+01 -.829E+00 0.272E+01   -.173E-02 -.310E-02 0.767E-02
   -.555E+02 0.837E+02 0.614E+03   0.530E+02 -.818E+02 -.608E+03   0.215E+01 -.249E+01 -.531E+01   0.395E-03 0.917E-03 0.155E-01
   -.981E+02 0.148E+03 -.605E+03   0.939E+02 -.148E+03 0.600E+03   0.415E+01 -.194E+00 0.513E+01   0.811E-02 0.215E-01 0.271E-01
   0.974E+02 0.106E+03 -.179E+02   -.946E+02 -.107E+03 0.154E+02   -.291E+01 0.113E+01 0.224E+01   -.172E-02 -.101E-01 0.313E-01
   0.146E+02 -.155E+02 0.666E+03   -.138E+02 0.143E+02 -.660E+03   -.767E+00 0.726E+00 -.582E+01   -.154E-02 -.141E-01 0.121E-02
   0.275E+02 0.377E+02 -.542E+03   -.263E+02 -.375E+02 0.537E+03   -.166E+01 0.256E+00 0.483E+01   -.208E-02 -.226E-01 0.116E-01
   0.204E+02 0.255E+02 -.402E+02   -.207E+02 -.244E+02 0.372E+02   0.342E+00 -.137E+01 0.328E+01   -.336E-02 0.224E-01 0.141E-01
   0.230E+02 0.404E+02 0.657E+03   -.220E+02 -.391E+02 -.651E+03   -.105E+01 -.102E+01 -.545E+01   0.928E-03 -.100E-01 0.633E-02
   0.104E+02 -.206E+02 -.546E+03   -.970E+01 0.202E+02 0.541E+03   -.538E+00 0.633E-01 0.570E+01   0.708E-02 -.371E-01 0.147E-01
   0.938E+01 -.360E+02 -.635E+02   -.982E+01 0.351E+02 0.612E+02   0.587E+00 0.102E+01 0.228E+01   0.114E-02 0.202E-01 0.165E-01
   0.461E+01 -.516E+02 0.366E+03   -.389E+01 0.523E+02 -.365E+03   -.213E+00 -.106E+01 -.124E+01   -.136E-02 0.788E-02 -.381E-02
   0.158E+02 -.779E+02 -.348E+03   -.160E+02 0.773E+02 0.347E+03   0.177E+00 0.384E+00 0.142E+00   -.195E-02 0.121E-01 0.842E-02
   0.933E+01 -.186E+01 0.227E+02   -.947E+01 0.171E+01 -.226E+02   0.770E-01 0.102E-01 0.212E+00   -.235E-02 -.982E-02 0.980E-02
   0.201E+02 0.453E+02 0.361E+03   -.189E+02 -.461E+02 -.360E+03   -.103E+01 0.130E+01 -.107E+01   0.324E-03 0.510E-02 -.159E-02
   0.715E+01 0.702E+02 -.346E+03   -.746E+01 -.699E+02 0.345E+03   0.334E+00 0.144E+00 0.505E+00   0.824E-02 0.336E-01 0.138E-01
   0.424E+01 0.152E+02 0.225E+02   -.423E+01 -.150E+02 -.218E+02   0.655E-02 -.351E+00 -.965E+00   0.279E-02 -.102E-01 0.114E-01
   0.511E+02 0.383E+02 0.347E+03   -.521E+02 -.379E+02 -.347E+03   0.148E+01 0.780E-01 0.285E+00   -.176E-02 0.240E-02 0.123E-02
   0.905E+02 0.774E+02 -.363E+03   -.906E+02 -.784E+02 0.363E+03   0.547E+00 0.128E+01 0.904E-02   0.249E-01 -.889E-02 -.371E-03
   -.319E+02 0.368E+02 0.993E+01   0.323E+02 -.374E+02 -.996E+01   -.576E+00 0.817E+00 -.261E+00   0.665E-02 -.177E-01 0.374E-01
   0.530E+02 -.397E+02 0.350E+03   -.539E+02 0.392E+02 -.350E+03   0.145E+01 -.810E-01 -.119E-01   -.270E-02 0.335E-02 -.322E-02
   0.104E+03 -.802E+02 -.364E+03   -.103E+03 0.814E+02 0.363E+03   -.360E+00 -.175E+01 -.201E+00   -.169E-02 -.100E-02 0.455E-02
   -.259E+02 -.380E+02 0.238E+02   0.263E+02 0.385E+02 -.239E+02   -.464E+00 -.610E+00 -.548E-01   -.596E-03 -.364E-02 0.666E-02
   -.582E+02 -.524E+02 -.626E+02   0.579E+02 0.516E+02 0.627E+02   0.283E+00 0.789E+00 -.292E+00   0.276E-02 0.441E-02 0.541E-02
   -.232E+02 -.453E+02 0.306E+03   0.240E+02 0.461E+02 -.305E+03   -.149E+01 -.141E+01 -.123E+01   0.282E-02 -.277E-02 -.937E-03
   -.760E+02 -.724E+02 -.351E+03   0.750E+02 0.716E+02 0.350E+03   0.131E+01 0.831E+00 0.103E+00   0.214E-02 -.817E-02 0.175E-02
   -.490E+02 0.344E+02 -.647E+02   0.488E+02 -.339E+02 0.646E+02   0.145E+00 -.412E+00 0.149E+00   -.127E-01 0.144E-01 0.274E-01
   -.241E+02 0.507E+02 0.301E+03   0.248E+02 -.514E+02 -.301E+03   -.145E+01 0.137E+01 -.113E+01   0.483E-03 -.617E-02 0.397E-02
   -.588E+02 0.924E+02 -.343E+03   0.584E+02 -.910E+02 0.343E+03   0.355E+00 -.164E+01 0.248E+00   -.931E-02 -.242E-01 -.526E-02
 -----------------------------------------------------------------------------------------------
   -.459E+01 -.404E+00 -.439E+01   -.639E-13 -.142E-13 -.227E-12   0.456E+01 0.437E+00 0.413E+01   0.256E-01 -.312E-01 0.270E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.252613      0.596253      0.490194
      1.66754      4.31806      4.43266        -0.000825     -0.072543      0.205029
      5.58800      3.25212      2.33390         0.042588      0.094120     -0.090749
      5.59290     10.85131      0.43811        -0.305027     -0.580887      0.620211
      5.32485     10.90111      4.48536        -0.053579      0.187149     -0.132168
      1.88677     12.08523      2.36107        -0.113614     -0.083017     -0.276265
      0.94817      0.63679      0.43811         0.000426     -0.477022      0.691389
      0.64183      0.56025      4.26701        -0.452469      0.435368      0.032685
      6.41275      7.19024      2.22510        -0.003219     -0.265301      0.313775
      4.66562     14.69641      0.43811        -0.117844      0.288366      0.810765
      4.33037     14.80766      4.25472         0.164173     -0.352989      0.248129
      2.64647      8.15223      2.31585         0.151803      0.132743     -0.025986
      1.06958      7.21918      0.43811         0.499896     -0.383306     -0.257965
      0.93759      6.91992      4.20422         0.006542     -0.156495     -0.153281
      6.16433      0.49689      2.28033        -0.062591     -0.152352      0.337350
      4.78703      8.11402      0.43811         0.168169      0.458840     -0.233980
      4.68089      8.25535      4.17173         0.033517      0.536943      0.095929
      2.42624     14.88518      2.36305         0.024721     -0.073261     -0.221987
      2.71433     10.43072      0.43811         0.526253      0.548423      0.330731
      2.76010     11.74785      4.97205         0.496825      0.269501     -0.269712
      4.73859     12.56607      2.38340        -0.153741      0.225761     -0.251594
      6.43178      4.90248      0.43811         0.486091     -0.521225      0.202266
      6.58843      3.54677      4.95572         0.080051     -0.513486     -0.309180
      0.99614      2.73042      2.31519        -0.053201     -0.076733     -0.145536
      3.55367      5.27125      2.54010        -0.008770      0.004703     -0.144558
      3.75909      2.19525      0.43811        -0.680270     -0.618488     -0.876411
      2.76986      1.66510      5.43676         0.347970      0.021290     -0.181502
      7.30192     10.00452      2.51781        -0.109101      0.116401      0.074200
      0.04164     13.13795      0.43811        -0.660766      0.594541     -0.823061
     -0.86145     13.76780      5.33896        -0.001396     -0.183297     -0.058714
 -----------------------------------------------------------------------------------
    total drift:                               -0.002631      0.001800      0.000545


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.30861215 eV

  energy  without entropy=     -189.79606638  energy(sigma->0) =     -190.13776356
 
 d Force = 0.4731525E-01[ 0.430E-01, 0.517E-01]  d Energy = 0.4784431E-01-0.529E-03
 d Force = 0.6823806E+02[ 0.673E+02, 0.692E+02]  d Ewald  = 0.6825054E+02-0.125E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0254: real time      0.0256


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -9.84637      0.78915      2.69423
      0.78915    -17.58717      0.28077
      2.69423      0.28077     -5.02689
  FORCES: max atom, RMS     0.628762    0.302675
  FORCE total and by dimension    1.657819    0.536943
  Stress total and by dimension   21.153014   17.587166


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0056: real time      0.0176
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1945: real time      0.1948
     LOOP+:  cpu time    143.7871: real time    144.6468


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0211
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.0805: real time      2.0844
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1518: real time      2.1557

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.1693186E+01  (-0.2400554E+02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.1717614 magnetization 

 Broyden mixing:
  rms(total) = 0.28232E+01    rms(broyden)= 0.28232E+01
  rms(prec ) = 0.28302E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11428.67039043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.58890101
  PAW double counting   =     19493.50544556   -19162.16559898
  entropy T*S    EENTRO =        -0.53086404
  eigenvalues    EBANDS =     -2266.02028638
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.61542765 eV

  energy without entropy =     -188.08456361  energy(sigma->0) =     -188.43847297


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0330
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8705: real time      2.8875
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9421: real time      2.9701

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.4626563E+01  (-0.3090446E+01)
 number of electron     252.0000012 magnetization 
 augmentation part      -26.7391646 magnetization 

 Broyden mixing:
  rms(total) = 0.46912E+01    rms(broyden)= 0.46910E+01
  rms(prec ) = 0.63905E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2931
  0.2931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11430.52377738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.53367693
  PAW double counting   =     19864.16771901   -19532.82059699
  entropy T*S    EENTRO =        -0.16992111
  eigenvalues    EBANDS =     -2269.10645692
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.24199085 eV

  energy without entropy =     -193.07206974  energy(sigma->0) =     -193.18535048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9454: real time      2.9474
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0177: real time      3.0304

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.1000488E+02  (-0.4202679E+02)
 number of electron     252.0000008 magnetization 
 augmentation part      -25.8436535 magnetization 

 Broyden mixing:
  rms(total) = 0.32921E+01    rms(broyden)= 0.32916E+01
  rms(prec ) = 0.45515E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3407
  0.5486  0.1328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11425.24875322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.64031383
  PAW double counting   =     19853.02549538   -19522.36584073
  entropy T*S    EENTRO =        -0.29830265
  eigenvalues    EBANDS =     -2283.67715234
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -203.24687414 eV

  energy without entropy =     -202.94857148  energy(sigma->0) =     -203.14743992


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0227: real time      0.0322
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8221: real time      2.8273
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8944: real time      2.9091

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.5106397E+01  (-0.2859161E+02)
 number of electron     251.9999994 magnetization 
 augmentation part      -24.4832471 magnetization 

 Broyden mixing:
  rms(total) = 0.43465E+01    rms(broyden)= 0.43457E+01
  rms(prec ) = 0.57139E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3038
  0.6391  0.1362  0.1362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11435.63292047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.82577871
  PAW double counting   =     19835.59121604   -19506.28306095
  entropy T*S    EENTRO =        -0.12653735
  eigenvalues    EBANDS =     -2277.40511304
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -208.35327146 eV

  energy without entropy =     -208.22673410  energy(sigma->0) =     -208.31109234


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0250: real time      0.0311
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8047: real time      2.8163
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8794: real time      2.8971

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1819556E+01  (-0.2119313E+02)
 number of electron     252.0000010 magnetization 
 augmentation part      -24.2530403 magnetization 

 Broyden mixing:
  rms(total) = 0.43182E+01    rms(broyden)= 0.43176E+01
  rms(prec ) = 0.58969E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2685
  0.6735  0.1366  0.1366  0.1274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11449.11304344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.96574640
  PAW double counting   =     19831.72959266   -19503.88659860
  entropy T*S    EENTRO =        -0.46025660
  eigenvalues    EBANDS =     -2264.08563382
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.17282779 eV

  energy without entropy =     -209.71257119  energy(sigma->0) =     -210.01940892


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0226: real time      0.0296
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7944: real time      2.8483
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8667: real time      2.9275

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.4028444E+01  (-0.1016763E+02)
 number of electron     251.9999979 magnetization 
 augmentation part      -25.9689701 magnetization 

 Broyden mixing:
  rms(total) = 0.63622E+01    rms(broyden)= 0.63618E+01
  rms(prec ) = 0.83381E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2303
  0.6915  0.1408  0.1408  0.1307  0.0474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11453.67112556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05445889
  PAW double counting   =     19827.95224517   -19500.97780120
  entropy T*S    EENTRO =        -0.05756211
  eigenvalues    EBANDS =     -2255.12196493
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -206.14438414 eV

  energy without entropy =     -206.08682203  energy(sigma->0) =     -206.12519677


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0225: real time      0.0330
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9236: real time      2.9261
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9969: real time      3.0099

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.4745912E+01  (-0.7646081E+01)
 number of electron     251.9999992 magnetization 
 augmentation part      -27.2381089 magnetization 

 Broyden mixing:
  rms(total) = 0.48221E+01    rms(broyden)= 0.48219E+01
  rms(prec ) = 0.64891E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2010
  0.6899  0.1520  0.1265  0.1265  0.0554  0.0554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11456.79337125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.07025980
  PAW double counting   =     19824.92760383   -19498.05819862
  entropy T*S    EENTRO =        -0.39868300
  eigenvalues    EBANDS =     -2246.82344894
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -201.39847258 eV

  energy without entropy =     -200.99978958  energy(sigma->0) =     -201.26557824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0309
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8003: real time      2.8008
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8730: real time      2.8825

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.4041378E+01  (-0.4140206E+01)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.8184102 magnetization 

 Broyden mixing:
  rms(total) = 0.37061E+01    rms(broyden)= 0.37059E+01
  rms(prec ) = 0.49933E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1810
  0.6780  0.1567  0.1567  0.0884  0.0718  0.0718  0.0434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11457.52938450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.07232823
  PAW double counting   =     19820.22915994   -19493.32195110
  entropy T*S    EENTRO =        -0.00724715
  eigenvalues    EBANDS =     -2242.47736600
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -197.35709497 eV

  energy without entropy =     -197.34984782  energy(sigma->0) =     -197.35467926


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0228: real time      0.0322
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7565: real time      2.7567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8292: real time      2.8388

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.1797065E+01  (-0.3894003E+01)
 number of electron     251.9999998 magnetization 
 augmentation part      -29.3401197 magnetization 

 Broyden mixing:
  rms(total) = 0.17268E+01    rms(broyden)= 0.17264E+01
  rms(prec ) = 0.22645E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1865
  0.6528  0.2319  0.2319  0.0972  0.0972  0.0688  0.0688  0.0433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11455.53989160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05624081
  PAW double counting   =     19813.56263093   -19486.59769219
  entropy T*S    EENTRO =        -0.21881228
  eigenvalues    EBANDS =     -2242.49987157
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.56003030 eV

  energy without entropy =     -195.34121802  energy(sigma->0) =     -195.48709288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7868: real time      2.7873
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8593: real time      2.8704

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.6577798E+00  (-0.1935825E+01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.5992635 magnetization 

 Broyden mixing:
  rms(total) = 0.26891E+01    rms(broyden)= 0.26887E+01
  rms(prec ) = 0.35119E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1847
  0.6414  0.2852  0.2852  0.1260  0.0731  0.0731  0.0676  0.0676  0.0430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11444.24501390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.96609360
  PAW double counting   =     19789.49299843   -19461.89129126
  entropy T*S    EENTRO =        -0.17617376
  eigenvalues    EBANDS =     -2253.72622917
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.90225046 eV

  energy without entropy =     -194.72607669  energy(sigma->0) =     -194.84352587


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8641: real time      2.8643
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9359: real time      2.9450

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.5261680E+00  (-0.1736472E+01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.2746118 magnetization 

 Broyden mixing:
  rms(total) = 0.36305E+01    rms(broyden)= 0.36302E+01
  rms(prec ) = 0.48347E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1771
  0.6247  0.3215  0.3215  0.1342  0.0835  0.0835  0.0637  0.0637  0.0436  0.0308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11440.27474863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.92134868
  PAW double counting   =     19773.98698859   -19445.93903858
  entropy T*S    EENTRO =        -0.19184077
  eigenvalues    EBANDS =     -2258.60849335
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.42841847 eV

  energy without entropy =     -195.23657770  energy(sigma->0) =     -195.36447154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0227: real time      0.0306
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9764: real time      2.9769
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0489: real time      3.0573

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.1419140E+01  (-0.7089302E+00)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.3180407 magnetization 

 Broyden mixing:
  rms(total) = 0.30797E+01    rms(broyden)= 0.30796E+01
  rms(prec ) = 0.40276E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1670
  0.6252  0.3370  0.3370  0.1304  0.0813  0.0813  0.0708  0.0538  0.0538  0.0331
  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11437.16543888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.89378804
  PAW double counting   =     19764.93583847   -19436.60614003
  entropy T*S    EENTRO =        -0.32880327
  eigenvalues    EBANDS =     -2260.41588816
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.00927822 eV

  energy without entropy =     -193.68047495  energy(sigma->0) =     -193.89967713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0052: real time      3.0366
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0780: real time      3.1194

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.7819266E+00  (-0.4125290E+00)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.7739882 magnetization 

 Broyden mixing:
  rms(total) = 0.19135E+01    rms(broyden)= 0.19133E+01
  rms(prec ) = 0.25301E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1626
  0.6223  0.3532  0.3532  0.1157  0.1157  0.0863  0.0863  0.0528  0.0528  0.0471
  0.0409  0.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11434.98932434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.87894108
  PAW double counting   =     19760.58564550   -19432.11247628
  entropy T*S    EENTRO =        -0.26542863
  eigenvalues    EBANDS =     -2262.00207457
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.22735164 eV

  energy without entropy =     -192.96192301  energy(sigma->0) =     -193.13887543


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0333
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0673: real time      3.0678
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1387: real time      3.1508

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.1750424E+00  (-0.3213076E+00)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.9006405 magnetization 

 Broyden mixing:
  rms(total) = 0.20767E+01    rms(broyden)= 0.20767E+01
  rms(prec ) = 0.28027E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1612
  0.6179  0.3811  0.3811  0.1144  0.0935  0.0935  0.0944  0.0944  0.0626  0.0626
  0.0429  0.0284  0.0284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11433.94091777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.85980682
  PAW double counting   =     19755.89382436   -19427.25752988
  entropy T*S    EENTRO =        -0.23110029
  eigenvalues    EBANDS =     -2263.05375808
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.05230923 eV

  energy without entropy =     -192.82120894  energy(sigma->0) =     -192.97527580


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0228: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8501: real time      2.8507
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9240: real time      2.9341

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.1735237E+00  (-0.2157673E+00)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.7566463 magnetization 

 Broyden mixing:
  rms(total) = 0.18707E+01    rms(broyden)= 0.18705E+01
  rms(prec ) = 0.25695E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1823
  0.5905  0.5256  0.5256  0.1884  0.1884  0.0851  0.0851  0.0918  0.0580  0.0580
  0.0580  0.0405  0.0289  0.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11432.66413502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.82885834
  PAW double counting   =     19749.66356958   -19420.71301735
  entropy T*S    EENTRO =        -0.17911277
  eigenvalues    EBANDS =     -2264.49231393
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.87878555 eV

  energy without entropy =     -192.69967278  energy(sigma->0) =     -192.81908129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6921: real time      2.6926
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7646: real time      2.7754

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.8485380E+00  (-0.2855197E+00)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3279703 magnetization 

 Broyden mixing:
  rms(total) = 0.12913E+01    rms(broyden)= 0.12912E+01
  rms(prec ) = 0.17313E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1981
  0.6034  0.6034  0.5096  0.2816  0.2816  0.1267  0.1267  0.0855  0.0855  0.0578
  0.0578  0.0532  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11428.42683578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.74893142
  PAW double counting   =     19730.89051684   -19401.20097449
  entropy T*S    EENTRO =        -0.34256168
  eigenvalues    EBANDS =     -2268.37668948
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.03024757 eV

  energy without entropy =     -191.68768588  energy(sigma->0) =     -191.91606034


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0319
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time      2.8077: real time      2.8091
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8805: real time      2.8930

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.3188643E+00  (-0.2929305E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.2471155 magnetization 

 Broyden mixing:
  rms(total) = 0.19052E+01    rms(broyden)= 0.19050E+01
  rms(prec ) = 0.25475E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1985
  0.6035  0.6035  0.4194  0.4194  0.3019  0.1414  0.1414  0.1073  0.0854  0.0854
  0.0578  0.0578  0.0537  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11427.25165734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.74135823
  PAW double counting   =     19710.18647167   -19380.23889632
  entropy T*S    EENTRO =        -0.26876795
  eigenvalues    EBANDS =     -2269.55725711
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.71138322 eV

  energy without entropy =     -191.44261528  energy(sigma->0) =     -191.62179391


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0305
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9429: real time      2.9435
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0132: real time      3.0237

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3592062E+00  (-0.2897153E+00)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.1880628 magnetization 

 Broyden mixing:
  rms(total) = 0.16928E+01    rms(broyden)= 0.16925E+01
  rms(prec ) = 0.22760E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2106
  0.6848  0.6848  0.4898  0.3731  0.3731  0.1489  0.1489  0.1348  0.0854  0.0854
  0.1040  0.0578  0.0578  0.0535  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11428.34339344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.74666034
  PAW double counting   =     19704.69944184   -19374.85846057
  entropy T*S    EENTRO =        -0.37289415
  eigenvalues    EBANDS =     -2267.90089665
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.35217702 eV

  energy without entropy =     -190.97928287  energy(sigma->0) =     -191.22787897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0300
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8236: real time      2.8238
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8953: real time      2.9037

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.3017046E+00  (-0.9887883E-01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.2586666 magnetization 

 Broyden mixing:
  rms(total) = 0.11031E+01    rms(broyden)= 0.11030E+01
  rms(prec ) = 0.14087E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2271
  0.7450  0.7450  0.4153  0.4153  0.4226  0.2708  0.2708  0.1334  0.1334  0.0853
  0.0853  0.0976  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11427.32695767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.72148720
  PAW double counting   =     19697.61138351   -19367.52694301
  entropy T*S    EENTRO =        -0.47239803
  eigenvalues    EBANDS =     -2268.73441006
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.05047245 eV

  energy without entropy =     -190.57807442  energy(sigma->0) =     -190.89300644


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0242: real time      0.0346
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8895: real time      2.8927
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9635: real time      2.9772

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.2283536E+00  (-0.4651598E-01)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.3171003 magnetization 

 Broyden mixing:
  rms(total) = 0.97124E+00    rms(broyden)= 0.97120E+00
  rms(prec ) = 0.12423E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2668
  0.9568  0.9568  0.4746  0.4746  0.4165  0.4165  0.3757  0.1887  0.1374  0.1374
  0.0853  0.0853  0.0969  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.72777805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.70421536
  PAW double counting   =     19689.19467462   -19358.95425448
  entropy T*S    EENTRO =        -0.48513121
  eigenvalues    EBANDS =     -2269.23121074
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.82211889 eV

  energy without entropy =     -190.33698768  energy(sigma->0) =     -190.66040849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0229: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5354: real time      2.5355
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.6100: real time      2.6185

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.2869843E+00  (-0.5552713E-01)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.2611305 magnetization 

 Broyden mixing:
  rms(total) = 0.10073E+01    rms(broyden)= 0.10073E+01
  rms(prec ) = 0.13200E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2975
  1.1598  1.1598  0.5231  0.5231  0.4543  0.4543  0.4118  0.2604  0.1968  0.1361
  0.1361  0.0853  0.0853  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.20551200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.67505944
  PAW double counting   =     19673.78544391   -19343.24722736
  entropy T*S    EENTRO =        -0.50108385
  eigenvalues    EBANDS =     -2269.71918029
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.53513454 eV

  energy without entropy =     -190.03405069  energy(sigma->0) =     -190.36810659


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6668: real time      2.6674
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7386: real time      2.7477

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.1555152E+00  (-0.9944307E-01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.2889629 magnetization 

 Broyden mixing:
  rms(total) = 0.65755E+00    rms(broyden)= 0.65742E+00
  rms(prec ) = 0.86937E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2923
  1.1554  1.1554  0.5236  0.5236  0.4805  0.4805  0.3047  0.3047  0.2010  0.2010
  0.1364  0.1364  0.0853  0.0853  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287
  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11425.32436702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.65512173
  PAW double counting   =     19657.62897312   -19326.83916499
  entropy T*S    EENTRO =        -0.44833186
  eigenvalues    EBANDS =     -2270.72921593
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.37961935 eV

  energy without entropy =     -189.93128749  energy(sigma->0) =     -190.23017540


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0236: real time      0.0327
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0934: real time      3.0974
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.1670: real time      3.1801

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.6461511E-02  (-0.5430637E-01)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.3452369 magnetization 

 Broyden mixing:
  rms(total) = 0.59546E+00    rms(broyden)= 0.59544E+00
  rms(prec ) = 0.76633E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3286
  1.3042  1.3042  0.6457  0.6457  0.4706  0.4706  0.4096  0.3777  0.3777  0.2075
  0.2075  0.1361  0.1361  0.0853  0.0853  0.0970  0.0578  0.0578  0.0536  0.0408
  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11425.98023604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.66367553
  PAW double counting   =     19655.87397611   -19325.17734522
  entropy T*S    EENTRO =        -0.49316050
  eigenvalues    EBANDS =     -2269.95035636
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.38608086 eV

  energy without entropy =     -189.89292037  energy(sigma->0) =     -190.22169403


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0298
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8837: real time      2.8849
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9567: real time      2.9659

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.7644093E-01  (-0.6380798E-01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.1870441 magnetization 

 Broyden mixing:
  rms(total) = 0.11743E+01    rms(broyden)= 0.11741E+01
  rms(prec ) = 0.16105E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3315
  1.2690  1.2690  0.7051  0.7051  0.4979  0.4979  0.4390  0.4390  0.3037  0.3037
  0.1939  0.1939  0.1361  0.1361  0.0853  0.0853  0.0970  0.0578  0.0578  0.0536
  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11425.68218480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.64695678
  PAW double counting   =     19635.65037795   -19304.74178344
  entropy T*S    EENTRO =        -0.45202650
  eigenvalues    EBANDS =     -2270.56122739
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.46252179 eV

  energy without entropy =     -190.01049529  energy(sigma->0) =     -190.31184629


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0311
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9076: real time      2.9126
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9795: real time      2.9941

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.7722692E-01  (-0.1692225E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.3705360 magnetization 

 Broyden mixing:
  rms(total) = 0.47686E+00    rms(broyden)= 0.47651E+00
  rms(prec ) = 0.58079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3646
  1.3977  1.3977  0.9072  0.9072  0.5098  0.5098  0.4471  0.4471  0.3602  0.3365
  0.3365  0.1933  0.1933  0.1361  0.1361  0.0853  0.0853  0.0970  0.0578  0.0578
  0.0536  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.30992327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.66511511
  PAW double counting   =     19626.67317219   -19295.91218688
  entropy T*S    EENTRO =        -0.48568888
  eigenvalues    EBANDS =     -2269.69314875
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.38529487 eV

  energy without entropy =     -189.89960600  energy(sigma->0) =     -190.22339858


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7468: real time      2.8147
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8193: real time      2.8969

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.9730632E-02  (-0.2778204E-01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.2910667 magnetization 

 Broyden mixing:
  rms(total) = 0.60416E+00    rms(broyden)= 0.60412E+00
  rms(prec ) = 0.82511E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3901
  1.5704  1.5704  1.0110  1.0110  0.5226  0.5226  0.4540  0.4540  0.4048  0.4048
  0.3184  0.3184  0.1911  0.1911  0.1361  0.1361  0.0853  0.0853  0.0970  0.0578
  0.0578  0.0536  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.19137392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.65919809
  PAW double counting   =     19603.36148334   -19272.49224112
  entropy T*S    EENTRO =        -0.51683817
  eigenvalues    EBANDS =     -2269.89261932
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.39502551 eV

  energy without entropy =     -189.87818734  energy(sigma->0) =     -190.22274612


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0310
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.6970: real time      2.7021
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7695: real time      2.7836

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.2815212E-01  (-0.1335156E-01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.2944868 magnetization 

 Broyden mixing:
  rms(total) = 0.35139E+00    rms(broyden)= 0.35136E+00
  rms(prec ) = 0.44952E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4286
  1.8780  1.8780  1.0545  1.0545  0.5961  0.5961  0.5219  0.5219  0.4543  0.4543
  0.3390  0.3390  0.2668  0.1913  0.1913  0.1361  0.1361  0.0853  0.0853  0.0970
  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11425.97360375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.65255824
  PAW double counting   =     19577.89471358   -19246.88372731
  entropy T*S    EENTRO =        -0.52671297
  eigenvalues    EBANDS =     -2270.20746677
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36687339 eV

  energy without entropy =     -189.84016041  energy(sigma->0) =     -190.19130240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0231: real time      0.0329
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9309: real time      2.9318
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0056: real time      3.0163

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.1592657E-01  (-0.2898299E-01)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3445727 magnetization 

 Broyden mixing:
  rms(total) = 0.44057E+00    rms(broyden)= 0.44049E+00
  rms(prec ) = 0.58359E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4611
  2.2340  2.2340  1.0763  1.0763  0.6648  0.6648  0.5204  0.5204  0.4458  0.4458
  0.4287  0.3380  0.3380  0.2730  0.1914  0.1914  0.1361  0.1361  0.0853  0.0853
  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.29086928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.65880720
  PAW double counting   =     19551.63366502   -19220.60526940
  entropy T*S    EENTRO =        -0.50850658
  eigenvalues    EBANDS =     -2269.94799252
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.38279996 eV

  energy without entropy =     -189.87429338  energy(sigma->0) =     -190.21329776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8443: real time      2.8445
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9177: real time      2.9278

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.3629079E-01  (-0.4294248E-01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.1931771 magnetization 

 Broyden mixing:
  rms(total) = 0.85785E+00    rms(broyden)= 0.85769E+00
  rms(prec ) = 0.11673E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4690
  2.3005  2.3005  1.1044  1.1044  0.7867  0.7867  0.5175  0.5175  0.4407  0.4407
  0.3799  0.3799  0.3471  0.2672  0.2672  0.1917  0.1917  0.1361  0.1361  0.0853
  0.0853  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.28483883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.65707543
  PAW double counting   =     19525.09718018   -19193.95757101
  entropy T*S    EENTRO =        -0.51669496
  eigenvalues    EBANDS =     -2270.09160716
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.41909075 eV

  energy without entropy =     -189.90239579  energy(sigma->0) =     -190.24685909


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0227: real time      0.0319
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7178: real time      2.7186
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7909: real time      2.8009

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.2450743E-01  (-0.2685186E-01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.2943913 magnetization 

 Broyden mixing:
  rms(total) = 0.54004E+00    rms(broyden)= 0.54001E+00
  rms(prec ) = 0.73000E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4802
  2.3726  2.3726  1.1195  1.1195  0.9099  0.9099  0.5187  0.5187  0.4462  0.4462
  0.4335  0.4335  0.3132  0.3132  0.2544  0.2544  0.1916  0.1916  0.1361  0.1361
  0.0853  0.0853  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.56241042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.66778815
  PAW double counting   =     19511.91552940   -19180.83797665
  entropy T*S    EENTRO =        -0.52203751
  eigenvalues    EBANDS =     -2269.73284190
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.39458332 eV

  energy without entropy =     -189.87254581  energy(sigma->0) =     -190.22057081


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0268: real time      0.0342
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9650: real time      2.9651
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0420: real time      3.0495

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.2700304E-01  (-0.2537750E-01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3864643 magnetization 

 Broyden mixing:
  rms(total) = 0.23753E+00    rms(broyden)= 0.23742E+00
  rms(prec ) = 0.30394E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4934
  2.4679  2.4679  1.1285  1.1285  0.9969  0.9969  0.5199  0.5199  0.5174  0.5174
  0.4504  0.4504  0.3496  0.3496  0.2649  0.2424  0.2424  0.1916  0.1916  0.1361
  0.1361  0.0853  0.0853  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.79835338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.67747131
  PAW double counting   =     19495.35663900   -19164.31578678
  entropy T*S    EENTRO =        -0.50825527
  eigenvalues    EBANDS =     -2269.45666076
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36758028 eV

  energy without entropy =     -189.85932501  energy(sigma->0) =     -190.19816186


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7444: real time      2.7450
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8186: real time      2.8289

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.2969439E-02  (-0.6176381E-02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3874446 magnetization 

 Broyden mixing:
  rms(total) = 0.20635E+00    rms(broyden)= 0.20631E+00
  rms(prec ) = 0.26982E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5015
  2.4716  2.4716  1.1395  1.1395  1.1040  1.1040  0.5200  0.5200  0.5623  0.5623
  0.4500  0.4500  0.3816  0.3816  0.2993  0.2993  0.2763  0.2232  0.1916  0.1916
  0.1361  0.1361  0.0853  0.0853  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287
  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.81845773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68111661
  PAW double counting   =     19477.11226957   -19146.05194491
  entropy T*S    EENTRO =        -0.51492705
  eigenvalues    EBANDS =     -2269.45003294
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36461084 eV

  energy without entropy =     -189.84968379  energy(sigma->0) =     -190.19296849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8928: real time      2.8929
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9651: real time      2.9762

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.8546010E-02  (-0.6964691E-02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3232766 magnetization 

 Broyden mixing:
  rms(total) = 0.39071E+00    rms(broyden)= 0.39064E+00
  rms(prec ) = 0.51636E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5149
  3.2403  1.7017  1.3236  1.3236  1.1174  1.1174  0.6734  0.6734  0.5189  0.5189
  0.4451  0.4451  0.4016  0.4016  0.3026  0.3026  0.2905  0.2905  0.1916  0.1916
  0.1973  0.1361  0.1361  0.0853  0.0853  0.0970  0.0578  0.0578  0.0536  0.0408
  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.67129856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.67740024
  PAW double counting   =     19465.09670004   -19133.98273857
  entropy T*S    EENTRO =        -0.52710038
  eigenvalues    EBANDS =     -2269.64348523
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.37315685 eV

  energy without entropy =     -189.84605647  energy(sigma->0) =     -190.19745672


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0324
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8834: real time      2.8869
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9573: real time      2.9710

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.3534111E-02  (-0.1018798E-01)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3737663 magnetization 

 Broyden mixing:
  rms(total) = 0.18671E+00    rms(broyden)= 0.18662E+00
  rms(prec ) = 0.24325E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5319
  3.3145  1.6989  1.4918  1.4918  1.1084  1.1084  0.7727  0.7727  0.5189  0.5189
  0.4480  0.4480  0.4751  0.4751  0.3568  0.3568  0.2760  0.2760  0.2710  0.1916
  0.1916  0.1361  0.1361  0.0853  0.0853  0.1820  0.0970  0.0578  0.0578  0.0536
  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.84986565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68191948
  PAW double counting   =     19459.51808908   -19128.45266938
  entropy T*S    EENTRO =        -0.51686654
  eigenvalues    EBANDS =     -2269.42759533
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36962274 eV

  energy without entropy =     -189.85275620  energy(sigma->0) =     -190.19733389


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8587: real time      2.8591
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9310: real time      2.9419

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.5204663E-03  (-0.8805228E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3972825 magnetization 

 Broyden mixing:
  rms(total) = 0.23811E+00    rms(broyden)= 0.23809E+00
  rms(prec ) = 0.32673E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5460
  3.6102  1.7395  1.7395  1.4598  1.1070  1.1070  0.8051  0.8051  0.5192  0.5192
  0.5115  0.5115  0.4480  0.4480  0.3616  0.3616  0.2937  0.2937  0.2768  0.2768
  0.1916  0.1916  0.1361  0.1361  0.0853  0.0853  0.1773  0.0970  0.0578  0.0578
  0.0536  0.0408  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.88722126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68456553
  PAW double counting   =     19455.24684718   -19124.21153586
  entropy T*S    EENTRO =        -0.51125591
  eigenvalues    EBANDS =     -2269.36890850
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.37014321 eV

  energy without entropy =     -189.85888730  energy(sigma->0) =     -190.19972457


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0233: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9697: real time      2.9701
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0452: real time      3.0543

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.7599768E-02  (-0.4064570E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3958886 magnetization 

 Broyden mixing:
  rms(total) = 0.15265E+00    rms(broyden)= 0.15263E+00
  rms(prec ) = 0.20240E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5486
  3.8629  1.8245  1.8245  1.3203  1.1075  1.1075  0.8210  0.8210  0.5194  0.5194
  0.5146  0.5146  0.4483  0.4483  0.3794  0.3794  0.3067  0.3067  0.2867  0.2867
  0.2385  0.1916  0.1916  0.1361  0.1361  0.0853  0.0853  0.0970  0.0578  0.0578
  0.0536  0.0408  0.0287  0.0287  0.1714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.81277571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68351396
  PAW double counting   =     19453.15856529   -19122.11569760
  entropy T*S    EENTRO =        -0.51271264
  eigenvalues    EBANDS =     -2269.44080234
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36254344 eV

  energy without entropy =     -189.84983079  energy(sigma->0) =     -190.19163922


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0302
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9390: real time      2.9396
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0134: real time      3.0220

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.1413849E-02  (-0.1852641E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3838352 magnetization 

 Broyden mixing:
  rms(total) = 0.12958E+00    rms(broyden)= 0.12954E+00
  rms(prec ) = 0.16653E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5613
  3.8830  1.9468  1.9468  1.3384  1.1120  1.1120  0.8810  0.8810  0.5193  0.5193
  0.5782  0.5782  0.4477  0.4477  0.4118  0.4118  0.3848  0.3848  0.2892  0.2892
  0.2777  0.1916  0.1916  0.2092  0.1361  0.1361  0.0853  0.0853  0.0970  0.0578
  0.0578  0.0536  0.0408  0.0287  0.0287  0.1649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.88447723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68412242
  PAW double counting   =     19451.33982104   -19120.30493700
  entropy T*S    EENTRO =        -0.52245541
  eigenvalues    EBANDS =     -2269.35056903
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36112959 eV

  energy without entropy =     -189.83867418  energy(sigma->0) =     -190.18697779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0306: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9685: real time      2.9689
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0502: real time      3.0518

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.9464568E-03  (-0.2124862E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3889561 magnetization 

 Broyden mixing:
  rms(total) = 0.94988E-01    rms(broyden)= 0.94965E-01
  rms(prec ) = 0.12199E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5845
  4.1141  2.2197  2.2197  1.1185  1.1185  1.2158  0.9445  0.9445  0.6623  0.6623
  0.5191  0.5191  0.4478  0.4478  0.4897  0.4897  0.3757  0.3757  0.3354  0.2892
  0.2892  0.2807  0.1916  0.1916  0.1980  0.1361  0.1361  0.0853  0.0853  0.0970
  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287  0.1602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.80829948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68347878
  PAW double counting   =     19449.01708357   -19117.97779266
  entropy T*S    EENTRO =        -0.51781382
  eigenvalues    EBANDS =     -2269.43420512
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36018313 eV

  energy without entropy =     -189.84236932  energy(sigma->0) =     -190.18757853


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8744: real time      2.8746
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9489: real time      2.9582

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.1222146E-02  (-0.2056044E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3680551 magnetization 

 Broyden mixing:
  rms(total) = 0.16455E+00    rms(broyden)= 0.16452E+00
  rms(prec ) = 0.22054E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  4.2579  2.3784  2.3784  1.1214  1.1214  1.1813  1.0070  1.0070  0.7539  0.7539
  0.5191  0.5191  0.5381  0.5381  0.4479  0.4479  0.3811  0.3811  0.3612  0.3612
  0.2882  0.2882  0.2781  0.1916  0.1916  0.1950  0.1361  0.1361  0.0853  0.0853
  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287  0.1584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.76792710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68263632
  PAW double counting   =     19447.30948484   -19116.27200817
  entropy T*S    EENTRO =        -0.52628189
  eigenvalues    EBANDS =     -2269.46467489
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36140528 eV

  energy without entropy =     -189.83512339  energy(sigma->0) =     -190.18597798


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0306
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7137: real time      2.7143
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.7867: real time      2.7970

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.3712008E-03  (-0.3084005E-02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3813098 magnetization 

 Broyden mixing:
  rms(total) = 0.75121E-01    rms(broyden)= 0.75040E-01
  rms(prec ) = 0.95864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6265
  4.4262  2.6400  2.6400  1.1214  1.1214  1.1003  1.1003  1.1402  0.8201  0.8201
  0.5191  0.5191  0.6159  0.6159  0.4478  0.4478  0.4297  0.4297  0.3838  0.3838
  0.3153  0.2881  0.2881  0.2782  0.1916  0.1916  0.1936  0.1361  0.1361  0.0853
  0.0853  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287  0.1578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.79366222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68271706
  PAW double counting   =     19445.13672606   -19114.10265553
  entropy T*S    EENTRO =        -0.52198171
  eigenvalues    EBANDS =     -2269.43954335
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36103408 eV

  energy without entropy =     -189.83905237  energy(sigma->0) =     -190.18704018


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0258: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6314: real time      2.6423
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7083: real time      2.7251

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.1182472E-03  (-0.2058524E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3787051 magnetization 

 Broyden mixing:
  rms(total) = 0.91302E-01    rms(broyden)= 0.91257E-01
  rms(prec ) = 0.11929E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  4.5467  2.7921  2.7921  1.2357  1.2357  1.1205  1.1205  1.1247  0.8208  0.8208
  0.6823  0.6823  0.5191  0.5191  0.4478  0.4478  0.5140  0.5140  0.3798  0.3798
  0.3367  0.3141  0.2886  0.2886  0.2762  0.1916  0.1916  0.1361  0.1361  0.0853
  0.0853  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287  0.1932  0.1577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.76386373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68194753
  PAW double counting   =     19443.46608701   -19112.43481192
  entropy T*S    EENTRO =        -0.52445980
  eigenvalues    EBANDS =     -2269.46318054
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36091583 eV

  energy without entropy =     -189.83645603  energy(sigma->0) =     -190.18609590


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0313: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7245: real time      2.7385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8083: real time      2.8224

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.1610069E-02  (-0.2824926E-02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3690195 magnetization 

 Broyden mixing:
  rms(total) = 0.12691E+00    rms(broyden)= 0.12688E+00
  rms(prec ) = 0.17064E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  4.5325  2.9783  2.9783  1.3363  1.3363  1.1188  1.1188  1.1291  0.8340  0.8340
  0.6970  0.6970  0.5191  0.5191  0.5417  0.5417  0.4478  0.4478  0.3792  0.3792
  0.3760  0.3760  0.2892  0.2892  0.2814  0.2586  0.1916  0.1916  0.1361  0.1361
  0.0853  0.0853  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287  0.1926
  0.1576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.74169847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68071448
  PAW double counting   =     19441.96488481   -19110.92329867
  entropy T*S    EENTRO =        -0.52608841
  eigenvalues    EBANDS =     -2269.49440525
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36252590 eV

  energy without entropy =     -189.83643749  energy(sigma->0) =     -190.18716310


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0321
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7099: real time      2.7100
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0440: real time      0.0441
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.7824: real time      2.7935

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.6030176E-03  (-0.2757989E-02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3692333 magnetization 

 Broyden mixing:
  rms(total) = 0.10994E+00    rms(broyden)= 0.10989E+00
  rms(prec ) = 0.14521E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  4.5871  3.1989  3.1989  1.4457  1.4457  1.1177  1.1177  1.1072  0.8641  0.8641
  0.7356  0.7356  0.5191  0.5191  0.5960  0.5960  0.4478  0.4478  0.4570  0.3813
  0.3813  0.3972  0.3323  0.2885  0.2885  0.2789  0.0853  0.0853  0.1361  0.1361
  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287  0.1916  0.1916  0.2204
  0.1918  0.1575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.73448837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68110182
  PAW double counting   =     19441.70664827   -19110.67539485
  entropy T*S    EENTRO =        -0.52761611
  eigenvalues    EBANDS =     -2269.48953925
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36192288 eV

  energy without entropy =     -189.83430677  energy(sigma->0) =     -190.18605085


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0329
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7279: real time      2.7369
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8026: real time      2.8222

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.9069931E-03  (-0.3848630E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3829569 magnetization 

 Broyden mixing:
  rms(total) = 0.59929E-01    rms(broyden)= 0.59798E-01
  rms(prec ) = 0.76003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  4.7470  3.4069  3.4069  1.5398  1.5398  1.1177  1.1177  1.0694  0.8587  0.8587
  0.7993  0.7993  0.6303  0.6303  0.5191  0.5191  0.5319  0.5319  0.4478  0.4478
  0.3802  0.3802  0.3402  0.3402  0.2884  0.2884  0.2780  0.0853  0.0853  0.1361
  0.1361  0.0970  0.0578  0.0578  0.0536  0.0287  0.0287  0.0408  0.1916  0.1916
  0.2009  0.1892  0.1575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.73257232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68140290
  PAW double counting   =     19441.24128140   -19110.21461946
  entropy T*S    EENTRO =        -0.52157443
  eigenvalues    EBANDS =     -2269.49411356
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36282988 eV

  energy without entropy =     -189.84125545  energy(sigma->0) =     -190.18897173


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7968: real time      2.7986
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8712: real time      2.8833

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.3422874E-03  (-0.3230304E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3794711 magnetization 

 Broyden mixing:
  rms(total) = 0.55303E-01    rms(broyden)= 0.55196E-01
  rms(prec ) = 0.68955E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  4.8183  3.6353  3.6353  1.6477  1.6477  1.1180  1.1180  1.0551  0.9253  0.9253
  0.8310  0.8310  0.6697  0.6697  0.5191  0.5191  0.5816  0.5816  0.4478  0.4478
  0.4535  0.3798  0.3798  0.3585  0.2887  0.2887  0.3101  0.2771  0.0853  0.0853
  0.1361  0.1361  0.0970  0.0578  0.0578  0.0536  0.0408  0.0287  0.0287  0.1916
  0.1916  0.1958  0.1839  0.1575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.73998406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68140639
  PAW double counting   =     19440.53827299   -19109.52054199
  entropy T*S    EENTRO =        -0.52485810
  eigenvalues    EBANDS =     -2269.47414843
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36248759 eV

  energy without entropy =     -189.83762949  energy(sigma->0) =     -190.18753489


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6887: real time      2.7099
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0516
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.7617: real time      2.8008

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.4934975E-03  (-0.4146667E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3888465 magnetization 

 Broyden mixing:
  rms(total) = 0.47285E-01    rms(broyden)= 0.47136E-01
  rms(prec ) = 0.56630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7213
  4.9580  3.5286  3.5286  1.6522  1.6522  1.0095  1.0095  0.8838  0.8838  0.7997
  0.7997  0.6928  0.6928  0.5802  0.5802  0.6175  0.4708  0.4708  0.4635  0.4635
  0.4231  0.4026  0.3369  0.3369  0.3307  0.2444  0.2444  0.1257  0.1257  0.0819
  0.0819  0.0571  0.0571  0.0190  0.0190  0.0622  0.0349  0.0349  0.0478  0.0478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.75667302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68125927
  PAW double counting   =     19440.26665184   -19109.24828138
  entropy T*S    EENTRO =        -0.52042138
  eigenvalues    EBANDS =     -2269.46288202
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36298109 eV

  energy without entropy =     -189.84255970  energy(sigma->0) =     -190.18950729


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0226: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7011: real time      2.7461
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.7765: real time      2.8300

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.8268130E-03  (-0.2884382E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3825320 magnetization 

 Broyden mixing:
  rms(total) = 0.43311E-01    rms(broyden)= 0.43164E-01
  rms(prec ) = 0.52339E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7364
  4.9477  3.5322  3.5322  1.8072  1.8072  1.0254  1.0254  1.1147  1.1147  0.8215
  0.8215  0.6796  0.6796  0.6501  0.6501  0.5420  0.5420  0.4835  0.4835  0.4991
  0.3774  0.3774  0.4150  0.3903  0.3339  0.2892  0.2393  0.1573  0.1573  0.1505
  0.0804  0.0804  0.0594  0.0594  0.0653  0.0193  0.0193  0.0507  0.0348  0.0348
  0.0409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.77972302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68127162
  PAW double counting   =     19439.87524486   -19108.86266502
  entropy T*S    EENTRO =        -0.52508933
  eigenvalues    EBANDS =     -2269.42855899
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36215427 eV

  energy without entropy =     -189.83706495  energy(sigma->0) =     -190.18712450


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6280: real time      2.6286
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.7013: real time      2.7112

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.1459385E-03  (-0.3605331E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3882943 magnetization 

 Broyden mixing:
  rms(total) = 0.39066E-01    rms(broyden)= 0.38910E-01
  rms(prec ) = 0.45562E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  4.9755  3.6446  3.6446  1.8836  1.8836  1.1907  1.1907  1.0244  1.0244  0.8251
  0.8251  0.6735  0.6735  0.6932  0.6932  0.5535  0.5535  0.6180  0.4779  0.4779
  0.4944  0.3905  0.3905  0.4102  0.3790  0.3312  0.2578  0.2578  0.1539  0.1539
  0.1480  0.0807  0.0807  0.0591  0.0591  0.0664  0.0194  0.0194  0.0507  0.0346
  0.0346  0.0390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.77248284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68091168
  PAW double counting   =     19439.89309900   -19108.87549577
  entropy T*S    EENTRO =        -0.52163974
  eigenvalues    EBANDS =     -2269.44405815
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36230021 eV

  energy without entropy =     -189.84066047  energy(sigma->0) =     -190.18842030


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6217: real time      2.6218
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.6951: real time      2.7051

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.5073721E-03  (-0.2605641E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3797077 magnetization 

 Broyden mixing:
  rms(total) = 0.51479E-01    rms(broyden)= 0.51349E-01
  rms(prec ) = 0.64590E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7462
  4.9913  3.6053  3.6053  1.9775  1.9775  1.2795  1.2795  0.9825  0.9825  0.8325
  0.8325  0.7222  0.7222  0.6822  0.6822  0.5511  0.5511  0.4676  0.4676  0.4771
  0.4771  0.4785  0.4274  0.4274  0.3985  0.3985  0.3313  0.1907  0.1907  0.2306
  0.2306  0.0741  0.0741  0.0679  0.0679  0.0754  0.0754  0.0533  0.0185  0.0378
  0.0378  0.0232  0.0319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.77327145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68076392
  PAW double counting   =     19439.84520797   -19108.82888027
  entropy T*S    EENTRO =        -0.52621209
  eigenvalues    EBANDS =     -2269.43676653
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36179284 eV

  energy without entropy =     -189.83558075  energy(sigma->0) =     -190.18638881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0231: real time      0.0332
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6201: real time      2.6209
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.6965: real time      2.7075

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6163977E-03  (-0.3714954E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3894951 magnetization 

 Broyden mixing:
  rms(total) = 0.35549E-01    rms(broyden)= 0.35360E-01
  rms(prec ) = 0.39554E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  5.0371  3.4813  2.5963  2.5963  2.5763  1.3631  1.3631  0.9854  0.9854  0.8429
  0.8429  0.8025  0.8025  0.6862  0.6862  0.5642  0.5642  0.6314  0.6314  0.4747
  0.4747  0.4837  0.4837  0.4095  0.4095  0.4111  0.3888  0.3330  0.1999  0.1999
  0.2266  0.2266  0.0637  0.0637  0.0740  0.0740  0.0745  0.0745  0.0528  0.0378
  0.0378  0.0200  0.0200  0.0310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.77996885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68081664
  PAW double counting   =     19439.89373701   -19108.87727319
  entropy T*S    EENTRO =        -0.52149364
  eigenvalues    EBANDS =     -2269.43559281
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36240924 eV

  energy without entropy =     -189.84091560  energy(sigma->0) =     -190.18857802


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6011: real time      2.6013
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.6747: real time      2.6832

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.5017026E-03  (-0.2705544E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3822425 magnetization 

 Broyden mixing:
  rms(total) = 0.42028E-01    rms(broyden)= 0.41871E-01
  rms(prec ) = 0.50296E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  4.9576  4.6337  2.8931  2.8931  1.3035  1.3035  1.0244  1.0244  0.7960  0.7960
  0.6873  0.6873  0.5836  0.5836  0.4852  0.4852  0.6268  0.5623  0.5623  0.5719
  0.4356  0.3736  0.3736  0.3712  0.2417  0.1420  0.1420  0.1646  0.1646  0.1941
  0.0765  0.0765  0.0145  0.0195  0.0379  0.0379  0.0320  0.0417  0.0638  0.0595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.77987212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68074316
  PAW double counting   =     19439.93502733   -19108.92133743
  entropy T*S    EENTRO =        -0.52568806
  eigenvalues    EBANDS =     -2269.42814602
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36190754 eV

  energy without entropy =     -189.83621948  energy(sigma->0) =     -190.18667818


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0237: real time      0.0330
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5840: real time      2.5844
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.6589: real time      2.6687

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.5867488E-03  (-0.3780155E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3923891 magnetization 

 Broyden mixing:
  rms(total) = 0.40828E-01    rms(broyden)= 0.40659E-01
  rms(prec ) = 0.47509E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  4.9576  4.6464  2.9548  2.9548  1.3496  1.3496  1.0281  1.0281  0.8660  0.8660
  0.7898  0.7898  0.5317  0.5317  0.6241  0.6241  0.6198  0.5480  0.5480  0.5173
  0.5173  0.4462  0.4462  0.3699  0.2920  0.1584  0.1584  0.1901  0.1901  0.1836
  0.0145  0.0191  0.0378  0.0378  0.0712  0.0712  0.0319  0.0427  0.0940  0.0710
  0.0599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.78456286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68070555
  PAW double counting   =     19440.02599294   -19109.01222858
  entropy T*S    EENTRO =        -0.52081944
  eigenvalues    EBANDS =     -2269.42894751
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36249428 eV

  energy without entropy =     -189.84167485  energy(sigma->0) =     -190.18888780


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0330
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5365: real time      2.5366
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.6109: real time      2.6219

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.6932311E-03  (-0.2644775E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3835634 magnetization 

 Broyden mixing:
  rms(total) = 0.36114E-01    rms(broyden)= 0.35930E-01
  rms(prec ) = 0.41474E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  4.9332  4.2144  3.1916  3.1916  1.5458  1.5458  1.0899  1.0899  0.8604  0.8604
  0.9097  0.9097  0.5348  0.5348  0.5875  0.5875  0.6645  0.6645  0.5386  0.5386
  0.6260  0.5667  0.4459  0.4459  0.3544  0.3152  0.1651  0.1651  0.2236  0.2236
  0.1269  0.1269  0.0368  0.0368  0.0145  0.0181  0.0669  0.0669  0.0740  0.0317
  0.0403  0.0587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.78172484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68056357
  PAW double counting   =     19440.02136331   -19109.00875773
  entropy T*S    EENTRO =        -0.52549694
  eigenvalues    EBANDS =     -2269.42511402
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36180105 eV

  energy without entropy =     -189.83630411  energy(sigma->0) =     -190.18663541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.5770: real time      2.5774
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.6516: real time      2.6618

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4486433E-03  (-0.3569040E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3901965 magnetization 

 Broyden mixing:
  rms(total) = 0.32959E-01    rms(broyden)= 0.32766E-01
  rms(prec ) = 0.35332E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  4.9367  4.1308  3.7961  3.0245  1.6836  1.6836  1.0105  1.0105  0.9123  0.9123
  0.9533  0.9533  0.5882  0.5882  0.6707  0.6707  0.5319  0.5319  0.5399  0.5399
  0.6373  0.6048  0.5225  0.4116  0.4116  0.2039  0.2039  0.3764  0.3197  0.2075
  0.2075  0.1242  0.0393  0.0393  0.0145  0.0177  0.0325  0.0764  0.0696  0.0696
  0.0587  0.0587  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.78333704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68042207
  PAW double counting   =     19440.00555774   -19108.98975093
  entropy T*S    EENTRO =        -0.52189127
  eigenvalues    EBANDS =     -2269.43061587
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36224970 eV

  energy without entropy =     -189.84035842  energy(sigma->0) =     -190.18828594


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5739: real time      2.5757
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.6467: real time      2.6588

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.5136651E-03  (-0.2669267E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3842887 magnetization 

 Broyden mixing:
  rms(total) = 0.33118E-01    rms(broyden)= 0.32928E-01
  rms(prec ) = 0.36662E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8201
  4.9725  4.7104  3.4916  3.4916  1.7944  1.7944  1.1771  1.1771  0.9823  0.9823
  0.8273  0.8273  0.6315  0.6315  0.6779  0.6779  0.4815  0.4815  0.5798  0.5798
  0.5537  0.5537  0.5932  0.5220  0.4372  0.4372  0.3414  0.2090  0.2090  0.2029
  0.2029  0.1833  0.1222  0.0951  0.0402  0.0402  0.0141  0.0194  0.0717  0.0717
  0.0332  0.0417  0.0592  0.0592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.78704674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68062080
  PAW double counting   =     19440.02097710   -19109.00919417
  entropy T*S    EENTRO =        -0.52545095
  eigenvalues    EBANDS =     -2269.41900768
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36173603 eV

  energy without entropy =     -189.83628508  energy(sigma->0) =     -190.18658572


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0309
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6329: real time      2.6336
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.7062: real time      2.7161

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.4646008E-03  (-0.3545006E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3914869 magnetization 

 Broyden mixing:
  rms(total) = 0.36428E-01    rms(broyden)= 0.36250E-01
  rms(prec ) = 0.40928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8117
  4.9762  4.6833  3.3709  3.3709  1.3969  1.3969  0.9264  0.9264  0.9650  0.9650
  0.7938  0.7938  0.5937  0.5937  0.6342  0.6342  0.6181  0.6181  0.5378  0.4561
  0.4239  0.4239  0.2666  0.2666  0.2862  0.2862  0.3620  0.2091  0.1057  0.1057
  0.1076  0.0623  0.0623  0.0497  0.0497  0.0126  0.0200  0.0508  0.0323  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.78429799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68047589
  PAW double counting   =     19440.04454268   -19109.03038909
  entropy T*S    EENTRO =        -0.52171680
  eigenvalues    EBANDS =     -2269.42818092
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36220063 eV

  energy without entropy =     -189.84048383  energy(sigma->0) =     -190.18829503


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5309: real time      2.5312
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.6055: real time      2.6162

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.5648979E-03  (-0.2568599E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3830043 magnetization 

 Broyden mixing:
  rms(total) = 0.34001E-01    rms(broyden)= 0.33809E-01
  rms(prec ) = 0.38367E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8192
  4.9656  4.6172  4.1599  2.6147  1.5790  1.1310  1.1310  0.9765  0.9765  1.0612
  0.7275  0.7275  0.6357  0.6357  0.6601  0.6601  0.6777  0.6464  0.6464  0.3418
  0.3418  0.4802  0.4802  0.5363  0.3866  0.3648  0.2490  0.2490  0.2559  0.1644
  0.0583  0.0583  0.0779  0.0779  0.0638  0.0126  0.0438  0.0343  0.0343  0.0198
  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.77937862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68032679
  PAW double counting   =     19440.00333135   -19108.98949599
  entropy T*S    EENTRO =        -0.52590054
  eigenvalues    EBANDS =     -2269.42788432
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36163573 eV

  energy without entropy =     -189.83573520  energy(sigma->0) =     -190.18633555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0303
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5751: real time      2.5756
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.6484: real time      2.6571

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.5225959E-03  (-0.3521370E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3915327 magnetization 

 Broyden mixing:
  rms(total) = 0.38030E-01    rms(broyden)= 0.37858E-01
  rms(prec ) = 0.43473E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8293
  4.9704  4.4998  4.2778  2.3356  2.3356  1.3583  1.1280  1.1280  0.9728  0.9728
  0.7651  0.7651  0.6514  0.6514  0.3805  0.3805  0.6252  0.6252  0.6427  0.6427
  0.4967  0.4967  0.5888  0.5888  0.4989  0.3485  0.2902  0.2902  0.2403  0.1804
  0.1804  0.0651  0.0651  0.0832  0.0651  0.0651  0.0523  0.0344  0.0344  0.0130
  0.0232  0.0200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.78712399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68044156
  PAW double counting   =     19440.01707223   -19109.00259954
  entropy T*S    EENTRO =        -0.52188505
  eigenvalues    EBANDS =     -2269.42542915
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36215833 eV

  energy without entropy =     -189.84027328  energy(sigma->0) =     -190.18819665


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0227: real time      0.0326
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.5603: real time      2.5607
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.6343: real time      2.6446

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.5969404E-03  (-0.2542919E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3839787 magnetization 

 Broyden mixing:
  rms(total) = 0.30932E-01    rms(broyden)= 0.30726E-01
  rms(prec ) = 0.33677E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8462
  5.4442  4.8080  4.4875  2.5048  2.5048  1.1897  1.1263  1.1263  0.9789  0.9789
  0.7847  0.7847  0.6439  0.6439  0.3614  0.3614  0.6507  0.6507  0.6580  0.6580
  0.6225  0.3937  0.3937  0.4677  0.4677  0.5379  0.4832  0.3721  0.1839  0.1839
  0.1868  0.1868  0.0620  0.0620  0.0945  0.0798  0.0798  0.0530  0.0361  0.0361
  0.0130  0.0222  0.0200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.78336852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68038862
  PAW double counting   =     19440.00287275   -19108.98987573
  entropy T*S    EENTRO =        -0.52581664
  eigenvalues    EBANDS =     -2269.42312748
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36156139 eV

  energy without entropy =     -189.83574475  energy(sigma->0) =     -190.18628918


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5825: real time      2.5829
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.6102: real time      2.6200

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.4369141E-03  (-0.3408171E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3839787 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5365.49552561
  -Hartree energ DENC   =    -11426.78267616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68025956
  PAW double counting   =     19439.99264097   -19108.97677022
  entropy T*S    EENTRO =        -0.52222927
  eigenvalues    EBANDS =     -2269.43058879
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36199830 eV

  energy without entropy =     -189.83976903  energy(sigma->0) =     -190.18792188


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.9109       2 -81.9188       3 -81.8704       4 -81.9143       5 -81.9421
       6 -81.8736       7 -81.8172       8 -81.8259       9 -81.8584      10 -81.8245
      11 -81.8474      12 -81.8837      13 -88.6278      14 -88.5581      15 -89.7335
      16 -88.6055      17 -88.6315      18 -89.7412      19 -88.5187      20 -88.5165
      21 -89.5187      22 -88.5597      23 -88.5130      24 -89.5422      25 -89.1659
      26 -88.9560      27 -88.7049      28 -89.1567      29 -88.9284      30 -88.6805
 
 
 
 E-fermi :   2.5544     XC(G=0):  -6.8283     alpha+bet : -7.7536

 Fermi energy:         2.5543751020

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7095      2.00000
      2     -32.6928      2.00000
      3     -32.6690      2.00000
      4     -32.6584      2.00000
      5     -32.6527      2.00000
      6     -32.5430      2.00000
      7     -32.4939      2.00000
      8     -32.3777      2.00000
      9     -32.3547      2.00000
     10     -32.3456      2.00000
     11     -32.2596      2.00000
     12     -32.1799      2.00000
     13     -16.1127      2.00000
     14     -16.0508      2.00000
     15     -15.9721      2.00000
     16     -15.9337      2.00000
     17     -15.8184      2.00000
     18     -15.7925      2.00000
     19     -15.7690      2.00000
     20     -15.7538      2.00000
     21     -15.7157      2.00000
     22     -15.7049      2.00000
     23     -15.6638      2.00000
     24     -15.6031      2.00000
     25     -15.6010      2.00000
     26     -15.5876      2.00000
     27     -15.5619      2.00000
     28     -15.5439      2.00000
     29     -15.5144      2.00000
     30     -15.4701      2.00000
     31     -15.4643      2.00000
     32     -15.4554      2.00000
     33     -15.3826      2.00000
     34     -15.3727      2.00000
     35     -15.3580      2.00000
     36     -15.3329      2.00000
     37     -15.3140      2.00000
     38     -15.2963      2.00000
     39     -15.2687      2.00000
     40     -15.2623      2.00000
     41     -15.2323      2.00000
     42     -15.2043      2.00000
     43     -15.1991      2.00000
     44     -15.1231      2.00000
     45     -15.1090      2.00000
     46     -15.0345      2.00000
     47     -15.0123      2.00000
     48     -14.8354      2.00000
     49     -10.6094      2.00000
     50     -10.4594      2.00000
     51     -10.2933      2.00000
     52     -10.2475      2.00000
     53     -10.0151      2.00000
     54      -9.8669      2.00000
     55      -9.7339      2.00000
     56      -9.6769      2.00000
     57      -9.6446      2.00000
     58      -9.5405      2.00000
     59      -9.4523      2.00000
     60      -9.2170      2.00000
     61      -9.1768      2.00000
     62      -9.1407      2.00000
     63      -9.1025      2.00000
     64      -9.0703      2.00000
     65      -8.9256      2.00000
     66      -8.8581      2.00000
     67      -2.4932      2.00000
     68      -2.3892      2.00000
     69      -2.2466      2.00000
     70      -2.1632      2.00000
     71      -1.9736      2.00000
     72      -1.9020      2.00000
     73      -1.7625      2.00000
     74      -1.7109      2.00000
     75      -1.6775      2.00000
     76      -1.5987      2.00000
     77      -1.5050      2.00000
     78      -1.4346      2.00000
     79      -1.3273      2.00000
     80      -1.1957      2.00000
     81      -1.1631      2.00000
     82      -1.1141      2.00000
     83      -1.0833      2.00000
     84      -0.9707      2.00000
     85      -0.9003      2.00000
     86      -0.8882      2.00000
     87      -0.7486      2.00000
     88      -0.6821      2.00000
     89      -0.6321      2.00000
     90      -0.6180      2.00000
     91      -0.5758      2.00000
     92      -0.5318      2.00000
     93      -0.4800      2.00000
     94      -0.4572      2.00000
     95      -0.4265      2.00000
     96      -0.3119      2.00000
     97      -0.2461      2.00000
     98      -0.2076      2.00000
     99      -0.1599      2.00000
    100      -0.1282      2.00000
    101      -0.0876      2.00000
    102      -0.0307      2.00000
    103       0.0635      2.00000
    104       0.1064      2.00000
    105       0.1287      2.00000
    106       0.1424      2.00000
    107       0.2364      2.00000
    108       0.2713      2.00000
    109       0.2981      2.00000
    110       0.3193      2.00000
    111       0.3460      2.00000
    112       0.3689      2.00000
    113       0.4435      2.00000
    114       0.4845      2.00000
    115       0.5256      2.00000
    116       0.6252      2.00000
    117       0.7513      2.00000
    118       0.7569      2.00000
    119       1.1421      2.00000
    120       1.2522      2.00000
    121       2.2163      2.03793
    122       2.5181      1.30158
    123       2.5252      1.24391
    124       2.5487      1.04826
    125       2.5659      0.90267
    126       2.6068      0.57257
    127       2.6129      0.52770
    128       2.6146      0.51478
    129       2.6219      0.46324
    130       2.6248      0.44272
    131       2.6325      0.39148
    132       2.6437      0.32128
    133       2.6498      0.28566
    134       2.6535      0.26483
    135       2.6550      0.25655
    136       2.6594      0.23292
    137       2.6611      0.22377
    138       2.6715      0.17306
    139       2.6771      0.14774
    140       2.6834      0.12168
    141       2.6877      0.10473
    142       2.6918      0.08937
    143       2.6975      0.06949
    144       2.7023      0.05404
    145       2.7067      0.04074
    146       2.7136      0.02178
    147       2.7156      0.01676
    148       2.7178      0.01152
    149       2.7260     -0.00695
    150       2.7299     -0.01463
    151       2.7307     -0.01624
    152       2.7371     -0.02737

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7066      2.00000
      2     -32.6928      2.00000
      3     -32.6713      2.00000
      4     -32.6585      2.00000
      5     -32.6535      2.00000
      6     -32.5430      2.00000
      7     -32.4923      2.00000
      8     -32.3795      2.00000
      9     -32.3549      2.00000
     10     -32.3457      2.00000
     11     -32.2562      2.00000
     12     -32.1836      2.00000
     13     -16.0944      2.00000
     14     -16.0347      2.00000
     15     -15.9816      2.00000
     16     -15.9483      2.00000
     17     -15.7934      2.00000
     18     -15.7763      2.00000
     19     -15.7525      2.00000
     20     -15.7371      2.00000
     21     -15.6941      2.00000
     22     -15.6630      2.00000
     23     -15.6407      2.00000
     24     -15.6222      2.00000
     25     -15.6036      2.00000
     26     -15.5841      2.00000
     27     -15.5684      2.00000
     28     -15.5525      2.00000
     29     -15.5116      2.00000
     30     -15.4761      2.00000
     31     -15.4614      2.00000
     32     -15.4353      2.00000
     33     -15.4047      2.00000
     34     -15.3734      2.00000
     35     -15.3562      2.00000
     36     -15.3359      2.00000
     37     -15.3108      2.00000
     38     -15.2982      2.00000
     39     -15.2769      2.00000
     40     -15.2629      2.00000
     41     -15.2529      2.00000
     42     -15.2093      2.00000
     43     -15.1957      2.00000
     44     -15.1518      2.00000
     45     -15.1263      2.00000
     46     -15.0631      2.00000
     47     -15.0183      2.00000
     48     -14.9071      2.00000
     49     -10.5500      2.00000
     50     -10.4474      2.00000
     51     -10.2720      2.00000
     52     -10.2408      2.00000
     53      -9.9877      2.00000
     54      -9.8858      2.00000
     55      -9.7142      2.00000
     56      -9.6615      2.00000
     57      -9.5893      2.00000
     58      -9.5045      2.00000
     59      -9.4240      2.00000
     60      -9.2651      2.00000
     61      -9.2165      2.00000
     62      -9.1760      2.00000
     63      -9.1136      2.00000
     64      -9.0733      2.00000
     65      -8.9659      2.00000
     66      -8.8970      2.00000
     67      -2.4961      2.00000
     68      -2.4414      2.00000
     69      -2.1763      2.00000
     70      -2.1466      2.00000
     71      -2.0041      2.00000
     72      -1.8798      2.00000
     73      -1.7787      2.00000
     74      -1.7397      2.00000
     75      -1.6879      2.00000
     76      -1.6466      2.00000
     77      -1.4740      2.00000
     78      -1.4270      2.00000
     79      -1.2969      2.00000
     80      -1.2862      2.00000
     81      -1.1891      2.00000
     82      -1.1489      2.00000
     83      -1.1057      2.00000
     84      -1.0133      2.00000
     85      -0.8852      2.00000
     86      -0.8445      2.00000
     87      -0.7362      2.00000
     88      -0.7097      2.00000
     89      -0.6820      2.00000
     90      -0.6494      2.00000
     91      -0.6207      2.00000
     92      -0.5620      2.00000
     93      -0.4995      2.00000
     94      -0.4696      2.00000
     95      -0.3630      2.00000
     96      -0.2984      2.00000
     97      -0.2362      2.00000
     98      -0.1914      2.00000
     99      -0.1578      2.00000
    100      -0.1187      2.00000
    101      -0.0443      2.00000
    102       0.0179      2.00000
    103       0.0259      2.00000
    104       0.0655      2.00000
    105       0.1201      2.00000
    106       0.1798      2.00000
    107       0.2015      2.00000
    108       0.2460      2.00000
    109       0.2859      2.00000
    110       0.3164      2.00000
    111       0.3496      2.00000
    112       0.4152      2.00000
    113       0.4939      2.00000
    114       0.5257      2.00000
    115       0.6393      2.00000
    116       0.6686      2.00000
    117       0.7411      2.00000
    118       0.8141      2.00000
    119       1.0986      2.00000
    120       1.2163      2.00000
    121       2.3297      2.06731
    122       2.4935      1.48977
    123       2.5113      1.35534
    124       2.5663      0.89894
    125       2.5768      0.81158
    126       2.5962      0.65448
    127       2.6043      0.59177
    128       2.6146      0.51530
    129       2.6193      0.48124
    130       2.6302      0.40638
    131       2.6369      0.36327
    132       2.6420      0.33130
    133       2.6486      0.29241
    134       2.6531      0.26671
    135       2.6590      0.23497
    136       2.6617      0.22090
    137       2.6695      0.18259
    138       2.6739      0.16211
    139       2.6751      0.15653
    140       2.6806      0.13311
    141       2.6866      0.10878
    142       2.6923      0.08774
    143       2.6946      0.07959
    144       2.6995      0.06313
    145       2.7033      0.05111
    146       2.7069      0.04017
    147       2.7115      0.02752
    148       2.7153      0.01745
    149       2.7201      0.00591
    150       2.7234     -0.00147
    151       2.7268     -0.00863
    152       2.7322     -0.01898

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7030      2.00000
      2     -32.6927      2.00000
      3     -32.6743      2.00000
      4     -32.6585      2.00000
      5     -32.6540      2.00000
      6     -32.5429      2.00000
      7     -32.4906      2.00000
      8     -32.3813      2.00000
      9     -32.3549      2.00000
     10     -32.3457      2.00000
     11     -32.2524      2.00000
     12     -32.1875      2.00000
     13     -16.0602      2.00000
     14     -16.0466      2.00000
     15     -15.9752      2.00000
     16     -15.9653      2.00000
     17     -15.7728      2.00000
     18     -15.7626      2.00000
     19     -15.7241      2.00000
     20     -15.6936      2.00000
     21     -15.6798      2.00000
     22     -15.6579      2.00000
     23     -15.6296      2.00000
     24     -15.6187      2.00000
     25     -15.6089      2.00000
     26     -15.5630      2.00000
     27     -15.5608      2.00000
     28     -15.5431      2.00000
     29     -15.5073      2.00000
     30     -15.4894      2.00000
     31     -15.4703      2.00000
     32     -15.4584      2.00000
     33     -15.3915      2.00000
     34     -15.3644      2.00000
     35     -15.3628      2.00000
     36     -15.3281      2.00000
     37     -15.3216      2.00000
     38     -15.3002      2.00000
     39     -15.2889      2.00000
     40     -15.2698      2.00000
     41     -15.2508      2.00000
     42     -15.2165      2.00000
     43     -15.1950      2.00000
     44     -15.1718      2.00000
     45     -15.1487      2.00000
     46     -15.1381      2.00000
     47     -15.0096      2.00000
     48     -14.9764      2.00000
     49     -10.4760      2.00000
     50     -10.4469      2.00000
     51     -10.2451      2.00000
     52     -10.2426      2.00000
     53      -9.9389      2.00000
     54      -9.9212      2.00000
     55      -9.6977      2.00000
     56      -9.6644      2.00000
     57      -9.4548      2.00000
     58      -9.4238      2.00000
     59      -9.3969      2.00000
     60      -9.3764      2.00000
     61      -9.2710      2.00000
     62      -9.2372      2.00000
     63      -9.1185      2.00000
     64      -9.1032      2.00000
     65      -9.0010      2.00000
     66      -8.9231      2.00000
     67      -2.5047      2.00000
     68      -2.4593      2.00000
     69      -2.1089      2.00000
     70      -2.0813      2.00000
     71      -2.0190      2.00000
     72      -2.0000      2.00000
     73      -1.8122      2.00000
     74      -1.7941      2.00000
     75      -1.6166      2.00000
     76      -1.5930      2.00000
     77      -1.5128      2.00000
     78      -1.4944      2.00000
     79      -1.3527      2.00000
     80      -1.3359      2.00000
     81      -1.1591      2.00000
     82      -1.1367      2.00000
     83      -1.0430      2.00000
     84      -1.0272      2.00000
     85      -0.9387      2.00000
     86      -0.9074      2.00000
     87      -0.7985      2.00000
     88      -0.7819      2.00000
     89      -0.6557      2.00000
     90      -0.6157      2.00000
     91      -0.5777      2.00000
     92      -0.5454      2.00000
     93      -0.4840      2.00000
     94      -0.4390      2.00000
     95      -0.3585      2.00000
     96      -0.3204      2.00000
     97      -0.2508      2.00000
     98      -0.2399      2.00000
     99      -0.1173      2.00000
    100      -0.0738      2.00000
    101      -0.0528      2.00000
    102       0.0044      2.00000
    103       0.0171      2.00000
    104       0.0391      2.00000
    105       0.1286      2.00000
    106       0.1762      2.00000
    107       0.2081      2.00000
    108       0.2350      2.00000
    109       0.2912      2.00000
    110       0.3083      2.00000
    111       0.4049      2.00000
    112       0.4542      2.00000
    113       0.5108      2.00000
    114       0.5628      2.00000
    115       0.6917      2.00000
    116       0.7015      2.00000
    117       0.7820      2.00000
    118       0.8214      2.00000
    119       1.1061      2.00000
    120       1.1644      2.00000
    121       2.4463      1.78285
    122       2.4633      1.68913
    123       2.5432      1.09443
    124       2.5439      1.08833
    125       2.5819      0.76909
    126       2.5898      0.70569
    127       2.5997      0.62737
    128       2.6024      0.60598
    129       2.6225      0.45893
    130       2.6255      0.43845
    131       2.6351      0.37452
    132       2.6353      0.37352
    133       2.6445      0.31628
    134       2.6487      0.29175
    135       2.6594      0.23269
    136       2.6603      0.22802
    137       2.6703      0.17858
    138       2.6733      0.16478
    139       2.6843      0.11783
    140       2.6876      0.10503
    141       2.6891      0.09923
    142       2.6933      0.08394
    143       2.6962      0.07388
    144       2.6988      0.06515
    145       2.6992      0.06395
    146       2.7043      0.04795
    147       2.7055      0.04438
    148       2.7075      0.03853
    149       2.7150      0.01838
    150       2.7204      0.00531
    151       2.7253     -0.00553
    152       2.7294     -0.01370

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7095      2.00000
      2     -32.6928      2.00000
      3     -32.6690      2.00000
      4     -32.6584      2.00000
      5     -32.6527      2.00000
      6     -32.5430      2.00000
      7     -32.4938      2.00000
      8     -32.3777      2.00000
      9     -32.3547      2.00000
     10     -32.3456      2.00000
     11     -32.2596      2.00000
     12     -32.1799      2.00000
     13     -16.1128      2.00000
     14     -16.0503      2.00000
     15     -15.9717      2.00000
     16     -15.9339      2.00000
     17     -15.8007      2.00000
     18     -15.7927      2.00000
     19     -15.7770      2.00000
     20     -15.7631      2.00000
     21     -15.7291      2.00000
     22     -15.7057      2.00000
     23     -15.6565      2.00000
     24     -15.6214      2.00000
     25     -15.5938      2.00000
     26     -15.5612      2.00000
     27     -15.5463      2.00000
     28     -15.5373      2.00000
     29     -15.5160      2.00000
     30     -15.5027      2.00000
     31     -15.4644      2.00000
     32     -15.4593      2.00000
     33     -15.4191      2.00000
     34     -15.3674      2.00000
     35     -15.3417      2.00000
     36     -15.3224      2.00000
     37     -15.3027      2.00000
     38     -15.2993      2.00000
     39     -15.2700      2.00000
     40     -15.2542      2.00000
     41     -15.2295      2.00000
     42     -15.2027      2.00000
     43     -15.1938      2.00000
     44     -15.1225      2.00000
     45     -15.1140      2.00000
     46     -15.0402      2.00000
     47     -15.0161      2.00000
     48     -14.8354      2.00000
     49     -10.5864      2.00000
     50     -10.4800      2.00000
     51     -10.3129      2.00000
     52     -10.2379      2.00000
     53     -10.0086      2.00000
     54      -9.8704      2.00000
     55      -9.7428      2.00000
     56      -9.7045      2.00000
     57      -9.5861      2.00000
     58      -9.5447      2.00000
     59      -9.4535      2.00000
     60      -9.2179      2.00000
     61      -9.2010      2.00000
     62      -9.1416      2.00000
     63      -9.0932      2.00000
     64      -9.0612      2.00000
     65      -8.9246      2.00000
     66      -8.8631      2.00000
     67      -2.4980      2.00000
     68      -2.3804      2.00000
     69      -2.2429      2.00000
     70      -2.1637      2.00000
     71      -1.9506      2.00000
     72      -1.9089      2.00000
     73      -1.7669      2.00000
     74      -1.7399      2.00000
     75      -1.7034      2.00000
     76      -1.5410      2.00000
     77      -1.4204      2.00000
     78      -1.3983      2.00000
     79      -1.3631      2.00000
     80      -1.3504      2.00000
     81      -1.1684      2.00000
     82      -1.1250      2.00000
     83      -1.0297      2.00000
     84      -0.9998      2.00000
     85      -0.9264      2.00000
     86      -0.8735      2.00000
     87      -0.7835      2.00000
     88      -0.7449      2.00000
     89      -0.6582      2.00000
     90      -0.6394      2.00000
     91      -0.5394      2.00000
     92      -0.4813      2.00000
     93      -0.4402      2.00000
     94      -0.4074      2.00000
     95      -0.3380      2.00000
     96      -0.2724      2.00000
     97      -0.2622      2.00000
     98      -0.2067      2.00000
     99      -0.1740      2.00000
    100      -0.1575      2.00000
    101      -0.0603      2.00000
    102       0.0029      2.00000
    103       0.0485      2.00000
    104       0.0761      2.00000
    105       0.0931      2.00000
    106       0.1975      2.00000
    107       0.2308      2.00000
    108       0.2363      2.00000
    109       0.2607      2.00000
    110       0.3020      2.00000
    111       0.3535      2.00000
    112       0.3806      2.00000
    113       0.4275      2.00000
    114       0.4634      2.00000
    115       0.5347      2.00000
    116       0.6478      2.00000
    117       0.7417      2.00000
    118       0.7655      2.00000
    119       1.1554      2.00000
    120       1.2278      2.00000
    121       2.2181      2.03875
    122       2.5142      1.33230
    123       2.5199      1.28736
    124       2.5584      0.96565
    125       2.5685      0.88047
    126       2.6088      0.55744
    127       2.6137      0.52146
    128       2.6173      0.49584
    129       2.6209      0.46974
    130       2.6263      0.43302
    131       2.6339      0.38230
    132       2.6416      0.33388
    133       2.6466      0.30376
    134       2.6532      0.26635
    135       2.6546      0.25875
    136       2.6586      0.23704
    137       2.6671      0.19372
    138       2.6707      0.17701
    139       2.6724      0.16912
    140       2.6860      0.11122
    141       2.6871      0.10697
    142       2.6920      0.08871
    143       2.7008      0.05880
    144       2.7020      0.05513
    145       2.7074      0.03898
    146       2.7094      0.03318
    147       2.7148      0.01891
    148       2.7172      0.01294
    149       2.7241     -0.00290
    150       2.7286     -0.01211
    151       2.7352     -0.02425
    152       2.7369     -0.02706

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7066      2.00000
      2     -32.6928      2.00000
      3     -32.6713      2.00000
      4     -32.6585      2.00000
      5     -32.6535      2.00000
      6     -32.5429      2.00000
      7     -32.4923      2.00000
      8     -32.3795      2.00000
      9     -32.3549      2.00000
     10     -32.3456      2.00000
     11     -32.2562      2.00000
     12     -32.1835      2.00000
     13     -16.0944      2.00000
     14     -16.0339      2.00000
     15     -15.9817      2.00000
     16     -15.9485      2.00000
     17     -15.7812      2.00000
     18     -15.7765      2.00000
     19     -15.7623      2.00000
     20     -15.7347      2.00000
     21     -15.6904      2.00000
     22     -15.6801      2.00000
     23     -15.6478      2.00000
     24     -15.6199      2.00000
     25     -15.5997      2.00000
     26     -15.5903      2.00000
     27     -15.5534      2.00000
     28     -15.5421      2.00000
     29     -15.5113      2.00000
     30     -15.4820      2.00000
     31     -15.4609      2.00000
     32     -15.4489      2.00000
     33     -15.4049      2.00000
     34     -15.3884      2.00000
     35     -15.3523      2.00000
     36     -15.3245      2.00000
     37     -15.3094      2.00000
     38     -15.2939      2.00000
     39     -15.2732      2.00000
     40     -15.2626      2.00000
     41     -15.2374      2.00000
     42     -15.2173      2.00000
     43     -15.1935      2.00000
     44     -15.1530      2.00000
     45     -15.1282      2.00000
     46     -15.0671      2.00000
     47     -15.0215      2.00000
     48     -14.9070      2.00000
     49     -10.5355      2.00000
     50     -10.4592      2.00000
     51     -10.2822      2.00000
     52     -10.2358      2.00000
     53      -9.9856      2.00000
     54      -9.8926      2.00000
     55      -9.7124      2.00000
     56      -9.6773      2.00000
     57      -9.5544      2.00000
     58      -9.5151      2.00000
     59      -9.4107      2.00000
     60      -9.2640      2.00000
     61      -9.2547      2.00000
     62      -9.1564      2.00000
     63      -9.1056      2.00000
     64      -9.0766      2.00000
     65      -8.9667      2.00000
     66      -8.8996      2.00000
     67      -2.5024      2.00000
     68      -2.4375      2.00000
     69      -2.1614      2.00000
     70      -2.1481      2.00000
     71      -1.9906      2.00000
     72      -1.8789      2.00000
     73      -1.7994      2.00000
     74      -1.7774      2.00000
     75      -1.7160      2.00000
     76      -1.5440      2.00000
     77      -1.4735      2.00000
     78      -1.4138      2.00000
     79      -1.3438      2.00000
     80      -1.2890      2.00000
     81      -1.2084      2.00000
     82      -1.1831      2.00000
     83      -1.0926      2.00000
     84      -0.9787      2.00000
     85      -0.8814      2.00000
     86      -0.8794      2.00000
     87      -0.7544      2.00000
     88      -0.7238      2.00000
     89      -0.6904      2.00000
     90      -0.6477      2.00000
     91      -0.6221      2.00000
     92      -0.5798      2.00000
     93      -0.4401      2.00000
     94      -0.4101      2.00000
     95      -0.3340      2.00000
     96      -0.2686      2.00000
     97      -0.2418      2.00000
     98      -0.2215      2.00000
     99      -0.1839      2.00000
    100      -0.1228      2.00000
    101      -0.0867      2.00000
    102      -0.0096      2.00000
    103       0.0670      2.00000
    104       0.1313      2.00000
    105       0.1456      2.00000
    106       0.1685      2.00000
    107       0.2000      2.00000
    108       0.2574      2.00000
    109       0.2688      2.00000
    110       0.3011      2.00000
    111       0.3599      2.00000
    112       0.3719      2.00000
    113       0.4660      2.00000
    114       0.5078      2.00000
    115       0.6354      2.00000
    116       0.6751      2.00000
    117       0.7388      2.00000
    118       0.8161      2.00000
    119       1.1256      2.00000
    120       1.2123      2.00000
    121       2.3305      2.06699
    122       2.4971      1.46363
    123       2.5087      1.37525
    124       2.5662      0.90023
    125       2.5771      0.80935
    126       2.5967      0.65030
    127       2.6063      0.57674
    128       2.6164      0.50176
    129       2.6193      0.48113
    130       2.6333      0.38637
    131       2.6370      0.36262
    132       2.6458      0.30855
    133       2.6466      0.30428
    134       2.6525      0.27034
    135       2.6590      0.23497
    136       2.6609      0.22524
    137       2.6674      0.19269
    138       2.6751      0.15678
    139       2.6760      0.15257
    140       2.6829      0.12353
    141       2.6878      0.10407
    142       2.6892      0.09888
    143       2.6960      0.07474
    144       2.7004      0.06003
    145       2.7044      0.04775
    146       2.7068      0.04044
    147       2.7080      0.03726
    148       2.7130      0.02353
    149       2.7177      0.01174
    150       2.7204      0.00518
    151       2.7270     -0.00898
    152       2.7369     -0.02699

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7030      2.00000
      2     -32.6927      2.00000
      3     -32.6743      2.00000
      4     -32.6584      2.00000
      5     -32.6540      2.00000
      6     -32.5428      2.00000
      7     -32.4905      2.00000
      8     -32.3812      2.00000
      9     -32.3549      2.00000
     10     -32.3456      2.00000
     11     -32.2523      2.00000
     12     -32.1875      2.00000
     13     -16.0599      2.00000
     14     -16.0461      2.00000
     15     -15.9758      2.00000
     16     -15.9652      2.00000
     17     -15.7717      2.00000
     18     -15.7606      2.00000
     19     -15.7166      2.00000
     20     -15.6883      2.00000
     21     -15.6862      2.00000
     22     -15.6636      2.00000
     23     -15.6361      2.00000
     24     -15.6236      2.00000
     25     -15.6133      2.00000
     26     -15.5668      2.00000
     27     -15.5562      2.00000
     28     -15.5422      2.00000
     29     -15.5009      2.00000
     30     -15.4973      2.00000
     31     -15.4694      2.00000
     32     -15.4555      2.00000
     33     -15.3818      2.00000
     34     -15.3667      2.00000
     35     -15.3561      2.00000
     36     -15.3291      2.00000
     37     -15.3201      2.00000
     38     -15.3048      2.00000
     39     -15.2825      2.00000
     40     -15.2769      2.00000
     41     -15.2458      2.00000
     42     -15.2206      2.00000
     43     -15.1936      2.00000
     44     -15.1717      2.00000
     45     -15.1471      2.00000
     46     -15.1409      2.00000
     47     -15.0114      2.00000
     48     -14.9771      2.00000
     49     -10.4752      2.00000
     50     -10.4461      2.00000
     51     -10.2453      2.00000
     52     -10.2430      2.00000
     53      -9.9415      2.00000
     54      -9.9237      2.00000
     55      -9.6968      2.00000
     56      -9.6651      2.00000
     57      -9.4415      2.00000
     58      -9.4188      2.00000
     59      -9.4071      2.00000
     60      -9.3667      2.00000
     61      -9.2918      2.00000
     62      -9.2354      2.00000
     63      -9.1130      2.00000
     64      -9.0996      2.00000
     65      -9.0036      2.00000
     66      -8.9247      2.00000
     67      -2.5084      2.00000
     68      -2.4616      2.00000
     69      -2.1197      2.00000
     70      -2.0943      2.00000
     71      -2.0080      2.00000
     72      -1.9786      2.00000
     73      -1.8042      2.00000
     74      -1.7897      2.00000
     75      -1.6294      2.00000
     76      -1.6140      2.00000
     77      -1.4773      2.00000
     78      -1.4543      2.00000
     79      -1.3656      2.00000
     80      -1.3522      2.00000
     81      -1.1983      2.00000
     82      -1.1523      2.00000
     83      -1.0042      2.00000
     84      -0.9654      2.00000
     85      -0.9205      2.00000
     86      -0.8996      2.00000
     87      -0.8635      2.00000
     88      -0.8402      2.00000
     89      -0.6973      2.00000
     90      -0.6843      2.00000
     91      -0.5428      2.00000
     92      -0.5171      2.00000
     93      -0.4564      2.00000
     94      -0.4394      2.00000
     95      -0.3532      2.00000
     96      -0.3299      2.00000
     97      -0.2012      2.00000
     98      -0.1982      2.00000
     99      -0.1038      2.00000
    100      -0.0907      2.00000
    101      -0.0664      2.00000
    102       0.0090      2.00000
    103       0.0316      2.00000
    104       0.0580      2.00000
    105       0.0682      2.00000
    106       0.1248      2.00000
    107       0.2462      2.00000
    108       0.2515      2.00000
    109       0.3372      2.00000
    110       0.3653      2.00000
    111       0.4021      2.00000
    112       0.4284      2.00000
    113       0.4523      2.00000
    114       0.5015      2.00000
    115       0.6993      2.00000
    116       0.7073      2.00000
    117       0.7899      2.00000
    118       0.8249      2.00000
    119       1.1110      2.00000
    120       1.1710      2.00000
    121       2.4487      1.77071
    122       2.4685      1.65802
    123       2.5388      1.13104
    124       2.5404      1.11791
    125       2.5801      0.78458
    126       2.5960      0.65621
    127       2.5978      0.64188
    128       2.6047      0.58876
    129       2.6221      0.46178
    130       2.6267      0.42976
    131       2.6311      0.40066
    132       2.6386      0.35219
    133       2.6455      0.31043
    134       2.6521      0.27259
    135       2.6561      0.25027
    136       2.6621      0.21910
    137       2.6742      0.16066
    138       2.6769      0.14864
    139       2.6813      0.13031
    140       2.6838      0.12011
    141       2.6883      0.10227
    142       2.6930      0.08496
    143       2.6960      0.07475
    144       2.6996      0.06272
    145       2.7032      0.05138
    146       2.7058      0.04338
    147       2.7108      0.02946
    148       2.7116      0.02704
    149       2.7144      0.01984
    150       2.7163      0.01505
    151       2.7247     -0.00428
    152       2.7304     -0.01560


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.379 -18.255   0.052  -0.120   0.045  -0.032   0.072  -0.027
-18.255   9.387  -0.025   0.058  -0.022   0.019  -0.044   0.017
  0.052  -0.025  13.406   0.001   0.002  -6.390  -0.001  -0.001
 -0.120   0.058   0.001  13.398   0.000  -0.001  -6.372  -0.002
  0.045  -0.022   0.002   0.000  13.395  -0.001  -0.002  -6.376
 -0.032   0.019  -6.390  -0.001  -0.001  14.260   0.002   0.003
  0.072  -0.044  -0.001  -6.372  -0.002   0.002  14.244   0.002
 -0.027   0.017  -0.001  -0.002  -6.376   0.003   0.002  14.245
  0.003   0.000   0.017  -0.001   0.015  -0.007   0.000  -0.008
  0.001  -0.000  -0.036   0.016  -0.001   0.016  -0.008   0.000
 -0.000   0.000  -0.010  -0.046  -0.009   0.005   0.019   0.004
 -0.000  -0.000  -0.001   0.014  -0.038   0.000  -0.007   0.016
 -0.004   0.001  -0.017  -0.001   0.013   0.009   0.000  -0.006
 -0.005  -0.000  -0.031   0.002  -0.030   0.016  -0.001   0.017
 -0.003   0.000   0.069  -0.031   0.002  -0.034   0.017  -0.001
  0.002  -0.001   0.019   0.087   0.017  -0.010  -0.042  -0.008
 -0.001   0.000   0.002  -0.026   0.072  -0.001   0.014  -0.035
  0.009  -0.002   0.033   0.001  -0.025  -0.018  -0.000   0.012
  0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.001  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.003  -0.001   0.000  -0.009  -0.002   0.001   0.000   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002   0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.001   0.003  -0.001   0.000
  0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.001  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.001   0.000  -0.009  -0.002   0.001   0.000   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.986  -0.035   0.003  -0.008   0.003  -0.000  -0.005   0.001   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.035   0.580   0.010  -0.138   0.038  -0.002   0.025  -0.007  -0.021  -0.041  -0.069   0.046  -0.041  -0.004  -0.009  -0.010
  0.003   0.010   2.022  -0.003  -0.008  -0.007   0.002   0.005   0.015  -0.078   0.012  -0.033   0.017  -0.001  -0.006   0.002
 -0.008  -0.138  -0.003   2.005   0.003   0.002   0.004  -0.002  -0.032   0.011  -0.084  -0.003  -0.000  -0.004  -0.001  -0.006
  0.003   0.038  -0.008   0.003   2.020   0.005  -0.002  -0.006   0.007  -0.032  -0.034  -0.076   0.036  -0.001  -0.004  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.006   0.019  -0.004   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.025   0.002   0.004  -0.002  -0.001   0.004   0.001   0.012  -0.007   0.020   0.003   0.000   0.002  -0.001   0.003
  0.001  -0.007   0.005  -0.002  -0.006  -0.001   0.001   0.006  -0.003   0.012   0.012   0.019  -0.010  -0.000   0.002   0.002
  0.008  -0.021   0.015  -0.032   0.007  -0.006   0.012  -0.003   0.350  -0.042   0.113   0.027   0.014   0.051  -0.007   0.019
  0.004  -0.041  -0.078   0.011  -0.032   0.019  -0.007   0.012  -0.042   0.341  -0.040   0.108   0.051  -0.007   0.050  -0.006
  0.012  -0.069   0.012  -0.084  -0.034  -0.004   0.020   0.012   0.113  -0.040   0.332   0.027   0.036   0.020  -0.006   0.046
 -0.005   0.046  -0.033  -0.003  -0.076   0.012   0.003   0.019   0.027   0.108   0.027   0.313   0.062   0.002   0.018   0.004
  0.001  -0.041   0.017  -0.000   0.036  -0.004   0.000  -0.010   0.014   0.051   0.036   0.062   0.474   0.003   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.007   0.020   0.002   0.003   0.008  -0.001   0.003
  0.001  -0.009  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.007   0.050  -0.006   0.018   0.010  -0.001   0.008  -0.001
  0.001  -0.010   0.002  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.046   0.004   0.005   0.003  -0.001   0.007
 -0.000   0.007  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.002   0.018   0.004   0.045   0.011   0.000   0.003   0.001
 -0.002  -0.007   0.004   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.011   0.066   0.001   0.002   0.001
 -0.013   0.066  -0.023   0.026  -0.077   0.016  -0.013   0.011  -0.110   0.035  -0.153  -0.115  -0.271  -0.017   0.003  -0.022
  0.033  -0.404  -0.005  -0.017  -0.005   0.018  -0.031  -0.002  -0.302   0.111  -0.147   0.011   0.061  -0.047   0.021  -0.022
 -0.006   0.192  -0.147  -0.030   0.078   0.022   0.015  -0.039   0.038  -0.364   0.044  -0.235  -0.247   0.007  -0.061   0.008
  0.001   0.085   0.026  -0.147  -0.021  -0.010   0.017   0.000   0.151  -0.033  -0.109  -0.051  -0.039   0.023  -0.008  -0.017
  0.022  -0.218   0.081   0.058  -0.127  -0.040  -0.011   0.014  -0.045  -0.245  -0.001  -0.369  -0.270  -0.005  -0.039  -0.000
  0.002   0.032   0.059   0.002   0.076  -0.027   0.004  -0.026   0.055  -0.244  -0.011  -0.200  -0.223   0.008  -0.041  -0.001
 -0.019   0.001   0.134   0.036   0.001  -0.032  -0.019   0.000  -0.165   0.186  -0.146   0.038   0.445  -0.028   0.032  -0.020
  0.013  -0.049   0.041  -0.030   0.088  -0.023   0.015  -0.014   0.164  -0.021   0.157   0.133   0.289   0.021  -0.002   0.024
 -0.036   0.440   0.008   0.009  -0.002  -0.019   0.035   0.005   0.327  -0.138   0.174  -0.013  -0.059   0.053  -0.024   0.025
  0.007  -0.203   0.175   0.038  -0.094  -0.030  -0.018   0.045  -0.011   0.434  -0.075   0.273   0.255  -0.005   0.071  -0.010
 -0.001  -0.072  -0.027   0.163   0.027   0.010  -0.021  -0.002  -0.179   0.043   0.140   0.046   0.032  -0.027   0.009   0.021
 -0.024   0.249  -0.094  -0.062   0.143   0.044   0.011  -0.018   0.073   0.270  -0.041   0.428   0.304   0.008   0.043  -0.003
 -0.002  -0.028  -0.067   0.002  -0.089   0.030  -0.006   0.030  -0.044   0.293  -0.001   0.240   0.229  -0.008   0.047  -0.000
  0.019  -0.001  -0.151  -0.041  -0.004   0.036   0.021   0.001   0.214  -0.205   0.145  -0.024  -0.542   0.034  -0.035   0.022


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0434: real time      0.0436
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7622: real time      0.7622
    STRESS:  cpu time      1.0817: real time      1.0818
    FORCOR:  cpu time      0.0210: real time      0.0210
    FORHAR:  cpu time      0.0063: real time      0.0063
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4443.50893  4061.01574-13870.06545   -11.65381   -11.01381   235.07928
  Hartree  9316.36540  8945.94822 -6834.89786    -8.30012    -8.43144   100.73711
  E(xc)   -1030.04240 -1030.43277 -1033.49581    -0.05907    -0.04081     0.81163
  Local  -18712.99776-17951.11423 15770.05255    20.28876    18.97949  -335.91022
  n-local  2080.92917  2083.99304  2093.52195     0.08298     0.28071    -4.82353
  augment  -542.74210  -539.69255  -538.54004     0.21620     0.21875    -0.22043
  Kinetic  3920.50450  3897.39977  3892.82988     0.16343     0.24883     8.13616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.76361   -19.17212    -6.88414     0.73840     0.24173     3.81000
  in kB     -13.74569   -24.48380    -8.79140     0.94297     0.30870     4.86557
  external pressure =      -15.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.599E+02 -.100E+03 0.617E+03   0.576E+02 0.978E+02 -.611E+03   0.199E+01 0.284E+01 -.540E+01   0.630E-02 0.472E-01 -.193E-01
   -.997E+02 -.188E+03 -.590E+03   0.957E+02 0.187E+03 0.585E+03   0.389E+01 0.976E+00 0.489E+01   -.344E-02 0.524E-01 0.447E-01
   0.958E+02 -.125E+03 -.285E+02   -.933E+02 0.126E+03 0.254E+02   -.242E+01 -.544E+00 0.299E+01   -.123E-01 0.200E-01 0.287E-01
   -.560E+02 0.862E+02 0.605E+03   0.535E+02 -.842E+02 -.599E+03   0.220E+01 -.254E+01 -.509E+01   0.765E-03 -.386E-01 0.129E+00
   -.935E+02 0.164E+03 -.599E+03   0.895E+02 -.164E+03 0.594E+03   0.388E+01 -.236E+00 0.528E+01   0.731E-01 0.865E-01 0.226E+00
   0.972E+02 0.120E+03 -.259E+02   -.945E+02 -.121E+03 0.228E+02   -.278E+01 0.100E+01 0.257E+01   -.755E-02 -.128E+00 0.259E+00
   0.146E+02 -.139E+02 0.661E+03   -.138E+02 0.127E+02 -.654E+03   -.801E+00 0.753E+00 -.560E+01   -.218E-01 -.405E-01 -.643E-02
   0.203E+02 0.475E+02 -.522E+03   -.195E+02 -.466E+02 0.518E+03   -.116E+01 -.248E+00 0.416E+01   -.366E-01 -.129E+00 0.694E-01
   0.184E+02 0.277E+02 -.404E+02   -.188E+02 -.267E+02 0.372E+02   0.541E+00 -.158E+01 0.353E+01   -.408E-01 0.148E+00 0.118E+00
   0.242E+02 0.449E+02 0.648E+03   -.232E+02 -.435E+02 -.642E+03   -.111E+01 -.108E+01 -.511E+01   0.177E-01 -.294E-01 0.120E-01
   0.640E+01 -.237E+02 -.529E+03   -.602E+01 0.231E+02 0.524E+03   -.353E+00 0.487E+00 0.523E+01   0.760E-01 -.278E+00 0.124E+00
   0.891E+01 -.423E+02 -.690E+02   -.944E+01 0.413E+02 0.666E+02   0.634E+00 0.103E+01 0.217E+01   0.302E-01 0.125E+00 0.139E+00
   0.532E+01 -.519E+02 0.365E+03   -.447E+01 0.526E+02 -.364E+03   -.395E+00 -.112E+01 -.144E+01   -.114E-01 0.440E-01 -.228E-01
   0.186E+02 -.782E+02 -.344E+03   -.189E+02 0.776E+02 0.344E+03   0.260E+00 0.375E+00 0.983E-01   -.245E-01 0.108E+00 0.536E-01
   0.123E+02 0.138E+01 0.266E+02   -.124E+02 -.150E+01 -.265E+02   -.542E-01 -.534E-01 0.131E+00   -.362E-02 -.829E-02 0.466E-01
   0.243E+02 0.432E+02 0.360E+03   -.229E+02 -.442E+02 -.359E+03   -.143E+01 0.144E+01 -.134E+01   0.153E-02 0.162E-01 0.765E-03
   0.547E+01 0.677E+02 -.344E+03   -.600E+01 -.676E+02 0.344E+03   0.568E+00 0.281E+00 0.631E+00   0.749E-01 0.283E+00 0.106E+00
   0.465E+01 0.158E+02 0.247E+02   -.457E+01 -.155E+02 -.240E+02   -.722E-01 -.365E+00 -.109E+01   -.113E-02 -.400E-01 0.517E-01
   0.518E+02 0.395E+02 0.341E+03   -.527E+02 -.390E+02 -.341E+03   0.146E+01 0.102E+00 0.478E+00   -.731E-02 -.184E-01 -.363E-02
   0.895E+02 0.860E+02 -.356E+03   -.899E+02 -.869E+02 0.356E+03   0.934E+00 0.125E+01 -.720E+00   0.206E+00 -.143E+00 0.899E-02
   -.338E+02 0.397E+02 0.106E+02   0.341E+02 -.402E+02 -.108E+02   -.660E+00 0.901E+00 -.329E+00   0.762E-01 -.188E+00 0.310E+00
   0.539E+02 -.406E+02 0.345E+03   -.548E+02 0.401E+02 -.345E+03   0.140E+01 -.134E+00 0.169E+00   -.308E-01 0.370E-02 0.677E-02
   0.106E+03 -.912E+02 -.359E+03   -.106E+03 0.923E+02 0.359E+03   -.171E+00 -.160E+01 -.774E+00   -.385E-01 0.355E-02 0.200E-02
   -.265E+02 -.419E+02 0.276E+02   0.270E+02 0.425E+02 -.277E+02   -.560E+00 -.616E+00 0.298E-01   -.347E-01 -.748E-02 0.150E-01
   -.583E+02 -.536E+02 -.678E+02   0.580E+02 0.528E+02 0.679E+02   0.176E+00 0.728E+00 -.281E+00   0.527E-01 0.223E-01 0.205E-01
   -.249E+02 -.474E+02 0.302E+03   0.257E+02 0.482E+02 -.302E+03   -.138E+01 -.135E+01 -.110E+01   0.356E-01 0.176E-01 0.880E-02
   -.789E+02 -.721E+02 -.348E+03   0.778E+02 0.713E+02 0.348E+03   0.149E+01 0.815E+00 0.330E-01   0.156E-01 -.343E-01 0.258E-01
   -.476E+02 0.326E+02 -.724E+02   0.475E+02 -.323E+02 0.721E+02   0.299E-01 -.315E+00 0.178E+00   -.131E+00 0.770E-01 0.241E+00
   -.254E+02 0.541E+02 0.297E+03   0.262E+02 -.548E+02 -.297E+03   -.135E+01 0.130E+01 -.976E+00   -.232E-02 -.343E-01 0.960E-02
   -.582E+02 0.992E+02 -.340E+03   0.579E+02 -.974E+02 0.340E+03   0.359E+00 -.187E+01 0.290E+00   -.570E-01 -.227E+00 -.185E-01
 -----------------------------------------------------------------------------------------------
   -.535E+01 -.347E+00 -.565E+01   0.568E-13 -.171E-12 0.227E-12   0.513E+01 0.641E+00 0.362E+01   0.202E+00 -.290E+00 0.199E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.250968      0.575723      0.523622
      1.65847      4.28524      4.46419        -0.077681     -0.149497      0.197163
      5.58987      3.25487      2.35888         0.060231      0.060926     -0.146003
      5.59290     10.85131      0.43811        -0.319319     -0.528414      0.693437
      5.28958     10.90673      4.52297        -0.127146      0.295101     -0.164338
      1.89183     12.08006      2.38685        -0.117644     -0.025461     -0.250887
      0.94817      0.63679      0.43811         0.002181     -0.495245      0.694007
      0.59699      0.58142      4.29432        -0.421558      0.499803      0.164650
      6.39500      7.21935      2.21023         0.086394     -0.408144      0.434308
      4.66562     14.69641      0.43811        -0.119116      0.284480      0.855323
      4.29004     14.79686      4.28776         0.111300     -0.434322      0.394367
      2.62399      8.12106      2.32461         0.140040      0.205587     -0.043778
      1.06958      7.21918      0.43811         0.448036     -0.400460     -0.346885
      0.88050      6.87412      4.20864         0.029173     -0.207722     -0.144988
      6.15789      0.50034      2.28528        -0.134483     -0.178689      0.286797
      4.78703      8.11402      0.43811         0.018057      0.510215     -0.375145
      4.62904      8.25749      4.16962         0.109311      0.644608      0.185497
      2.41271     14.89331      2.37945         0.005543     -0.105724     -0.281205
      2.71433     10.43072      0.43811         0.522894      0.574043      0.420203
      2.76624     11.97721      5.09649         0.669958      0.244210     -0.590588
      4.74801     12.55317      2.40269        -0.202173      0.223918     -0.251397
      6.43178      4.90248      0.43811         0.463128     -0.549851      0.290021
      6.62240      3.30735      5.06162         0.177959     -0.469649     -0.553716
      1.00532      2.73350      2.31253        -0.107096     -0.035704     -0.062451
      3.55223      5.26346      2.56610        -0.013549     -0.009775     -0.126401
      3.75909      2.19525      0.43811        -0.626251     -0.594226     -0.824567
      2.71882      1.64460      5.50357         0.426187      0.047493     -0.253438
      7.30732     10.00312      2.54732        -0.121317      0.129525      0.096222
      0.04164     13.13795      0.43811        -0.622783      0.560712     -0.759721
     -0.89193     13.81808      5.38169        -0.009307     -0.263462     -0.060110
 -----------------------------------------------------------------------------------
    total drift:                               -0.015897      0.004320     -0.034592


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.36199830 eV

  energy  without entropy=     -189.83976903  energy(sigma->0) =     -190.18792188
 
 d Force = 0.4149972E-01[-0.292E-02, 0.859E-01]  d Energy = 0.5338616E-01-0.119E-01
 d Force = 0.1301195E+03[ 0.126E+03, 0.135E+03]  d Ewald  = 0.1302552E+03-0.136E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0250: real time      0.0250


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -10.76361      0.73840      3.81000
      0.73840    -19.17212      0.24173
      3.81000      0.24173     -6.88414
  FORCES: max atom, RMS     0.925892    0.376648
  FORCE total and by dimension    2.062986    0.669958
  Stress total and by dimension   23.686632   19.172123


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0072: real time      0.0233
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1942: real time      0.1942
     LOOP+:  cpu time    172.4716: real time    173.3831


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.0189: real time      2.0191
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0518
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.0974: real time      2.0976

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1879458E+00  (-0.3961736E+01)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.3263790 magnetization 

 Broyden mixing:
  rms(total) = 0.48529E+00    rms(broyden)= 0.48525E+00
  rms(prec ) = 0.49041E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.55946866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57565578
  PAW double counting   =     19439.99412749   -19108.98092287
  entropy T*S    EENTRO =        -0.53500625
  eigenvalues    EBANDS =     -2268.63235491
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.17361561 eV

  energy without entropy =     -189.63860935  energy(sigma->0) =     -189.99528019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0297: real time      0.0384
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7392: real time      2.7428
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0485
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8189: real time      2.8357

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.5626453E+00  (-0.4457426E+00)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.1227941 magnetization 

 Broyden mixing:
  rms(total) = 0.12810E+01    rms(broyden)= 0.12808E+01
  rms(prec ) = 0.17922E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1611
  0.1611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11390.45511086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57234545
  PAW double counting   =     19485.94454677   -19154.93909640
  entropy T*S    EENTRO =        -0.49515278
  eigenvalues    EBANDS =     -2268.32814692
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.73626093 eV

  energy without entropy =     -190.24110815  energy(sigma->0) =     -190.57121000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0219: real time      0.0297
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.2215: real time      3.2302
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2946: real time      3.3111

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.1199384E+01  (-0.1293596E+01)
 number of electron     252.0000021 magnetization 
 augmentation part      -27.3477970 magnetization 

 Broyden mixing:
  rms(total) = 0.26814E+01    rms(broyden)= 0.26810E+01
  rms(prec ) = 0.37853E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1587
  0.2880  0.0294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.97098966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57953120
  PAW double counting   =     19485.09278923   -19154.13557219
  entropy T*S    EENTRO =        -0.29723904
  eigenvalues    EBANDS =     -2270.16851803
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.93564468 eV

  energy without entropy =     -191.63840565  energy(sigma->0) =     -191.83656500


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0319
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0175: real time      3.0180
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0898: real time      3.1012

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.5468772E+00  (-0.1854200E+01)
 number of electron     252.0000023 magnetization 
 augmentation part      -27.4183368 magnetization 

 Broyden mixing:
  rms(total) = 0.27402E+01    rms(broyden)= 0.27397E+01
  rms(prec ) = 0.37256E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2121
  0.5654  0.0422  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11390.00004176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.60338033
  PAW double counting   =     19485.01566940   -19154.24818772
  entropy T*S    EENTRO =        -0.24278572
  eigenvalues    EBANDS =     -2270.57491019
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.48252185 eV

  energy without entropy =     -192.23973613  energy(sigma->0) =     -192.40159328


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0284
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9413: real time      2.9423
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0137: real time      3.0217

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.2006317E-01  (-0.2062144E+01)
 number of electron     252.0000020 magnetization 
 augmentation part      -27.6234145 magnetization 

 Broyden mixing:
  rms(total) = 0.21511E+01    rms(broyden)= 0.21506E+01
  rms(prec ) = 0.28647E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2020
  0.6778  0.0618  0.0287  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11391.11424438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.64563973
  PAW double counting   =     19484.98105006   -19154.52999215
  entropy T*S    EENTRO =        -0.39434861
  eigenvalues    EBANDS =     -2269.05504349
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.50258502 eV

  energy without entropy =     -192.10823641  energy(sigma->0) =     -192.37113548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0227: real time      0.0309
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9171: real time      2.9233
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9896: real time      3.0040

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.1063222E+01  (-0.1071197E+01)
 number of electron     252.0000025 magnetization 
 augmentation part      -27.8373487 magnetization 

 Broyden mixing:
  rms(total) = 0.19958E+01    rms(broyden)= 0.19956E+01
  rms(prec ) = 0.26926E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1811
  0.7236  0.0580  0.0580  0.0329  0.0329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11392.96762860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.67598940
  PAW double counting   =     19485.12280614   -19154.86878342
  entropy T*S    EENTRO =        -0.44671796
  eigenvalues    EBANDS =     -2265.91938214
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.43936278 eV

  energy without entropy =     -190.99264482  energy(sigma->0) =     -191.29045679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8464: real time      2.8551
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0518
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9184: real time      2.9451

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.3357285E+00  (-0.5378258E+00)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4553886 magnetization 

 Broyden mixing:
  rms(total) = 0.20579E+01    rms(broyden)= 0.20577E+01
  rms(prec ) = 0.27592E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1580
  0.7317  0.0614  0.0614  0.0446  0.0270  0.0218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11393.76521158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68753242
  PAW double counting   =     19484.91636406   -19154.71857949
  entropy T*S    EENTRO =        -0.25893915
  eigenvalues    EBANDS =     -2264.92915438
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10363430 eV

  energy without entropy =     -190.84469516  energy(sigma->0) =     -191.01732126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0230: real time      0.0330
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8200: real time      2.8618
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8940: real time      2.9458

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.3680072E+00  (-0.3655100E+00)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.6710614 magnetization 

 Broyden mixing:
  rms(total) = 0.10405E+01    rms(broyden)= 0.10402E+01
  rms(prec ) = 0.13581E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1468
  0.7394  0.0764  0.0764  0.0413  0.0413  0.0263  0.0263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11394.13759777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68672512
  PAW double counting   =     19484.48369559   -19154.30853263
  entropy T*S    EENTRO =        -0.39407809
  eigenvalues    EBANDS =     -2264.03019317
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.73562714 eV

  energy without entropy =     -190.34154905  energy(sigma->0) =     -190.60426778


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8694: real time      2.8771
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9407: real time      2.9564

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.4443008E-01  (-0.2088075E+00)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.9388610 magnetization 

 Broyden mixing:
  rms(total) = 0.11729E+01    rms(broyden)= 0.11728E+01
  rms(prec ) = 0.16708E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1475
  0.7342  0.1351  0.1351  0.0453  0.0453  0.0322  0.0322  0.0202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11394.13859734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.67987633
  PAW double counting   =     19483.28397965   -19153.05186682
  entropy T*S    EENTRO =        -0.26134421
  eigenvalues    EBANDS =     -2264.16759849
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.69119707 eV

  energy without entropy =     -190.42985286  energy(sigma->0) =     -190.60408233


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8031: real time      2.8035
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8745: real time      2.8856

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.9900070E-02  (-0.1876381E+00)
 number of electron     252.0000023 magnetization 
 augmentation part      -28.4886565 magnetization 

 Broyden mixing:
  rms(total) = 0.11576E+01    rms(broyden)= 0.11574E+01
  rms(prec ) = 0.15351E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1442
  0.7310  0.1743  0.1743  0.0469  0.0469  0.0429  0.0307  0.0307  0.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11392.44301905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.65282597
  PAW double counting   =     19479.41642525   -19149.00120191
  entropy T*S    EENTRO =        -0.40688680
  eigenvalues    EBANDS =     -2265.86379427
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.68129700 eV

  energy without entropy =     -190.27441020  energy(sigma->0) =     -190.54566807


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0230: real time      0.0328
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.9582: real time      2.9585
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0516
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0392: real time      3.0493

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.1399124E+00  (-0.1756837E+00)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.4698400 magnetization 

 Broyden mixing:
  rms(total) = 0.70150E+00    rms(broyden)= 0.70129E+00
  rms(prec ) = 0.93792E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1418
  0.7196  0.2083  0.2083  0.0568  0.0568  0.0435  0.0435  0.0305  0.0305  0.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11390.95656970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.63099154
  PAW double counting   =     19475.89816557   -19145.33574109
  entropy T*S    EENTRO =        -0.46269215
  eigenvalues    EBANDS =     -2267.27989255
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.54138456 eV

  energy without entropy =     -190.07869241  energy(sigma->0) =     -190.38715385


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8334: real time      2.8338
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9057: real time      2.9153

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.9746396E-01  (-0.5919539E-01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4350841 magnetization 

 Broyden mixing:
  rms(total) = 0.39702E+00    rms(broyden)= 0.39686E+00
  rms(prec ) = 0.52713E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1446
  0.7032  0.2514  0.2514  0.0854  0.0854  0.0445  0.0445  0.0441  0.0304  0.0304
  0.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82892079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.61482539
  PAW double counting   =     19473.40117267   -19142.71799979
  entropy T*S    EENTRO =        -0.48259591
  eigenvalues    EBANDS =     -2268.39475600
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.44392061 eV

  energy without entropy =     -189.96132470  energy(sigma->0) =     -190.28305530


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0308
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9518: real time      2.9520
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0253: real time      3.0339

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.3869930E-01  (-0.5679881E-01)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.4039353 magnetization 

 Broyden mixing:
  rms(total) = 0.55847E+00    rms(broyden)= 0.55836E+00
  rms(prec ) = 0.73329E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1606
  0.5517  0.4451  0.4451  0.1555  0.0682  0.0540  0.0447  0.0447  0.0199  0.0303
  0.0303  0.0377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.62203110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.60967488
  PAW double counting   =     19472.02221582   -19141.30654550
  entropy T*S    EENTRO =        -0.49749387
  eigenvalues    EBANDS =     -2268.65279394
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.48261990 eV

  energy without entropy =     -189.98512604  energy(sigma->0) =     -190.31678862


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9046: real time      2.9052
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9781: real time      2.9891

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.4758213E-01  (-0.3301446E-01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3493249 magnetization 

 Broyden mixing:
  rms(total) = 0.23631E+00    rms(broyden)= 0.23617E+00
  rms(prec ) = 0.30949E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1531
  0.5360  0.4570  0.4570  0.1460  0.0690  0.0568  0.0568  0.0447  0.0447  0.0411
  0.0304  0.0304  0.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.40122601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59183835
  PAW double counting   =     19466.86885926   -19136.01504473
  entropy T*S    EENTRO =        -0.51648447
  eigenvalues    EBANDS =     -2268.92733399
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43503778 eV

  energy without entropy =     -189.91855331  energy(sigma->0) =     -190.26287629


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8060: real time      2.8377
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8783: real time      2.9192

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.3442904E-02  (-0.1499127E-01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3535587 magnetization 

 Broyden mixing:
  rms(total) = 0.22721E+00    rms(broyden)= 0.22718E+00
  rms(prec ) = 0.29327E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1816
  0.6015  0.6015  0.4480  0.3235  0.1855  0.0702  0.0447  0.0447  0.0199  0.0304
  0.0304  0.0553  0.0490  0.0385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.28424511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59051352
  PAW double counting   =     19466.25907221   -19135.40040658
  entropy T*S    EENTRO =        -0.52119397
  eigenvalues    EBANDS =     -2269.04657456
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43848068 eV

  energy without entropy =     -189.91728671  energy(sigma->0) =     -190.26474936


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0322
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9647: real time      2.9657
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0377: real time      3.0494

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.2213169E-01  (-0.1949151E-01)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.3013915 magnetization 

 Broyden mixing:
  rms(total) = 0.49778E+00    rms(broyden)= 0.49772E+00
  rms(prec ) = 0.66215E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1860
  0.6989  0.6989  0.3988  0.3988  0.1746  0.0717  0.0447  0.0447  0.0558  0.0558
  0.0199  0.0386  0.0304  0.0304  0.0276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.61035749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59240152
  PAW double counting   =     19463.64484397   -19132.78902559
  entropy T*S    EENTRO =        -0.53849762
  eigenvalues    EBANDS =     -2268.72433097
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.46061237 eV

  energy without entropy =     -189.92211475  energy(sigma->0) =     -190.28111316


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8954: real time      2.8956
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9678: real time      2.9788

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.2538203E-01  (-0.1690904E-01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3436674 magnetization 

 Broyden mixing:
  rms(total) = 0.17292E+00    rms(broyden)= 0.17281E+00
  rms(prec ) = 0.22267E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2292
  0.9086  0.9086  0.4793  0.4793  0.2906  0.1823  0.0707  0.0447  0.0447  0.0543
  0.0543  0.0199  0.0389  0.0304  0.0304  0.0309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.48206721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59329685
  PAW double counting   =     19461.84303978   -19130.98841319
  entropy T*S    EENTRO =        -0.52880291
  eigenvalues    EBANDS =     -2268.83663747
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43523034 eV

  energy without entropy =     -189.90642743  energy(sigma->0) =     -190.25896270


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0246: real time      0.0309
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6999: real time      2.7004
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7759: real time      2.7826

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.2691260E-02  (-0.4600220E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3573335 magnetization 

 Broyden mixing:
  rms(total) = 0.10189E+00    rms(broyden)= 0.10186E+00
  rms(prec ) = 0.12784E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2917
  1.2742  1.2742  0.5302  0.5302  0.4264  0.3225  0.1817  0.0707  0.0447  0.0447
  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.59951785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59602532
  PAW double counting   =     19458.71871415   -19127.87182380
  entropy T*S    EENTRO =        -0.52975158
  eigenvalues    EBANDS =     -2268.71053914
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43253908 eV

  energy without entropy =     -189.90278750  energy(sigma->0) =     -190.25595522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7536: real time      2.7538
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8248: real time      2.8359

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.3031807E-03  (-0.2386722E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3430600 magnetization 

 Broyden mixing:
  rms(total) = 0.11309E+00    rms(broyden)= 0.11308E+00
  rms(prec ) = 0.14520E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3633
  1.7327  1.7327  0.5850  0.5850  0.5056  0.5056  0.2909  0.1825  0.0707  0.0447
  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.53201946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59288413
  PAW double counting   =     19453.40137627   -19122.51430497
  entropy T*S    EENTRO =        -0.53233433
  eigenvalues    EBANDS =     -2268.81279771
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43284226 eV

  energy without entropy =     -189.90050793  energy(sigma->0) =     -190.25539748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0287
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.7973: real time      2.7978
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8686: real time      2.8770

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.6279895E-03  (-0.1627873E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3444419 magnetization 

 Broyden mixing:
  rms(total) = 0.79772E-01    rms(broyden)= 0.79757E-01
  rms(prec ) = 0.10347E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4309
  2.1582  2.1582  0.6736  0.6736  0.5641  0.5641  0.5024  0.2917  0.1825  0.0707
  0.0447  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.61183657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59318390
  PAW double counting   =     19446.38832081   -19115.48264342
  entropy T*S    EENTRO =        -0.53352631
  eigenvalues    EBANDS =     -2268.75006649
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43221427 eV

  energy without entropy =     -189.89868796  energy(sigma->0) =     -190.25437217


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0317
    SETDIJ:  cpu time      0.0045: real time      0.0044
     EDDAV:  cpu time      2.9006: real time      2.9009
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9712: real time      2.9829

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.2523707E-03  (-0.9838270E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3397911 magnetization 

 Broyden mixing:
  rms(total) = 0.93793E-01    rms(broyden)= 0.93784E-01
  rms(prec ) = 0.12254E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4791
  3.0219  1.7502  0.9230  0.9230  0.5652  0.5652  0.4721  0.4721  0.2884  0.1825
  0.0707  0.0447  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.55459291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59074776
  PAW double counting   =     19439.53284537   -19108.58471853
  entropy T*S    EENTRO =        -0.53387496
  eigenvalues    EBANDS =     -2268.84722718
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43246664 eV

  energy without entropy =     -189.89859168  energy(sigma->0) =     -190.25450832


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0322
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8670: real time      2.8708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9394: real time      2.9545

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.6250682E-03  (-0.4735624E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3462356 magnetization 

 Broyden mixing:
  rms(total) = 0.58406E-01    rms(broyden)= 0.58397E-01
  rms(prec ) = 0.78152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5260
  3.7497  1.4109  1.1563  1.1563  0.5866  0.5866  0.5362  0.5362  0.4364  0.2893
  0.1825  0.0707  0.0447  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304
  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.68047524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59369911
  PAW double counting   =     19434.87616155   -19103.93230797
  entropy T*S    EENTRO =        -0.53512269
  eigenvalues    EBANDS =     -2268.71815014
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43184157 eV

  energy without entropy =     -189.89671888  energy(sigma->0) =     -190.25346734


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0304
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6712: real time      2.6768
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0440: real time      0.0443
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7425: real time      2.7581

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.3373133E-03  (-0.3942276E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3658668 magnetization 

 Broyden mixing:
  rms(total) = 0.34982E-01    rms(broyden)= 0.34974E-01
  rms(prec ) = 0.46425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5491
  4.0173  1.3498  1.3498  1.2791  0.5972  0.5972  0.5501  0.5501  0.5055  0.3936
  0.2888  0.1825  0.0707  0.0447  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304
  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.81826411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59759604
  PAW double counting   =     19432.14911562   -19101.22188506
  entropy T*S    EENTRO =        -0.53112461
  eigenvalues    EBANDS =     -2268.57129596
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43150426 eV

  energy without entropy =     -189.90037965  energy(sigma->0) =     -190.25446272


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.1483: real time      2.1484
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0451
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2215: real time      2.2325

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.3861938E-04  (-0.1930328E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3628725 magnetization 

 Broyden mixing:
  rms(total) = 0.24674E-01    rms(broyden)= 0.24669E-01
  rms(prec ) = 0.32085E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5730
  4.1415  1.5432  1.5432  1.2098  0.6725  0.6725  0.5864  0.5864  0.5005  0.5005
  0.2890  0.3330  0.1825  0.0707  0.0447  0.0447  0.0543  0.0543  0.0199  0.0389
  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.80593791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59758568
  PAW double counting   =     19430.72803704   -19099.79816988
  entropy T*S    EENTRO =        -0.53246710
  eigenvalues    EBANDS =     -2268.58486728
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43146564 eV

  energy without entropy =     -189.89899854  energy(sigma->0) =     -190.25397661


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0329
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      1.8649: real time      1.8731
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9353: real time      1.9562

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.9764954E-05  (-0.1262075E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3631431 magnetization 

 Broyden mixing:
  rms(total) = 0.21273E-01    rms(broyden)= 0.21267E-01
  rms(prec ) = 0.27329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6105
  4.3825  1.7953  1.7953  1.0902  0.8576  0.8576  0.5793  0.5793  0.5288  0.5288
  0.4765  0.2936  0.2856  0.1825  0.0707  0.0447  0.0447  0.0543  0.0543  0.0199
  0.0389  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.80608086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59768761
  PAW double counting   =     19429.89378231   -19098.96416668
  entropy T*S    EENTRO =        -0.53213435
  eigenvalues    EBANDS =     -2268.58489772
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43145587 eV

  energy without entropy =     -189.89932152  energy(sigma->0) =     -190.25407776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0290
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7628: real time      1.7631
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8344: real time      1.8426

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3208085E-04  (-0.9625230E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3616275 magnetization 

 Broyden mixing:
  rms(total) = 0.20743E-01    rms(broyden)= 0.20738E-01
  rms(prec ) = 0.26998E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6463
  4.4547  2.1167  2.1167  1.0711  0.9868  0.9868  0.5872  0.5872  0.5481  0.5481
  0.5453  0.4550  0.2894  0.2640  0.1825  0.0707  0.0447  0.0447  0.0543  0.0543
  0.0199  0.0389  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.81215242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59768040
  PAW double counting   =     19429.31117662   -19098.38309667
  entropy T*S    EENTRO =        -0.53281434
  eigenvalues    EBANDS =     -2268.57663535
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43148795 eV

  energy without entropy =     -189.89867361  energy(sigma->0) =     -190.25388317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0329
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time      1.7794: real time      1.8034
       DOS:  cpu time      0.0106: real time      0.0107
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8703: real time      1.9054

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.1096221E-04  (-0.8814679E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3634892 magnetization 

 Broyden mixing:
  rms(total) = 0.17845E-01    rms(broyden)= 0.17839E-01
  rms(prec ) = 0.22986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6757
  4.5920  2.3670  2.3670  1.0875  1.0875  1.0296  0.5894  0.5894  0.6210  0.6210
  0.5298  0.5298  0.4109  0.2893  0.1825  0.2559  0.0707  0.0447  0.0447  0.0543
  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.81448612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59775954
  PAW double counting   =     19428.83930672   -19097.91458295
  entropy T*S    EENTRO =        -0.53196120
  eigenvalues    EBANDS =     -2268.57186680
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43147699 eV

  energy without entropy =     -189.89951580  energy(sigma->0) =     -190.25415659


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0320
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7517: real time      1.7525
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8250: real time      1.8356

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1214167E-04  (-0.8220048E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3645978 magnetization 

 Broyden mixing:
  rms(total) = 0.58717E-02    rms(broyden)= 0.58486E-02
  rms(prec ) = 0.68593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6928
  4.6247  2.5796  2.5796  1.1128  1.1128  1.0244  0.7275  0.7275  0.5870  0.5870
  0.5428  0.5428  0.4854  0.3380  0.2891  0.1825  0.2441  0.0707  0.0447  0.0447
  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.83364875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59817881
  PAW double counting   =     19428.71830595   -19097.79921461
  entropy T*S    EENTRO =        -0.53209588
  eigenvalues    EBANDS =     -2268.54734419
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43146485 eV

  energy without entropy =     -189.89936897  energy(sigma->0) =     -190.25409956


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0320
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      1.6772: real time      1.6773
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7486: real time      1.7599

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1742412E-04  (-0.7563366E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3659909 magnetization 

 Broyden mixing:
  rms(total) = 0.80065E-02    rms(broyden)= 0.79930E-02
  rms(prec ) = 0.10009E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7103
  4.4245  2.7721  2.7721  1.1691  1.1691  1.0853  0.8442  0.8442  0.5865  0.5865
  0.5521  0.5521  0.5542  0.5234  0.3221  0.2890  0.1825  0.2395  0.0707  0.0447
  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82848310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59795269
  PAW double counting   =     19428.72141565   -19097.80263571
  entropy T*S    EENTRO =        -0.53150031
  eigenvalues    EBANDS =     -2268.55258531
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43148227 eV

  energy without entropy =     -189.89998196  energy(sigma->0) =     -190.25431550


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0323
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6767: real time      1.7031
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0449
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7503: real time      1.7870

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3596684E-05  (-0.6630976E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3656002 magnetization 

 Broyden mixing:
  rms(total) = 0.47818E-02    rms(broyden)= 0.47568E-02
  rms(prec ) = 0.53877E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  3.9548  3.9548  2.4208  1.2769  1.1924  1.1924  0.9894  0.9894  0.5872  0.5872
  0.6212  0.6212  0.5533  0.5533  0.4625  0.2887  0.3029  0.1825  0.2349  0.0707
  0.0447  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82769152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59783801
  PAW double counting   =     19428.81446649   -19097.89702801
  entropy T*S    EENTRO =        -0.53203307
  eigenvalues    EBANDS =     -2268.55139159
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43148587 eV

  energy without entropy =     -189.89945280  energy(sigma->0) =     -190.25414151


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0227: real time      0.0314
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6569: real time      1.6969
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7304: real time      1.7791

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9073992E-05  (-0.6688148E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3670672 magnetization 

 Broyden mixing:
  rms(total) = 0.71714E-02    rms(broyden)= 0.71537E-02
  rms(prec ) = 0.86905E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  4.3393  4.3393  2.5412  1.3297  1.3297  1.2172  1.0662  1.0662  0.5873  0.5873
  0.7046  0.7046  0.5499  0.5499  0.5698  0.4386  0.2880  0.2948  0.1825  0.2329
  0.0707  0.0447  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82495849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59752183
  PAW double counting   =     19428.95513167   -19098.03669226
  entropy T*S    EENTRO =        -0.53159302
  eigenvalues    EBANDS =     -2268.55525849
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43149494 eV

  energy without entropy =     -189.89990192  energy(sigma->0) =     -190.25429727


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0281: real time      0.0355
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6383: real time      1.6433
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7182: real time      1.7306

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.3728925E-05  (-0.6372218E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3658067 magnetization 

 Broyden mixing:
  rms(total) = 0.46011E-02    rms(broyden)= 0.45720E-02
  rms(prec ) = 0.50496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  4.4509  4.4509  2.6385  1.4752  1.4752  1.2259  1.1154  1.1154  0.7577  0.7577
  0.5871  0.5871  0.5565  0.5565  0.6319  0.5520  0.3992  0.2906  0.2851  0.1825
  0.2316  0.0707  0.0447  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304
  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.81930746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59724133
  PAW double counting   =     19429.01500280   -19098.09605247
  entropy T*S    EENTRO =        -0.53230704
  eigenvalues    EBANDS =     -2268.56042964
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43149867 eV

  energy without entropy =     -189.89919163  energy(sigma->0) =     -190.25406299


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0236: real time      0.0318
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6394: real time      1.6398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7146: real time      1.7232

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.6625978E-05  (-0.6757986E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3673370 magnetization 

 Broyden mixing:
  rms(total) = 0.52924E-02    rms(broyden)= 0.52678E-02
  rms(prec ) = 0.59248E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8173
  4.6896  4.6896  2.1351  2.1351  1.3876  1.3876  1.0901  1.0901  0.8105  0.8105
  0.5871  0.5871  0.6936  0.6936  0.5535  0.5535  0.4919  0.3648  0.2898  0.2808
  0.1825  0.2310  0.0707  0.0447  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304
  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82232492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59724654
  PAW double counting   =     19429.03748721   -19098.11823825
  entropy T*S    EENTRO =        -0.53170815
  eigenvalues    EBANDS =     -2268.55832155
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43150530 eV

  energy without entropy =     -189.89979715  energy(sigma->0) =     -190.25426925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0297
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6388: real time      1.6389
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7120: real time      1.7193

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.4247577E-05  (-0.6444202E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3656524 magnetization 

 Broyden mixing:
  rms(total) = 0.51861E-02    rms(broyden)= 0.51589E-02
  rms(prec ) = 0.59173E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8245
  4.7809  4.7809  2.2901  2.2901  1.3710  1.3710  1.0931  1.0931  0.8584  0.8584
  0.7195  0.7195  0.5871  0.5871  0.5535  0.5535  0.5542  0.4411  0.3160  0.2891
  0.1825  0.2692  0.2301  0.0707  0.0447  0.0447  0.0543  0.0543  0.0199  0.0389
  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82114425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59719315
  PAW double counting   =     19429.04971590   -19098.13006991
  entropy T*S    EENTRO =        -0.53248110
  eigenvalues    EBANDS =     -2268.55907716
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43150955 eV

  energy without entropy =     -189.89902845  energy(sigma->0) =     -190.25401585


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6364: real time      1.6366
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7094: real time      1.7207

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.7157563E-05  (-0.6953435E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3669838 magnetization 

 Broyden mixing:
  rms(total) = 0.53183E-02    rms(broyden)= 0.52907E-02
  rms(prec ) = 0.58691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8268
  4.6914  4.6914  2.4109  2.2204  1.4435  1.4435  1.0857  1.0857  0.9971  0.9971
  0.7459  0.7459  0.5872  0.5872  0.5541  0.5541  0.5796  0.5796  0.4322  0.2888
  0.3032  0.1825  0.2578  0.2293  0.0707  0.0447  0.0447  0.0543  0.0543  0.0199
  0.0304  0.0304  0.0389  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82386986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59724054
  PAW double counting   =     19429.04858222   -19098.12857154
  entropy T*S    EENTRO =        -0.53192880
  eigenvalues    EBANDS =     -2268.55732308
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43151670 eV

  energy without entropy =     -189.89958790  energy(sigma->0) =     -190.25420710


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0306
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6747: real time      1.6752
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7498: real time      1.7586

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.3348829E-05  (-0.6649721E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3658662 magnetization 

 Broyden mixing:
  rms(total) = 0.51600E-02    rms(broyden)= 0.51305E-02
  rms(prec ) = 0.57467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8355
  4.7385  4.7385  2.4120  2.4120  1.3795  1.3795  1.1781  1.1781  1.0812  1.0812
  0.7775  0.7775  0.5871  0.5871  0.6484  0.6484  0.5530  0.5530  0.4976  0.3893
  0.2923  0.2873  0.1825  0.2385  0.2253  0.0707  0.0447  0.0447  0.0543  0.0543
  0.0199  0.0389  0.0304  0.0304  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82527149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59733073
  PAW double counting   =     19429.03691080   -19098.11746642
  entropy T*S    EENTRO =        -0.53247980
  eigenvalues    EBANDS =     -2268.55489768
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43152005 eV

  energy without entropy =     -189.89904026  energy(sigma->0) =     -190.25402679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0262: real time      0.0307
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6723: real time      1.6724
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7494: real time      1.7540

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.6732047E-05  (-0.7322883E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3671248 magnetization 

 Broyden mixing:
  rms(total) = 0.54167E-02    rms(broyden)= 0.53875E-02
  rms(prec ) = 0.59688E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8888
  5.3145  4.7637  2.6596  2.6596  1.7867  1.7867  1.1108  1.1108  1.1170  1.1170
  0.8339  0.8339  0.7600  0.7600  0.5871  0.5871  0.6097  0.5525  0.5525  0.4829
  0.3749  0.2909  0.2860  0.1825  0.0707  0.0447  0.0447  0.0543  0.0543  0.0199
  0.0389  0.0304  0.0304  0.0307  0.2350  0.2214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82669502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59737963
  PAW double counting   =     19429.02256371   -19098.10283841
  entropy T*S    EENTRO =        -0.53193467
  eigenvalues    EBANDS =     -2268.55435584
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43152679 eV

  energy without entropy =     -189.89959212  energy(sigma->0) =     -190.25421523


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6387: real time      1.6389
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7107: real time      1.7220

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.3472280E-05  (-0.7054518E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3658732 magnetization 

 Broyden mixing:
  rms(total) = 0.53613E-02    rms(broyden)= 0.53305E-02
  rms(prec ) = 0.59375E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9178
  5.7945  4.7342  3.0599  3.0599  1.8091  1.8091  1.1216  1.1216  1.1388  1.1388
  0.8281  0.8281  0.8050  0.8050  0.5871  0.5871  0.6588  0.5534  0.5534  0.5498
  0.4454  0.3453  0.2900  0.2832  0.1825  0.0707  0.0447  0.0447  0.0543  0.0543
  0.0199  0.0389  0.0304  0.0304  0.0307  0.2331  0.2167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82752831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59745471
  PAW double counting   =     19429.00665861   -19098.08751251
  entropy T*S    EENTRO =        -0.53252239
  eigenvalues    EBANDS =     -2268.55243418
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43153026 eV

  energy without entropy =     -189.89900787  energy(sigma->0) =     -190.25402280


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0312
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6553: real time      1.6558
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7280: real time      1.7378

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.6936469E-05  (-0.7828703E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3671442 magnetization 

 Broyden mixing:
  rms(total) = 0.55407E-02    rms(broyden)= 0.55097E-02
  rms(prec ) = 0.61159E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9528
  6.4739  4.7427  3.3013  3.3013  1.8579  1.8579  1.1358  1.1358  1.1095  1.1095
  1.0149  0.8837  0.8837  0.5871  0.5871  0.7432  0.7432  0.6880  0.5534  0.5534
  0.5412  0.4385  0.3396  0.2899  0.2826  0.1825  0.0707  0.0447  0.0447  0.0543
  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307  0.2330  0.2161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82796161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59748128
  PAW double counting   =     19428.99477176   -19098.07531190
  entropy T*S    EENTRO =        -0.53194485
  eigenvalues    EBANDS =     -2268.55292568
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43153719 eV

  energy without entropy =     -189.89959234  energy(sigma->0) =     -190.25422224


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0229: real time      0.0314
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.6525: real time      1.6526
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7277: real time      1.7364

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3751997E-05  (-0.7550146E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3658150 magnetization 

 Broyden mixing:
  rms(total) = 0.55928E-02    rms(broyden)= 0.55608E-02
  rms(prec ) = 0.61620E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9762
  7.2091  4.6463  3.2357  3.2357  1.9880  1.9880  1.2188  1.2188  1.2083  1.1210
  1.1210  0.9239  0.9239  0.7549  0.7549  0.5871  0.5871  0.7112  0.6541  0.5532
  0.5532  0.5115  0.4175  0.3270  0.2897  0.2814  0.1825  0.0707  0.0447  0.0447
  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307  0.2328  0.2154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82830809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59753359
  PAW double counting   =     19428.98281292   -19098.06386750
  entropy T*S    EENTRO =        -0.53254936
  eigenvalues    EBANDS =     -2268.55151631
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43154095 eV

  energy without entropy =     -189.89899159  energy(sigma->0) =     -190.25402449


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0225: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6577: real time      1.6578
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7315: real time      1.7407

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.7370454E-05  (-0.8411763E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3670433 magnetization 

 Broyden mixing:
  rms(total) = 0.56658E-02    rms(broyden)= 0.56329E-02
  rms(prec ) = 0.62369E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9909
  7.6699  4.5138  3.6848  2.4699  2.4699  1.8070  1.8070  1.1553  1.1553  1.0573
  1.0573  1.0425  1.0425  0.7880  0.7880  0.5871  0.5871  0.7105  0.6571  0.6571
  0.5526  0.5526  0.4900  0.3964  0.3161  0.2895  0.2802  0.1825  0.0707  0.0447
  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307  0.2327  0.2152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82805979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59753220
  PAW double counting   =     19428.97695645   -19098.05756791
  entropy T*S    EENTRO =        -0.53198359
  eigenvalues    EBANDS =     -2268.55277950
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43154832 eV

  energy without entropy =     -189.89956473  energy(sigma->0) =     -190.25422045


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0320
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6586: real time      1.6591
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7320: real time      1.7425

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.4092271E-05  (-0.8110942E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3657074 magnetization 

 Broyden mixing:
  rms(total) = 0.59022E-02    rms(broyden)= 0.58692E-02
  rms(prec ) = 0.65194E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0019
  7.8372  4.9760  3.5297  2.5171  2.5171  1.9604  1.7928  1.1444  1.1444  1.1863
  1.1863  0.9854  0.9854  0.7975  0.7975  0.5871  0.5871  0.7161  0.7161  0.7144
  0.5531  0.5531  0.5470  0.4554  0.3696  0.1825  0.0707  0.0447  0.0447  0.0543
  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307  0.3035  0.2893  0.2783  0.2326
  0.2150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82853224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59757634
  PAW double counting   =     19428.97668737   -19098.05787306
  entropy T*S    EENTRO =        -0.53259615
  eigenvalues    EBANDS =     -2268.55116848
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43155241 eV

  energy without entropy =     -189.89895626  energy(sigma->0) =     -190.25402036


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0314
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6518: real time      1.6519
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7246: real time      1.7349

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.7906398E-05  (-0.9089266E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3670456 magnetization 

 Broyden mixing:
  rms(total) = 0.58336E-02    rms(broyden)= 0.57988E-02
  rms(prec ) = 0.64184E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0187
  8.1998  5.2198  3.0049  3.0049  2.4526  2.4526  1.3770  1.3770  1.1604  1.1604
  1.1439  1.0488  1.0488  0.8423  0.8423  0.7606  0.7606  0.5871  0.5871  0.6750
  0.6750  0.5532  0.5532  0.5572  0.4540  0.3666  0.1825  0.0707  0.0447  0.0447
  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307  0.3018  0.2892  0.2779
  0.2326  0.2150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82850828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59756863
  PAW double counting   =     19428.98039431   -19098.06119081
  entropy T*S    EENTRO =        -0.53199923
  eigenvalues    EBANDS =     -2268.55217875
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43156032 eV

  energy without entropy =     -189.89956109  energy(sigma->0) =     -190.25422724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6679: real time      1.6999
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7411: real time      1.7833

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.4503570E-05  (-0.8748978E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3656999 magnetization 

 Broyden mixing:
  rms(total) = 0.61737E-02    rms(broyden)= 0.61394E-02
  rms(prec ) = 0.68047E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0327
  8.6546  5.2393  3.1528  3.1528  2.4366  2.4366  1.4080  1.4080  1.1998  1.1998
  1.0868  1.0868  1.1402  0.8524  0.8524  0.7699  0.7699  0.5871  0.5871  0.7017
  0.7017  0.6730  0.5529  0.5529  0.5134  0.4286  0.3501  0.1825  0.0707  0.0447
  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307  0.2888  0.2955
  0.2762  0.2326  0.2150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82894122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59760192
  PAW double counting   =     19428.98727105   -19098.06868029
  entropy T*S    EENTRO =        -0.53261948
  eigenvalues    EBANDS =     -2268.55055061
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43156482 eV

  energy without entropy =     -189.89894534  energy(sigma->0) =     -190.25402499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6886: real time      1.6891
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7621: real time      1.7732

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.8590960E-05  (-0.9854301E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3671015 magnetization 

 Broyden mixing:
  rms(total) = 0.60544E-02    rms(broyden)= 0.60179E-02
  rms(prec ) = 0.66778E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0491
  8.9871  5.2967  3.3857  3.3857  2.4151  2.4151  1.4340  1.4340  1.2958  1.2958
  1.1068  1.1068  1.0659  0.8777  0.8777  0.8204  0.8204  0.5871  0.5871  0.7350
  0.7350  0.5529  0.5529  0.6211  0.6076  0.4942  0.4154  0.1825  0.0707  0.0447
  0.0447  0.0543  0.0543  0.0199  0.0389  0.0304  0.0304  0.0307  0.3434  0.2885
  0.2936  0.2754  0.2326  0.2150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82874770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59758329
  PAW double counting   =     19428.99261186   -19098.07360332
  entropy T*S    EENTRO =        -0.53199668
  eigenvalues    EBANDS =     -2268.55177467
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43157341 eV

  energy without entropy =     -189.89957673  energy(sigma->0) =     -190.25424118


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0238: real time      0.0327
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6653: real time      1.6653
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7407: real time      1.7497

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.5002803E-05  (-0.9471108E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3656765 magnetization 

 Broyden mixing:
  rms(total) = 0.64582E-02    rms(broyden)= 0.64225E-02
  rms(prec ) = 0.71090E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0733
  8.9844  5.1338  3.4117  3.4117  2.3679  2.3679  1.2703  1.2703  1.0515  1.0515
  1.1542  0.9053  0.9053  0.9326  0.9326  0.7395  0.7395  0.4291  0.4291  0.4752
  0.4752  0.5901  0.5901  0.6831  0.6385  0.6385  0.5934  0.1375  0.1375  0.0792
  0.0792  0.0557  0.0557  0.0104  0.0193  0.0193  0.0358  0.0358  0.0446  0.0520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82880680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59760470
  PAW double counting   =     19428.99831696   -19098.07987681
  entropy T*S    EENTRO =        -0.53264590
  eigenvalues    EBANDS =     -2268.55052438
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43157841 eV

  energy without entropy =     -189.89893251  energy(sigma->0) =     -190.25402978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0316
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6788: real time      1.6791
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.7529: real time      1.7628

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.9505457E-05  (-0.1071660E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3671172 magnetization 

 Broyden mixing:
  rms(total) = 0.63075E-02    rms(broyden)= 0.62693E-02
  rms(prec ) = 0.69758E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0960
  9.6036  5.1274  3.7548  3.7548  2.1941  2.1941  1.3844  1.3844  1.3969  1.0815
  1.0815  0.9251  0.9251  0.8036  0.8036  0.8890  0.8890  0.4360  0.4360  0.6784
  0.6784  0.5877  0.5877  0.6854  0.6327  0.4978  0.4978  0.2563  0.1376  0.1376
  0.0897  0.0744  0.0083  0.0549  0.0549  0.0187  0.0236  0.0365  0.0365  0.0448
  0.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82845303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59758388
  PAW double counting   =     19429.00246348   -19098.08357167
  entropy T*S    EENTRO =        -0.53199633
  eigenvalues    EBANDS =     -2268.55196805
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43158792 eV

  energy without entropy =     -189.89959159  energy(sigma->0) =     -190.25425581


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0298
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6900: real time      1.6904
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7650: real time      1.7728

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5589751E-05  (-0.1028423E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3656145 magnetization 

 Broyden mixing:
  rms(total) = 0.67624E-02    rms(broyden)= 0.67252E-02
  rms(prec ) = 0.74438E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1181
 10.2553  5.1231  4.0326  4.0326  2.0838  2.0838  1.4833  1.4833  1.3841  1.1320
  1.1320  0.9185  0.9185  0.8074  0.8074  0.9076  0.9076  0.4361  0.4361  0.6180
  0.6180  0.6252  0.6252  0.6667  0.6578  0.6578  0.5380  0.5380  0.2889  0.1290
  0.1290  0.0741  0.0741  0.0761  0.0557  0.0557  0.0085  0.0176  0.0405  0.0405
  0.0377  0.0240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82846127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59760266
  PAW double counting   =     19429.00642229   -19098.08808750
  entropy T*S    EENTRO =        -0.53268083
  eigenvalues    EBANDS =     -2268.55074267
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43159351 eV

  energy without entropy =     -189.89891268  energy(sigma->0) =     -190.25403323


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0310
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6914: real time      1.6915
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7661: real time      1.7748

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1051636E-04  (-0.1168343E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3671119 magnetization 

 Broyden mixing:
  rms(total) = 0.65471E-02    rms(broyden)= 0.65070E-02
  rms(prec ) = 0.72408E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1358
 10.6140  5.1255  4.1500  4.1500  2.1647  2.1647  1.5671  1.5671  1.1363  1.1363
  1.1759  1.1759  0.9693  0.9693  0.8063  0.8063  0.4356  0.4356  0.8232  0.8232
  0.6371  0.6371  0.6889  0.6635  0.6635  0.6071  0.6071  0.5409  0.5409  0.2951
  0.1327  0.1327  0.0087  0.0551  0.0551  0.0178  0.0243  0.0372  0.0372  0.0418
  0.0799  0.0681  0.0708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82802600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59758626
  PAW double counting   =     19429.00664699   -19098.08787232
  entropy T*S    EENTRO =        -0.53199578
  eigenvalues    EBANDS =     -2268.55229700
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43160402 eV

  energy without entropy =     -189.89960825  energy(sigma->0) =     -190.25427210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0320
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7264: real time      1.7270
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.8001: real time      1.8104

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.6213762E-05  (-0.1117912E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3655621 magnetization 

 Broyden mixing:
  rms(total) = 0.71061E-02    rms(broyden)= 0.70675E-02
  rms(prec ) = 0.78310E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1476
 10.9535  5.0840  4.0935  4.0935  2.4783  2.4783  1.6718  1.6718  1.0941  1.0941
  1.2224  1.2224  0.9832  0.9832  0.8069  0.8069  0.4497  0.4497  0.6126  0.6126
  0.7320  0.7320  0.7393  0.7393  0.7111  0.6542  0.6542  0.5376  0.5376  0.5246
  0.2977  0.1385  0.1385  0.0062  0.0797  0.0706  0.0706  0.0549  0.0549  0.0177
  0.0250  0.0375  0.0375  0.0410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82833166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59761252
  PAW double counting   =     19429.00941650   -19098.09124540
  entropy T*S    EENTRO =        -0.53270481
  eigenvalues    EBANDS =     -2268.55071120
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43161024 eV

  energy without entropy =     -189.89890543  energy(sigma->0) =     -190.25404197


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0224: real time      0.0299
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7195: real time      1.7200
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.7948: real time      1.8028

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1176876E-04  (-0.1276341E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3671192 magnetization 

 Broyden mixing:
  rms(total) = 0.68047E-02    rms(broyden)= 0.67626E-02
  rms(prec ) = 0.75249E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1243
 11.0555  5.0249  4.0279  4.0279  1.7541  1.7541  1.4703  1.4703  1.1151  1.1151
  0.8960  0.8960  0.7269  0.7269  0.4151  0.4151  0.8179  0.8179  0.7735  0.7584
  0.7584  0.7165  0.6154  0.6154  0.5659  0.3972  0.1763  0.1763  0.2806  0.1197
  0.0840  0.0717  0.0717  0.0055  0.0672  0.0510  0.0510  0.0224  0.0343  0.0343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82798182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59759620
  PAW double counting   =     19429.00991468   -19098.09128077
  entropy T*S    EENTRO =        -0.53198857
  eigenvalues    EBANDS =     -2268.55223555
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43162201 eV

  energy without entropy =     -189.89963344  energy(sigma->0) =     -190.25429248


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7143: real time      1.7144
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7875: real time      1.7978

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.6891889E-05  (-0.1217668E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3654997 magnetization 

 Broyden mixing:
  rms(total) = 0.74518E-02    rms(broyden)= 0.74116E-02
  rms(prec ) = 0.82132E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1204
 11.1254  5.0246  4.0207  4.0207  1.7161  1.7161  1.5046  1.5046  1.1128  1.1128
  0.9418  0.9418  0.7559  0.7559  0.8230  0.8230  0.4085  0.4085  0.7981  0.7981
  0.6580  0.6580  0.7521  0.7085  0.5454  0.5454  0.5204  0.1699  0.1699  0.2762
  0.1183  0.0055  0.0746  0.0746  0.0231  0.0369  0.0369  0.0814  0.0402  0.0687
  0.0599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82827980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59762237
  PAW double counting   =     19429.01269367   -19098.09467144
  entropy T*S    EENTRO =        -0.53273031
  eigenvalues    EBANDS =     -2268.55061720
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43162890 eV

  energy without entropy =     -189.89889858  energy(sigma->0) =     -190.25405213


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0303
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7373: real time      1.7380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8107: real time      1.8206

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1309815E-04  (-0.1396140E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3671303 magnetization 

 Broyden mixing:
  rms(total) = 0.70816E-02    rms(broyden)= 0.70373E-02
  rms(prec ) = 0.78298E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1295
 11.1838  5.0258  4.0320  4.0320  1.8193  1.8193  1.6472  1.6472  1.0643  1.0643
  0.8867  0.8867  0.9284  0.9284  0.5305  0.5305  0.2309  0.2309  0.7699  0.7699
  0.7393  0.7393  0.8511  0.8288  0.7093  0.7093  0.4849  0.4849  0.5922  0.5922
  0.0360  0.0360  0.1140  0.0087  0.0185  0.1005  0.0345  0.0397  0.0699  0.0699
  0.0627  0.0878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82794194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59760577
  PAW double counting   =     19429.01239257   -19098.09387704
  entropy T*S    EENTRO =        -0.53197741
  eigenvalues    EBANDS =     -2268.55219776
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43164200 eV

  energy without entropy =     -189.89966459  energy(sigma->0) =     -190.25431619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7443: real time      1.7446
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.8159: real time      1.8272

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.7554303E-05  (-0.1327445E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3654413 magnetization 

 Broyden mixing:
  rms(total) = 0.78167E-02    rms(broyden)= 0.77747E-02
  rms(prec ) = 0.86177E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1549
 11.6208  5.0111  4.2391  4.2391  2.0485  2.0485  1.7081  1.7081  0.9507  0.9507
  1.0052  1.0052  0.9293  0.9293  0.2362  0.2362  0.4928  0.4928  0.7501  0.7501
  0.8624  0.8624  0.8090  0.8090  0.7216  0.7216  0.5159  0.5159  0.5427  0.5427
  0.6956  0.1465  0.0376  0.0376  0.0069  0.0228  0.0329  0.0399  0.0588  0.0674
  0.0913  0.0831  0.0831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82822172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59763196
  PAW double counting   =     19429.01503303   -19098.09714938
  entropy T*S    EENTRO =        -0.53275080
  eigenvalues    EBANDS =     -2268.55054647
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43164955 eV

  energy without entropy =     -189.89889875  energy(sigma->0) =     -190.25406595


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0325
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7054: real time      1.7082
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7797: real time      1.7926

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1464955E-04  (-0.1529243E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3671516 magnetization 

 Broyden mixing:
  rms(total) = 0.73815E-02    rms(broyden)= 0.73351E-02
  rms(prec ) = 0.81615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1517
 11.6389  5.0163  4.3466  4.3466  2.1795  2.1795  1.6187  1.6187  0.9891  0.9891
  1.0208  1.0208  0.3966  0.3966  0.9338  0.9338  0.7745  0.7745  0.8745  0.8745
  0.7570  0.7570  0.6325  0.6325  0.4760  0.4760  0.7149  0.7149  0.6543  0.5507
  0.5507  0.1093  0.1093  0.0035  0.1087  0.0994  0.0905  0.0188  0.0399  0.0399
  0.0646  0.0646  0.0443  0.0404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82795425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59761536
  PAW double counting   =     19429.01473683   -19098.09634266
  entropy T*S    EENTRO =        -0.53196184
  eigenvalues    EBANDS =     -2268.55211145
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43166420 eV

  energy without entropy =     -189.89970236  energy(sigma->0) =     -190.25434359


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0313
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7193: real time      1.7194
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.7925: real time      1.8023

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.8322124E-05  (-0.1449127E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3653964 magnetization 

 Broyden mixing:
  rms(total) = 0.81982E-02    rms(broyden)= 0.81544E-02
  rms(prec ) = 0.90401E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1327
 10.9802  4.9530  3.9792  3.9792  2.5806  1.6405  1.6405  1.4252  0.9200  0.9200
  0.5177  0.5177  0.7525  0.7525  0.8841  0.8841  0.7729  0.7729  0.7917  0.7917
  0.7885  0.6847  0.6082  0.6082  0.5122  0.5122  0.1410  0.1410  0.0772  0.0772
  0.1562  0.0049  0.0160  0.1154  0.0916  0.0916  0.0471  0.0373  0.0773  0.0659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82815698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59764150
  PAW double counting   =     19429.01682318   -19098.09907457
  entropy T*S    EENTRO =        -0.53276927
  eigenvalues    EBANDS =     -2268.55049021
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43167252 eV

  energy without entropy =     -189.89890325  energy(sigma->0) =     -190.25408277


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0311
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.7388: real time      1.7396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8111: real time      1.8219

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1654508E-04  (-0.1679371E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3671330 magnetization 

 Broyden mixing:
  rms(total) = 0.76858E-02    rms(broyden)= 0.76370E-02
  rms(prec ) = 0.84892E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1327
 11.0624  4.9594  3.9146  3.9146  2.2307  1.7797  1.7797  1.5660  0.8098  0.8098
  0.5118  0.5118  0.9773  0.9773  0.9039  0.9039  0.7929  0.7929  0.8695  0.7909
  0.7909  0.7233  0.7233  0.6696  0.5237  0.4707  0.4707  0.1954  0.1954  0.0628
  0.0628  0.1495  0.0048  0.0186  0.0414  0.0414  0.1040  0.1040  0.0956  0.0581
  0.0766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82762776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59762361
  PAW double counting   =     19429.01671933   -19098.09841104
  entropy T*S    EENTRO =        -0.53194907
  eigenvalues    EBANDS =     -2268.55239795
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43168907 eV

  energy without entropy =     -189.89974000  energy(sigma->0) =     -190.25437271


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0307
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.8271: real time      1.8368
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9013: real time      1.9205

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.9175932E-05  (-0.1585825E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3654057 magnetization 

 Broyden mixing:
  rms(total) = 0.86180E-02    rms(broyden)= 0.85724E-02
  rms(prec ) = 0.95172E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1278
 11.0783  4.9666  3.8640  3.8640  2.0865  1.7957  1.7957  1.6241  0.8725  0.8725
  0.5384  0.5384  1.0040  1.0040  1.0140  1.0140  0.7982  0.7982  0.7494  0.7494
  0.8266  0.7642  0.7289  0.6592  0.6592  0.5040  0.5040  0.5246  0.2062  0.2062
  0.0684  0.0684  0.0055  0.0128  0.0362  0.0362  0.0558  0.1190  0.0921  0.0921
  0.0761  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82865755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59765686
  PAW double counting   =     19429.01577992   -19098.09821541
  entropy T*S    EENTRO =        -0.53276633
  eigenvalues    EBANDS =     -2268.54984955
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43169824 eV

  energy without entropy =     -189.89893192  energy(sigma->0) =     -190.25410947


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0229: real time      0.0319
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7633: real time      1.7638
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.8384: real time      1.8480

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1865278E-04  (-0.1847532E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3670302 magnetization 

 Broyden mixing:
  rms(total) = 0.80335E-02    rms(broyden)= 0.79824E-02
  rms(prec ) = 0.88740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1325
 11.0235  4.9524  3.9081  3.9081  2.6301  1.8457  1.8457  1.6190  0.6166  0.6166
  1.0220  1.0220  0.8127  0.8127  1.0099  1.0099  0.8457  0.8457  0.6513  0.6513
  0.7914  0.7530  0.7530  0.6601  0.6601  0.6695  0.5441  0.5441  0.5530  0.1992
  0.1992  0.0666  0.0666  0.0069  0.0117  0.0282  0.0282  0.1201  0.0531  0.0997
  0.0823  0.0823  0.0778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82694842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59761720
  PAW double counting   =     19429.02486496   -19098.10657938
  entropy T*S    EENTRO =        -0.53197326
  eigenvalues    EBANDS =     -2268.55305180
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43171690 eV

  energy without entropy =     -189.89974363  energy(sigma->0) =     -190.25439248


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7979: real time      1.7986
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8250: real time      1.8360

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1003554E-04  (-0.1737580E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.3670302 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5403.20853740
  -Hartree energ DENC   =    -11389.82863113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59767649
  PAW double counting   =     19429.01103709   -19098.09361481
  entropy T*S    EENTRO =        -0.53275877
  eigenvalues    EBANDS =     -2268.54978962
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.43172693 eV

  energy without entropy =     -189.89896817  energy(sigma->0) =     -190.25414068


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.9052       2 -81.9146       3 -81.8671       4 -81.9089       5 -81.9380
       6 -81.8704       7 -81.8127       8 -81.8172       9 -81.8512      10 -81.8202
      11 -81.8429      12 -81.8756      13 -88.6288      14 -88.5759      15 -89.7111
      16 -88.6054      17 -88.6474      18 -89.7086      19 -88.5126      20 -88.5177
      21 -89.5121      22 -88.5535      23 -88.5344      24 -89.5385      25 -89.1687
      26 -88.9475      27 -88.6792      28 -89.1545      29 -88.9229      30 -88.6634
 
 
 
 E-fermi :   2.5605     XC(G=0):  -6.8298     alpha+bet : -7.7536

 Fermi energy:         2.5604695625

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7063      2.00000
      2     -32.6976      2.00000
      3     -32.6657      2.00000
      4     -32.6569      2.00000
      5     -32.6496      2.00000
      6     -32.5548      2.00000
      7     -32.4716      2.00000
      8     -32.3665      2.00000
      9     -32.3535      2.00000
     10     -32.3468      2.00000
     11     -32.2597      2.00000
     12     -32.1797      2.00000
     13     -16.0965      2.00000
     14     -16.0324      2.00000
     15     -15.9701      2.00000
     16     -15.9318      2.00000
     17     -15.8155      2.00000
     18     -15.7802      2.00000
     19     -15.7625      2.00000
     20     -15.7476      2.00000
     21     -15.7172      2.00000
     22     -15.7044      2.00000
     23     -15.6666      2.00000
     24     -15.6074      2.00000
     25     -15.6026      2.00000
     26     -15.5867      2.00000
     27     -15.5598      2.00000
     28     -15.5448      2.00000
     29     -15.5149      2.00000
     30     -15.4725      2.00000
     31     -15.4663      2.00000
     32     -15.4579      2.00000
     33     -15.3777      2.00000
     34     -15.3671      2.00000
     35     -15.3528      2.00000
     36     -15.3294      2.00000
     37     -15.3098      2.00000
     38     -15.2943      2.00000
     39     -15.2650      2.00000
     40     -15.2597      2.00000
     41     -15.2220      2.00000
     42     -15.2019      2.00000
     43     -15.1873      2.00000
     44     -15.1119      2.00000
     45     -15.1027      2.00000
     46     -15.0327      2.00000
     47     -15.0100      2.00000
     48     -14.8352      2.00000
     49     -10.5981      2.00000
     50     -10.4384      2.00000
     51     -10.2895      2.00000
     52     -10.2370      2.00000
     53     -10.0133      2.00000
     54      -9.8652      2.00000
     55      -9.7356      2.00000
     56      -9.6772      2.00000
     57      -9.6403      2.00000
     58      -9.5404      2.00000
     59      -9.4349      2.00000
     60      -9.2182      2.00000
     61      -9.1798      2.00000
     62      -9.1387      2.00000
     63      -9.1210      2.00000
     64      -9.0809      2.00000
     65      -8.9261      2.00000
     66      -8.8608      2.00000
     67      -2.4840      2.00000
     68      -2.3712      2.00000
     69      -2.2277      2.00000
     70      -2.1373      2.00000
     71      -1.9725      2.00000
     72      -1.8901      2.00000
     73      -1.7477      2.00000
     74      -1.6978      2.00000
     75      -1.6662      2.00000
     76      -1.5906      2.00000
     77      -1.5017      2.00000
     78      -1.4304      2.00000
     79      -1.3261      2.00000
     80      -1.1896      2.00000
     81      -1.1433      2.00000
     82      -1.1092      2.00000
     83      -1.0772      2.00000
     84      -0.9664      2.00000
     85      -0.8943      2.00000
     86      -0.8748      2.00000
     87      -0.7488      2.00000
     88      -0.6871      2.00000
     89      -0.6270      2.00000
     90      -0.6190      2.00000
     91      -0.5741      2.00000
     92      -0.5300      2.00000
     93      -0.4739      2.00000
     94      -0.4571      2.00000
     95      -0.4263      2.00000
     96      -0.3198      2.00000
     97      -0.2359      2.00000
     98      -0.1996      2.00000
     99      -0.1702      2.00000
    100      -0.1287      2.00000
    101      -0.0867      2.00000
    102      -0.0384      2.00000
    103       0.0649      2.00000
    104       0.1085      2.00000
    105       0.1380      2.00000
    106       0.1459      2.00000
    107       0.2293      2.00000
    108       0.2645      2.00000
    109       0.2771      2.00000
    110       0.3218      2.00000
    111       0.3505      2.00000
    112       0.3838      2.00000
    113       0.4393      2.00000
    114       0.4867      2.00000
    115       0.5289      2.00000
    116       0.6012      2.00000
    117       0.7506      2.00000
    118       0.7553      2.00000
    119       1.1487      2.00000
    120       1.2569      2.00000
    121       2.2427      2.04717
    122       2.5259      1.28795
    123       2.5318      1.23972
    124       2.5575      1.02543
    125       2.5707      0.91315
    126       2.6120      0.57918
    127       2.6175      0.53854
    128       2.6212      0.51161
    129       2.6266      0.47258
    130       2.6308      0.44396
    131       2.6420      0.36978
    132       2.6490      0.32592
    133       2.6538      0.29724
    134       2.6585      0.27095
    135       2.6602      0.26151
    136       2.6665      0.22779
    137       2.6684      0.21771
    138       2.6761      0.18024
    139       2.6818      0.15394
    140       2.6884      0.12612
    141       2.6969      0.09312
    142       2.6969      0.09299
    143       2.7053      0.06388
    144       2.7062      0.06104
    145       2.7141      0.03720
    146       2.7151      0.03420
    147       2.7211      0.01826
    148       2.7232      0.01298
    149       2.7288      0.00001
    150       2.7325     -0.00773
    151       2.7333     -0.00944
    152       2.7420     -0.02537

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7035      2.00000
      2     -32.6975      2.00000
      3     -32.6679      2.00000
      4     -32.6571      2.00000
      5     -32.6504      2.00000
      6     -32.5548      2.00000
      7     -32.4701      2.00000
      8     -32.3669      2.00000
      9     -32.3538      2.00000
     10     -32.3480      2.00000
     11     -32.2563      2.00000
     12     -32.1834      2.00000
     13     -16.0794      2.00000
     14     -16.0186      2.00000
     15     -15.9791      2.00000
     16     -15.9457      2.00000
     17     -15.7901      2.00000
     18     -15.7658      2.00000
     19     -15.7483      2.00000
     20     -15.7320      2.00000
     21     -15.6958      2.00000
     22     -15.6628      2.00000
     23     -15.6404      2.00000
     24     -15.6212      2.00000
     25     -15.6036      2.00000
     26     -15.5825      2.00000
     27     -15.5692      2.00000
     28     -15.5551      2.00000
     29     -15.5114      2.00000
     30     -15.4769      2.00000
     31     -15.4673      2.00000
     32     -15.4351      2.00000
     33     -15.3991      2.00000
     34     -15.3678      2.00000
     35     -15.3492      2.00000
     36     -15.3288      2.00000
     37     -15.3097      2.00000
     38     -15.2998      2.00000
     39     -15.2720      2.00000
     40     -15.2584      2.00000
     41     -15.2418      2.00000
     42     -15.2080      2.00000
     43     -15.1876      2.00000
     44     -15.1302      2.00000
     45     -15.1268      2.00000
     46     -15.0609      2.00000
     47     -15.0168      2.00000
     48     -14.9072      2.00000
     49     -10.5377      2.00000
     50     -10.4279      2.00000
     51     -10.2679      2.00000
     52     -10.2315      2.00000
     53      -9.9863      2.00000
     54      -9.8843      2.00000
     55      -9.7095      2.00000
     56      -9.6571      2.00000
     57      -9.5915      2.00000
     58      -9.5085      2.00000
     59      -9.4078      2.00000
     60      -9.2677      2.00000
     61      -9.2084      2.00000
     62      -9.1773      2.00000
     63      -9.1382      2.00000
     64      -9.0880      2.00000
     65      -8.9650      2.00000
     66      -8.8959      2.00000
     67      -2.4837      2.00000
     68      -2.4243      2.00000
     69      -2.1556      2.00000
     70      -2.1256      2.00000
     71      -1.9990      2.00000
     72      -1.8629      2.00000
     73      -1.7738      2.00000
     74      -1.7266      2.00000
     75      -1.6765      2.00000
     76      -1.6356      2.00000
     77      -1.4722      2.00000
     78      -1.4153      2.00000
     79      -1.2935      2.00000
     80      -1.2742      2.00000
     81      -1.1819      2.00000
     82      -1.1414      2.00000
     83      -1.0970      2.00000
     84      -1.0105      2.00000
     85      -0.8808      2.00000
     86      -0.8416      2.00000
     87      -0.7339      2.00000
     88      -0.7100      2.00000
     89      -0.6789      2.00000
     90      -0.6494      2.00000
     91      -0.6121      2.00000
     92      -0.5537      2.00000
     93      -0.4967      2.00000
     94      -0.4635      2.00000
     95      -0.3626      2.00000
     96      -0.2941      2.00000
     97      -0.2280      2.00000
     98      -0.1935      2.00000
     99      -0.1613      2.00000
    100      -0.1173      2.00000
    101      -0.0399      2.00000
    102       0.0131      2.00000
    103       0.0258      2.00000
    104       0.0613      2.00000
    105       0.1128      2.00000
    106       0.1750      2.00000
    107       0.1935      2.00000
    108       0.2416      2.00000
    109       0.2851      2.00000
    110       0.3175      2.00000
    111       0.3505      2.00000
    112       0.4277      2.00000
    113       0.4843      2.00000
    114       0.5232      2.00000
    115       0.6313      2.00000
    116       0.6527      2.00000
    117       0.7395      2.00000
    118       0.8103      2.00000
    119       1.1056      2.00000
    120       1.2205      2.00000
    121       2.3503      2.05928
    122       2.5023      1.47011
    123       2.5189      1.34338
    124       2.5732      0.89275
    125       2.5824      0.81580
    126       2.6025      0.65284
    127       2.6111      0.58656
    128       2.6196      0.52271
    129       2.6257      0.47929
    130       2.6339      0.42261
    131       2.6441      0.35623
    132       2.6508      0.31509
    133       2.6531      0.30136
    134       2.6588      0.26907
    135       2.6667      0.22667
    136       2.6671      0.22432
    137       2.6756      0.18238
    138       2.6794      0.16492
    139       2.6803      0.16065
    140       2.6857      0.13698
    141       2.6931      0.10722
    142       2.6958      0.09715
    143       2.7011      0.07791
    144       2.7028      0.07219
    145       2.7092      0.05163
    146       2.7125      0.04170
    147       2.7176      0.02741
    148       2.7196      0.02202
    149       2.7236      0.01214
    150       2.7280      0.00193
    151       2.7299     -0.00236
    152       2.7347     -0.01219

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7004      2.00000
      2     -32.6970      2.00000
      3     -32.6707      2.00000
      4     -32.6571      2.00000
      5     -32.6510      2.00000
      6     -32.5548      2.00000
      7     -32.4686      2.00000
      8     -32.3672      2.00000
      9     -32.3540      2.00000
     10     -32.3491      2.00000
     11     -32.2523      2.00000
     12     -32.1873      2.00000
     13     -16.0490      2.00000
     14     -16.0318      2.00000
     15     -15.9722      2.00000
     16     -15.9603      2.00000
     17     -15.7678      2.00000
     18     -15.7586      2.00000
     19     -15.7238      2.00000
     20     -15.6944      2.00000
     21     -15.6750      2.00000
     22     -15.6539      2.00000
     23     -15.6279      2.00000
     24     -15.6217      2.00000
     25     -15.6087      2.00000
     26     -15.5648      2.00000
     27     -15.5523      2.00000
     28     -15.5426      2.00000
     29     -15.5062      2.00000
     30     -15.4865      2.00000
     31     -15.4746      2.00000
     32     -15.4572      2.00000
     33     -15.3875      2.00000
     34     -15.3611      2.00000
     35     -15.3477      2.00000
     36     -15.3305      2.00000
     37     -15.3217      2.00000
     38     -15.2983      2.00000
     39     -15.2793      2.00000
     40     -15.2682      2.00000
     41     -15.2442      2.00000
     42     -15.2178      2.00000
     43     -15.1872      2.00000
     44     -15.1580      2.00000
     45     -15.1429      2.00000
     46     -15.1320      2.00000
     47     -15.0095      2.00000
     48     -14.9757      2.00000
     49     -10.4607      2.00000
     50     -10.4307      2.00000
     51     -10.2409      2.00000
     52     -10.2343      2.00000
     53      -9.9404      2.00000
     54      -9.9184      2.00000
     55      -9.6887      2.00000
     56      -9.6574      2.00000
     57      -9.4586      2.00000
     58      -9.4358      2.00000
     59      -9.3910      2.00000
     60      -9.3688      2.00000
     61      -9.2620      2.00000
     62      -9.2334      2.00000
     63      -9.1492      2.00000
     64      -9.1165      2.00000
     65      -8.9998      2.00000
     66      -8.9195      2.00000
     67      -2.4900      2.00000
     68      -2.4406      2.00000
     69      -2.0945      2.00000
     70      -2.0665      2.00000
     71      -1.9974      2.00000
     72      -1.9862      2.00000
     73      -1.8091      2.00000
     74      -1.7839      2.00000
     75      -1.6024      2.00000
     76      -1.5803      2.00000
     77      -1.5039      2.00000
     78      -1.4847      2.00000
     79      -1.3476      2.00000
     80      -1.3314      2.00000
     81      -1.1515      2.00000
     82      -1.1312      2.00000
     83      -1.0343      2.00000
     84      -1.0208      2.00000
     85      -0.9373      2.00000
     86      -0.8995      2.00000
     87      -0.7921      2.00000
     88      -0.7747      2.00000
     89      -0.6567      2.00000
     90      -0.6185      2.00000
     91      -0.5700      2.00000
     92      -0.5385      2.00000
     93      -0.4790      2.00000
     94      -0.4363      2.00000
     95      -0.3598      2.00000
     96      -0.3162      2.00000
     97      -0.2432      2.00000
     98      -0.2342      2.00000
     99      -0.1075      2.00000
    100      -0.0708      2.00000
    101      -0.0584      2.00000
    102       0.0057      2.00000
    103       0.0172      2.00000
    104       0.0343      2.00000
    105       0.1272      2.00000
    106       0.1660      2.00000
    107       0.2005      2.00000
    108       0.2266      2.00000
    109       0.2918      2.00000
    110       0.3086      2.00000
    111       0.3904      2.00000
    112       0.4437      2.00000
    113       0.5072      2.00000
    114       0.5572      2.00000
    115       0.6868      2.00000
    116       0.6973      2.00000
    117       0.7805      2.00000
    118       0.8181      2.00000
    119       1.1081      2.00000
    120       1.1671      2.00000
    121       2.4589      1.74859
    122       2.4722      1.67224
    123       2.5512      1.07872
    124       2.5515      1.07606
    125       2.5909      0.74545
    126       2.5973      0.69387
    127       2.6076      0.61336
    128       2.6086      0.60511
    129       2.6282      0.46143
    130       2.6299      0.45001
    131       2.6393      0.38714
    132       2.6415      0.37274
    133       2.6535      0.29929
    134       2.6554      0.28856
    135       2.6657      0.23158
    136       2.6662      0.22889
    137       2.6774      0.17406
    138       2.6811      0.15717
    139       2.6879      0.12807
    140       2.6907      0.11686
    141       2.6928      0.10844
    142       2.6963      0.09511
    143       2.7010      0.07848
    144       2.7037      0.06908
    145       2.7056      0.06292
    146       2.7084      0.05395
    147       2.7127      0.04105
    148       2.7143      0.03640
    149       2.7190      0.02372
    150       2.7205      0.01989
    151       2.7297     -0.00196
    152       2.7345     -0.01169

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7063      2.00000
      2     -32.6976      2.00000
      3     -32.6657      2.00000
      4     -32.6569      2.00000
      5     -32.6496      2.00000
      6     -32.5548      2.00000
      7     -32.4715      2.00000
      8     -32.3665      2.00000
      9     -32.3535      2.00000
     10     -32.3468      2.00000
     11     -32.2597      2.00000
     12     -32.1797      2.00000
     13     -16.0966      2.00000
     14     -16.0318      2.00000
     15     -15.9696      2.00000
     16     -15.9320      2.00000
     17     -15.7938      2.00000
     18     -15.7856      2.00000
     19     -15.7720      2.00000
     20     -15.7583      2.00000
     21     -15.7269      2.00000
     22     -15.7041      2.00000
     23     -15.6612      2.00000
     24     -15.6216      2.00000
     25     -15.5959      2.00000
     26     -15.5607      2.00000
     27     -15.5477      2.00000
     28     -15.5382      2.00000
     29     -15.5167      2.00000
     30     -15.4989      2.00000
     31     -15.4704      2.00000
     32     -15.4656      2.00000
     33     -15.4104      2.00000
     34     -15.3595      2.00000
     35     -15.3386      2.00000
     36     -15.3155      2.00000
     37     -15.2991      2.00000
     38     -15.2984      2.00000
     39     -15.2684      2.00000
     40     -15.2517      2.00000
     41     -15.2231      2.00000
     42     -15.2007      2.00000
     43     -15.1773      2.00000
     44     -15.1174      2.00000
     45     -15.1016      2.00000
     46     -15.0393      2.00000
     47     -15.0137      2.00000
     48     -14.8353      2.00000
     49     -10.5742      2.00000
     50     -10.4608      2.00000
     51     -10.3083      2.00000
     52     -10.2278      2.00000
     53     -10.0061      2.00000
     54      -9.8691      2.00000
     55      -9.7417      2.00000
     56      -9.7063      2.00000
     57      -9.5838      2.00000
     58      -9.5439      2.00000
     59      -9.4360      2.00000
     60      -9.2197      2.00000
     61      -9.1947      2.00000
     62      -9.1541      2.00000
     63      -9.1143      2.00000
     64      -9.0635      2.00000
     65      -8.9252      2.00000
     66      -8.8658      2.00000
     67      -2.4891      2.00000
     68      -2.3618      2.00000
     69      -2.2242      2.00000
     70      -2.1378      2.00000
     71      -1.9478      2.00000
     72      -1.8955      2.00000
     73      -1.7577      2.00000
     74      -1.7285      2.00000
     75      -1.6910      2.00000
     76      -1.5368      2.00000
     77      -1.4124      2.00000
     78      -1.3901      2.00000
     79      -1.3523      2.00000
     80      -1.3494      2.00000
     81      -1.1635      2.00000
     82      -1.1189      2.00000
     83      -1.0198      2.00000
     84      -0.9945      2.00000
     85      -0.9245      2.00000
     86      -0.8616      2.00000
     87      -0.7737      2.00000
     88      -0.7509      2.00000
     89      -0.6582      2.00000
     90      -0.6305      2.00000
     91      -0.5379      2.00000
     92      -0.4849      2.00000
     93      -0.4347      2.00000
     94      -0.4119      2.00000
     95      -0.3388      2.00000
     96      -0.2675      2.00000
     97      -0.2641      2.00000
     98      -0.2054      2.00000
     99      -0.1667      2.00000
    100      -0.1541      2.00000
    101      -0.0589      2.00000
    102       0.0046      2.00000
    103       0.0493      2.00000
    104       0.0797      2.00000
    105       0.0823      2.00000
    106       0.1847      2.00000
    107       0.2204      2.00000
    108       0.2399      2.00000
    109       0.2447      2.00000
    110       0.2970      2.00000
    111       0.3719      2.00000
    112       0.3881      2.00000
    113       0.4297      2.00000
    114       0.4612      2.00000
    115       0.5348      2.00000
    116       0.6291      2.00000
    117       0.7443      2.00000
    118       0.7622      2.00000
    119       1.1609      2.00000
    120       1.2324      2.00000
    121       2.2443      2.04790
    122       2.5232      1.30934
    123       2.5256      1.29037
    124       2.5659      0.95365
    125       2.5745      0.88196
    126       2.6157      0.55201
    127       2.6177      0.53706
    128       2.6222      0.50400
    129       2.6272      0.46858
    130       2.6340      0.42187
    131       2.6400      0.38229
    132       2.6489      0.32635
    133       2.6520      0.30829
    134       2.6565      0.28218
    135       2.6596      0.26441
    136       2.6645      0.23818
    137       2.6707      0.20600
    138       2.6766      0.17763
    139       2.6809      0.15800
    140       2.6917      0.11260
    141       2.6943      0.10258
    142       2.6999      0.08212
    143       2.7053      0.06382
    144       2.7086      0.05357
    145       2.7133      0.03931
    146       2.7154      0.03346
    147       2.7174      0.02786
    148       2.7222      0.01563
    149       2.7283      0.00116
    150       2.7326     -0.00798
    151       2.7340     -0.01079
    152       2.7380     -0.01832

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7035      2.00000
      2     -32.6975      2.00000
      3     -32.6679      2.00000
      4     -32.6570      2.00000
      5     -32.6504      2.00000
      6     -32.5548      2.00000
      7     -32.4701      2.00000
      8     -32.3668      2.00000
      9     -32.3537      2.00000
     10     -32.3480      2.00000
     11     -32.2562      2.00000
     12     -32.1833      2.00000
     13     -16.0794      2.00000
     14     -16.0178      2.00000
     15     -15.9791      2.00000
     16     -15.9459      2.00000
     17     -15.7773      2.00000
     18     -15.7682      2.00000
     19     -15.7562      2.00000
     20     -15.7313      2.00000
     21     -15.6897      2.00000
     22     -15.6810      2.00000
     23     -15.6489      2.00000
     24     -15.6190      2.00000
     25     -15.5984      2.00000
     26     -15.5889      2.00000
     27     -15.5559      2.00000
     28     -15.5431      2.00000
     29     -15.5115      2.00000
     30     -15.4809      2.00000
     31     -15.4672      2.00000
     32     -15.4516      2.00000
     33     -15.3968      2.00000
     34     -15.3834      2.00000
     35     -15.3433      2.00000
     36     -15.3172      2.00000
     37     -15.3079      2.00000
     38     -15.2949      2.00000
     39     -15.2727      2.00000
     40     -15.2559      2.00000
     41     -15.2312      2.00000
     42     -15.2137      2.00000
     43     -15.1833      2.00000
     44     -15.1340      2.00000
     45     -15.1271      2.00000
     46     -15.0652      2.00000
     47     -15.0199      2.00000
     48     -14.9071      2.00000
     49     -10.5226      2.00000
     50     -10.4405      2.00000
     51     -10.2779      2.00000
     52     -10.2269      2.00000
     53      -9.9841      2.00000
     54      -9.8908      2.00000
     55      -9.7074      2.00000
     56      -9.6749      2.00000
     57      -9.5565      2.00000
     58      -9.5158      2.00000
     59      -9.3960      2.00000
     60      -9.2679      2.00000
     61      -9.2473      2.00000
     62      -9.1620      2.00000
     63      -9.1273      2.00000
     64      -9.0883      2.00000
     65      -8.9661      2.00000
     66      -8.8985      2.00000
     67      -2.4907      2.00000
     68      -2.4195      2.00000
     69      -2.1400      2.00000
     70      -2.1269      2.00000
     71      -1.9843      2.00000
     72      -1.8612      2.00000
     73      -1.7954      2.00000
     74      -1.7693      2.00000
     75      -1.7005      2.00000
     76      -1.5384      2.00000
     77      -1.4657      2.00000
     78      -1.4066      2.00000
     79      -1.3331      2.00000
     80      -1.2842      2.00000
     81      -1.2026      2.00000
     82      -1.1742      2.00000
     83      -1.0829      2.00000
     84      -0.9742      2.00000
     85      -0.8776      2.00000
     86      -0.8728      2.00000
     87      -0.7585      2.00000
     88      -0.7182      2.00000
     89      -0.6866      2.00000
     90      -0.6394      2.00000
     91      -0.6190      2.00000
     92      -0.5735      2.00000
     93      -0.4392      2.00000
     94      -0.4062      2.00000
     95      -0.3377      2.00000
     96      -0.2589      2.00000
     97      -0.2420      2.00000
     98      -0.2199      2.00000
     99      -0.1809      2.00000
    100      -0.1252      2.00000
    101      -0.0846      2.00000
    102      -0.0097      2.00000
    103       0.0581      2.00000
    104       0.1203      2.00000
    105       0.1408      2.00000
    106       0.1560      2.00000
    107       0.2067      2.00000
    108       0.2569      2.00000
    109       0.2727      2.00000
    110       0.3044      2.00000
    111       0.3638      2.00000
    112       0.3769      2.00000
    113       0.4585      2.00000
    114       0.4993      2.00000
    115       0.6283      2.00000
    116       0.6635      2.00000
    117       0.7340      2.00000
    118       0.8124      2.00000
    119       1.1319      2.00000
    120       1.2165      2.00000
    121       2.3509      2.05878
    122       2.5057      1.44442
    123       2.5165      1.36235
    124       2.5730      0.89435
    125       2.5831      0.81015
    126       2.6029      0.64935
    127       2.6141      0.56355
    128       2.6200      0.52025
    129       2.6250      0.48397
    130       2.6408      0.37739
    131       2.6424      0.36678
    132       2.6508      0.31526
    133       2.6529      0.30267
    134       2.6598      0.26350
    135       2.6639      0.24101
    136       2.6687      0.21610
    137       2.6730      0.19491
    138       2.6773      0.17450
    139       2.6839      0.14508
    140       2.6906      0.11705
    141       2.6922      0.11067
    142       2.6950      0.10009
    143       2.7016      0.07621
    144       2.7042      0.06748
    145       2.7093      0.05119
    146       2.7131      0.04011
    147       2.7147      0.03548
    148       2.7182      0.02581
    149       2.7191      0.02351
    150       2.7268      0.00460
    151       2.7307     -0.00393
    152       2.7380     -0.01831

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7004      2.00000
      2     -32.6970      2.00000
      3     -32.6707      2.00000
      4     -32.6571      2.00000
      5     -32.6509      2.00000
      6     -32.5547      2.00000
      7     -32.4686      2.00000
      8     -32.3672      2.00000
      9     -32.3540      2.00000
     10     -32.3491      2.00000
     11     -32.2523      2.00000
     12     -32.1873      2.00000
     13     -16.0487      2.00000
     14     -16.0312      2.00000
     15     -15.9726      2.00000
     16     -15.9602      2.00000
     17     -15.7668      2.00000
     18     -15.7570      2.00000
     19     -15.7162      2.00000
     20     -15.6890      2.00000
     21     -15.6808      2.00000
     22     -15.6600      2.00000
     23     -15.6388      2.00000
     24     -15.6235      2.00000
     25     -15.6111      2.00000
     26     -15.5658      2.00000
     27     -15.5589      2.00000
     28     -15.5346      2.00000
     29     -15.4970      2.00000
     30     -15.4948      2.00000
     31     -15.4743      2.00000
     32     -15.4568      2.00000
     33     -15.3710      2.00000
     34     -15.3651      2.00000
     35     -15.3461      2.00000
     36     -15.3263      2.00000
     37     -15.3230      2.00000
     38     -15.3014      2.00000
     39     -15.2833      2.00000
     40     -15.2654      2.00000
     41     -15.2422      2.00000
     42     -15.2221      2.00000
     43     -15.1852      2.00000
     44     -15.1596      2.00000
     45     -15.1412      2.00000
     46     -15.1334      2.00000
     47     -15.0113      2.00000
     48     -14.9765      2.00000
     49     -10.4599      2.00000
     50     -10.4297      2.00000
     51     -10.2411      2.00000
     52     -10.2348      2.00000
     53      -9.9433      2.00000
     54      -9.9209      2.00000
     55      -9.6882      2.00000
     56      -9.6586      2.00000
     57      -9.4444      2.00000
     58      -9.4306      2.00000
     59      -9.4002      2.00000
     60      -9.3581      2.00000
     61      -9.2870      2.00000
     62      -9.2346      2.00000
     63      -9.1402      2.00000
     64      -9.1108      2.00000
     65      -9.0026      2.00000
     66      -8.9214      2.00000
     67      -2.4939      2.00000
     68      -2.4430      2.00000
     69      -2.1064      2.00000
     70      -2.0793      2.00000
     71      -1.9844      2.00000
     72      -1.9649      2.00000
     73      -1.8010      2.00000
     74      -1.7785      2.00000
     75      -1.6160      2.00000
     76      -1.6002      2.00000
     77      -1.4662      2.00000
     78      -1.4470      2.00000
     79      -1.3639      2.00000
     80      -1.3489      2.00000
     81      -1.1928      2.00000
     82      -1.1449      2.00000
     83      -0.9934      2.00000
     84      -0.9589      2.00000
     85      -0.9156      2.00000
     86      -0.8911      2.00000
     87      -0.8627      2.00000
     88      -0.8391      2.00000
     89      -0.6894      2.00000
     90      -0.6759      2.00000
     91      -0.5371      2.00000
     92      -0.5097      2.00000
     93      -0.4522      2.00000
     94      -0.4344      2.00000
     95      -0.3529      2.00000
     96      -0.3287      2.00000
     97      -0.2040      2.00000
     98      -0.1990      2.00000
     99      -0.1036      2.00000
    100      -0.0884      2.00000
    101      -0.0753      2.00000
    102       0.0046      2.00000
    103       0.0407      2.00000
    104       0.0614      2.00000
    105       0.0708      2.00000
    106       0.1286      2.00000
    107       0.2382      2.00000
    108       0.2432      2.00000
    109       0.3273      2.00000
    110       0.3569      2.00000
    111       0.3916      2.00000
    112       0.4283      2.00000
    113       0.4460      2.00000
    114       0.4965      2.00000
    115       0.6953      2.00000
    116       0.7021      2.00000
    117       0.7874      2.00000
    118       0.8208      2.00000
    119       1.1126      2.00000
    120       1.1737      2.00000
    121       2.4614      1.73503
    122       2.4775      1.63964
    123       2.5473      1.11107
    124       2.5479      1.10594
    125       2.5879      0.77067
    126       2.6023      0.65460
    127       2.6060      0.62531
    128       2.6124      0.57631
    129       2.6280      0.46331
    130       2.6296      0.45224
    131       2.6376      0.39814
    132       2.6444      0.35418
    133       2.6551      0.29029
    134       2.6575      0.27655
    135       2.6622      0.25063
    136       2.6680      0.22003
    137       2.6801      0.16142
    138       2.6834      0.14716
    139       2.6880      0.12742
    140       2.6884      0.12586
    141       2.6932      0.10695
    142       2.6975      0.09081
    143       2.6984      0.08772
    144       2.7041      0.06783
    145       2.7090      0.05236
    146       2.7105      0.04760
    147       2.7131      0.04011
    148       2.7171      0.02879
    149       2.7188      0.02423
    150       2.7202      0.02065
    151       2.7301     -0.00278
    152       2.7334     -0.00954


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.379 -18.254   0.053  -0.118   0.046  -0.033   0.071  -0.028
-18.254   9.387  -0.026   0.057  -0.022   0.020  -0.044   0.017
  0.053  -0.026  13.406   0.001   0.002  -6.390  -0.001  -0.001
 -0.118   0.057   0.001  13.398   0.000  -0.001  -6.372  -0.002
  0.046  -0.022   0.002   0.000  13.395  -0.001  -0.002  -6.376
 -0.033   0.020  -6.390  -0.001  -0.001  14.261   0.002   0.003
  0.071  -0.044  -0.001  -6.372  -0.002   0.002  14.244   0.002
 -0.028   0.017  -0.001  -0.002  -6.376   0.003   0.002  14.245
  0.003   0.000   0.017  -0.001   0.016  -0.007   0.000  -0.008
  0.001  -0.000  -0.036   0.016  -0.001   0.016  -0.008   0.000
 -0.000   0.000  -0.010  -0.046  -0.009   0.005   0.019   0.004
 -0.000  -0.000  -0.001   0.014  -0.038   0.000  -0.007   0.016
 -0.004   0.001  -0.017  -0.001   0.013   0.009   0.000  -0.006
 -0.005  -0.000  -0.032   0.002  -0.030   0.016  -0.001   0.017
 -0.002   0.000   0.068  -0.031   0.002  -0.034   0.017  -0.001
  0.002  -0.001   0.019   0.086   0.017  -0.010  -0.041  -0.008
 -0.000   0.000   0.002  -0.026   0.071  -0.001   0.014  -0.035
  0.009  -0.002   0.034   0.001  -0.025  -0.018  -0.000   0.012
  0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.001  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.003  -0.001   0.000  -0.009  -0.002   0.001   0.000   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.001   0.003  -0.001   0.000
  0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.001  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.001   0.000  -0.009  -0.002   0.001   0.000   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.035   0.003  -0.008   0.004  -0.000  -0.005   0.001   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.035   0.579   0.011  -0.138   0.039  -0.002   0.025  -0.007  -0.021  -0.043  -0.070   0.045  -0.042  -0.004  -0.009  -0.010
  0.003   0.011   2.022  -0.003  -0.008  -0.007   0.002   0.005   0.016  -0.078   0.012  -0.033   0.016  -0.001  -0.006   0.003
 -0.008  -0.138  -0.003   2.005   0.003   0.002   0.004  -0.002  -0.032   0.012  -0.084  -0.002   0.000  -0.004  -0.001  -0.006
  0.004   0.039  -0.008   0.003   2.020   0.005  -0.002  -0.006   0.008  -0.032  -0.034  -0.075   0.037  -0.001  -0.004  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.006   0.020  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.025   0.002   0.004  -0.002  -0.001   0.004   0.001   0.012  -0.007   0.020   0.003  -0.000   0.002  -0.001   0.003
  0.001  -0.007   0.005  -0.002  -0.006  -0.001   0.001   0.006  -0.003   0.012   0.012   0.019  -0.010  -0.000   0.002   0.002
  0.008  -0.021   0.016  -0.032   0.008  -0.006   0.012  -0.003   0.349  -0.043   0.113   0.025   0.014   0.051  -0.007   0.019
  0.004  -0.043  -0.078   0.012  -0.032   0.020  -0.007   0.012  -0.043   0.342  -0.041   0.108   0.050  -0.008   0.050  -0.006
  0.012  -0.070   0.012  -0.084  -0.034  -0.005   0.020   0.012   0.113  -0.041   0.330   0.027   0.035   0.020  -0.006   0.046
 -0.005   0.045  -0.033  -0.002  -0.075   0.012   0.003   0.019   0.025   0.108   0.027   0.311   0.061   0.002   0.018   0.004
  0.001  -0.042   0.016   0.000   0.037  -0.004  -0.000  -0.010   0.014   0.050   0.035   0.061   0.474   0.003   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.008   0.020   0.002   0.003   0.008  -0.001   0.003
  0.001  -0.009  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.007   0.050  -0.006   0.018   0.010  -0.001   0.008  -0.001
  0.001  -0.010   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.046   0.004   0.005   0.003  -0.001   0.007
 -0.000   0.007  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.002   0.018   0.004   0.045   0.011   0.000   0.003   0.001
 -0.002  -0.007   0.004   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.011   0.066   0.001   0.002   0.001
 -0.013   0.068  -0.024   0.026  -0.077   0.016  -0.013   0.011  -0.109   0.037  -0.153  -0.113  -0.271  -0.017   0.003  -0.022
  0.033  -0.404  -0.005  -0.018  -0.005   0.018  -0.031  -0.002  -0.302   0.116  -0.146   0.015   0.062  -0.047   0.022  -0.022
 -0.006   0.194  -0.147  -0.030   0.078   0.022   0.015  -0.039   0.040  -0.365   0.045  -0.234  -0.248   0.007  -0.061   0.008
  0.001   0.085   0.026  -0.147  -0.021  -0.010   0.017   0.000   0.151  -0.035  -0.108  -0.052  -0.040   0.023  -0.008  -0.017
  0.022  -0.216   0.081   0.057  -0.127  -0.040  -0.011   0.014  -0.045  -0.245   0.001  -0.369  -0.270  -0.005  -0.039   0.000
  0.002   0.036   0.059   0.002   0.075  -0.027   0.004  -0.026   0.057  -0.245  -0.010  -0.198  -0.223   0.008  -0.041  -0.001
 -0.019   0.000   0.134   0.036   0.001  -0.032  -0.019   0.000  -0.167   0.186  -0.147   0.039   0.446  -0.028   0.032  -0.020
  0.014  -0.050   0.041  -0.030   0.089  -0.023   0.014  -0.014   0.162  -0.023   0.158   0.131   0.288   0.021  -0.002   0.024
 -0.036   0.439   0.008   0.009  -0.001  -0.020   0.035   0.004   0.326  -0.143   0.174  -0.018  -0.061   0.053  -0.025   0.025
  0.007  -0.205   0.175   0.038  -0.094  -0.030  -0.018   0.045  -0.014   0.435  -0.077   0.273   0.255  -0.006   0.072  -0.010
 -0.002  -0.072  -0.028   0.163   0.026   0.010  -0.021  -0.002  -0.179   0.045   0.138   0.048   0.033  -0.027   0.009   0.021
 -0.024   0.247  -0.095  -0.062   0.143   0.044   0.011  -0.018   0.072   0.271  -0.042   0.426   0.304   0.008   0.043  -0.003
 -0.002  -0.032  -0.067   0.002  -0.089   0.030  -0.006   0.030  -0.046   0.294  -0.002   0.238   0.229  -0.008   0.047  -0.000
  0.019  -0.000  -0.152  -0.041  -0.004   0.036   0.021   0.001   0.216  -0.205   0.146  -0.026  -0.543   0.034  -0.035   0.022


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0451: real time      0.0451
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7649: real time      0.7649
    STRESS:  cpu time      1.1063: real time      1.1068
    FORCOR:  cpu time      0.0206: real time      0.0206
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0020: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4373.28078  3996.78131-13773.31592   -10.78201   -15.21786   240.23929
  Hartree  9257.21172  8874.62367 -6742.16952    -7.20390   -10.71748   102.25019
  E(xc)   -1030.03565 -1030.27643 -1033.48232    -0.06366    -0.04047     0.84184
  Local  -18582.62404-17815.53244 15581.29555    18.63805    25.66748  -342.14990
  n-local  2080.79515  2083.55650  2093.53840     0.12998     0.32555    -5.03859
  augment  -542.17812  -539.52851  -537.91866     0.16178     0.10485    -0.34176
  Kinetic  3919.37351  3897.59427  3890.99482    -0.13491     0.08014     8.39527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.46600   -19.07099    -7.34700     0.74533     0.20221     4.19633
  in kB     -13.36563   -24.35465    -9.38250     0.95183     0.25824     5.35893
  external pressure =      -15.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.603E+02 -.102E+03 0.615E+03   0.581E+02 0.100E+03 -.609E+03   0.200E+01 0.287E+01 -.533E+01   -.220E-02 -.672E-02 0.185E-01
   -.994E+02 -.197E+03 -.587E+03   0.956E+02 0.196E+03 0.582E+03   0.374E+01 0.110E+01 0.492E+01   -.169E-02 -.782E-02 -.166E-01
   0.967E+02 -.131E+03 -.304E+02   -.943E+02 0.131E+03 0.270E+02   -.237E+01 -.520E+00 0.312E+01   0.398E-02 0.121E-01 0.541E-03
   -.567E+02 0.884E+02 0.602E+03   0.541E+02 -.863E+02 -.597E+03   0.225E+01 -.255E+01 -.499E+01   0.163E-02 -.518E-02 -.317E-01
   -.929E+02 0.171E+03 -.597E+03   0.890E+02 -.171E+03 0.591E+03   0.379E+01 -.389E+00 0.522E+01   -.133E-01 -.400E-01 -.383E-01
   0.976E+02 0.125E+03 -.282E+02   -.950E+02 -.126E+03 0.253E+02   -.273E+01 0.104E+01 0.274E+01   -.106E-02 0.186E-01 -.562E-01
   0.150E+02 -.137E+02 0.658E+03   -.142E+02 0.124E+02 -.652E+03   -.836E+00 0.744E+00 -.547E+01   0.493E-03 0.287E-01 0.467E-02
   0.141E+02 0.529E+02 -.514E+03   -.137E+02 -.519E+02 0.511E+03   -.731E+00 -.666E+00 0.384E+01   0.389E-02 0.561E-01 -.152E-01
   0.188E+02 0.268E+02 -.422E+02   -.192E+02 -.256E+02 0.391E+02   0.496E+00 -.155E+01 0.351E+01   0.860E-02 -.543E-01 -.197E-01
   0.244E+02 0.454E+02 0.645E+03   -.233E+02 -.440E+02 -.639E+03   -.114E+01 -.112E+01 -.496E+01   -.903E-03 0.239E-01 -.577E-02
   0.763E+01 -.270E+02 -.522E+03   -.717E+01 0.257E+02 0.518E+03   -.445E+00 0.787E+00 0.484E+01   -.133E-01 0.811E-01 -.244E-01
   0.937E+01 -.428E+02 -.709E+02   -.985E+01 0.420E+02 0.687E+02   0.619E+00 0.101E+01 0.218E+01   -.636E-02 -.470E-01 -.247E-01
   0.596E+01 -.523E+02 0.364E+03   -.506E+01 0.530E+02 -.363E+03   -.474E+00 -.113E+01 -.146E+01   0.336E-03 -.140E-01 0.105E-01
   0.186E+02 -.786E+02 -.343E+03   -.189E+02 0.780E+02 0.343E+03   0.331E+00 0.380E+00 0.131E+00   0.457E-02 -.334E-01 -.147E-01
   0.135E+02 0.260E+01 0.281E+02   -.136E+02 -.274E+01 -.279E+02   -.109E+00 -.572E-01 0.390E-01   0.157E-02 0.249E-01 -.959E-02
   0.246E+02 0.431E+02 0.359E+03   -.232E+02 -.440E+02 -.358E+03   -.149E+01 0.145E+01 -.136E+01   0.662E-03 -.151E-01 0.429E-02
   0.529E+01 0.685E+02 -.343E+03   -.579E+01 -.681E+02 0.343E+03   0.633E+00 0.236E+00 0.652E+00   -.161E-01 -.713E-01 -.255E-01
   0.494E+01 0.151E+02 0.243E+02   -.487E+01 -.149E+02 -.236E+02   -.593E-01 -.341E+00 -.978E+00   -.295E-02 0.209E-01 -.125E-01
   0.520E+02 0.405E+02 0.339E+03   -.530E+02 -.400E+02 -.339E+03   0.145E+01 0.101E+00 0.517E+00   0.251E-03 -.673E-02 -.187E-02
   0.917E+02 0.901E+02 -.354E+03   -.919E+02 -.911E+02 0.354E+03   0.920E+00 0.116E+01 -.925E+00   -.452E-01 0.266E-01 0.518E-02
   -.343E+02 0.408E+02 0.124E+02   0.348E+02 -.416E+02 -.123E+02   -.671E+00 0.897E+00 -.343E+00   -.133E-01 0.383E-01 -.674E-01
   0.541E+02 -.415E+02 0.344E+03   -.550E+02 0.411E+02 -.344E+03   0.139E+01 -.138E+00 0.210E+00   0.108E-02 -.605E-02 0.127E-01
   0.108E+03 -.976E+02 -.358E+03   -.108E+03 0.986E+02 0.358E+03   -.209E+00 -.132E+01 -.883E+00   0.856E-02 0.829E-02 -.131E-01
   -.275E+02 -.436E+02 0.294E+02   0.280E+02 0.442E+02 -.295E+02   -.579E+00 -.591E+00 0.898E-01   -.122E-02 0.137E-01 0.505E-02
   -.576E+02 -.543E+02 -.698E+02   0.575E+02 0.536E+02 0.699E+02   0.139E+00 0.707E+00 -.215E+00   -.448E-02 -.124E-01 0.669E-03
   -.254E+02 -.482E+02 0.301E+03   0.262E+02 0.490E+02 -.301E+03   -.133E+01 -.132E+01 -.105E+01   0.761E-03 0.839E-02 0.710E-02
   -.801E+02 -.718E+02 -.346E+03   0.790E+02 0.710E+02 0.346E+03   0.149E+01 0.780E+00 -.764E-02   -.610E-02 0.231E-01 -.759E-02
   -.473E+02 0.334E+02 -.751E+02   0.472E+02 -.329E+02 0.750E+02   -.399E-02 -.315E+00 0.178E+00   0.282E-01 -.311E-01 -.490E-01
   -.257E+02 0.551E+02 0.295E+03   0.264E+02 -.559E+02 -.295E+03   -.132E+01 0.128E+01 -.938E+00   -.449E-04 0.975E-02 -.579E-02
   -.604E+02 0.102E+03 -.339E+03   0.599E+02 -.100E+03 0.339E+03   0.452E+00 -.194E+01 0.326E+00   0.171E-01 0.501E-01 0.810E-02
 -----------------------------------------------------------------------------------------------
   -.517E+01 -.679E+00 -.323E+01   0.000E+00 -.185E-12 -.966E-12   0.522E+01 0.586E+00 0.361E+01   -.465E-01 0.932E-01 -.362E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.251925      0.572775      0.535333
      1.65351      4.26989      4.48000        -0.053998     -0.172587      0.145082
      5.59177      3.25712      2.36543         0.032506      0.014854     -0.194711
      5.59290     10.85131      0.43811        -0.321664     -0.527233      0.724469
      5.27373     10.91469      4.53395        -0.079633      0.328825     -0.150767
      1.89142     12.07760      2.39164        -0.126178      0.015442     -0.253527
      0.94817      0.63679      0.43811        -0.005646     -0.497727      0.692647
      0.57171      0.59930      4.30790        -0.319138      0.453066      0.201099
      6.38999      7.22229      2.21319         0.075328     -0.404053      0.402024
      4.66562     14.69641      0.43811        -0.111072      0.301929      0.867931
      4.27700     14.78420      4.30804         0.004427     -0.435609      0.383251
      2.61826      8.11334      2.32706         0.128416      0.213363     -0.068802
      1.06958      7.21918      0.43811         0.419069     -0.402946     -0.355357
      0.85949      6.85271      4.20745         0.044212     -0.218771     -0.116051
      6.15279      0.49811      2.29282        -0.162583     -0.170741      0.231526
      4.78703      8.11402      0.43811         0.000056      0.512033     -0.380767
      4.61160      8.27103      4.17248         0.122408      0.641211      0.204360
      2.40770     14.89429      2.38010         0.008571     -0.106625     -0.230439
      2.71433     10.43072      0.43811         0.515958      0.579129      0.435464
      2.78179     12.06873      5.13185         0.678586      0.222864     -0.653877
      4.74758     12.55272      2.40501        -0.206082      0.204427     -0.240859
      6.43178      4.90248      0.43811         0.454473     -0.553690      0.308391
      6.63875      3.20758      5.09071         0.165883     -0.393913     -0.582057
      1.00668      2.73396      2.31029        -0.118532     -0.018078     -0.019970
      3.55142      5.26033      2.57343        -0.010291     -0.013431     -0.095316
      3.75909      2.19525      0.43811        -0.603479     -0.581406     -0.808907
      2.70794      1.63779      5.52382         0.426785      0.057448     -0.285843
      7.30696     10.00515      2.56037        -0.113811      0.127368      0.100146
      0.04164     13.13795      0.43811        -0.612664      0.548504     -0.746223
     -0.90364     13.83187      5.39666         0.020019     -0.296427     -0.048249
 -----------------------------------------------------------------------------------
    total drift:                                0.004096     -0.000014      0.010080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.43172693 eV

  energy  without entropy=     -189.89896817  energy(sigma->0) =     -190.25414068
 
 d Force = 0.7411172E-01[ 0.653E-01, 0.830E-01]  d Energy = 0.6972863E-01 0.438E-02
 d Force = 0.3769911E+02[ 0.367E+02, 0.387E+02]  d Ewald  = 0.3771301E+02-0.139E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0250: real time      0.0250


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -10.46600      0.74533      4.19633
      0.74533    -19.07099      0.20221
      4.19633      0.20221     -7.34700
  FORCES: max atom, RMS     0.968351    0.370565
  FORCE total and by dimension    2.029671    0.678586
  Stress total and by dimension   23.740879   19.070989
 Conjugate gradient step on ions:
 trial-energy change:   -0.069729  1 .order   -0.074112   -0.082970   -0.065253
  (g-gl).g = 0.832E-01      g.g   = 0.205E+00  gl.gl    = 0.954E-01
 g(Force)  = 0.205E+00   g(Stress)= 0.000E+00 ortho     =-0.309E-02
 gamma     =   0.87223
 trial     =   0.40949
 opt step  =   1.63797  (harmonic =   1.91769) maximal distance =0.36606821
 next E    =  -190.556277   (d E  =  -0.19428)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0063: real time      0.0170
    FEWALD:  cpu time      0.0007: real time      0.0008
    ORTHCH:  cpu time      0.1950: real time      0.1950
     LOOP+:  cpu time    135.1764: real time    136.0508


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0965: real time      2.0989
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0511
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1744: real time      2.1769

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.2738792E+01  (-0.3523851E+02)
 number of electron     251.9999991 magnetization 
 augmentation part      -27.9802076 magnetization 

 Broyden mixing:
  rms(total) = 0.43704E+01    rms(broyden)= 0.43704E+01
  rms(prec ) = 0.43753E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11288.92252981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.28507994
  PAW double counting   =     19429.02375554   -19098.10567227
  entropy T*S    EENTRO =        -0.55468601
  eigenvalues    EBANDS =     -2266.18734588
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -187.69292467 eV

  energy without entropy =     -187.13823866  energy(sigma->0) =     -187.50802934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0284: real time      0.0374
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7876: real time      2.7996
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8663: real time      2.8873

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.4729366E+01  (-0.3714002E+01)
 number of electron     251.9999993 magnetization 
 augmentation part      -27.1578910 magnetization 

 Broyden mixing:
  rms(total) = 0.44938E+01    rms(broyden)= 0.44936E+01
  rms(prec ) = 0.60722E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4883
  0.4883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.47895861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.22387621
  PAW double counting   =     20003.61784833   -19672.74011296
  entropy T*S    EENTRO =        -0.16246616
  eigenvalues    EBANDS =     -2267.65095169
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.42229107 eV

  energy without entropy =     -192.25982491  energy(sigma->0) =     -192.36813568


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0230: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9560: real time      3.0105
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0294: real time      3.0936

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.3427015E+02  (-0.7830552E+02)
 number of electron     251.9999987 magnetization 
 augmentation part      -13.4580435 magnetization 

 Broyden mixing:
  rms(total) = 0.79228E+01    rms(broyden)= 0.79224E+01
  rms(prec ) = 0.11547E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3433
  0.5696  0.1171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11282.62652731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.42814309
  PAW double counting   =     19968.97993211   -19639.17116515
  entropy T*S    EENTRO =         0.02944231
  eigenvalues    EBANDS =     -2311.10073925
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -226.69244038 eV

  energy without entropy =     -226.72188269  energy(sigma->0) =     -226.70225448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0228: real time      0.0323
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7939: real time      2.7944
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8666: real time      2.8767

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.1419383E+02  (-0.6152251E+02)
 number of electron     251.9999990 magnetization 
 augmentation part      -21.5616875 magnetization 

 Broyden mixing:
  rms(total) = 0.62282E+01    rms(broyden)= 0.62278E+01
  rms(prec ) = 0.81684E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2919
  0.6141  0.1490  0.1125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11316.89079126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.73664015
  PAW double counting   =     19974.50650827   -19648.24166161
  entropy T*S    EENTRO =         0.02157210
  eigenvalues    EBANDS =     -2259.39935607
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.49861461 eV

  energy without entropy =     -212.52018671  energy(sigma->0) =     -212.50580531


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0228: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8231: real time      2.8232
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8967: real time      2.9069

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.6489649E+01  (-0.5174474E+02)
 number of electron     251.9999998 magnetization 
 augmentation part      -24.4556817 magnetization 

 Broyden mixing:
  rms(total) = 0.50458E+01    rms(broyden)= 0.50454E+01
  rms(prec ) = 0.68921E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2693
  0.6470  0.1657  0.1323  0.1323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11336.56374439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.85582296
  PAW double counting   =     19991.72749716   -19667.32655704
  entropy T*S    EENTRO =        -0.21192005
  eigenvalues    EBANDS =     -2244.23783570
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -218.98826325 eV

  energy without entropy =     -218.77634320  energy(sigma->0) =     -218.91762323


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0322
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8860: real time      2.8866
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9584: real time      2.9691

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1785354E+01  (-0.3332420E+02)
 number of electron     251.9999983 magnetization 
 augmentation part      -24.2730731 magnetization 

 Broyden mixing:
  rms(total) = 0.61333E+01    rms(broyden)= 0.61329E+01
  rms(prec ) = 0.82947E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2434
  0.6755  0.1632  0.1632  0.1273  0.0878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11345.91313034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.98534966
  PAW double counting   =     19982.27622364   -19659.26430440
  entropy T*S    EENTRO =        -0.11193243
  eigenvalues    EBANDS =     -2235.51429765
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -220.77361770 eV

  energy without entropy =     -220.66168527  energy(sigma->0) =     -220.73630689


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0326
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7894: real time      2.7897
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8612: real time      2.8721

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.5350246E+01  (-0.1306928E+02)
 number of electron     251.9999988 magnetization 
 augmentation part      -26.7251418 magnetization 

 Broyden mixing:
  rms(total) = 0.70470E+01    rms(broyden)= 0.70468E+01
  rms(prec ) = 0.92474E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2131
  0.6737  0.1748  0.1748  0.0957  0.0957  0.0636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11356.53481325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04545143
  PAW double counting   =     19968.80221255   -19646.30488099
  entropy T*S    EENTRO =        -0.05786128
  eigenvalues    EBANDS =     -2219.14195437
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.42337209 eV

  energy without entropy =     -215.36551081  energy(sigma->0) =     -215.40408500


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0320
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8333: real time      2.8338
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9047: real time      2.9156

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3348167E+01  (-0.8771581E+01)
 number of electron     251.9999983 magnetization 
 augmentation part      -27.2657595 magnetization 

 Broyden mixing:
  rms(total) = 0.73833E+01    rms(broyden)= 0.73832E+01
  rms(prec ) = 0.97718E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1902
  0.6660  0.1890  0.1409  0.1409  0.0741  0.0601  0.0601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11353.51221775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04053062
  PAW double counting   =     19961.19847929   -19638.53788134
  entropy T*S    EENTRO =        -0.13760208
  eigenvalues    EBANDS =     -2218.89498734
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.07520478 eV

  energy without entropy =     -211.93760270  energy(sigma->0) =     -212.02933742


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0335
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8757: real time      2.8758
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9484: real time      2.9597

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.7134468E+01  (-0.7263620E+01)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.8309278 magnetization 

 Broyden mixing:
  rms(total) = 0.58517E+01    rms(broyden)= 0.58516E+01
  rms(prec ) = 0.78008E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1781
  0.6621  0.1920  0.1598  0.1598  0.0985  0.0568  0.0568  0.0392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11357.92638447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06534847
  PAW double counting   =     19954.94227737   -19632.48097779
  entropy T*S    EENTRO =        -0.18776410
  eigenvalues    EBANDS =     -2207.12170962
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -204.94073631 eV

  energy without entropy =     -204.75297222  energy(sigma->0) =     -204.87814828


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0223: real time      0.0320
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8649: real time      2.8666
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9369: real time      2.9483

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.2577951E+01  (-0.4713704E+01)
 number of electron     251.9999998 magnetization 
 augmentation part      -30.4122804 magnetization 

 Broyden mixing:
  rms(total) = 0.41083E+01    rms(broyden)= 0.41082E+01
  rms(prec ) = 0.55294E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1721
  0.6490  0.2112  0.2112  0.1291  0.1291  0.0670  0.0571  0.0571  0.0382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11352.99129677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05332494
  PAW double counting   =     19944.91327176   -19622.37472850
  entropy T*S    EENTRO =        -0.04617981
  eigenvalues    EBANDS =     -2209.68565096
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -202.36278553 eV

  energy without entropy =     -202.31660572  energy(sigma->0) =     -202.34739226


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0232: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7765: real time      2.7771
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8513: real time      2.8605

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.1858040E+01  (-0.8837591E+01)
 number of electron     251.9999993 magnetization 
 augmentation part      -29.8881576 magnetization 

 Broyden mixing:
  rms(total) = 0.25111E+01    rms(broyden)= 0.25107E+01
  rms(prec ) = 0.33712E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1779
  0.6088  0.2902  0.2902  0.1393  0.1393  0.0948  0.0598  0.0598  0.0558  0.0412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11339.82182779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.96773955
  PAW double counting   =     19922.69244808   -19599.43464720
  entropy T*S    EENTRO =        -0.14133135
  eigenvalues    EBANDS =     -2221.53560091
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -200.50474579 eV

  energy without entropy =     -200.36341444  energy(sigma->0) =     -200.45763534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0232: real time      0.0328
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8100: real time      2.8111
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8840: real time      2.8948

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.1438396E+01  (-0.3111593E+01)
 number of electron     251.9999978 magnetization 
 augmentation part      -28.1565403 magnetization 

 Broyden mixing:
  rms(total) = 0.53877E+01    rms(broyden)= 0.53874E+01
  rms(prec ) = 0.71051E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1710
  0.5954  0.3117  0.3117  0.1412  0.1412  0.1166  0.0648  0.0648  0.0481  0.0481
  0.0372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11321.37295002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.80486698
  PAW double counting   =     19879.66168686   -19554.92938254
  entropy T*S    EENTRO =         0.14071614
  eigenvalues    EBANDS =     -2240.13976113
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -199.06634990 eV

  energy without entropy =     -199.20706604  energy(sigma->0) =     -199.11325528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0226: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8675: real time      2.8677
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9395: real time      2.9488

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.2827250E+01  (-0.1837158E+01)
 number of electron     251.9999994 magnetization 
 augmentation part      -29.4535246 magnetization 

 Broyden mixing:
  rms(total) = 0.20020E+01    rms(broyden)= 0.20014E+01
  rms(prec ) = 0.25890E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1953
  0.6055  0.4470  0.4470  0.2026  0.1355  0.1355  0.1086  0.0655  0.0655  0.0471
  0.0471  0.0364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11315.56204486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.76074374
  PAW double counting   =     19866.17544236   -19540.94762772
  entropy T*S    EENTRO =        -0.17595206
  eigenvalues    EBANDS =     -2243.25813549
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.23910019 eV

  energy without entropy =     -196.06314814  energy(sigma->0) =     -196.18044951


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0256: real time      0.0316
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.6710: real time      2.6715
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7474: real time      2.7538

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.1504608E+01  (-0.3713040E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.8619880 magnetization 

 Broyden mixing:
  rms(total) = 0.26475E+01    rms(broyden)= 0.26473E+01
  rms(prec ) = 0.34838E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1826
  0.6056  0.4533  0.4533  0.2017  0.1355  0.1355  0.1086  0.0655  0.0655  0.0471
  0.0471  0.0365  0.0182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11307.21115597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.61387665
  PAW double counting   =     19831.89625711   -19505.48141771
  entropy T*S    EENTRO =        -0.20410236
  eigenvalues    EBANDS =     -2251.11642331
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.73449177 eV

  energy without entropy =     -194.53038941  energy(sigma->0) =     -194.66645765


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9387: real time      2.9388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0446
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0109: real time      3.0214

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.2337207E+00  (-0.2372294E+00)
 number of electron     251.9999991 magnetization 
 augmentation part      -29.1117566 magnetization 

 Broyden mixing:
  rms(total) = 0.18968E+01    rms(broyden)= 0.18967E+01
  rms(prec ) = 0.24613E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1989
  0.5886  0.5273  0.5273  0.2251  0.2251  0.1506  0.1506  0.1095  0.0655  0.0655
  0.0471  0.0471  0.0364  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11306.91029171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.60865116
  PAW double counting   =     19829.11817043   -19502.61676677
  entropy T*S    EENTRO =        -0.26396941
  eigenvalues    EBANDS =     -2251.20503862
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.50077109 eV

  energy without entropy =     -194.23680169  energy(sigma->0) =     -194.41278129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0318
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8680: real time      2.8687
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0508
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9471: real time      2.9576

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.1635592E+00  (-0.1159375E+01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.1987999 magnetization 

 Broyden mixing:
  rms(total) = 0.41888E+01    rms(broyden)= 0.41887E+01
  rms(prec ) = 0.55581E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1889
  0.5840  0.5344  0.5344  0.2244  0.2244  0.1471  0.1471  0.1103  0.0654  0.0654
  0.0471  0.0471  0.0364  0.0474  0.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11303.31572211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57420490
  PAW double counting   =     19802.79158506   -19475.58714375
  entropy T*S    EENTRO =         0.03240656
  eigenvalues    EBANDS =     -2255.92813473
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.66433025 eV

  energy without entropy =     -194.69673681  energy(sigma->0) =     -194.67513244


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0294: real time      0.0413
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8100: real time      2.8132
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0529: real time      0.0529
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8987: real time      2.9137

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.6047456E+00  (-0.4215787E+00)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.5183415 magnetization 

 Broyden mixing:
  rms(total) = 0.29903E+01    rms(broyden)= 0.29902E+01
  rms(prec ) = 0.39665E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1809
  0.5833  0.5349  0.5349  0.2171  0.2171  0.1475  0.1475  0.1087  0.0657  0.0657
  0.0613  0.0613  0.0471  0.0471  0.0364  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11303.21292208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.58210901
  PAW double counting   =     19795.56028273   -19468.28253354
  entropy T*S    EENTRO =        -0.16422075
  eigenvalues    EBANDS =     -2255.31077386
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.05958468 eV

  energy without entropy =     -193.89536393  energy(sigma->0) =     -194.00484443


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0320: real time      0.0324
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      3.1601: real time      3.1664
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.2439: real time      3.2507

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.1065934E+00  (-0.2528628E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.5926926 magnetization 

 Broyden mixing:
  rms(total) = 0.26781E+01    rms(broyden)= 0.26779E+01
  rms(prec ) = 0.35689E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1893
  0.5817  0.5817  0.5786  0.2212  0.2212  0.1542  0.1542  0.1539  0.1539  0.1061
  0.0654  0.0654  0.0471  0.0471  0.0364  0.0311  0.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11302.61218580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.58386383
  PAW double counting   =     19794.06424105   -19466.78466871
  entropy T*S    EENTRO =        -0.13468283
  eigenvalues    EBANDS =     -2255.83803262
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.95299127 eV

  energy without entropy =     -193.81830844  energy(sigma->0) =     -193.90809699


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0303
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9787: real time      2.9826
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0496: real time      3.0629

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.3921346E+00  (-0.5578503E+00)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.1258829 magnetization 

 Broyden mixing:
  rms(total) = 0.39126E+01    rms(broyden)= 0.39124E+01
  rms(prec ) = 0.51674E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1974
  0.6003  0.6003  0.5754  0.2495  0.2495  0.2304  0.2304  0.1467  0.1467  0.1217
  0.0928  0.0654  0.0654  0.0471  0.0471  0.0364  0.0298  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11299.69617108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.54343976
  PAW double counting   =     19788.81506517   -19461.18969245
  entropy T*S    EENTRO =         0.07453927
  eigenvalues    EBANDS =     -2259.66078038
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.34512588 eV

  energy without entropy =     -194.41966515  energy(sigma->0) =     -194.36997230


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0293
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      3.1142: real time      3.1528
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.1859: real time      3.2336

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.6668947E+00  (-0.9637510E+00)
 number of electron     251.9999994 magnetization 
 augmentation part      -27.9404887 magnetization 

 Broyden mixing:
  rms(total) = 0.38013E+01    rms(broyden)= 0.38008E+01
  rms(prec ) = 0.49909E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1986
  0.6222  0.6222  0.5709  0.3107  0.3107  0.2274  0.2274  0.1448  0.1448  0.1333
  0.0969  0.0654  0.0654  0.0471  0.0471  0.0364  0.0511  0.0301  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11298.39984598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.53188238
  PAW double counting   =     19784.46004565   -19456.82329706
  entropy T*S    EENTRO =         0.04728988
  eigenvalues    EBANDS =     -2261.59656921
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.01202053 eV

  energy without entropy =     -195.05931040  energy(sigma->0) =     -195.02778382


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0311
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.2123: real time      3.2152
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2837: real time      3.2974

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.1747326E+00  (-0.1852315E+01)
 number of electron     251.9999989 magnetization 
 augmentation part      -27.8020653 magnetization 

 Broyden mixing:
  rms(total) = 0.36668E+01    rms(broyden)= 0.36663E+01
  rms(prec ) = 0.48051E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1968
  0.6235  0.6235  0.5683  0.3431  0.3431  0.2239  0.2239  0.1439  0.1439  0.1181
  0.1181  0.1066  0.0654  0.0654  0.0471  0.0471  0.0364  0.0456  0.0299  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11296.80591160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.52975242
  PAW double counting   =     19778.50210556   -19450.94516814
  entropy T*S    EENTRO =         0.02373178
  eigenvalues    EBANDS =     -2262.91027182
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.83728797 eV

  energy without entropy =     -194.86101975  energy(sigma->0) =     -194.84519857


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0315
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1566: real time      3.1766
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.2272: real time      3.2586

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) : 0.1172628E+00  (-0.1742256E+01)
 number of electron     251.9999994 magnetization 
 augmentation part      -27.8125734 magnetization 

 Broyden mixing:
  rms(total) = 0.34841E+01    rms(broyden)= 0.34836E+01
  rms(prec ) = 0.45760E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2190
  0.6722  0.6722  0.5600  0.4684  0.4684  0.2299  0.2299  0.2077  0.2077  0.1429
  0.1429  0.1454  0.1005  0.0654  0.0654  0.0471  0.0471  0.0364  0.0416  0.0299
  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11295.98474094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.53118208
  PAW double counting   =     19775.72159646   -19448.09791401
  entropy T*S    EENTRO =         0.02692220
  eigenvalues    EBANDS =     -2263.68554475
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.72002514 eV

  energy without entropy =     -194.74694734  energy(sigma->0) =     -194.72899921


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0313: real time      0.0317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1038: real time      3.1153
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.1852: real time      3.1972

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.1023051E+01  (-0.2371955E+01)
 number of electron     251.9999989 magnetization 
 augmentation part      -27.6676673 magnetization 

 Broyden mixing:
  rms(total) = 0.29230E+01    rms(broyden)= 0.29226E+01
  rms(prec ) = 0.38207E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2351
  0.7617  0.7617  0.5284  0.5284  0.5475  0.2611  0.2611  0.2479  0.2479  0.1426
  0.1426  0.1528  0.1359  0.1006  0.0654  0.0654  0.0471  0.0471  0.0364  0.0414
  0.0299  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11293.26397898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51953486
  PAW double counting   =     19764.15859667   -19436.08696868
  entropy T*S    EENTRO =        -0.11914301
  eigenvalues    EBANDS =     -2265.67348843
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.69697374 eV

  energy without entropy =     -193.57783073  energy(sigma->0) =     -193.65725941


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0321
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0451: real time      3.0455
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0448
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1169: real time      3.1292

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.1239992E+01  (-0.1836813E+01)
 number of electron     251.9999991 magnetization 
 augmentation part      -27.7686834 magnetization 

 Broyden mixing:
  rms(total) = 0.18386E+01    rms(broyden)= 0.18382E+01
  rms(prec ) = 0.24269E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2434
  0.8151  0.8151  0.5605  0.5605  0.5417  0.2944  0.2944  0.2426  0.2426  0.1815
  0.1815  0.1423  0.1423  0.1322  0.1004  0.0654  0.0654  0.0471  0.0471  0.0364
  0.0414  0.0299  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11291.09907744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51045757
  PAW double counting   =     19752.55281404   -19423.86717391
  entropy T*S    EENTRO =        -0.35439882
  eigenvalues    EBANDS =     -2266.96807722
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.45698195 eV

  energy without entropy =     -192.10258313  energy(sigma->0) =     -192.33884901


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0324
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1853: real time      3.1855
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2574: real time      3.2694

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.8691359E+00  (-0.6517852E+00)
 number of electron     251.9999991 magnetization 
 augmentation part      -27.9198551 magnetization 

 Broyden mixing:
  rms(total) = 0.13797E+01    rms(broyden)= 0.13795E+01
  rms(prec ) = 0.18192E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2580
  0.9041  0.9041  0.5773  0.5773  0.5388  0.3696  0.3696  0.2365  0.2365  0.2244
  0.2244  0.1424  0.1424  0.1662  0.1282  0.1003  0.0654  0.0654  0.0471  0.0471
  0.0364  0.0414  0.0299  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11289.90653445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49793996
  PAW double counting   =     19747.78836183   -19418.51974354
  entropy T*S    EENTRO =        -0.41585036
  eigenvalues    EBANDS =     -2267.80049336
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.58784610 eV

  energy without entropy =     -191.17199574  energy(sigma->0) =     -191.44922931


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0322
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.9543: real time      2.9553
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0277: real time      3.0395

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.4716839E+00  (-0.2074935E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -27.9429227 magnetization 

 Broyden mixing:
  rms(total) = 0.13993E+01    rms(broyden)= 0.13992E+01
  rms(prec ) = 0.18129E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2648
  0.9641  0.9641  0.5868  0.5868  0.5359  0.4131  0.4131  0.2387  0.2387  0.2508
  0.2508  0.1424  0.1424  0.1567  0.1567  0.1276  0.1003  0.0654  0.0654  0.0471
  0.0471  0.0364  0.0414  0.0299  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11288.62287065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.47771632
  PAW double counting   =     19742.56086836   -19412.85118319
  entropy T*S    EENTRO =        -0.44348723
  eigenvalues    EBANDS =     -2269.00567968
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.11616224 eV

  energy without entropy =     -190.67267502  energy(sigma->0) =     -190.96833317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0272: real time      0.0492
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time      3.0152: real time      3.0174
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0462: real time      0.0466
    MIXING:  cpu time      0.0034: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      3.0988: real time      3.1238

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.1587453E+00  (-0.1849629E+00)
 number of electron     251.9999990 magnetization 
 augmentation part      -27.8946677 magnetization 

 Broyden mixing:
  rms(total) = 0.14757E+01    rms(broyden)= 0.14755E+01
  rms(prec ) = 0.18996E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2635
  1.0015  1.0015  0.5877  0.5877  0.5294  0.4330  0.4330  0.2410  0.2410  0.2507
  0.2507  0.1424  0.1424  0.1676  0.1676  0.1334  0.0654  0.0654  0.1005  0.0471
  0.0471  0.0887  0.0364  0.0414  0.0299  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11287.87440156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.45596125
  PAW double counting   =     19737.23340386   -19407.27771810
  entropy T*S    EENTRO =        -0.43274586
  eigenvalues    EBANDS =     -2269.83039036
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.95741695 eV

  energy without entropy =     -190.52467109  energy(sigma->0) =     -190.81316833


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0456
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1031: real time      3.1128
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0015: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.1741: real time      3.2093

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.3908101E-02  (-0.2905785E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -27.9222618 magnetization 

 Broyden mixing:
  rms(total) = 0.13210E+01    rms(broyden)= 0.13208E+01
  rms(prec ) = 0.16865E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2671
  1.0350  1.0350  0.5945  0.5945  0.5167  0.4498  0.4498  0.2552  0.2552  0.2392
  0.2392  0.2184  0.2184  0.1706  0.1424  0.1424  0.1290  0.1004  0.0654  0.0654
  0.0471  0.0471  0.0746  0.0364  0.0414  0.0299  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11287.61403168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.44924807
  PAW double counting   =     19734.48470985   -19404.49043168
  entropy T*S    EENTRO =        -0.42539198
  eigenvalues    EBANDS =     -2270.13390145
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96132505 eV

  energy without entropy =     -190.53593307  energy(sigma->0) =     -190.81952772


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0283: real time      0.0329
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1347: real time      3.1356
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2136: real time      3.2191

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.6108689E-01  (-0.2791879E+00)
 number of electron     251.9999992 magnetization 
 augmentation part      -27.9564220 magnetization 

 Broyden mixing:
  rms(total) = 0.12423E+01    rms(broyden)= 0.12421E+01
  rms(prec ) = 0.15781E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2853
  1.0974  1.0974  0.6180  0.6180  0.5138  0.5138  0.4932  0.3640  0.3640  0.2652
  0.2652  0.2399  0.2399  0.1840  0.1840  0.1424  0.1424  0.1284  0.1003  0.0654
  0.0654  0.0471  0.0471  0.0655  0.0364  0.0414  0.0299  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11287.65605717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.44882583
  PAW double counting   =     19730.69225225   -19400.63197678
  entropy T*S    EENTRO =        -0.40501228
  eigenvalues    EBANDS =     -2270.11674383
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.90023816 eV

  energy without entropy =     -190.49522588  energy(sigma->0) =     -190.76523406


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0219
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9971: real time      3.0292
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0694: real time      3.1026

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.7333229E-01  (-0.4464677E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -27.9217937 magnetization 

 Broyden mixing:
  rms(total) = 0.10113E+01    rms(broyden)= 0.10110E+01
  rms(prec ) = 0.12579E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2986
  1.1271  1.1271  0.6603  0.6603  0.5751  0.5751  0.4524  0.4524  0.3735  0.3735
  0.2404  0.2404  0.2510  0.2510  0.1856  0.1856  0.1424  0.1424  0.1280  0.0654
  0.0654  0.1003  0.0471  0.0471  0.0364  0.0185  0.0299  0.0414  0.0648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11287.47994422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.43805282
  PAW double counting   =     19720.27016995   -19390.03399302
  entropy T*S    EENTRO =        -0.42966480
  eigenvalues    EBANDS =     -2270.36000041
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.82690586 eV

  energy without entropy =     -190.39724106  energy(sigma->0) =     -190.68368426


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1826: real time      3.1836
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2528: real time      3.2541

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.1244911E+00  (-0.2380123E+00)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.1166591 magnetization 

 Broyden mixing:
  rms(total) = 0.85177E+00    rms(broyden)= 0.85156E+00
  rms(prec ) = 0.10568E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3336
  1.2757  1.2757  0.7893  0.7893  0.6980  0.6980  0.5124  0.5124  0.4969  0.3483
  0.3483  0.2405  0.2405  0.2457  0.2457  0.1816  0.1816  0.1424  0.1424  0.1280
  0.1003  0.0654  0.0654  0.0471  0.0471  0.0185  0.0364  0.0299  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11289.31489900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.46114483
  PAW double counting   =     19710.00423882   -19379.92979056
  entropy T*S    EENTRO =        -0.45929304
  eigenvalues    EBANDS =     -2268.23228968
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.70241481 eV

  energy without entropy =     -190.24312177  energy(sigma->0) =     -190.54931713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0198
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9081: real time      2.9086
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9780: real time      2.9789

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.4505388E+00  (-0.5242023E+00)
 number of electron     251.9999993 magnetization 
 augmentation part      -27.5179787 magnetization 

 Broyden mixing:
  rms(total) = 0.33133E+01    rms(broyden)= 0.33130E+01
  rms(prec ) = 0.44313E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3330
  1.1430  1.1430  1.0366  1.0366  0.6836  0.6836  0.5442  0.5442  0.3866  0.3866
  0.2818  0.2818  0.2417  0.2417  0.2086  0.2086  0.1424  0.1424  0.1705  0.1705
  0.1279  0.0654  0.0654  0.1003  0.0471  0.0471  0.0185  0.0364  0.0299  0.0414
  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11288.99773246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.43794077
  PAW double counting   =     19673.40170373   -19342.84579409
  entropy T*S    EENTRO =        -0.21209494
  eigenvalues    EBANDS =     -2269.70545045
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15295363 eV

  energy without entropy =     -190.94085868  energy(sigma->0) =     -191.08225531


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8213: real time      2.8214
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8923: real time      2.8928

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.5761792E+00  (-0.8485476E+00)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.1930336 magnetization 

 Broyden mixing:
  rms(total) = 0.75167E+00    rms(broyden)= 0.75080E+00
  rms(prec ) = 0.94424E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3391
  1.1342  1.1342  1.1562  1.1562  0.6760  0.6760  0.5402  0.5402  0.4012  0.4012
  0.3023  0.3023  0.2415  0.2415  0.2475  0.2475  0.1424  0.1424  0.1899  0.1828
  0.1504  0.1279  0.0654  0.0654  0.1003  0.0471  0.0471  0.0185  0.0364  0.0299
  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11291.60579460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49086841
  PAW double counting   =     19657.90896594   -19327.89243903
  entropy T*S    EENTRO =        -0.45100700
  eigenvalues    EBANDS =     -2265.79584201
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.57677446 eV

  energy without entropy =     -190.12576746  energy(sigma->0) =     -190.42643879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0214
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.7103: real time      2.7108
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7823: real time      2.7838

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.1135334E+00  (-0.6327084E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.2719832 magnetization 

 Broyden mixing:
  rms(total) = 0.46370E+00    rms(broyden)= 0.46360E+00
  rms(prec ) = 0.55017E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3556
  1.3882  1.3882  1.1059  1.1059  0.6670  0.6670  0.5458  0.5458  0.4240  0.4240
  0.3307  0.3307  0.3179  0.3179  0.2416  0.2416  0.2170  0.2170  0.1424  0.1424
  0.1773  0.1525  0.1279  0.0654  0.0654  0.1003  0.0471  0.0471  0.0185  0.0364
  0.0299  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11291.41021308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.48354502
  PAW double counting   =     19638.65977181   -19308.48947128
  entropy T*S    EENTRO =        -0.50683616
  eigenvalues    EBANDS =     -2265.96851115
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.46324101 eV

  energy without entropy =     -189.95640485  energy(sigma->0) =     -190.29429562


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0215
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8668: real time      2.8670
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9395: real time      2.9400

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.6048311E-01  (-0.4030074E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.1472065 magnetization 

 Broyden mixing:
  rms(total) = 0.10751E+01    rms(broyden)= 0.10751E+01
  rms(prec ) = 0.14194E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3596
  1.4235  1.4235  1.1110  1.1110  0.6706  0.6706  0.5641  0.5641  0.4928  0.4928
  0.3758  0.3758  0.2791  0.2791  0.2416  0.2416  0.2256  0.2256  0.1424  0.1424
  0.1967  0.1775  0.1554  0.1279  0.0654  0.0654  0.1003  0.0471  0.0471  0.0185
  0.0364  0.0299  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11291.50846824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.47899224
  PAW double counting   =     19615.62521847   -19285.27113996
  entropy T*S    EENTRO =        -0.53124348
  eigenvalues    EBANDS =     -2266.08555696
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.52372412 eV

  energy without entropy =     -189.99248064  energy(sigma->0) =     -190.34664296


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1153: real time      3.1187
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1875: real time      3.1912

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.6380628E-01  (-0.5027797E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.2954949 magnetization 

 Broyden mixing:
  rms(total) = 0.43054E+00    rms(broyden)= 0.43044E+00
  rms(prec ) = 0.52269E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3898
  1.7853  1.7853  1.1205  1.1205  0.6755  0.6755  0.6217  0.6217  0.5542  0.5542
  0.4047  0.4047  0.3284  0.2979  0.2979  0.2415  0.2415  0.2447  0.2026  0.2026
  0.1424  0.1424  0.1711  0.1608  0.1279  0.0654  0.0654  0.1003  0.0471  0.0471
  0.0185  0.0364  0.0299  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.01338892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.48823843
  PAW double counting   =     19608.06098853   -19277.79757742
  entropy T*S    EENTRO =        -0.52690230
  eigenvalues    EBANDS =     -2265.43974996
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45991784 eV

  energy without entropy =     -189.93301554  energy(sigma->0) =     -190.28428374


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0209
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7699: real time      2.7700
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8415: real time      2.8419

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.2190098E-01  (-0.1416954E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.2617613 magnetization 

 Broyden mixing:
  rms(total) = 0.50564E+00    rms(broyden)= 0.50562E+00
  rms(prec ) = 0.65591E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4092
  1.9904  1.9904  1.1356  1.1356  0.6756  0.6756  0.7395  0.7395  0.5492  0.5492
  0.4168  0.4168  0.3811  0.3811  0.2892  0.2892  0.2416  0.2416  0.2110  0.2110
  0.2103  0.1424  0.1424  0.1732  0.1592  0.1279  0.0654  0.0654  0.1003  0.0471
  0.0471  0.0185  0.0364  0.0299  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11291.81835886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.48697293
  PAW double counting   =     19575.31228527   -19244.93608711
  entropy T*S    EENTRO =        -0.54318053
  eigenvalues    EBANDS =     -2265.75192434
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.48181882 eV

  energy without entropy =     -189.93863830  energy(sigma->0) =     -190.30075865


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9005: real time      2.9011
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9724: real time      2.9733

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.7145868E-02  (-0.1057302E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.2484234 magnetization 

 Broyden mixing:
  rms(total) = 0.45235E+00    rms(broyden)= 0.45232E+00
  rms(prec ) = 0.59349E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4226
  2.0116  2.0116  1.1457  1.1457  0.9594  0.9594  0.6747  0.6747  0.5510  0.5510
  0.4477  0.4477  0.3981  0.3981  0.2900  0.2900  0.2940  0.2416  0.2416  0.2314
  0.2048  0.2048  0.1424  0.1424  0.1721  0.1599  0.1279  0.0654  0.0654  0.1003
  0.0471  0.0471  0.0185  0.0364  0.0299  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11291.68532210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49479520
  PAW double counting   =     19547.11869969   -19216.69036085
  entropy T*S    EENTRO =        -0.54581115
  eigenvalues    EBANDS =     -2265.93514756
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.47467295 eV

  energy without entropy =     -189.92886181  energy(sigma->0) =     -190.29273590


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0207
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9779: real time      2.9851
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0440
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0496: real time      3.0572

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.5204379E-01  (-0.6282650E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3458173 magnetization 

 Broyden mixing:
  rms(total) = 0.58677E+00    rms(broyden)= 0.58668E+00
  rms(prec ) = 0.77199E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4345
  2.1763  2.1763  1.1448  1.1448  0.9938  0.9938  0.6750  0.6750  0.5527  0.5527
  0.4878  0.4878  0.4133  0.4133  0.3295  0.3295  0.2949  0.2949  0.2416  0.2416
  0.2095  0.2095  0.2113  0.1424  0.1424  0.1729  0.1593  0.1279  0.0654  0.0654
  0.1003  0.0471  0.0471  0.0185  0.0364  0.0299  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.41116686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51045566
  PAW double counting   =     19528.52580992   -19198.25531754
  entropy T*S    EENTRO =        -0.50723670
  eigenvalues    EBANDS =     -2265.15773504
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.52671675 eV

  energy without entropy =     -190.01948004  energy(sigma->0) =     -190.35763785


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8460: real time      2.8897
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0439
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9167: real time      2.9612

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.5036998E-01  (-0.1493852E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.3007196 magnetization 

 Broyden mixing:
  rms(total) = 0.39446E+00    rms(broyden)= 0.39442E+00
  rms(prec ) = 0.52136E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4527
  2.7383  1.7863  1.1396  1.1396  1.1739  1.1739  0.6749  0.6749  0.6047  0.6047
  0.5527  0.5527  0.4165  0.4165  0.3776  0.3776  0.2881  0.2881  0.2941  0.2416
  0.2416  0.2182  0.2083  0.2083  0.1424  0.1424  0.1727  0.1595  0.1279  0.0654
  0.0654  0.1003  0.0471  0.0471  0.0185  0.0364  0.0299  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.31922639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51142975
  PAW double counting   =     19506.61866165   -19176.23651854
  entropy T*S    EENTRO =        -0.54328605
  eigenvalues    EBANDS =     -2265.27588100
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.47634676 eV

  energy without entropy =     -189.93306071  energy(sigma->0) =     -190.29525141


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0193: real time      0.0199
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.9254: real time      2.9485
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0472: real time      0.0472
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9994: real time      3.0232

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.2177088E-01  (-0.8312720E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.3525548 magnetization 

 Broyden mixing:
  rms(total) = 0.50923E+00    rms(broyden)= 0.50921E+00
  rms(prec ) = 0.68581E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4718
  3.1626  1.5868  1.3403  1.3403  1.1383  1.1383  0.6749  0.6749  0.7025  0.7025
  0.5513  0.5513  0.4233  0.4233  0.4300  0.4300  0.3363  0.2906  0.2906  0.3073
  0.2416  0.2416  0.2146  0.2088  0.2088  0.1424  0.1424  0.1728  0.1594  0.1279
  0.0654  0.0654  0.1003  0.0471  0.0471  0.0364  0.0185  0.0299  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.85704079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51666544
  PAW double counting   =     19487.64656719   -19157.32485330
  entropy T*S    EENTRO =        -0.53053914
  eigenvalues    EBANDS =     -2264.71739085
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49811764 eV

  energy without entropy =     -189.96757850  energy(sigma->0) =     -190.32127126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8316: real time      2.8954
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9037: real time      2.9679

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.9501911E-02  (-0.2798435E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.3575699 magnetization 

 Broyden mixing:
  rms(total) = 0.45624E+00    rms(broyden)= 0.45624E+00
  rms(prec ) = 0.61100E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4920
  3.4986  1.5415  1.5415  1.4929  1.1393  1.1393  0.7948  0.7948  0.6749  0.6749
  0.5515  0.5515  0.4695  0.4695  0.4209  0.4209  0.3728  0.3728  0.2905  0.2905
  0.2416  0.2416  0.2899  0.2157  0.2087  0.2087  0.1424  0.1424  0.1727  0.1595
  0.1279  0.0654  0.0654  0.1003  0.0471  0.0471  0.0364  0.0185  0.0299  0.0414
  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.86665785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51475983
  PAW double counting   =     19474.77806271   -19144.43620051
  entropy T*S    EENTRO =        -0.53166380
  eigenvalues    EBANDS =     -2264.71538993
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.48861573 eV

  energy without entropy =     -189.95695193  energy(sigma->0) =     -190.31139446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0200
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9562: real time      2.9692
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0278: real time      3.0411

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.2664969E-01  (-0.5896121E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.3399027 magnetization 

 Broyden mixing:
  rms(total) = 0.27250E+00    rms(broyden)= 0.27246E+00
  rms(prec ) = 0.36269E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4976
  3.6030  1.6203  1.6203  1.5049  1.1390  1.1390  0.8177  0.8177  0.6749  0.6749
  0.5516  0.5516  0.5152  0.5152  0.4185  0.4185  0.3928  0.3928  0.2899  0.2899
  0.2416  0.2416  0.2866  0.2866  0.1424  0.1424  0.2087  0.2087  0.2151  0.1727
  0.1594  0.0654  0.0654  0.1279  0.1003  0.0471  0.0471  0.0364  0.0185  0.0299
  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.67597704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50889114
  PAW double counting   =     19461.70347291   -19131.28970195
  entropy T*S    EENTRO =        -0.54257747
  eigenvalues    EBANDS =     -2264.93454745
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.46196605 eV

  energy without entropy =     -189.91938858  energy(sigma->0) =     -190.28110689


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.7678: real time      2.7801
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8391: real time      2.8517

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.3487182E-02  (-0.2315654E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.3473445 magnetization 

 Broyden mixing:
  rms(total) = 0.22586E+00    rms(broyden)= 0.22585E+00
  rms(prec ) = 0.30057E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5135
  3.6734  1.7333  1.7333  1.5260  1.1391  1.1391  0.8929  0.8929  0.6749  0.6749
  0.6090  0.6090  0.5518  0.5518  0.4195  0.4195  0.4417  0.4417  0.4108  0.2903
  0.2903  0.2416  0.2416  0.3161  0.2736  0.1424  0.1424  0.2087  0.2087  0.2154
  0.1727  0.1594  0.0654  0.0654  0.1279  0.1003  0.0471  0.0471  0.0364  0.0185
  0.0299  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.65247146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50632182
  PAW double counting   =     19456.15342737   -19125.72847207
  entropy T*S    EENTRO =        -0.54068215
  eigenvalues    EBANDS =     -2264.96507619
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45847886 eV

  energy without entropy =     -189.91779671  energy(sigma->0) =     -190.27825148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0214
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0600: real time      3.0602
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.1336: real time      3.1342

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.1127401E-02  (-0.1751017E-02)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3618578 magnetization 

 Broyden mixing:
  rms(total) = 0.21373E+00    rms(broyden)= 0.21372E+00
  rms(prec ) = 0.28364E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5457
  3.9912  2.1440  2.1440  1.3262  1.1393  1.1393  1.0371  1.0371  0.6749  0.6749
  0.7036  0.7036  0.5517  0.5517  0.4847  0.4847  0.4197  0.4197  0.4313  0.4313
  0.2902  0.2902  0.2416  0.2416  0.3030  0.1424  0.1424  0.2601  0.2087  0.2087
  0.2153  0.1727  0.1594  0.0654  0.0654  0.1279  0.1003  0.0471  0.0471  0.0364
  0.0185  0.0299  0.0414  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.65107610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50381330
  PAW double counting   =     19452.02530340   -19121.59481968
  entropy T*S    EENTRO =        -0.53774117
  eigenvalues    EBANDS =     -2264.97130503
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45735146 eV

  energy without entropy =     -189.91961029  energy(sigma->0) =     -190.27810441


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7299: real time      2.7303
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8027: real time      2.8034

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.4916644E-02  (-0.2981861E-02)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3483984 magnetization 

 Broyden mixing:
  rms(total) = 0.89688E-01    rms(broyden)= 0.89644E-01
  rms(prec ) = 0.11417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5389
  4.9153  2.0349  2.0349  0.9256  0.9256  0.7479  0.7479  0.6987  0.6987  0.6240
  0.6240  0.6424  0.6424  0.4957  0.4957  0.4390  0.3794  0.3794  0.3581  0.3581
  0.3482  0.2965  0.2259  0.2259  0.2218  0.2106  0.2106  0.1352  0.0735  0.0735
  0.0457  0.0457  0.0607  0.0460  0.0414  0.0182  0.0327  0.0228  0.0244  0.0286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.47228270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49795552
  PAW double counting   =     19446.41271286   -19115.92116109
  entropy T*S    EENTRO =        -0.53734171
  eigenvalues    EBANDS =     -2265.20079152
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45243482 eV

  energy without entropy =     -189.91509311  energy(sigma->0) =     -190.27332092


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8268: real time      2.8269
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8993: real time      2.8997

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.4939521E-03  (-0.1635580E-02)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3326408 magnetization 

 Broyden mixing:
  rms(total) = 0.75495E-01    rms(broyden)= 0.75479E-01
  rms(prec ) = 0.97344E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5576
  4.9383  2.2108  2.2108  0.7986  0.7986  0.9437  0.9437  0.6748  0.6748  0.6509
  0.6509  0.7305  0.7305  0.5742  0.5742  0.4641  0.3929  0.3929  0.3846  0.3846
  0.3395  0.3395  0.3106  0.2303  0.2303  0.2131  0.2092  0.2092  0.1396  0.0743
  0.0743  0.0447  0.0447  0.0613  0.0175  0.0175  0.0458  0.0379  0.0379  0.0292
  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.41541619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49566653
  PAW double counting   =     19436.91169457   -19106.38140392
  entropy T*S    EENTRO =        -0.54414013
  eigenvalues    EBANDS =     -2265.28780346
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45292877 eV

  energy without entropy =     -189.90878864  energy(sigma->0) =     -190.27154873


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.5523: real time      2.5528
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.6243: real time      2.6251

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3074118E-03  (-0.7247978E-03)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3356220 magnetization 

 Broyden mixing:
  rms(total) = 0.72566E-01    rms(broyden)= 0.72559E-01
  rms(prec ) = 0.93071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5943
  4.9419  2.7354  2.7354  1.0781  1.0781  0.7746  0.7746  0.8082  0.8082  0.6894
  0.6894  0.6481  0.6481  0.6266  0.5790  0.5790  0.4634  0.4040  0.4040  0.3440
  0.3440  0.3797  0.3797  0.3106  0.2258  0.2258  0.2115  0.2115  0.2093  0.1354
  0.0741  0.0741  0.0444  0.0444  0.0633  0.0177  0.0177  0.0459  0.0376  0.0376
  0.0292  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.43189397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49551461
  PAW double counting   =     19436.04296679   -19105.50143997
  entropy T*S    EENTRO =        -0.54153601
  eigenvalues    EBANDS =     -2265.28532146
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45323618 eV

  energy without entropy =     -189.91170018  energy(sigma->0) =     -190.27272418


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8386: real time      2.8387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9120: real time      2.9124

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.1123261E-02  (-0.1190504E-02)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3208139 magnetization 

 Broyden mixing:
  rms(total) = 0.12011E+00    rms(broyden)= 0.12010E+00
  rms(prec ) = 0.16138E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6178
  4.9344  3.1078  3.1078  1.1493  1.1493  0.7594  0.7594  0.8985  0.8985  0.6912
  0.6912  0.6440  0.6440  0.6563  0.6563  0.5528  0.5528  0.4001  0.4001  0.4684
  0.3339  0.3339  0.3659  0.3659  0.3112  0.2266  0.2266  0.2112  0.2112  0.2059
  0.1350  0.0742  0.0742  0.0445  0.0445  0.0645  0.0175  0.0175  0.0458  0.0394
  0.0345  0.0295  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.45981252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49311072
  PAW double counting   =     19435.08141258   -19104.49299103
  entropy T*S    EENTRO =        -0.54624462
  eigenvalues    EBANDS =     -2265.29830840
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45435944 eV

  energy without entropy =     -189.90811483  energy(sigma->0) =     -190.27227791


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8260: real time      2.8276
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8969: real time      2.8988

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1934290E-02  (-0.9696926E-03)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.3084261 magnetization 

 Broyden mixing:
  rms(total) = 0.17785E+00    rms(broyden)= 0.17785E+00
  rms(prec ) = 0.23848E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6310
  4.9698  3.3286  3.3286  1.0362  1.0362  1.0525  1.0525  0.7633  0.7633  0.6882
  0.6882  0.6488  0.6488  0.6939  0.6939  0.5852  0.5189  0.5189  0.4051  0.4051
  0.4528  0.3496  0.3496  0.3724  0.3724  0.3110  0.2196  0.2196  0.2145  0.2145
  0.2063  0.1387  0.0745  0.0745  0.0447  0.0447  0.0621  0.0180  0.0180  0.0458
  0.0377  0.0377  0.0287  0.0330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.49483862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49231870
  PAW double counting   =     19434.24522260   -19103.61830866
  entropy T*S    EENTRO =        -0.54939431
  eigenvalues    EBANDS =     -2265.29976726
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45629373 eV

  energy without entropy =     -189.90689943  energy(sigma->0) =     -190.27316230


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4157: real time      2.4161
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.4892: real time      2.4899

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.9834406E-03  (-0.4568437E-03)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.3103780 magnetization 

 Broyden mixing:
  rms(total) = 0.15731E+00    rms(broyden)= 0.15731E+00
  rms(prec ) = 0.21186E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6419
  4.9754  2.9916  2.9916  1.4499  1.4499  0.9516  0.9516  0.6166  0.6166  0.6136
  0.6136  0.6629  0.6629  0.5085  0.5085  0.5810  0.5810  0.4947  0.4947  0.4602
  0.4602  0.3804  0.3115  0.2555  0.2042  0.2042  0.1349  0.0754  0.0664  0.0664
  0.0448  0.0448  0.0542  0.0427  0.0162  0.0189  0.0283  0.0283  0.0354  0.0285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.49630475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49288366
  PAW double counting   =     19433.22493677   -19102.58002148
  entropy T*S    EENTRO =        -0.55002834
  eigenvalues    EBANDS =     -2265.31524998
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45531029 eV

  energy without entropy =     -189.90528196  energy(sigma->0) =     -190.27196751


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6159: real time      2.6163
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.6881: real time      2.6888

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.1670497E-02  (-0.5749137E-03)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.2950974 magnetization 

 Broyden mixing:
  rms(total) = 0.21450E+00    rms(broyden)= 0.21449E+00
  rms(prec ) = 0.28971E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6574
  4.9597  3.0114  3.0114  1.7077  1.7077  1.0177  1.0177  0.6155  0.6155  0.6140
  0.6140  0.7601  0.6377  0.6377  0.5212  0.5212  0.5561  0.5561  0.4615  0.4615
  0.4523  0.4523  0.3784  0.2950  0.2748  0.2053  0.2053  0.1362  0.0758  0.0661
  0.0661  0.0499  0.0499  0.0438  0.0438  0.0264  0.0264  0.0165  0.0189  0.0349
  0.0286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.42685568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49105738
  PAW double counting   =     19432.16706871   -19101.47964801
  entropy T*S    EENTRO =        -0.55080378
  eigenvalues    EBANDS =     -2265.42627324
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45698079 eV

  energy without entropy =     -189.90617701  energy(sigma->0) =     -190.27337953


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4738: real time      2.4739
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.5449: real time      2.5453

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.3072628E-02  (-0.6023570E-03)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3108643 magnetization 

 Broyden mixing:
  rms(total) = 0.11324E+00    rms(broyden)= 0.11323E+00
  rms(prec ) = 0.15195E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6687
  4.9605  3.1338  3.1338  1.7515  1.7515  1.0837  1.0837  0.6365  0.6365  0.6372
  0.6372  0.7985  0.6290  0.6290  0.6099  0.5333  0.5333  0.5087  0.5087  0.4341
  0.4341  0.5243  0.4781  0.3655  0.2917  0.2917  0.1968  0.1968  0.1363  0.0766
  0.0664  0.0664  0.0501  0.0501  0.0433  0.0433  0.0151  0.0182  0.0244  0.0244
  0.0342  0.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.48449767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49293815
  PAW double counting   =     19431.93964700   -19101.26165615
  entropy T*S    EENTRO =        -0.54831270
  eigenvalues    EBANDS =     -2265.36050061
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45390816 eV

  energy without entropy =     -189.90559547  energy(sigma->0) =     -190.27113726


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.3429: real time      2.3431
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0024: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.4160: real time      2.4167

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.6205265E-03  (-0.2871145E-03)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3106458 magnetization 

 Broyden mixing:
  rms(total) = 0.73872E-01    rms(broyden)= 0.73868E-01
  rms(prec ) = 0.98660E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  4.9821  3.0899  3.0899  1.7079  1.7079  1.1049  1.1049  0.6262  0.6262  0.6023
  0.6023  0.7908  0.6427  0.6427  0.5890  0.5890  0.5723  0.5401  0.5401  0.4940
  0.4940  0.3977  0.3977  0.4249  0.3722  0.3145  0.2808  0.1955  0.1955  0.1298
  0.0792  0.0604  0.0604  0.0513  0.0513  0.0438  0.0438  0.0153  0.0188  0.0312
  0.0312  0.0287  0.0376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.48312441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49312132
  PAW double counting   =     19431.85026340   -19101.17596553
  entropy T*S    EENTRO =        -0.54834941
  eigenvalues    EBANDS =     -2265.35770683
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45328764 eV

  energy without entropy =     -189.90493823  energy(sigma->0) =     -190.27050450


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0231
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.8637: real time      1.8638
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9358: real time      1.9382

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1890493E-03  (-0.1714831E-03)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3184275 magnetization 

 Broyden mixing:
  rms(total) = 0.42263E-01    rms(broyden)= 0.42257E-01
  rms(prec ) = 0.56140E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6876
  4.9806  3.0896  3.0896  1.9270  1.9270  1.2483  1.1049  1.1049  0.9451  0.5985
  0.5985  0.6027  0.6027  0.6940  0.6940  0.6223  0.6223  0.4566  0.4566  0.5542
  0.5266  0.5266  0.4680  0.4680  0.3486  0.3486  0.3098  0.2530  0.1937  0.1937
  0.1363  0.0793  0.0654  0.0654  0.0599  0.0483  0.0425  0.0425  0.0160  0.0184
  0.0297  0.0297  0.0352  0.0288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.50497366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49358541
  PAW double counting   =     19431.71472567   -19101.04583695
  entropy T*S    EENTRO =        -0.54679669
  eigenvalues    EBANDS =     -2265.33227619
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45309859 eV

  energy without entropy =     -189.90630189  energy(sigma->0) =     -190.27083302


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7671: real time      1.7671
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0457: real time      0.0457
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.8403: real time      1.8407

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2117547E-03  (-0.1050374E-03)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3149902 magnetization 

 Broyden mixing:
  rms(total) = 0.58924E-01    rms(broyden)= 0.58923E-01
  rms(prec ) = 0.78977E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  4.9250  3.1221  3.1221  1.6853  1.1681  1.1681  0.7902  0.7902  0.5554  0.5554
  0.5893  0.5893  0.6877  0.6877  0.6263  0.6263  0.5622  0.4112  0.4112  0.3924
  0.3924  0.3766  0.2986  0.2986  0.2765  0.2049  0.1676  0.1676  0.0968  0.0846
  0.0447  0.0447  0.0552  0.0552  0.0250  0.0250  0.0221  0.0404  0.0404  0.0397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.50334517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49325226
  PAW double counting   =     19431.52293651   -19100.84715762
  entropy T*S    EENTRO =        -0.54791932
  eigenvalues    EBANDS =     -2265.33955081
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45331034 eV

  energy without entropy =     -189.90539103  energy(sigma->0) =     -190.27067057


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1962: real time      2.1966
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0459: real time      0.0459
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2699: real time      2.2706

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.6207411E-03  (-0.1523327E-03)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3058395 magnetization 

 Broyden mixing:
  rms(total) = 0.94333E-01    rms(broyden)= 0.94331E-01
  rms(prec ) = 0.12747E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  4.9488  3.2483  3.2483  1.6703  1.1609  1.1609  0.9459  0.9459  0.5600  0.5600
  0.6793  0.6793  0.5615  0.5615  0.6699  0.6094  0.6094  0.5307  0.4364  0.4364
  0.4166  0.4166  0.3307  0.2888  0.2888  0.2114  0.1633  0.1633  0.1303  0.1030
  0.0774  0.0433  0.0433  0.0579  0.0579  0.0214  0.0260  0.0260  0.0397  0.0397
  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.47578623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49222382
  PAW double counting   =     19431.19867157   -19100.50296124
  entropy T*S    EENTRO =        -0.55088602
  eigenvalues    EBANDS =     -2265.38366681
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45393108 eV

  energy without entropy =     -189.90304507  energy(sigma->0) =     -190.27030241


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0077: real time      2.0078
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0812: real time      2.0815

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.6503703E-03  (-0.1322029E-03)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3123428 magnetization 

 Broyden mixing:
  rms(total) = 0.54529E-01    rms(broyden)= 0.54526E-01
  rms(prec ) = 0.72957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  4.9359  3.4956  3.4956  1.7096  1.7096  0.9987  0.9987  0.9042  0.9042  0.5669
  0.5669  0.5501  0.5501  0.7209  0.6329  0.6329  0.5967  0.5967  0.5837  0.4408
  0.4408  0.4077  0.4077  0.3412  0.3412  0.2454  0.2172  0.1619  0.1619  0.1149
  0.0978  0.0717  0.0601  0.0601  0.0436  0.0436  0.0247  0.0247  0.0214  0.0389
  0.0389  0.0408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.49145032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49304506
  PAW double counting   =     19431.05451181   -19100.36551780
  entropy T*S    EENTRO =        -0.54876870
  eigenvalues    EBANDS =     -2265.36357458
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45328071 eV

  energy without entropy =     -189.90451201  energy(sigma->0) =     -190.27035781


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7577: real time      1.7606
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8294: real time      1.8326

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1415055E-03  (-0.8108313E-04)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3164912 magnetization 

 Broyden mixing:
  rms(total) = 0.31065E-01    rms(broyden)= 0.31061E-01
  rms(prec ) = 0.41002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7116
  4.9386  3.7205  3.7205  1.9551  1.9551  0.9921  0.9921  0.9182  0.9182  0.5885
  0.5885  0.5588  0.5588  0.6615  0.6615  0.6575  0.6575  0.6578  0.5678  0.5678
  0.4103  0.4103  0.4079  0.4079  0.3338  0.3338  0.2552  0.1734  0.1734  0.1767
  0.1136  0.1005  0.0413  0.0413  0.0210  0.0210  0.0263  0.0711  0.0382  0.0382
  0.0584  0.0584  0.0490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.51538985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49371993
  PAW double counting   =     19430.97837036   -19100.29710504
  entropy T*S    EENTRO =        -0.54788646
  eigenvalues    EBANDS =     -2265.33332197
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45313921 eV

  energy without entropy =     -189.90525275  energy(sigma->0) =     -190.27051039


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.7066: real time      1.7071
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7322: real time      1.7330

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.5516504E-05  (-0.5322146E-04)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3164912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5503.40441739
  -Hartree energ DENC   =    -11292.52296810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49409669
  PAW double counting   =     19430.84761110   -19100.16927944
  entropy T*S    EENTRO =        -0.54782119
  eigenvalues    EBANDS =     -2265.32324657
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45313369 eV

  energy without entropy =     -189.90531250  energy(sigma->0) =     -190.27052663


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8830       2 -81.8970       3 -81.8494       4 -81.8879       5 -81.9172
       6 -81.8558       7 -81.7944       8 -81.7689       9 -81.8249      10 -81.8047
      11 -81.8188      12 -81.8469      13 -88.6286      14 -88.6289      15 -89.6356
      16 -88.6014      17 -88.6905      18 -89.6005      19 -88.4899      20 -88.5309
      21 -89.4929      22 -88.5322      23 -88.6439      24 -89.5315      25 -89.1771
      26 -88.9214      27 -88.5937      28 -89.1461      29 -88.9038      30 -88.5946
 
 
 
 E-fermi :   2.5838     XC(G=0):  -6.8334     alpha+bet : -7.7536

 Fermi energy:         2.5838437452

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7142      2.00000
      2     -32.6920      2.00000
      3     -32.6524      2.00000
      4     -32.6476      2.00000
      5     -32.6363      2.00000
      6     -32.5984      2.00000
      7     -32.3951      2.00000
      8     -32.3813      2.00000
      9     -32.3697      2.00000
     10     -32.2536      2.00000
     11     -32.2285      2.00000
     12     -32.1735      2.00000
     13     -16.0485      2.00000
     14     -15.9811      2.00000
     15     -15.9644      2.00000
     16     -15.9259      2.00000
     17     -15.8132      2.00000
     18     -15.7547      2.00000
     19     -15.7414      2.00000
     20     -15.7311      2.00000
     21     -15.7176      2.00000
     22     -15.6994      2.00000
     23     -15.6579      2.00000
     24     -15.6249      2.00000
     25     -15.6036      2.00000
     26     -15.5827      2.00000
     27     -15.5591      2.00000
     28     -15.5379      2.00000
     29     -15.5282      2.00000
     30     -15.5051      2.00000
     31     -15.4600      2.00000
     32     -15.4525      2.00000
     33     -15.3669      2.00000
     34     -15.3583      2.00000
     35     -15.3395      2.00000
     36     -15.3107      2.00000
     37     -15.3049      2.00000
     38     -15.2828      2.00000
     39     -15.2648      2.00000
     40     -15.2470      2.00000
     41     -15.1834      2.00000
     42     -15.1574      2.00000
     43     -15.1398      2.00000
     44     -15.1104      2.00000
     45     -15.0345      2.00000
     46     -15.0044      2.00000
     47     -14.9959      2.00000
     48     -14.8291      2.00000
     49     -10.5604      2.00000
     50     -10.3688      2.00000
     51     -10.2746      2.00000
     52     -10.1992      2.00000
     53     -10.0052      2.00000
     54      -9.8571      2.00000
     55      -9.7436      2.00000
     56      -9.6824      2.00000
     57      -9.6206      2.00000
     58      -9.5357      2.00000
     59      -9.3748      2.00000
     60      -9.2703      2.00000
     61      -9.2049      2.00000
     62      -9.1478      2.00000
     63      -9.1011      2.00000
     64      -9.0749      2.00000
     65      -8.9218      2.00000
     66      -8.8607      2.00000
     67      -2.4485      2.00000
     68      -2.3168      2.00000
     69      -2.1720      2.00000
     70      -2.0557      2.00000
     71      -1.9720      2.00000
     72      -1.8611      2.00000
     73      -1.7093      2.00000
     74      -1.6425      2.00000
     75      -1.6264      2.00000
     76      -1.5652      2.00000
     77      -1.4907      2.00000
     78      -1.4150      2.00000
     79      -1.3225      2.00000
     80      -1.1665      2.00000
     81      -1.0897      2.00000
     82      -1.0807      2.00000
     83      -1.0547      2.00000
     84      -0.9549      2.00000
     85      -0.8898      2.00000
     86      -0.8314      2.00000
     87      -0.7530      2.00000
     88      -0.7164      2.00000
     89      -0.6413      2.00000
     90      -0.6099      2.00000
     91      -0.5717      2.00000
     92      -0.5308      2.00000
     93      -0.4650      2.00000
     94      -0.4403      2.00000
     95      -0.4086      2.00000
     96      -0.3416      2.00000
     97      -0.2068      2.00000
     98      -0.1917      2.00000
     99      -0.1864      2.00000
    100      -0.1233      2.00000
    101      -0.0860      2.00000
    102      -0.0632      2.00000
    103       0.0674      2.00000
    104       0.0802      2.00000
    105       0.1132      2.00000
    106       0.1742      2.00000
    107       0.2152      2.00000
    108       0.2485      2.00000
    109       0.2680      2.00000
    110       0.3061      2.00000
    111       0.3765      2.00000
    112       0.4288      2.00000
    113       0.4485      2.00000
    114       0.5105      2.00000
    115       0.5354      2.00000
    116       0.5473      2.00000
    117       0.7294      2.00000
    118       0.7504      2.00000
    119       1.1665      2.00000
    120       1.2729      2.00000
    121       2.3233      2.06924
    122       2.5475      1.30219
    123       2.5568      1.22652
    124       2.5816      1.01866
    125       2.5911      0.93837
    126       2.6334      0.59422
    127       2.6373      0.56475
    128       2.6448      0.50967
    129       2.6486      0.48280
    130       2.6560      0.43140
    131       2.6625      0.38821
    132       2.6734      0.32001
    133       2.6767      0.30017
    134       2.6811      0.27493
    135       2.6837      0.26070
    136       2.6891      0.23151
    137       2.6991      0.18203
    138       2.6999      0.17827
    139       2.7030      0.16380
    140       2.7090      0.13760
    141       2.7182      0.10084
    142       2.7226      0.08466
    143       2.7257      0.07378
    144       2.7298      0.06029
    145       2.7329      0.05063
    146       2.7394      0.03175
    147       2.7437      0.02032
    148       2.7458      0.01504
    149       2.7475      0.01084
    150       2.7550     -0.00596
    151       2.7596     -0.01511
    152       2.7669     -0.02792

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7143      2.00000
      2     -32.6892      2.00000
      3     -32.6537      2.00000
      4     -32.6483      2.00000
      5     -32.6373      2.00000
      6     -32.5984      2.00000
      7     -32.3952      2.00000
      8     -32.3808      2.00000
      9     -32.3693      2.00000
     10     -32.2500      2.00000
     11     -32.2297      2.00000
     12     -32.1772      2.00000
     13     -16.0364      2.00000
     14     -15.9805      2.00000
     15     -15.9654      2.00000
     16     -15.9355      2.00000
     17     -15.7844      2.00000
     18     -15.7462      2.00000
     19     -15.7312      2.00000
     20     -15.7201      2.00000
     21     -15.7101      2.00000
     22     -15.6635      2.00000
     23     -15.6272      2.00000
     24     -15.6152      2.00000
     25     -15.6015      2.00000
     26     -15.5724      2.00000
     27     -15.5670      2.00000
     28     -15.5617      2.00000
     29     -15.5197      2.00000
     30     -15.5079      2.00000
     31     -15.4575      2.00000
     32     -15.4305      2.00000
     33     -15.3855      2.00000
     34     -15.3592      2.00000
     35     -15.3293      2.00000
     36     -15.3191      2.00000
     37     -15.3106      2.00000
     38     -15.2899      2.00000
     39     -15.2580      2.00000
     40     -15.2513      2.00000
     41     -15.1878      2.00000
     42     -15.1704      2.00000
     43     -15.1432      2.00000
     44     -15.1218      2.00000
     45     -15.0587      2.00000
     46     -15.0383      2.00000
     47     -15.0058      2.00000
     48     -14.9013      2.00000
     49     -10.4971      2.00000
     50     -10.3626      2.00000
     51     -10.2528      2.00000
     52     -10.1969      2.00000
     53      -9.9792      2.00000
     54      -9.8757      2.00000
     55      -9.7003      2.00000
     56      -9.6472      2.00000
     57      -9.5928      2.00000
     58      -9.5201      2.00000
     59      -9.3580      2.00000
     60      -9.2964      2.00000
     61      -9.2227      2.00000
     62      -9.1763      2.00000
     63      -9.1414      2.00000
     64      -9.1003      2.00000
     65      -8.9565      2.00000
     66      -8.8864      2.00000
     67      -2.4426      2.00000
     68      -2.3697      2.00000
     69      -2.0964      2.00000
     70      -2.0579      2.00000
     71      -1.9845      2.00000
     72      -1.8199      2.00000
     73      -1.7577      2.00000
     74      -1.6819      2.00000
     75      -1.6340      2.00000
     76      -1.5971      2.00000
     77      -1.4663      2.00000
     78      -1.3814      2.00000
     79      -1.2850      2.00000
     80      -1.2332      2.00000
     81      -1.1571      2.00000
     82      -1.1154      2.00000
     83      -1.0702      2.00000
     84      -1.0069      2.00000
     85      -0.8748      2.00000
     86      -0.8360      2.00000
     87      -0.7350      2.00000
     88      -0.7205      2.00000
     89      -0.6708      2.00000
     90      -0.6480      2.00000
     91      -0.5938      2.00000
     92      -0.5222      2.00000
     93      -0.4889      2.00000
     94      -0.4424      2.00000
     95      -0.3589      2.00000
     96      -0.2882      2.00000
     97      -0.2428      2.00000
     98      -0.1856      2.00000
     99      -0.1632      2.00000
    100      -0.1129      2.00000
    101      -0.0420      2.00000
    102      -0.0149      2.00000
    103       0.0249      2.00000
    104       0.0681      2.00000
    105       0.1123      2.00000
    106       0.1468      2.00000
    107       0.1840      2.00000
    108       0.2273      2.00000
    109       0.2760      2.00000
    110       0.3427      2.00000
    111       0.3673      2.00000
    112       0.4387      2.00000
    113       0.4737      2.00000
    114       0.5192      2.00000
    115       0.5918      2.00000
    116       0.6256      2.00000
    117       0.7340      2.00000
    118       0.8027      2.00000
    119       1.1247      2.00000
    120       1.2343      2.00000
    121       2.4122      2.00700
    122       2.5314      1.42758
    123       2.5443      1.32717
    124       2.5919      0.93204
    125       2.6032      0.83683
    126       2.6250      0.66007
    127       2.6371      0.56668
    128       2.6421      0.52965
    129       2.6482      0.48526
    130       2.6576      0.42067
    131       2.6654      0.36961
    132       2.6730      0.32246
    133       2.6769      0.29937
    134       2.6818      0.27107
    135       2.6878      0.23824
    136       2.6938      0.20761
    137       2.6960      0.19664
    138       2.7013      0.17147
    139       2.7046      0.15651
    140       2.7090      0.13750
    141       2.7138      0.11764
    142       2.7170      0.10542
    143       2.7198      0.09463
    144       2.7284      0.06501
    145       2.7305      0.05806
    146       2.7376      0.03681
    147       2.7390      0.03274
    148       2.7429      0.02239
    149       2.7462      0.01396
    150       2.7488      0.00780
    151       2.7548     -0.00560
    152       2.7645     -0.02389

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7142      2.00000
      2     -32.6860      2.00000
      3     -32.6556      2.00000
      4     -32.6487      2.00000
      5     -32.6380      2.00000
      6     -32.5983      2.00000
      7     -32.3952      2.00000
      8     -32.3803      2.00000
      9     -32.3689      2.00000
     10     -32.2459      2.00000
     11     -32.2307      2.00000
     12     -32.1814      2.00000
     13     -16.0192      2.00000
     14     -15.9965      2.00000
     15     -15.9588      2.00000
     16     -15.9387      2.00000
     17     -15.7528      2.00000
     18     -15.7482      2.00000
     19     -15.7290      2.00000
     20     -15.7138      2.00000
     21     -15.6618      2.00000
     22     -15.6384      2.00000
     23     -15.6314      2.00000
     24     -15.6183      2.00000
     25     -15.5998      2.00000
     26     -15.5760      2.00000
     27     -15.5593      2.00000
     28     -15.5168      2.00000
     29     -15.5117      2.00000
     30     -15.4930      2.00000
     31     -15.4655      2.00000
     32     -15.4376      2.00000
     33     -15.3796      2.00000
     34     -15.3578      2.00000
     35     -15.3392      2.00000
     36     -15.3199      2.00000
     37     -15.3053      2.00000
     38     -15.2967      2.00000
     39     -15.2603      2.00000
     40     -15.2438      2.00000
     41     -15.2107      2.00000
     42     -15.1818      2.00000
     43     -15.1492      2.00000
     44     -15.1314      2.00000
     45     -15.1202      2.00000
     46     -15.0760      2.00000
     47     -15.0023      2.00000
     48     -14.9677      2.00000
     49     -10.4112      2.00000
     50     -10.3752      2.00000
     51     -10.2239      2.00000
     52     -10.2041      2.00000
     53      -9.9428      2.00000
     54      -9.9050      2.00000
     55      -9.6614      2.00000
     56      -9.6356      2.00000
     57      -9.4866      2.00000
     58      -9.4750      2.00000
     59      -9.3855      2.00000
     60      -9.3364      2.00000
     61      -9.2627      2.00000
     62      -9.1964      2.00000
     63      -9.1764      2.00000
     64      -9.1522      2.00000
     65      -8.9873      2.00000
     66      -8.9041      2.00000
     67      -2.4440      2.00000
     68      -2.3812      2.00000
     69      -2.0503      2.00000
     70      -2.0199      2.00000
     71      -1.9565      2.00000
     72      -1.9281      2.00000
     73      -1.7964      2.00000
     74      -1.7457      2.00000
     75      -1.5573      2.00000
     76      -1.5402      2.00000
     77      -1.4750      2.00000
     78      -1.4479      2.00000
     79      -1.3350      2.00000
     80      -1.3178      2.00000
     81      -1.1351      2.00000
     82      -1.1134      2.00000
     83      -1.0088      2.00000
     84      -0.9989      2.00000
     85      -0.9330      2.00000
     86      -0.8780      2.00000
     87      -0.7829      2.00000
     88      -0.7498      2.00000
     89      -0.6617      2.00000
     90      -0.6311      2.00000
     91      -0.5533      2.00000
     92      -0.5165      2.00000
     93      -0.4694      2.00000
     94      -0.4482      2.00000
     95      -0.3656      2.00000
     96      -0.2956      2.00000
     97      -0.2273      2.00000
     98      -0.2102      2.00000
     99      -0.1047      2.00000
    100      -0.0737      2.00000
    101      -0.0650      2.00000
    102      -0.0020      2.00000
    103       0.0069      2.00000
    104       0.0431      2.00000
    105       0.0876      2.00000
    106       0.1400      2.00000
    107       0.2085      2.00000
    108       0.2455      2.00000
    109       0.2993      2.00000
    110       0.3242      2.00000
    111       0.3538      2.00000
    112       0.4220      2.00000
    113       0.4910      2.00000
    114       0.5346      2.00000
    115       0.6457      2.00000
    116       0.6823      2.00000
    117       0.7833      2.00000
    118       0.8167      2.00000
    119       1.1183      2.00000
    120       1.1789      2.00000
    121       2.4953      1.67378
    122       2.5027      1.62801
    123       2.5749      1.07555
    124       2.5783      1.04655
    125       2.6129      0.75696
    126       2.6230      0.67583
    127       2.6316      0.60872
    128       2.6344      0.58721
    129       2.6511      0.46487
    130       2.6531      0.45124
    131       2.6627      0.38640
    132       2.6648      0.37324
    133       2.6751      0.30959
    134       2.6816      0.27245
    135       2.6873      0.24121
    136       2.6878      0.23847
    137       2.7007      0.17435
    138       2.7016      0.17016
    139       2.7085      0.13957
    140       2.7149      0.11347
    141       2.7154      0.11143
    142       2.7167      0.10663
    143       2.7207      0.09132
    144       2.7251      0.07589
    145       2.7271      0.06901
    146       2.7304      0.05845
    147       2.7336      0.04860
    148       2.7338      0.04778
    149       2.7439      0.01987
    150       2.7469      0.01238
    151       2.7546     -0.00507
    152       2.7594     -0.01478

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7142      2.00000
      2     -32.6919      2.00000
      3     -32.6524      2.00000
      4     -32.6477      2.00000
      5     -32.6363      2.00000
      6     -32.5984      2.00000
      7     -32.3950      2.00000
      8     -32.3813      2.00000
      9     -32.3696      2.00000
     10     -32.2536      2.00000
     11     -32.2285      2.00000
     12     -32.1734      2.00000
     13     -16.0486      2.00000
     14     -15.9804      2.00000
     15     -15.9635      2.00000
     16     -15.9263      2.00000
     17     -15.7983      2.00000
     18     -15.7616      2.00000
     19     -15.7542      2.00000
     20     -15.7371      2.00000
     21     -15.7186      2.00000
     22     -15.6922      2.00000
     23     -15.6728      2.00000
     24     -15.6212      2.00000
     25     -15.5958      2.00000
     26     -15.5634      2.00000
     27     -15.5543      2.00000
     28     -15.5371      2.00000
     29     -15.5162      2.00000
     30     -15.5071      2.00000
     31     -15.4949      2.00000
     32     -15.4606      2.00000
     33     -15.3884      2.00000
     34     -15.3406      2.00000
     35     -15.3203      2.00000
     36     -15.3116      2.00000
     37     -15.3081      2.00000
     38     -15.2803      2.00000
     39     -15.2590      2.00000
     40     -15.2488      2.00000
     41     -15.1808      2.00000
     42     -15.1563      2.00000
     43     -15.1314      2.00000
     44     -15.1171      2.00000
     45     -15.0297      2.00000
     46     -15.0141      2.00000
     47     -14.9992      2.00000
     48     -14.8291      2.00000
     49     -10.5337      2.00000
     50     -10.4003      2.00000
     51     -10.2861      2.00000
     52     -10.1928      2.00000
     53      -9.9973      2.00000
     54      -9.8611      2.00000
     55      -9.7436      2.00000
     56      -9.7085      2.00000
     57      -9.5756      2.00000
     58      -9.5366      2.00000
     59      -9.3764      2.00000
     60      -9.2664      2.00000
     61      -9.2050      2.00000
     62      -9.1580      2.00000
     63      -9.1361      2.00000
     64      -9.0391      2.00000
     65      -8.9215      2.00000
     66      -8.8660      2.00000
     67      -2.4544      2.00000
     68      -2.3060      2.00000
     69      -2.1690      2.00000
     70      -2.0571      2.00000
     71      -1.9446      2.00000
     72      -1.8573      2.00000
     73      -1.7343      2.00000
     74      -1.6936      2.00000
     75      -1.6339      2.00000
     76      -1.5229      2.00000
     77      -1.3968      2.00000
     78      -1.3588      2.00000
     79      -1.3443      2.00000
     80      -1.3131      2.00000
     81      -1.1480      2.00000
     82      -1.0955      2.00000
     83      -0.9868      2.00000
     84      -0.9789      2.00000
     85      -0.9353      2.00000
     86      -0.8243      2.00000
     87      -0.7823      2.00000
     88      -0.7315      2.00000
     89      -0.6562      2.00000
     90      -0.6054      2.00000
     91      -0.5662      2.00000
     92      -0.4958      2.00000
     93      -0.4347      2.00000
     94      -0.3928      2.00000
     95      -0.3484      2.00000
     96      -0.2675      2.00000
     97      -0.2622      2.00000
     98      -0.2038      2.00000
     99      -0.1379      2.00000
    100      -0.1303      2.00000
    101      -0.0566      2.00000
    102       0.0217      2.00000
    103       0.0429      2.00000
    104       0.0497      2.00000
    105       0.0897      2.00000
    106       0.1195      2.00000
    107       0.1776      2.00000
    108       0.2066      2.00000
    109       0.2563      2.00000
    110       0.2904      2.00000
    111       0.3942      2.00000
    112       0.4258      2.00000
    113       0.4650      2.00000
    114       0.4684      2.00000
    115       0.5316      2.00000
    116       0.6078      2.00000
    117       0.7313      2.00000
    118       0.7537      2.00000
    119       1.1749      2.00000
    120       1.2477      2.00000
    121       2.3242      2.06942
    122       2.5441      1.32895
    123       2.5530      1.25754
    124       2.5865      0.97766
    125       2.5984      0.87727
    126       2.6367      0.56982
    127       2.6397      0.54737
    128       2.6430      0.52284
    129       2.6525      0.45536
    130       2.6589      0.41175
    131       2.6618      0.39287
    132       2.6721      0.32771
    133       2.6727      0.32389
    134       2.6807      0.27743
    135       2.6827      0.26615
    136       2.6892      0.23106
    137       2.6965      0.19446
    138       2.7001      0.17720
    139       2.7065      0.14830
    140       2.7116      0.12658
    141       2.7179      0.10176
    142       2.7231      0.08280
    143       2.7261      0.07266
    144       2.7311      0.05620
    145       2.7336      0.04851
    146       2.7383      0.03487
    147       2.7393      0.03191
    148       2.7452      0.01657
    149       2.7516      0.00146
    150       2.7563     -0.00864
    151       2.7637     -0.02257
    152       2.7658     -0.02603

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7143      2.00000
      2     -32.6892      2.00000
      3     -32.6536      2.00000
      4     -32.6482      2.00000
      5     -32.6373      2.00000
      6     -32.5983      2.00000
      7     -32.3951      2.00000
      8     -32.3808      2.00000
      9     -32.3693      2.00000
     10     -32.2500      2.00000
     11     -32.2296      2.00000
     12     -32.1772      2.00000
     13     -16.0364      2.00000
     14     -15.9800      2.00000
     15     -15.9647      2.00000
     16     -15.9356      2.00000
     17     -15.7751      2.00000
     18     -15.7502      2.00000
     19     -15.7415      2.00000
     20     -15.7126      2.00000
     21     -15.6986      2.00000
     22     -15.6826      2.00000
     23     -15.6477      2.00000
     24     -15.6145      2.00000
     25     -15.5859      2.00000
     26     -15.5795      2.00000
     27     -15.5626      2.00000
     28     -15.5469      2.00000
     29     -15.5105      2.00000
     30     -15.5071      2.00000
     31     -15.4745      2.00000
     32     -15.4407      2.00000
     33     -15.3799      2.00000
     34     -15.3638      2.00000
     35     -15.3305      2.00000
     36     -15.3146      2.00000
     37     -15.3029      2.00000
     38     -15.2860      2.00000
     39     -15.2593      2.00000
     40     -15.2482      2.00000
     41     -15.1903      2.00000
     42     -15.1678      2.00000
     43     -15.1330      2.00000
     44     -15.1254      2.00000
     45     -15.0643      2.00000
     46     -15.0447      2.00000
     47     -15.0051      2.00000
     48     -14.9012      2.00000
     49     -10.4798      2.00000
     50     -10.3791      2.00000
     51     -10.2598      2.00000
     52     -10.1941      2.00000
     53      -9.9781      2.00000
     54      -9.8807      2.00000
     55      -9.6963      2.00000
     56      -9.6697      2.00000
     57      -9.5564      2.00000
     58      -9.5237      2.00000
     59      -9.3510      2.00000
     60      -9.2901      2.00000
     61      -9.2280      2.00000
     62      -9.2109      2.00000
     63      -9.1360      2.00000
     64      -9.0815      2.00000
     65      -8.9584      2.00000
     66      -8.8892      2.00000
     67      -2.4509      2.00000
     68      -2.3637      2.00000
     69      -2.0809      2.00000
     70      -2.0574      2.00000
     71      -1.9650      2.00000
     72      -1.8173      2.00000
     73      -1.7830      2.00000
     74      -1.7369      2.00000
     75      -1.6446      2.00000
     76      -1.5210      2.00000
     77      -1.4391      2.00000
     78      -1.3842      2.00000
     79      -1.3012      2.00000
     80      -1.2690      2.00000
     81      -1.1871      2.00000
     82      -1.1379      2.00000
     83      -1.0515      2.00000
     84      -0.9626      2.00000
     85      -0.8846      2.00000
     86      -0.8603      2.00000
     87      -0.7741      2.00000
     88      -0.7021      2.00000
     89      -0.6755      2.00000
     90      -0.6216      2.00000
     91      -0.5958      2.00000
     92      -0.5566      2.00000
     93      -0.4504      2.00000
     94      -0.4089      2.00000
     95      -0.3440      2.00000
     96      -0.2551      2.00000
     97      -0.2305      2.00000
     98      -0.2035      2.00000
     99      -0.1620      2.00000
    100      -0.1344      2.00000
    101      -0.0745      2.00000
    102      -0.0223      2.00000
    103       0.0247      2.00000
    104       0.0745      2.00000
    105       0.1282      2.00000
    106       0.1584      2.00000
    107       0.2215      2.00000
    108       0.2592      2.00000
    109       0.2825      2.00000
    110       0.3162      2.00000
    111       0.3704      2.00000
    112       0.3963      2.00000
    113       0.4383      2.00000
    114       0.4902      2.00000
    115       0.6047      2.00000
    116       0.6297      2.00000
    117       0.7183      2.00000
    118       0.8075      2.00000
    119       1.1502      2.00000
    120       1.2311      2.00000
    121       2.4125      2.00639
    122       2.5338      1.40938
    123       2.5434      1.33469
    124       2.5926      0.92583
    125       2.6046      0.82504
    126       2.6261      0.65075
    127       2.6396      0.54782
    128       2.6430      0.52316
    129       2.6467      0.49594
    130       2.6637      0.38049
    131       2.6653      0.36995
    132       2.6719      0.32873
    133       2.6737      0.31817
    134       2.6829      0.26489
    135       2.6871      0.24225
    136       2.6916      0.21870
    137       2.6962      0.19593
    138       2.7024      0.16643
    139       2.7072      0.14529
    140       2.7109      0.12973
    141       2.7124      0.12362
    142       2.7189      0.09805
    143       2.7248      0.07699
    144       2.7275      0.06791
    145       2.7335      0.04876
    146       2.7347      0.04509
    147       2.7366      0.03965
    148       2.7400      0.03001
    149       2.7448      0.01739
    150       2.7459      0.01485
    151       2.7538     -0.00341
    152       2.7645     -0.02393

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7142      2.00000
      2     -32.6859      2.00000
      3     -32.6556      2.00000
      4     -32.6487      2.00000
      5     -32.6380      2.00000
      6     -32.5983      2.00000
      7     -32.3951      2.00000
      8     -32.3803      2.00000
      9     -32.3689      2.00000
     10     -32.2459      2.00000
     11     -32.2307      2.00000
     12     -32.1814      2.00000
     13     -16.0191      2.00000
     14     -15.9960      2.00000
     15     -15.9589      2.00000
     16     -15.9381      2.00000
     17     -15.7537      2.00000
     18     -15.7476      2.00000
     19     -15.7194      2.00000
     20     -15.7120      2.00000
     21     -15.6602      2.00000
     22     -15.6503      2.00000
     23     -15.6417      2.00000
     24     -15.6163      2.00000
     25     -15.6003      2.00000
     26     -15.5778      2.00000
     27     -15.5712      2.00000
     28     -15.5156      2.00000
     29     -15.4948      2.00000
     30     -15.4876      2.00000
     31     -15.4757      2.00000
     32     -15.4398      2.00000
     33     -15.3688      2.00000
     34     -15.3501      2.00000
     35     -15.3375      2.00000
     36     -15.3216      2.00000
     37     -15.3116      2.00000
     38     -15.2912      2.00000
     39     -15.2601      2.00000
     40     -15.2457      2.00000
     41     -15.2165      2.00000
     42     -15.1791      2.00000
     43     -15.1461      2.00000
     44     -15.1302      2.00000
     45     -15.1249      2.00000
     46     -15.0781      2.00000
     47     -15.0025      2.00000
     48     -14.9682      2.00000
     49     -10.4101      2.00000
     50     -10.3737      2.00000
     51     -10.2241      2.00000
     52     -10.2048      2.00000
     53      -9.9464      2.00000
     54      -9.9076      2.00000
     55      -9.6622      2.00000
     56      -9.6386      2.00000
     57      -9.4745      2.00000
     58      -9.4691      2.00000
     59      -9.3803      2.00000
     60      -9.3268      2.00000
     61      -9.2874      2.00000
     62      -9.2327      2.00000
     63      -9.1558      2.00000
     64      -9.1303      2.00000
     65      -8.9908      2.00000
     66      -8.9066      2.00000
     67      -2.4484      2.00000
     68      -2.3844      2.00000
     69      -2.0656      2.00000
     70      -2.0321      2.00000
     71      -1.9286      2.00000
     72      -1.9155      2.00000
     73      -1.7880      2.00000
     74      -1.7400      2.00000
     75      -1.5731      2.00000
     76      -1.5527      2.00000
     77      -1.4318      2.00000
     78      -1.4159      2.00000
     79      -1.3580      2.00000
     80      -1.3383      2.00000
     81      -1.1801      2.00000
     82      -1.1251      2.00000
     83      -0.9667      2.00000
     84      -0.9467      2.00000
     85      -0.9102      2.00000
     86      -0.8663      2.00000
     87      -0.8526      2.00000
     88      -0.8343      2.00000
     89      -0.6697      2.00000
     90      -0.6462      2.00000
     91      -0.5230      2.00000
     92      -0.4999      2.00000
     93      -0.4466      2.00000
     94      -0.4239      2.00000
     95      -0.3502      2.00000
     96      -0.3179      2.00000
     97      -0.2369      2.00000
     98      -0.2040      2.00000
     99      -0.1338      2.00000
    100      -0.0988      2.00000
    101      -0.0757      2.00000
    102      -0.0241      2.00000
    103       0.0691      2.00000
    104       0.0912      2.00000
    105       0.1156      2.00000
    106       0.1592      2.00000
    107       0.2014      2.00000
    108       0.2216      2.00000
    109       0.3033      2.00000
    110       0.3420      2.00000
    111       0.3518      2.00000
    112       0.4332      2.00000
    113       0.4358      2.00000
    114       0.4889      2.00000
    115       0.6547      2.00000
    116       0.6904      2.00000
    117       0.7850      2.00000
    118       0.8151      2.00000
    119       1.1218      2.00000
    120       1.1857      2.00000
    121       2.4988      1.65283
    122       2.5077      1.59559
    123       2.5724      1.09634
    124       2.5748      1.07632
    125       2.6106      0.77596
    126       2.6238      0.66951
    127       2.6345      0.58651
    128       2.6382      0.55836
    129       2.6498      0.47410
    130       2.6539      0.44576
    131       2.6601      0.40370
    132       2.6663      0.36382
    133       2.6746      0.31271
    134       2.6819      0.27054
    135       2.6853      0.25164
    136       2.6905      0.22414
    137       2.7011      0.17263
    138       2.7053      0.15349
    139       2.7089      0.13773
    140       2.7111      0.12869
    141       2.7159      0.10939
    142       2.7177      0.10251
    143       2.7217      0.08784
    144       2.7268      0.07014
    145       2.7294      0.06176
    146       2.7305      0.05823
    147       2.7377      0.03655
    148       2.7401      0.02976
    149       2.7405      0.02859
    150       2.7429      0.02239
    151       2.7542     -0.00430
    152       2.7599     -0.01564


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.377 -18.251   0.055  -0.115   0.046  -0.034   0.068  -0.028
-18.251   9.384  -0.027   0.055  -0.022   0.021  -0.043   0.017
  0.055  -0.027  13.404   0.001   0.002  -6.390  -0.001  -0.001
 -0.115   0.055   0.001  13.396   0.000  -0.001  -6.372  -0.002
  0.046  -0.022   0.002   0.000  13.393  -0.001  -0.002  -6.376
 -0.034   0.021  -6.390  -0.001  -0.001  14.263   0.002   0.003
  0.068  -0.043  -0.001  -6.372  -0.002   0.002  14.246   0.001
 -0.028   0.017  -0.001  -0.002  -6.376   0.003   0.001  14.247
  0.003  -0.000   0.017  -0.001   0.016  -0.008   0.000  -0.008
  0.001  -0.000  -0.035   0.017  -0.001   0.015  -0.009   0.000
 -0.000   0.000  -0.010  -0.044  -0.010   0.005   0.018   0.004
 -0.000  -0.000  -0.001   0.014  -0.036   0.000  -0.007   0.015
 -0.004   0.001  -0.018  -0.001   0.014   0.009   0.000  -0.006
 -0.005   0.000  -0.032   0.002  -0.032   0.016  -0.001   0.018
 -0.002   0.000   0.066  -0.033   0.002  -0.033   0.018  -0.001
  0.003  -0.001   0.020   0.083   0.018  -0.011  -0.040  -0.008
 -0.000   0.000   0.002  -0.027   0.069  -0.001   0.014  -0.033
  0.009  -0.002   0.035   0.001  -0.026  -0.019  -0.000   0.013
  0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001  -0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.001   0.000  -0.009  -0.002   0.001   0.001   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.001   0.003  -0.001   0.000
 -0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001  -0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.004   0.001  -0.001
  0.002  -0.000   0.000  -0.009  -0.002   0.001   0.001   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.001   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.033   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.009   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.033   0.577   0.013  -0.136   0.040  -0.003   0.024  -0.007  -0.021  -0.047  -0.073   0.039  -0.044  -0.004  -0.010  -0.011
  0.003   0.013   2.022  -0.003  -0.008  -0.007   0.002   0.005   0.016  -0.077   0.012  -0.033   0.016  -0.001  -0.006   0.003
 -0.008  -0.136  -0.003   2.005   0.002   0.002   0.004  -0.002  -0.031   0.013  -0.083  -0.001   0.000  -0.004  -0.001  -0.006
  0.004   0.040  -0.008   0.002   2.020   0.005  -0.002  -0.005   0.009  -0.031  -0.035  -0.074   0.037  -0.001  -0.004  -0.002
 -0.000  -0.003  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.006   0.020  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.004  -0.002  -0.001   0.004   0.001   0.012  -0.007   0.019   0.002  -0.000   0.002  -0.001   0.003
  0.002  -0.007   0.005  -0.002  -0.005  -0.001   0.001   0.006  -0.004   0.012   0.012   0.018  -0.010  -0.001   0.002   0.002
  0.009  -0.021   0.016  -0.031   0.009  -0.006   0.012  -0.004   0.349  -0.045   0.115   0.020   0.011   0.051  -0.008   0.019
  0.004  -0.047  -0.077   0.013  -0.031   0.020  -0.007   0.012  -0.045   0.344  -0.044   0.108   0.049  -0.008   0.051  -0.006
  0.012  -0.073   0.012  -0.083  -0.035  -0.005   0.019   0.012   0.115  -0.044   0.324   0.026   0.034   0.020  -0.006   0.045
 -0.005   0.039  -0.033  -0.001  -0.074   0.012   0.002   0.018   0.020   0.108   0.026   0.307   0.060   0.001   0.018   0.004
  0.001  -0.044   0.016   0.000   0.037  -0.004  -0.000  -0.010   0.011   0.049   0.034   0.060   0.475   0.003   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.051  -0.008   0.020   0.001   0.003   0.008  -0.001   0.003
  0.001  -0.010  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.008   0.051  -0.006   0.018   0.010  -0.001   0.008  -0.001
  0.001  -0.011   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.045   0.004   0.005   0.003  -0.001   0.007
 -0.000   0.006  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.018   0.004   0.044   0.010  -0.000   0.003   0.001
 -0.002  -0.007   0.004   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.000   0.002   0.001
 -0.014   0.073  -0.024   0.026  -0.080   0.017  -0.013   0.012  -0.104   0.044  -0.154  -0.108  -0.270  -0.016   0.005  -0.022
  0.032  -0.403  -0.007  -0.020  -0.005   0.019  -0.030  -0.001  -0.300   0.129  -0.145   0.027   0.066  -0.047   0.024  -0.022
 -0.006   0.202  -0.148  -0.029   0.078   0.022   0.016  -0.039   0.046  -0.369   0.049  -0.235  -0.249   0.008  -0.062   0.008
  0.002   0.085   0.027  -0.147  -0.020  -0.010   0.017  -0.000   0.151  -0.041  -0.106  -0.057  -0.045   0.023  -0.009  -0.016
  0.022  -0.209   0.082   0.056  -0.127  -0.040  -0.010   0.014  -0.042  -0.246   0.008  -0.366  -0.271  -0.005  -0.039   0.001
  0.002   0.046   0.059   0.002   0.074  -0.027   0.005  -0.025   0.060  -0.249  -0.008  -0.193  -0.223   0.009  -0.042  -0.000
 -0.019  -0.001   0.136   0.036   0.001  -0.031  -0.019   0.001  -0.172   0.188  -0.149   0.044   0.450  -0.029   0.032  -0.020
  0.014  -0.055   0.042  -0.029   0.092  -0.024   0.014  -0.015   0.158  -0.029   0.158   0.125   0.286   0.020  -0.003   0.024
 -0.036   0.437   0.010   0.011  -0.001  -0.021   0.035   0.003   0.322  -0.158   0.174  -0.032  -0.065   0.053  -0.028   0.025
  0.007  -0.212   0.176   0.038  -0.094  -0.030  -0.019   0.044  -0.019   0.440  -0.082   0.273   0.255  -0.007   0.072  -0.011
 -0.002  -0.073  -0.028   0.163   0.025   0.010  -0.021  -0.001  -0.176   0.050   0.131   0.056   0.038  -0.026   0.010   0.020
 -0.024   0.240  -0.095  -0.060   0.144   0.045   0.010  -0.018   0.069   0.274  -0.046   0.421   0.305   0.007   0.044  -0.004
 -0.003  -0.043  -0.067   0.002  -0.087   0.030  -0.007   0.029  -0.050   0.296  -0.005   0.230   0.229  -0.009   0.048  -0.001
  0.019   0.001  -0.153  -0.042  -0.004   0.036   0.021   0.001   0.221  -0.207   0.151  -0.032  -0.547   0.035  -0.036   0.022


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0448: real time      0.0448
    FORLOC:  cpu time      0.0024: real time      0.0025
    FORNL :  cpu time      0.7626: real time      0.7667
    STRESS:  cpu time      1.0905: real time      1.0928
    FORCOR:  cpu time      0.0210: real time      0.0210
    FORHAR:  cpu time      0.0064: real time      0.0064
    MIXING:  cpu time      0.0022: real time      0.0022
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4168.84671  3813.56560-13485.86182    -6.83851   -25.01266   250.39337
  Hartree  9091.54725  8666.58831 -6466.42286    -1.30345   -17.08868   106.06597
  E(xc)   -1030.17783 -1029.92394 -1033.58781    -0.11017    -0.06665     0.86827
  Local  -18210.24633-17425.70942 15020.18143     8.92239    41.86411  -355.77221
  n-local  2080.83265  2082.39898  2094.09193     0.39981     0.37712    -5.59192
  augment  -540.85198  -539.47678  -536.68094     0.31271     0.15332    -0.25258
  Kinetic  3916.87173  3901.07314  3886.08007    -1.16179     0.09146     9.34761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.46715   -17.77345    -8.48935     0.22100     0.31802     5.05851
  in kB     -12.09005   -22.69763   -10.84134     0.28222     0.40612     6.45998
  external pressure =      -15.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.617E+02 -.109E+03 0.608E+03   0.594E+02 0.107E+03 -.602E+03   0.202E+01 0.295E+01 -.515E+01   -.256E-01 -.167E+00 0.909E-01
   -.969E+02 -.222E+03 -.581E+03   0.937E+02 0.220E+03 0.576E+03   0.325E+01 0.139E+01 0.512E+01   -.313E-01 -.149E+00 -.126E+00
   0.986E+02 -.145E+03 -.375E+02   -.964E+02 0.145E+03 0.336E+02   -.225E+01 -.558E+00 0.353E+01   0.416E-01 0.168E-01 0.796E-02
   -.586E+02 0.947E+02 0.594E+03   0.559E+02 -.925E+02 -.588E+03   0.232E+01 -.261E+01 -.474E+01   0.265E-01 -.382E-01 -.188E+00
   -.894E+02 0.191E+03 -.590E+03   0.858E+02 -.190E+03 0.584E+03   0.363E+01 -.293E+00 0.540E+01   -.185E-01 0.856E-02 -.115E+00
   0.986E+02 0.137E+03 -.372E+02   -.960E+02 -.138E+03 0.339E+02   -.269E+01 0.126E+01 0.322E+01   -.641E-01 0.153E+00 -.222E+00
   0.163E+02 -.133E+02 0.649E+03   -.154E+02 0.119E+02 -.644E+03   -.961E+00 0.656E+00 -.503E+01   -.227E-01 0.265E+00 0.642E-01
   -.716E+01 0.736E+02 -.487E+03   0.646E+01 -.715E+02 0.485E+03   0.931E+00 -.262E+01 0.241E+01   0.386E-02 0.308E+00 -.117E+00
   0.201E+02 0.234E+02 -.472E+02   -.204E+02 -.220E+02 0.443E+02   0.343E+00 -.145E+01 0.343E+01   0.299E-01 -.363E+00 -.130E+00
   0.246E+02 0.469E+02 0.635E+03   -.235E+02 -.457E+02 -.630E+03   -.123E+01 -.111E+01 -.448E+01   0.150E-01 0.212E+00 0.239E-01
   0.866E+01 -.381E+02 -.498E+03   -.845E+01 0.353E+02 0.495E+03   -.396E+00 0.208E+01 0.340E+01   -.596E-01 0.445E+00 -.679E-01
   0.106E+02 -.440E+02 -.764E+02   -.110E+02 0.436E+02 0.743E+02   0.528E+00 0.903E+00 0.216E+01   -.548E-01 -.273E+00 -.156E+00
   0.786E+01 -.535E+02 0.362E+03   -.681E+01 0.543E+02 -.361E+03   -.710E+00 -.118E+01 -.154E+01   -.886E-02 -.123E+00 -.763E-02
   0.185E+02 -.795E+02 -.340E+03   -.189E+02 0.790E+02 0.339E+03   0.532E+00 0.345E+00 0.254E+00   0.577E-02 -.202E+00 -.349E-01
   0.169E+02 0.594E+01 0.325E+02   -.170E+02 -.629E+01 -.323E+02   -.241E+00 -.420E-01 -.261E+00   0.828E-01 0.252E+00 0.410E-01
   0.256E+02 0.425E+02 0.356E+03   -.240E+02 -.434E+02 -.355E+03   -.164E+01 0.147E+01 -.140E+01   0.198E-01 -.619E-01 -.371E-01
   0.457E+01 0.701E+02 -.340E+03   -.515E+01 -.693E+02 0.340E+03   0.809E+00 0.114E+00 0.720E+00   -.560E-01 -.369E+00 -.729E-01
   0.561E+01 0.137E+02 0.231E+02   -.552E+01 -.137E+02 -.225E+02   0.651E-01 -.330E+00 -.722E+00   -.925E-01 0.138E+00 -.487E-02
   0.527E+02 0.433E+02 0.335E+03   -.536E+02 -.428E+02 -.335E+03   0.142E+01 0.111E+00 0.628E+00   0.517E-02 0.645E-02 -.290E-01
   0.989E+02 0.107E+03 -.348E+03   -.987E+02 -.108E+03 0.349E+03   0.635E+00 0.187E+00 -.132E+01   -.200E+00 0.198E+00 0.222E-01
   -.358E+02 0.448E+02 0.164E+02   0.364E+02 -.457E+02 -.160E+02   -.716E+00 0.869E+00 -.332E+00   -.573E-01 0.144E+00 -.257E+00
   0.549E+02 -.440E+02 0.340E+03   -.558E+02 0.437E+02 -.340E+03   0.135E+01 -.163E+00 0.332E+00   -.211E-02 -.130E+00 0.977E-01
   0.117E+03 -.124E+03 -.357E+03   -.116E+03 0.123E+03 0.358E+03   -.938E+00 0.769E+00 -.746E+00   0.171E-01 0.235E-01 -.120E+00
   -.299E+02 -.485E+02 0.336E+02   0.305E+02 0.490E+02 -.337E+02   -.668E+00 -.515E+00 0.307E+00   -.582E-01 0.460E-01 -.583E-02
   -.556E+02 -.562E+02 -.758E+02   0.556E+02 0.557E+02 0.758E+02   0.260E-01 0.635E+00 -.496E-02   0.244E-01 -.182E+00 -.247E-01
   -.270E+02 -.509E+02 0.296E+03   0.277E+02 0.514E+02 -.296E+03   -.119E+01 -.123E+01 -.899E+00   -.783E-02 0.148E+00 0.855E-01
   -.837E+02 -.716E+02 -.340E+03   0.827E+02 0.709E+02 0.340E+03   0.147E+01 0.710E+00 -.136E+00   -.310E-01 0.989E-01 -.602E-01
   -.459E+02 0.354E+02 -.835E+02   0.458E+02 -.349E+02 0.837E+02   -.114E+00 -.318E+00 0.208E+00   0.131E+00 -.718E-01 -.241E+00
   -.265E+02 0.583E+02 0.291E+03   0.271E+02 -.590E+02 -.291E+03   -.124E+01 0.120E+01 -.818E+00   0.503E-01 0.348E-01 -.627E-02
   -.668E+02 0.110E+03 -.335E+03   0.661E+02 -.108E+03 0.335E+03   0.737E+00 -.215E+01 0.437E+00   0.818E-01 0.278E+00 0.183E-01
 -----------------------------------------------------------------------------------------------
   -.481E+01 -.174E+01 -.235E+01   -.568E-13 0.128E-12 -.227E-12   0.508E+01 0.109E+01 0.397E+01   -.256E+00 0.644E+00 -.157E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.251828      0.570498      0.563602
      1.63862      4.22382      4.52743         0.046449     -0.224176     -0.020630
      5.59746      3.26386      2.38511        -0.062887     -0.109086     -0.384167
      5.59290     10.85131      0.43811        -0.341163     -0.513817      0.806383
      5.22621     10.93856      4.56686         0.027865      0.431109     -0.185512
      1.89020     12.07022      2.40600        -0.153598      0.141114     -0.316472
      0.94817      0.63679      0.43811        -0.020132     -0.513586      0.690114
      0.49588      0.65294      4.34862         0.234231     -0.198769      0.196509
      6.37498      7.23112      2.22206         0.042116     -0.397380      0.322723
      4.66562     14.69641      0.43811        -0.090233      0.336118      0.909806
      4.23787     14.74621      4.36888        -0.242357     -0.252306      0.325321
      2.60107      8.09018      2.33440         0.109674      0.271660     -0.117664
      1.06958      7.21918      0.43811         0.333771     -0.411509     -0.380565
      0.79648      6.78847      4.20387         0.101161     -0.267690     -0.014364
      6.13752      0.49143      2.31543        -0.234369     -0.138821      0.028498
      4.78703      8.11402      0.43811        -0.052770      0.515312     -0.394856
      4.55928      8.31166      4.18108         0.170572      0.619773      0.269988
      2.39268     14.89724      2.38203         0.060514     -0.140753     -0.147673
      2.71433     10.43072      0.43811         0.490076      0.601553      0.482628
      2.82846     12.34328      5.23795         0.625093     -0.045445     -0.778081
      4.74628     12.55137      2.41198        -0.225782      0.152832     -0.178707
      6.43178      4.90248      0.43811         0.425335     -0.571914      0.363697
      6.68782      2.90826      5.17797        -0.148701      0.359632     -0.487380
      1.01075      2.73533      2.30358        -0.170290      0.026591      0.169842
      3.54898      5.25092      2.59542        -0.007371     -0.024472      0.007819
      3.75909      2.19525      0.43811        -0.533555     -0.539797     -0.757538
      2.67532      1.61736      5.58457         0.445098      0.131065     -0.380399
      7.30589     10.01124      2.59953        -0.105710      0.113544      0.114555
      0.04164     13.13795      0.43811        -0.584244      0.505613     -0.699376
     -0.93876     13.87326      5.44154         0.113033     -0.426892     -0.008100
 -----------------------------------------------------------------------------------
    total drift:                                0.014978     -0.009158      0.040459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.45313369 eV

  energy  without entropy=     -189.90531250  energy(sigma->0) =     -190.27052663
 
 d Force =-0.2426977E-01[-0.244E+00, 0.196E+00]  d Energy = 0.2140676E-01-0.457E-01
 d Force = 0.9973785E+02[ 0.893E+02, 0.110E+03]  d Ewald  = 0.1001959E+03-0.458E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0247: real time      0.0247


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -9.46715      0.22100      5.05851
      0.22100    -17.77345      0.31802
      5.05851      0.31802     -8.48935
  FORCES: max atom, RMS     0.999108    0.371448
  FORCE total and by dimension    2.034505    0.778081
  Stress total and by dimension   23.001492   17.773455


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0068: real time      0.0087
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1949: real time      0.2028
     LOOP+:  cpu time    172.6993: real time    173.4025


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0212
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.0506: real time      2.0507
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1212: real time      2.1217

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.6598978E+00  (-0.1112438E+02)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3060718 magnetization 

 Broyden mixing:
  rms(total) = 0.11120E+01    rms(broyden)= 0.11120E+01
  rms(prec ) = 0.11212E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11344.81389634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51434795
  PAW double counting   =     19430.80223895   -19100.12753772
  entropy T*S    EENTRO =        -0.52381578
  eigenvalues    EBANDS =     -2265.47335133
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.79324145 eV

  energy without entropy =     -189.26942567  energy(sigma->0) =     -189.61863619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9103: real time      2.9153
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9810: real time      2.9861

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.3418311E+01  (-0.2028515E+01)
 number of electron     251.9999995 magnetization 
 augmentation part      -26.8502187 magnetization 

 Broyden mixing:
  rms(total) = 0.38924E+01    rms(broyden)= 0.38921E+01
  rms(prec ) = 0.52704E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1081
  0.1081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11341.25195384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.46412773
  PAW double counting   =     19577.08102627   -19246.26939357
  entropy T*S    EENTRO =        -0.20460532
  eigenvalues    EBANDS =     -2272.85952663
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.21155255 eV

  energy without entropy =     -193.00694723  energy(sigma->0) =     -193.14335078


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0199
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      3.1465: real time      3.1765
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2173: real time      3.2473

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.1426986E+01  (-0.6602438E+01)
 number of electron     252.0000003 magnetization 
 augmentation part      -27.2675783 magnetization 

 Broyden mixing:
  rms(total) = 0.16030E+01    rms(broyden)= 0.16019E+01
  rms(prec ) = 0.22518E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2772
  0.4960  0.0583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11344.53144616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49724993
  PAW double counting   =     19577.35830923   -19246.77804537
  entropy T*S    EENTRO =        -0.51705613
  eigenvalues    EBANDS =     -2267.64235064
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.78456631 eV

  energy without entropy =     -191.26751018  energy(sigma->0) =     -191.61221427


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8858: real time      2.9139
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9577: real time      2.9857

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.7116003E+01  (-0.9240191E+01)
 number of electron     251.9999998 magnetization 
 augmentation part      -26.5582264 magnetization 

 Broyden mixing:
  rms(total) = 0.48477E+01    rms(broyden)= 0.48475E+01
  rms(prec ) = 0.64474E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2308
  0.5877  0.0523  0.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11346.45887444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57430942
  PAW double counting   =     19573.87673758   -19243.86264568
  entropy T*S    EENTRO =         0.12114854
  eigenvalues    EBANDS =     -2272.98001796
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -198.90056973 eV

  energy without entropy =     -199.02171827  energy(sigma->0) =     -198.94095258


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8626: real time      2.9113
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9338: real time      2.9825

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.2250504E+01  (-0.7514256E+01)
 number of electron     252.0000001 magnetization 
 augmentation part      -26.6740112 magnetization 

 Broyden mixing:
  rms(total) = 0.29834E+01    rms(broyden)= 0.29830E+01
  rms(prec ) = 0.39561E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2224
  0.6949  0.0668  0.0668  0.0610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11349.05435845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.62483016
  PAW double counting   =     19573.95915164   -19244.36634129
  entropy T*S    EENTRO =        -0.51873498
  eigenvalues    EBANDS =     -2267.12338607
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.65006616 eV

  energy without entropy =     -196.13133118  energy(sigma->0) =     -196.47715450


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8882: real time      2.8885
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9584: real time      2.9587

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.2739719E+00  (-0.2529570E+01)
 number of electron     252.0000001 magnetization 
 augmentation part      -26.7308631 magnetization 

 Broyden mixing:
  rms(total) = 0.55445E+01    rms(broyden)= 0.55444E+01
  rms(prec ) = 0.74513E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1864
  0.7106  0.0675  0.0631  0.0631  0.0277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11353.79577701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.69199283
  PAW double counting   =     19573.11294005   -19244.03700086
  entropy T*S    EENTRO =        -0.27021582
  eigenvalues    EBANDS =     -2261.90680630
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.37609429 eV

  energy without entropy =     -196.10587847  energy(sigma->0) =     -196.28602235


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8767: real time      2.8768
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9463: real time      2.9464

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.3072725E+01  (-0.2075469E+01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.0262310 magnetization 

 Broyden mixing:
  rms(total) = 0.31701E+01    rms(broyden)= 0.31698E+01
  rms(prec ) = 0.42208E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1682
  0.7243  0.0840  0.0676  0.0676  0.0328  0.0328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11355.54606631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.70642792
  PAW double counting   =     19573.01652223   -19244.06744135
  entropy T*S    EENTRO =        -0.36680518
  eigenvalues    EBANDS =     -2256.87477898
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.30336885 eV

  energy without entropy =     -192.93656367  energy(sigma->0) =     -193.18110046


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0197
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      2.9456: real time      2.9459
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0165: real time      3.0168

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.1407020E+01  (-0.1459241E+01)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.9753231 magnetization 

 Broyden mixing:
  rms(total) = 0.16515E+01    rms(broyden)= 0.16511E+01
  rms(prec ) = 0.22965E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1601
  0.7205  0.1167  0.1167  0.0515  0.0405  0.0373  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11353.82259591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.70727740
  PAW double counting   =     19571.10905528   -19242.20829395
  entropy T*S    EENTRO =        -0.20773375
  eigenvalues    EBANDS =     -2257.30283072
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.89634882 eV

  energy without entropy =     -191.68861508  energy(sigma->0) =     -191.82710424


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7828: real time      2.7829
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8538: real time      2.8539

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1221901E+00  (-0.9511652E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.8220863 magnetization 

 Broyden mixing:
  rms(total) = 0.27832E+01    rms(broyden)= 0.27830E+01
  rms(prec ) = 0.37568E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1582
  0.7173  0.1714  0.1714  0.0514  0.0514  0.0376  0.0376  0.0279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11352.80671296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.67723047
  PAW double counting   =     19566.10642531   -19236.98443636
  entropy T*S    EENTRO =        -0.09018219
  eigenvalues    EBANDS =     -2258.74963603
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.01853893 eV

  energy without entropy =     -191.92835674  energy(sigma->0) =     -191.98847820


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8763: real time      2.8767
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9469: real time      2.9473

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1214367E+00  (-0.1143532E+01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3185050 magnetization 

 Broyden mixing:
  rms(total) = 0.30945E+01    rms(broyden)= 0.30943E+01
  rms(prec ) = 0.41271E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1584
  0.7069  0.2339  0.2339  0.0549  0.0549  0.0426  0.0426  0.0297  0.0261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11348.63735096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.63805664
  PAW double counting   =     19559.05927224   -19229.69627165
  entropy T*S    EENTRO =        -0.17920308
  eigenvalues    EBANDS =     -2263.15325166
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.13997567 eV

  energy without entropy =     -191.96077259  energy(sigma->0) =     -192.08024131


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.8388: real time      2.8388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9104: real time      2.9105

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1322746E+01  (-0.6686224E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.4605222 magnetization 

 Broyden mixing:
  rms(total) = 0.12656E+01    rms(broyden)= 0.12650E+01
  rms(prec ) = 0.16909E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1459
  0.7015  0.2307  0.2307  0.0429  0.0429  0.0535  0.0506  0.0506  0.0278  0.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11345.52812269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59623913
  PAW double counting   =     19550.31046508   -19220.65725351
  entropy T*S    EENTRO =        -0.29104822
  eigenvalues    EBANDS =     -2265.07628232
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.81722970 eV

  energy without entropy =     -190.52618148  energy(sigma->0) =     -190.72021363


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7311: real time      2.7613
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8023: real time      2.8326

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.4066484E-01  (-0.2927957E+00)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.7386538 magnetization 

 Broyden mixing:
  rms(total) = 0.10384E+01    rms(broyden)= 0.10381E+01
  rms(prec ) = 0.13997E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1407
  0.6896  0.2338  0.2338  0.1115  0.0573  0.0573  0.0421  0.0421  0.0284  0.0284
  0.0235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11345.40388109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59632892
  PAW double counting   =     19549.83731556   -19220.20316662
  entropy T*S    EENTRO =        -0.36275148
  eigenvalues    EBANDS =     -2265.06918298
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.77656486 eV

  energy without entropy =     -190.41381338  energy(sigma->0) =     -190.65564770


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0199
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8726: real time      2.8728
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9421: real time      2.9423

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.2566034E-01  (-0.1611933E+00)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.8014761 magnetization 

 Broyden mixing:
  rms(total) = 0.92064E+00    rms(broyden)= 0.92050E+00
  rms(prec ) = 0.12214E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1495
  0.5865  0.3079  0.3079  0.2656  0.0572  0.0572  0.0423  0.0423  0.0470  0.0281
  0.0281  0.0236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11345.56253484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59617971
  PAW double counting   =     19548.89828277   -19219.21846787
  entropy T*S    EENTRO =        -0.33986463
  eigenvalues    EBANDS =     -2265.00459315
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80222520 eV

  energy without entropy =     -190.46236057  energy(sigma->0) =     -190.68893699


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.8367: real time      2.8371
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9082: real time      2.9086

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1284665E+00  (-0.1300287E+00)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.6556606 magnetization 

 Broyden mixing:
  rms(total) = 0.75012E+00    rms(broyden)= 0.74997E+00
  rms(prec ) = 0.99709E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1418
  0.5667  0.3240  0.3240  0.2508  0.0647  0.0542  0.0542  0.0426  0.0426  0.0396
  0.0282  0.0282  0.0231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11345.11356557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.56887195
  PAW double counting   =     19540.06614630   -19210.14346038
  entropy T*S    EENTRO =        -0.42060607
  eigenvalues    EBANDS =     -2265.45991776
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.67375870 eV

  energy without entropy =     -190.25315263  energy(sigma->0) =     -190.53355668


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9690: real time      2.9691
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0391: real time      3.0395

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.3977551E-01  (-0.5884632E-01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.5561215 magnetization 

 Broyden mixing:
  rms(total) = 0.59821E+00    rms(broyden)= 0.59814E+00
  rms(prec ) = 0.78673E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1504
  0.5410  0.4038  0.4038  0.1961  0.1961  0.0570  0.0570  0.0424  0.0424  0.0429
  0.0429  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11344.86965768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.56267536
  PAW double counting   =     19538.28174839   -19208.30267980
  entropy T*S    EENTRO =        -0.47497881
  eigenvalues    EBANDS =     -2265.65986347
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.63398319 eV

  energy without entropy =     -190.15900438  energy(sigma->0) =     -190.47565692


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0211
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7965: real time      2.7970
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8673: real time      2.8680

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.5341690E-02  (-0.6515985E-01)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.5425626 magnetization 

 Broyden mixing:
  rms(total) = 0.62049E+00    rms(broyden)= 0.62038E+00
  rms(prec ) = 0.79879E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1931
  0.7316  0.7316  0.5150  0.2432  0.2432  0.0743  0.0566  0.0566  0.0424  0.0424
  0.0424  0.0373  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11344.60982057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.55586660
  PAW double counting   =     19534.96724543   -19204.91656673
  entropy T*S    EENTRO =        -0.46113393
  eigenvalues    EBANDS =     -2265.99300513
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.62864150 eV

  energy without entropy =     -190.16750758  energy(sigma->0) =     -190.47493019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0218
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5306: real time      2.5307
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6021: real time      2.6033

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.1078732E+00  (-0.5943584E-01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3836459 magnetization 

 Broyden mixing:
  rms(total) = 0.39490E+00    rms(broyden)= 0.39478E+00
  rms(prec ) = 0.50534E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2303
  0.9283  0.9283  0.4377  0.4377  0.2607  0.2607  0.0725  0.0565  0.0565  0.0424
  0.0424  0.0432  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.61832557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.52670577
  PAW double counting   =     19521.91774334   -19191.57670492
  entropy T*S    EENTRO =        -0.48769974
  eigenvalues    EBANDS =     -2267.11125999
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.52076830 eV

  energy without entropy =     -190.03306855  energy(sigma->0) =     -190.35820172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8882: real time      2.8886
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9604: real time      2.9609

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.2753892E-02  (-0.3531407E-01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.2345099 magnetization 

 Broyden mixing:
  rms(total) = 0.45129E+00    rms(broyden)= 0.45122E+00
  rms(prec ) = 0.61523E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2578
  1.0174  1.0174  0.5500  0.5500  0.3055  0.2560  0.2560  0.0728  0.0564  0.0564
  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.39179732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50974935
  PAW double counting   =     19511.56693950   -19181.06494857
  entropy T*S    EENTRO =        -0.52418498
  eigenvalues    EBANDS =     -2267.44254522
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.51801440 eV

  energy without entropy =     -189.99382942  energy(sigma->0) =     -190.34328608


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8027: real time      2.8120
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8737: real time      2.8829

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.2219876E-01  (-0.2183977E-01)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.3417024 magnetization 

 Broyden mixing:
  rms(total) = 0.22828E+00    rms(broyden)= 0.22819E+00
  rms(prec ) = 0.27799E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2841
  1.1454  1.1454  0.5836  0.5836  0.4020  0.3126  0.2551  0.2551  0.0728  0.0564
  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.82196940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51934026
  PAW double counting   =     19504.71799994   -19174.25982213
  entropy T*S    EENTRO =        -0.51213411
  eigenvalues    EBANDS =     -2266.96800303
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49581564 eV

  energy without entropy =     -189.98368154  energy(sigma->0) =     -190.32510427


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8951: real time      2.9111
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9670: real time      2.9830

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.6832694E-04  (-0.7393287E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3306123 magnetization 

 Broyden mixing:
  rms(total) = 0.18906E+00    rms(broyden)= 0.18903E+00
  rms(prec ) = 0.22079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3374
  1.3690  1.3690  0.7103  0.7103  0.5083  0.5083  0.2942  0.2556  0.2556  0.0728
  0.0564  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.50944096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51119415
  PAW double counting   =     19498.44448491   -19167.90864378
  entropy T*S    EENTRO =        -0.51983018
  eigenvalues    EBANDS =     -2267.34228427
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49574732 eV

  energy without entropy =     -189.97591713  energy(sigma->0) =     -190.32247059


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8828: real time      2.8831
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9545: real time      2.9547

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.9057361E-02  (-0.9572490E-02)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.2430038 magnetization 

 Broyden mixing:
  rms(total) = 0.27128E+00    rms(broyden)= 0.27126E+00
  rms(prec ) = 0.34791E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4090
  1.7454  1.7454  0.9216  0.9216  0.5944  0.5944  0.4096  0.3056  0.2555  0.2555
  0.0728  0.0564  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.16806399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50026170
  PAW double counting   =     19485.41191988   -19154.72679857
  entropy T*S    EENTRO =        -0.53691011
  eigenvalues    EBANDS =     -2267.81398641
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.50480468 eV

  energy without entropy =     -189.96789457  energy(sigma->0) =     -190.32583464


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8065: real time      2.8105
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8772: real time      2.8812

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.3133120E-02  (-0.1287544E-01)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.3313126 magnetization 

 Broyden mixing:
  rms(total) = 0.25433E+00    rms(broyden)= 0.25427E+00
  rms(prec ) = 0.34015E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4574
  2.0615  2.0615  1.0364  1.0364  0.6169  0.6169  0.4617  0.4617  0.3113  0.2555
  0.2555  0.0728  0.0564  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282
  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.58081266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50958211
  PAW double counting   =     19466.36042832   -19135.65873949
  entropy T*S    EENTRO =        -0.51866348
  eigenvalues    EBANDS =     -2267.44223917
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.50167156 eV

  energy without entropy =     -189.98300808  energy(sigma->0) =     -190.32878373


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7592: real time      2.7594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8308: real time      2.8310

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.1520173E-02  (-0.4797109E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.2839234 magnetization 

 Broyden mixing:
  rms(total) = 0.20391E+00    rms(broyden)= 0.20389E+00
  rms(prec ) = 0.27493E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4859
  2.3417  2.1746  1.0927  1.0927  0.6503  0.6503  0.5305  0.5305  0.3718  0.3125
  0.2555  0.2555  0.0728  0.0564  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282
  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.27129037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50255603
  PAW double counting   =     19447.06917741   -19116.22405737
  entropy T*S    EENTRO =        -0.53061262
  eigenvalues    EBANDS =     -2267.87469728
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.50015138 eV

  energy without entropy =     -189.96953876  energy(sigma->0) =     -190.32328051


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8932: real time      2.8944
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9640: real time      2.9652

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.3886261E-02  (-0.3254211E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.2614970 magnetization 

 Broyden mixing:
  rms(total) = 0.13743E+00    rms(broyden)= 0.13739E+00
  rms(prec ) = 0.17979E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5281
  3.6371  1.4340  1.1996  1.1996  0.7531  0.7531  0.5411  0.5411  0.4181  0.4181
  0.3107  0.2555  0.2555  0.0728  0.0564  0.0564  0.0424  0.0424  0.0431  0.0375
  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.22319113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50282441
  PAW double counting   =     19435.11404407   -19104.20168900
  entropy T*S    EENTRO =        -0.54169928
  eigenvalues    EBANDS =     -2267.97532701
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49626512 eV

  energy without entropy =     -189.95456584  energy(sigma->0) =     -190.31569870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      4.5109: real time      4.6961
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0580: real time      0.0600
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      4.6008: real time      4.7880

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.6557164E-03  (-0.1704827E-02)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.2908303 magnetization 

 Broyden mixing:
  rms(total) = 0.14930E+00    rms(broyden)= 0.14929E+00
  rms(prec ) = 0.19284E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5648
  4.1070  1.3446  1.3446  1.2677  0.8612  0.8612  0.5656  0.5656  0.5156  0.5156
  0.2555  0.2555  0.3526  0.3131  0.0728  0.0564  0.0564  0.0424  0.0424  0.0431
  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.59592325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51232672
  PAW double counting   =     19428.28984831   -19097.40894152
  entropy T*S    EENTRO =        -0.53832681
  eigenvalues    EBANDS =     -2267.58467711
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49692084 eV

  energy without entropy =     -189.95859403  energy(sigma->0) =     -190.31747857


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0332: real time      0.0335
    SETDIJ:  cpu time      0.0129: real time      0.0135
     EDDAV:  cpu time      5.7122: real time      5.9528
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0608: real time      0.0614
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      5.8263: real time      6.0685

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.3051635E-02  (-0.1335701E-02)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.3281886 magnetization 

 Broyden mixing:
  rms(total) = 0.10021E+00    rms(broyden)= 0.10019E+00
  rms(prec ) = 0.13153E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  4.0747  1.4672  1.4672  1.3083  0.9052  0.9052  0.5804  0.5804  0.5670  0.5670
  0.4500  0.2555  0.2555  0.3496  0.3133  0.0728  0.0564  0.0564  0.0424  0.0424
  0.0431  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.85804011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51970039
  PAW double counting   =     19423.76449789   -19092.91947522
  entropy T*S    EENTRO =        -0.53387373
  eigenvalues    EBANDS =     -2267.29545124
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49386920 eV

  energy without entropy =     -189.95999548  energy(sigma->0) =     -190.31591129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0317: real time      0.0397
    SETDIJ:  cpu time      0.0124: real time      0.0126
     EDDAV:  cpu time      4.6271: real time      4.7960
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.7189: real time      4.8959

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.9992577E-03  (-0.6171223E-03)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3148902 magnetization 

 Broyden mixing:
  rms(total) = 0.64275E-01    rms(broyden)= 0.64268E-01
  rms(prec ) = 0.82787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5910
  4.0249  1.5904  1.5904  1.3403  0.9406  0.9406  0.6561  0.6561  0.5437  0.5437
  0.4691  0.4691  0.2555  0.2555  0.3456  0.3137  0.0728  0.0564  0.0564  0.0424
  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.80810778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51889349
  PAW double counting   =     19422.66819769   -19091.81925338
  entropy T*S    EENTRO =        -0.53958967
  eigenvalues    EBANDS =     -2267.34178311
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49286995 eV

  energy without entropy =     -189.95328028  energy(sigma->0) =     -190.31300672


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.5541: real time      2.5546
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.6248: real time      2.6253

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1715765E-03  (-0.2906117E-03)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3113871 magnetization 

 Broyden mixing:
  rms(total) = 0.58973E-01    rms(broyden)= 0.58970E-01
  rms(prec ) = 0.76633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6187
  4.0842  1.8580  1.8580  1.2986  1.0172  1.0172  0.7190  0.7190  0.5484  0.5484
  0.5276  0.5276  0.2555  0.2555  0.3134  0.3454  0.3821  0.0728  0.0564  0.0564
  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.76144940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51793271
  PAW double counting   =     19422.36352803   -19091.51177943
  entropy T*S    EENTRO =        -0.54044931
  eigenvalues    EBANDS =     -2267.38959693
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49304152 eV

  energy without entropy =     -189.95259221  energy(sigma->0) =     -190.31289175


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2386: real time      2.2387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.3111: real time      2.3112

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.2116037E-03  (-0.1811343E-03)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3198143 magnetization 

 Broyden mixing:
  rms(total) = 0.50112E-01    rms(broyden)= 0.50109E-01
  rms(prec ) = 0.66232E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6513
  4.0719  2.2138  2.2138  1.2640  1.0901  1.0901  0.7844  0.7844  0.5652  0.5652
  0.5730  0.5730  0.4843  0.2555  0.2555  0.3760  0.3143  0.3300  0.0728  0.0564
  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.80753738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51873468
  PAW double counting   =     19421.84037913   -19091.00411399
  entropy T*S    EENTRO =        -0.53931021
  eigenvalues    EBANDS =     -2267.32975498
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49282992 eV

  energy without entropy =     -189.95351971  energy(sigma->0) =     -190.31305985


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0199
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.4397: real time      2.4398
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.5102: real time      2.5104

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.1802395E-03  (-0.1553739E-03)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3297428 magnetization 

 Broyden mixing:
  rms(total) = 0.35264E-01    rms(broyden)= 0.35261E-01
  rms(prec ) = 0.45535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6862
  4.0118  2.6467  2.6467  1.2787  1.1498  1.1498  0.8217  0.8217  0.6364  0.6364
  0.5664  0.5664  0.5189  0.5189  0.2555  0.2555  0.3576  0.3156  0.3156  0.0728
  0.0564  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.84121744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51942118
  PAW double counting   =     19421.78818139   -19090.96955706
  entropy T*S    EENTRO =        -0.53803619
  eigenvalues    EBANDS =     -2267.28021436
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49264968 eV

  energy without entropy =     -189.95461349  energy(sigma->0) =     -190.31330428


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.1320: real time      2.1339
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2029: real time      2.2048

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.3336144E-04  (-0.1109111E-03)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3328385 magnetization 

 Broyden mixing:
  rms(total) = 0.27626E-01    rms(broyden)= 0.27624E-01
  rms(prec ) = 0.36088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7155
  3.9017  2.9905  2.9905  1.3225  1.2044  1.2044  0.8817  0.8817  0.7228  0.7228
  0.5611  0.5611  0.5584  0.5584  0.4806  0.2555  0.2555  0.3560  0.3121  0.3121
  0.0728  0.0564  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.83383735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51891931
  PAW double counting   =     19421.61669327   -19090.80815035
  entropy T*S    EENTRO =        -0.53797084
  eigenvalues    EBANDS =     -2267.27704319
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49261632 eV

  energy without entropy =     -189.95464548  energy(sigma->0) =     -190.31329271


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1630: real time      2.1632
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.2339: real time      2.2341

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.8495000E-04  (-0.1512535E-03)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3393640 magnetization 

 Broyden mixing:
  rms(total) = 0.12696E-01    rms(broyden)= 0.12685E-01
  rms(prec ) = 0.16201E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7524
  4.0586  4.0586  2.5016  1.5525  1.2035  1.2035  0.9622  0.9622  0.7947  0.7947
  0.6129  0.6129  0.5635  0.5635  0.5301  0.4401  0.2555  0.2555  0.3517  0.3125
  0.3033  0.0728  0.0564  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282
  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.85267224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51893082
  PAW double counting   =     19421.59027330   -19090.78936088
  entropy T*S    EENTRO =        -0.53737357
  eigenvalues    EBANDS =     -2267.25110163
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49253137 eV

  energy without entropy =     -189.95515780  energy(sigma->0) =     -190.31340684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7263: real time      1.7264
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7971: real time      1.7973

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4545075E-04  (-0.7540200E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3380910 magnetization 

 Broyden mixing:
  rms(total) = 0.12787E-01    rms(broyden)= 0.12781E-01
  rms(prec ) = 0.17155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  4.5540  4.5540  2.3607  1.7441  1.1323  1.1323  1.1310  1.1310  0.8119  0.8119
  0.6588  0.6588  0.5635  0.5635  0.5986  0.5533  0.2555  0.2555  0.4020  0.3488
  0.3129  0.2977  0.0728  0.0564  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282
  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.84117630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51844457
  PAW double counting   =     19421.81055401   -19091.01375015
  entropy T*S    EENTRO =        -0.53814591
  eigenvalues    EBANDS =     -2267.25727586
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49257682 eV

  energy without entropy =     -189.95443091  energy(sigma->0) =     -190.31319485


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6445: real time      1.6452
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7163: real time      1.7170

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7196115E-05  (-0.6583282E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3423500 magnetization 

 Broyden mixing:
  rms(total) = 0.60210E-02    rms(broyden)= 0.60088E-02
  rms(prec ) = 0.76331E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  4.7244  4.7244  2.2157  2.1024  1.1321  1.1321  1.2035  1.2035  0.8155  0.8155
  0.6928  0.6928  0.5635  0.5635  0.5896  0.5896  0.5067  0.2555  0.2555  0.3713
  0.3413  0.3133  0.2908  0.0728  0.0564  0.0564  0.0424  0.0424  0.0431  0.0375
  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.84568393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51851341
  PAW double counting   =     19421.63761096   -19090.84226838
  entropy T*S    EENTRO =        -0.53734584
  eigenvalues    EBANDS =     -2267.25218306
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49258402 eV

  energy without entropy =     -189.95523818  energy(sigma->0) =     -190.31346874


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0209
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6705: real time      1.6707
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7428: real time      1.7432

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1536289E-04  (-0.5173576E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3429567 magnetization 

 Broyden mixing:
  rms(total) = 0.42845E-02    rms(broyden)= 0.42714E-02
  rms(prec ) = 0.51758E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  4.7582  4.7582  2.2439  2.2439  1.2752  1.2752  1.1288  1.1288  0.8185  0.8185
  0.7196  0.7196  0.5634  0.5634  0.5923  0.5923  0.5393  0.4710  0.2555  0.2555
  0.3578  0.3141  0.3239  0.2806  0.0728  0.0564  0.0564  0.0424  0.0424  0.0431
  0.0375  0.0282  0.0282  0.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.85620493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51876110
  PAW double counting   =     19421.66220548   -19090.86747338
  entropy T*S    EENTRO =        -0.53757482
  eigenvalues    EBANDS =     -2267.24108566
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49259938 eV

  energy without entropy =     -189.95502456  energy(sigma->0) =     -190.31340777


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6271: real time      1.6271
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6975: real time      1.6977

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1308576E-04  (-0.4229151E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3430988 magnetization 

 Broyden mixing:
  rms(total) = 0.48202E-02    rms(broyden)= 0.48088E-02
  rms(prec ) = 0.58490E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  4.6978  4.6978  2.3246  2.3246  1.3099  1.3099  1.1296  1.1296  0.8260  0.8260
  0.7467  0.7467  0.5632  0.5632  0.6099  0.6099  0.6104  0.5289  0.2555  0.2555
  0.4177  0.3511  0.3124  0.3042  0.0728  0.0564  0.0564  0.0424  0.0424  0.0431
  0.0375  0.0282  0.0282  0.0232  0.2423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.85898693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51879356
  PAW double counting   =     19421.64615022   -19090.85004761
  entropy T*S    EENTRO =        -0.53768677
  eigenvalues    EBANDS =     -2267.23960777
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49261246 eV

  energy without entropy =     -189.95492569  energy(sigma->0) =     -190.31338354


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0216
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6405: real time      1.6410
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7142: real time      1.7149

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.7000639E-05  (-0.3540319E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3423399 magnetization 

 Broyden mixing:
  rms(total) = 0.46664E-02    rms(broyden)= 0.46546E-02
  rms(prec ) = 0.58976E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8130
  4.7254  4.7254  2.4129  2.4129  1.3256  1.3256  1.1248  1.1248  0.8550  0.8550
  0.8294  0.8294  0.6659  0.6659  0.5634  0.5634  0.6063  0.6063  0.5385  0.2555
  0.2555  0.3950  0.3483  0.3129  0.2984  0.0728  0.0564  0.0564  0.0424  0.0424
  0.0431  0.0375  0.0282  0.0282  0.0232  0.2150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.86489547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51896120
  PAW double counting   =     19421.56126988   -19090.76529100
  entropy T*S    EENTRO =        -0.53817337
  eigenvalues    EBANDS =     -2267.23326353
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49261946 eV

  energy without entropy =     -189.95444610  energy(sigma->0) =     -190.31322834


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0208
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6434: real time      1.6435
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7144: real time      1.7157

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.6779006E-05  (-0.3426119E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3431927 magnetization 

 Broyden mixing:
  rms(total) = 0.42913E-02    rms(broyden)= 0.42783E-02
  rms(prec ) = 0.51121E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8188
  4.5442  4.5442  2.4180  2.4180  1.4166  1.4166  1.1369  1.1369  1.1747  1.1747
  0.8135  0.8135  0.7119  0.7119  0.5635  0.5635  0.5936  0.5936  0.5650  0.5172
  0.2555  0.2555  0.3747  0.3439  0.3132  0.2945  0.0728  0.0564  0.0564  0.0424
  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232  0.1992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.86759995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51905883
  PAW double counting   =     19421.54479000   -19090.74859246
  entropy T*S    EENTRO =        -0.53797494
  eigenvalues    EBANDS =     -2267.23108056
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49262624 eV

  energy without entropy =     -189.95465131  energy(sigma->0) =     -190.31330126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0199
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      1.6285: real time      1.6285
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7015: real time      1.7017

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3350629E-05  (-0.3088820E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3424935 magnetization 

 Broyden mixing:
  rms(total) = 0.40352E-02    rms(broyden)= 0.40217E-02
  rms(prec ) = 0.49859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8485
  4.7257  4.0116  2.4829  2.4829  2.0581  2.0581  1.1323  1.1323  1.2390  1.2390
  0.8196  0.8196  0.7749  0.7749  0.5634  0.5634  0.6307  0.6307  0.6217  0.5461
  0.4862  0.2555  0.2555  0.3665  0.3402  0.3133  0.2928  0.0728  0.0564  0.0564
  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232  0.1956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87099294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51921235
  PAW double counting   =     19421.49662512   -19090.70114337
  entropy T*S    EENTRO =        -0.53837944
  eigenvalues    EBANDS =     -2267.22672413
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49262959 eV

  energy without entropy =     -189.95425015  energy(sigma->0) =     -190.31316978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6551: real time      1.6555
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7273: real time      1.7278

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4466503E-05  (-0.3117991E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3437233 magnetization 

 Broyden mixing:
  rms(total) = 0.40636E-02    rms(broyden)= 0.40492E-02
  rms(prec ) = 0.47045E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8948
  4.8633  4.8633  3.1646  3.1646  1.6731  1.6731  1.3803  1.3803  1.1300  1.1300
  0.8207  0.8207  0.8573  0.8573  0.6982  0.6982  0.5634  0.5634  0.5982  0.5982
  0.5336  0.4324  0.2555  0.2555  0.3587  0.3134  0.3336  0.2912  0.0728  0.0564
  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232  0.1945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87684007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51941474
  PAW double counting   =     19421.47064822   -19090.67618593
  entropy T*S    EENTRO =        -0.53812091
  eigenvalues    EBANDS =     -2267.22032292
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49263406 eV

  energy without entropy =     -189.95451315  energy(sigma->0) =     -190.31326042


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0196
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      1.6590: real time      1.6591
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7300: real time      1.7302

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1465065E-05  (-0.2917538E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3429428 magnetization 

 Broyden mixing:
  rms(total) = 0.33320E-02    rms(broyden)= 0.33146E-02
  rms(prec ) = 0.39202E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9053
  5.3878  3.6235  3.6235  3.3783  2.3652  1.5800  1.5800  1.1319  1.1319  0.9814
  0.9814  0.9511  0.8201  0.8201  0.7545  0.7545  0.5634  0.5634  0.6125  0.6125
  0.6157  0.5272  0.2555  0.2555  0.4232  0.3569  0.3135  0.3311  0.2907  0.0728
  0.0564  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232  0.1943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.88073055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51953573
  PAW double counting   =     19421.52146830   -19090.72803368
  entropy T*S    EENTRO =        -0.53851114
  eigenvalues    EBANDS =     -2267.21513701
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49263553 eV

  energy without entropy =     -189.95412438  energy(sigma->0) =     -190.31313181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6445: real time      1.6445
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0474
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7165: real time      1.7196

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3115263E-05  (-0.3015327E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3440834 magnetization 

 Broyden mixing:
  rms(total) = 0.37592E-02    rms(broyden)= 0.37431E-02
  rms(prec ) = 0.41862E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9300
  5.8135  3.5071  3.5071  3.2063  3.2063  1.6459  1.6459  1.1335  1.1335  1.1339
  1.1339  0.8199  0.8199  0.8132  0.8132  0.7695  0.7695  0.5634  0.5634  0.6232
  0.6232  0.5508  0.5216  0.2555  0.2555  0.3972  0.3527  0.3137  0.3242  0.2899
  0.0728  0.0564  0.0564  0.0424  0.0424  0.0431  0.0375  0.0282  0.0282  0.0232
  0.1942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.88144439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51955433
  PAW double counting   =     19421.50393406   -19090.71081659
  entropy T*S    EENTRO =        -0.53821275
  eigenvalues    EBANDS =     -2267.21442613
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49263864 eV

  energy without entropy =     -189.95442589  energy(sigma->0) =     -190.31323439


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6264: real time      1.6306
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0462
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6971: real time      1.7042

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4324174E-06  (-0.2858898E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3433654 magnetization 

 Broyden mixing:
  rms(total) = 0.30667E-02    rms(broyden)= 0.30471E-02
  rms(prec ) = 0.34358E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9364
  5.0994  5.0994  3.3782  3.3782  2.7970  1.6353  1.6353  1.1344  1.1344  1.2148
  1.2148  0.8196  0.8196  0.8961  0.7944  0.7944  0.5634  0.5634  0.6526  0.6526
  0.6326  0.6326  0.5349  0.2555  0.2555  0.4676  0.0728  0.0424  0.0424  0.0564
  0.0564  0.0431  0.0375  0.0282  0.0282  0.0232  0.3785  0.3486  0.3153  0.3153
  0.2891  0.1942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87989700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51953461
  PAW double counting   =     19421.54858215   -19090.75591604
  entropy T*S    EENTRO =        -0.53857743
  eigenvalues    EBANDS =     -2267.21513819
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49263907 eV

  energy without entropy =     -189.95406164  energy(sigma->0) =     -190.31311326


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6780: real time      1.6905
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7489: real time      1.7615

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2460401E-05  (-0.3016069E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3441542 magnetization 

 Broyden mixing:
  rms(total) = 0.37666E-02    rms(broyden)= 0.37499E-02
  rms(prec ) = 0.41584E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9555
  5.9822  4.7953  3.6786  3.6786  1.9306  1.9306  1.4560  1.4560  1.4127  1.1337
  1.1337  0.8190  0.8190  0.9031  0.9031  0.8180  0.8180  0.5634  0.5634  0.6490
  0.6490  0.6345  0.6345  0.5294  0.2555  0.2555  0.4466  0.0728  0.0424  0.0424
  0.0564  0.0564  0.0431  0.0375  0.0282  0.0282  0.0232  0.3654  0.3419  0.3130
  0.3040  0.2868  0.1942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87834928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51950198
  PAW double counting   =     19421.58287732   -19090.79020784
  entropy T*S    EENTRO =        -0.53835914
  eigenvalues    EBANDS =     -2267.21687741
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49264153 eV

  energy without entropy =     -189.95428239  energy(sigma->0) =     -190.31318849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6457: real time      1.6457
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.7190: real time      1.7191

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.9902942E-07  (-0.2911653E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3432881 magnetization 

 Broyden mixing:
  rms(total) = 0.33107E-02    rms(broyden)= 0.32912E-02
  rms(prec ) = 0.37955E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9581
  6.1867  4.8890  3.7360  3.7360  2.0143  2.0143  1.4704  1.4704  1.1341  1.1341
  1.2362  1.0153  1.0153  0.8194  0.8194  0.8309  0.8309  0.6829  0.6829  0.5634
  0.5634  0.6136  0.6136  0.5300  0.4936  0.2555  0.2555  0.3920  0.0728  0.0424
  0.0424  0.0564  0.0564  0.0431  0.0375  0.0282  0.0282  0.0232  0.3528  0.3136
  0.3262  0.2905  0.1942  0.2484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87629805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51948485
  PAW double counting   =     19421.59993970   -19090.80755598
  entropy T*S    EENTRO =        -0.53876071
  eigenvalues    EBANDS =     -2267.21822426
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49264163 eV

  energy without entropy =     -189.95388092  energy(sigma->0) =     -190.31305473


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6428: real time      1.6433
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0466
    MIXING:  cpu time      0.0040: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      1.7176: real time      1.7210

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2417051E-05  (-0.3136417E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3440727 magnetization 

 Broyden mixing:
  rms(total) = 0.38418E-02    rms(broyden)= 0.38242E-02
  rms(prec ) = 0.42228E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9736
  5.3276  5.3276  3.6414  3.6414  1.8873  1.8873  1.4026  1.4026  1.2131  1.2131
  0.8523  0.8523  0.9423  0.9423  0.7953  0.7953  0.5655  0.5655  0.5065  0.5065
  0.6656  0.6656  0.6040  0.6040  0.5853  0.4859  0.2562  0.1764  0.1764  0.0793
  0.0720  0.0646  0.0521  0.0320  0.0320  0.0234  0.0234  0.0190  0.0241  0.0367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87564472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51948266
  PAW double counting   =     19421.61636435   -19090.82392394
  entropy T*S    EENTRO =        -0.53851288
  eigenvalues    EBANDS =     -2267.21918234
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49264405 eV

  energy without entropy =     -189.95413117  energy(sigma->0) =     -190.31313976


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0260: real time      0.0277
    SETDIJ:  cpu time      0.0055: real time      0.0064
     EDDAV:  cpu time      1.6618: real time      1.6652
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7397: real time      1.7456

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2207453E-06  (-0.3037921E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3432602 magnetization 

 Broyden mixing:
  rms(total) = 0.33047E-02    rms(broyden)= 0.32840E-02
  rms(prec ) = 0.37367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9752
  5.6749  5.1659  3.7041  3.7041  1.7593  1.7593  1.3993  1.3993  1.3463  1.3463
  1.0089  1.0089  0.8844  0.8844  0.7999  0.7999  0.7118  0.7118  0.5515  0.5515
  0.4726  0.4726  0.6139  0.6139  0.6012  0.5060  0.5060  0.2384  0.2384  0.0785
  0.0785  0.0754  0.0650  0.0332  0.0332  0.0520  0.0264  0.0264  0.0193  0.0242
  0.0369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87483947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51949494
  PAW double counting   =     19421.62142712   -19090.82925872
  entropy T*S    EENTRO =        -0.53888474
  eigenvalues    EBANDS =     -2267.21935577
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49264383 eV

  energy without entropy =     -189.95375909  energy(sigma->0) =     -190.31301558


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6526: real time      1.6533
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7234: real time      1.7241

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2466986E-05  (-0.3306775E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3440459 magnetization 

 Broyden mixing:
  rms(total) = 0.39746E-02    rms(broyden)= 0.39565E-02
  rms(prec ) = 0.43637E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9787
  5.7294  5.1656  3.7444  3.7444  1.6483  1.6483  1.7016  1.7016  1.3635  1.3635
  1.0640  1.0640  0.8042  0.8042  0.8511  0.8511  0.7844  0.7844  0.5661  0.5661
  0.4640  0.4640  0.6157  0.6157  0.6104  0.5278  0.5278  0.2402  0.2402  0.2927
  0.0992  0.0774  0.0679  0.0615  0.0342  0.0342  0.0523  0.0248  0.0248  0.0187
  0.0241  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87456655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51948962
  PAW double counting   =     19421.63138822   -19090.83910148
  entropy T*S    EENTRO =        -0.53862578
  eigenvalues    EBANDS =     -2267.22000316
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49264630 eV

  energy without entropy =     -189.95402051  energy(sigma->0) =     -190.31310437


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6726: real time      1.6765
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7459: real time      1.7498

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2515953E-06  (-0.3217587E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3432056 magnetization 

 Broyden mixing:
  rms(total) = 0.33864E-02    rms(broyden)= 0.33647E-02
  rms(prec ) = 0.38066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0288
  5.9057  5.1103  3.8358  3.8358  2.3198  2.3198  1.8940  1.8940  1.3740  1.3740
  1.0633  1.0633  0.8463  0.8463  0.9127  0.9127  0.8109  0.8109  0.5653  0.5653
  0.6844  0.6844  0.4891  0.4891  0.2528  0.2528  0.5918  0.5918  0.5840  0.4529
  0.3818  0.0748  0.0748  0.0648  0.0355  0.0355  0.0197  0.0290  0.0290  0.0243
  0.0520  0.0411  0.0411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87435551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51951111
  PAW double counting   =     19421.63434010   -19090.84241699
  entropy T*S    EENTRO =        -0.53899682
  eigenvalues    EBANDS =     -2267.21950076
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49264604 eV

  energy without entropy =     -189.95364923  energy(sigma->0) =     -190.31298044


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6229: real time      1.6229
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6940: real time      1.6941

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2719225E-05  (-0.3535621E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3440276 magnetization 

 Broyden mixing:
  rms(total) = 0.41145E-02    rms(broyden)= 0.40956E-02
  rms(prec ) = 0.45128E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0555
  5.8490  5.1159  4.0405  4.0405  2.8732  2.8732  1.9849  1.9849  1.3842  1.3842
  1.0519  1.0519  0.8583  0.8583  0.9470  0.9470  0.7977  0.7977  0.5646  0.5646
  0.7013  0.7013  0.4589  0.4589  0.6106  0.6106  0.5931  0.4974  0.4974  0.2418
  0.2418  0.3283  0.0777  0.0777  0.0661  0.0372  0.0372  0.0195  0.0286  0.0286
  0.0242  0.0520  0.0382  0.0436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87419789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51950555
  PAW double counting   =     19421.64342319   -19090.85138926
  entropy T*S    EENTRO =        -0.53871972
  eigenvalues    EBANDS =     -2267.22004346
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49264876 eV

  energy without entropy =     -189.95392905  energy(sigma->0) =     -190.31307553


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6281: real time      1.6492
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7011: real time      1.7222

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1391127E-06  (-0.3451067E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3431597 magnetization 

 Broyden mixing:
  rms(total) = 0.34973E-02    rms(broyden)= 0.34746E-02
  rms(prec ) = 0.39170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0665
  6.1199  5.0301  3.3465  3.3465  2.9975  2.9975  2.0155  1.4879  1.4879  1.2940
  1.0326  1.0326  0.9257  0.8707  0.8707  0.5179  0.5179  0.2564  0.2564  0.7575
  0.7575  0.6658  0.6658  0.6494  0.6494  0.5585  0.5585  0.3863  0.0926  0.0926
  0.0612  0.0612  0.0671  0.0160  0.0160  0.0313  0.0313  0.0520  0.0425  0.0425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87415875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51953089
  PAW double counting   =     19421.64560479   -19090.85395486
  entropy T*S    EENTRO =        -0.53909444
  eigenvalues    EBANDS =     -2267.21934907
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49264862 eV

  energy without entropy =     -189.95355419  energy(sigma->0) =     -190.31295048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6312: real time      1.6385
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7028: real time      1.7100

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3144778E-05  (-0.3822635E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3440679 magnetization 

 Broyden mixing:
  rms(total) = 0.43076E-02    rms(broyden)= 0.42881E-02
  rms(prec ) = 0.47467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0781
  6.2721  5.0339  3.4310  3.4310  2.6058  2.6058  2.4636  2.4636  1.2319  1.2319
  1.0833  1.0833  0.9364  0.9364  0.2601  0.2601  0.4927  0.4927  0.7662  0.7662
  0.7846  0.7660  0.7660  0.6625  0.6625  0.6041  0.6041  0.5617  0.3360  0.0619
  0.0619  0.0913  0.0913  0.0675  0.0160  0.0160  0.0314  0.0314  0.0513  0.0430
  0.0430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87464537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51954599
  PAW double counting   =     19421.65706884   -19090.86537641
  entropy T*S    EENTRO =        -0.53878563
  eigenvalues    EBANDS =     -2267.21923200
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49265177 eV

  energy without entropy =     -189.95386614  energy(sigma->0) =     -190.31305656


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6378: real time      1.6842
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7090: real time      1.7553

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4926187E-07  (-0.3731705E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3431620 magnetization 

 Broyden mixing:
  rms(total) = 0.35860E-02    rms(broyden)= 0.35618E-02
  rms(prec ) = 0.39800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0983
  5.4947  5.0664  3.6420  3.6420  3.4592  3.4592  2.2984  2.2984  1.4034  1.4034
  1.0709  1.0709  0.8197  0.8197  0.8927  0.8927  0.4858  0.4858  0.7851  0.7851
  0.6854  0.6854  0.6322  0.6322  0.6017  0.6017  0.5816  0.2445  0.2445  0.3272
  0.1020  0.1020  0.0525  0.0525  0.0670  0.0160  0.0160  0.0547  0.0342  0.0342
  0.0421  0.0421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87451629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51956658
  PAW double counting   =     19421.66129764   -19090.86997446
  entropy T*S    EENTRO =        -0.53916744
  eigenvalues    EBANDS =     -2267.21863068
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49265182 eV

  energy without entropy =     -189.95348438  energy(sigma->0) =     -190.31292934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6265: real time      1.6334
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6980: real time      1.7049

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3605768E-05  (-0.4148257E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3440630 magnetization 

 Broyden mixing:
  rms(total) = 0.44827E-02    rms(broyden)= 0.44624E-02
  rms(prec ) = 0.49432E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1450
  5.4946  5.4946  5.7363  4.9965  2.9543  2.9543  2.0718  2.0718  1.4476  1.4476
  1.0942  1.0942  0.9267  0.9267  0.8380  0.8380  0.4906  0.4906  0.7670  0.7670
  0.6914  0.6914  0.2508  0.2508  0.6785  0.6303  0.6303  0.5724  0.4723  0.4723
  0.4051  0.0621  0.0621  0.0775  0.0775  0.0682  0.0161  0.0161  0.0312  0.0312
  0.0556  0.0448  0.0448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87454270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51956806
  PAW double counting   =     19421.66532105   -19090.87384193
  entropy T*S    EENTRO =        -0.53884917
  eigenvalues    EBANDS =     -2267.21908355
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49265542 eV

  energy without entropy =     -189.95380625  energy(sigma->0) =     -190.31303903


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6244: real time      1.6249
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6966: real time      1.6971

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2762790E-06  (-0.4047556E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3431218 magnetization 

 Broyden mixing:
  rms(total) = 0.37501E-02    rms(broyden)= 0.37250E-02
  rms(prec ) = 0.41625E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1775
  6.5288  6.5288  4.6045  4.6045  2.9494  2.9494  2.5857  2.3438  1.4708  1.3732
  1.3732  0.9497  0.9497  0.9078  0.9078  0.9268  0.7169  0.7169  0.5141  0.5141
  0.7459  0.7459  0.6782  0.6782  0.7103  0.6177  0.5953  0.5953  0.4605  0.4605
  0.2600  0.2600  0.0773  0.0773  0.0794  0.0794  0.0164  0.0164  0.0156  0.0547
  0.0390  0.0390  0.0456  0.0480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87433496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51958915
  PAW double counting   =     19421.67019318   -19090.87911280
  entropy T*S    EENTRO =        -0.53924138
  eigenvalues    EBANDS =     -2267.21852171
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49265570 eV

  energy without entropy =     -189.95341432  energy(sigma->0) =     -190.31290857


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6212: real time      1.6213
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6931: real time      1.6932

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4128557E-05  (-0.4520201E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3440532 magnetization 

 Broyden mixing:
  rms(total) = 0.46631E-02    rms(broyden)= 0.46418E-02
  rms(prec ) = 0.51403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1922
  6.4969  6.4969  4.6406  3.9500  3.9500  2.5385  2.5385  1.8803  1.4698  1.0868
  1.0868  0.8655  0.8655  0.7892  0.7892  0.8128  0.8128  0.5074  0.5074  0.3072
  0.3072  0.7456  0.7000  0.6066  0.6066  0.5709  0.5709  0.3982  0.2194  0.1178
  0.0815  0.0815  0.0369  0.0369  0.0277  0.0277  0.0148  0.0396  0.0539  0.0518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87435505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51959217
  PAW double counting   =     19421.67357248   -19090.88232020
  entropy T*S    EENTRO =        -0.53890576
  eigenvalues    EBANDS =     -2267.21901629
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49265983 eV

  energy without entropy =     -189.95375407  energy(sigma->0) =     -190.31302458


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6225: real time      1.6226
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.6948: real time      1.6949

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.5190850E-06  (-0.4404743E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3430880 magnetization 

 Broyden mixing:
  rms(total) = 0.39161E-02    rms(broyden)= 0.38898E-02
  rms(prec ) = 0.43413E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1943
  6.7067  6.7067  4.7461  3.7767  3.7767  2.5464  2.5464  2.0839  1.3814  1.1507
  1.1507  0.7978  0.7978  0.8711  0.8711  0.4646  0.4646  0.7863  0.7863  0.8159
  0.8159  0.7459  0.4493  0.4493  0.6319  0.6319  0.5761  0.5260  0.2370  0.0758
  0.0758  0.0965  0.0839  0.0839  0.0772  0.0160  0.0160  0.0147  0.0539  0.0370
  0.0443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87432428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51961741
  PAW double counting   =     19421.67940007   -19090.88857173
  entropy T*S    EENTRO =        -0.53930269
  eigenvalues    EBANDS =     -2267.21825196
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49266035 eV

  energy without entropy =     -189.95335766  energy(sigma->0) =     -190.31289279


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6606: real time      1.6609
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7329: real time      1.7333

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4709607E-05  (-0.4942309E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3440476 magnetization 

 Broyden mixing:
  rms(total) = 0.48844E-02    rms(broyden)= 0.48621E-02
  rms(prec ) = 0.53946E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1923
  6.6587  6.6587  4.7344  3.7470  3.7470  2.5917  2.5917  2.1896  1.2131  1.2131
  1.3207  0.9343  0.9343  0.9532  0.9532  0.7913  0.7913  0.3927  0.3927  0.4747
  0.4747  0.8252  0.8252  0.7950  0.5923  0.5923  0.5620  0.6067  0.6067  0.2044
  0.0973  0.0973  0.0908  0.0908  0.0856  0.0762  0.0133  0.0133  0.0145  0.0536
  0.0353  0.0406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87419222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51961896
  PAW double counting   =     19421.68087666   -19090.88985642
  entropy T*S    EENTRO =        -0.53895360
  eigenvalues    EBANDS =     -2267.21893126
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49266506 eV

  energy without entropy =     -189.95371146  energy(sigma->0) =     -190.31301386


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6566: real time      1.6567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7281: real time      1.7282

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.8461393E-06  (-0.4808584E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3430503 magnetization 

 Broyden mixing:
  rms(total) = 0.41269E-02    rms(broyden)= 0.40995E-02
  rms(prec ) = 0.45788E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2232
  6.9247  6.9247  4.8605  4.2949  4.2949  2.5638  2.5638  1.8015  1.3673  1.3673
  1.3458  1.3458  0.4253  0.4253  0.8715  0.8715  0.8687  0.8687  0.8415  0.8415
  0.8045  0.8045  0.6857  0.5752  0.5879  0.5879  0.5573  0.5573  0.4774  0.4774
  0.0982  0.0982  0.1098  0.0959  0.0861  0.0861  0.0131  0.0131  0.0147  0.0691
  0.0357  0.0419  0.0535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87425849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51963965
  PAW double counting   =     19421.68893033   -19090.89833243
  entropy T*S    EENTRO =        -0.53935849
  eigenvalues    EBANDS =     -2267.21805931
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49266590 eV

  energy without entropy =     -189.95330742  energy(sigma->0) =     -190.31287974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6240: real time      1.6241
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6497: real time      1.6498

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.5406509E-05  (-0.5424538E-04)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.3430503 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5450.34411839
  -Hartree energ DENC   =    -11343.87413244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51964153
  PAW double counting   =     19421.68681754   -19090.89599858
  entropy T*S    EENTRO =        -0.53898936
  eigenvalues    EBANDS =     -2267.21878282
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49267131 eV

  energy without entropy =     -189.95368195  energy(sigma->0) =     -190.31300819


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8962       2 -81.9080       3 -81.8606       4 -81.9004       5 -81.9287
       6 -81.8651       7 -81.8054       8 -81.8006       9 -81.8402      10 -81.8132
      11 -81.8345      12 -81.8636      13 -88.6294      14 -88.5995      15 -89.6792
      16 -88.6044      17 -88.6674      18 -89.6626      19 -88.5035      20 -88.5206
      21 -89.5037      22 -88.5445      23 -88.5722      24 -89.5345      25 -89.1723
      26 -88.9362      27 -88.6423      28 -89.1513      29 -88.9150      30 -88.6360
 
 
 
 E-fermi :   2.5702     XC(G=0):  -6.8316     alpha+bet : -7.7536

 Fermi energy:         2.5701931452

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7046      2.00000
      2     -32.7003      2.00000
      3     -32.6605      2.00000
      4     -32.6538      2.00000
      5     -32.6445      2.00000
      6     -32.5729      2.00000
      7     -32.4349      2.00000
      8     -32.3784      2.00000
      9     -32.3636      2.00000
     10     -32.3010      2.00000
     11     -32.2581      2.00000
     12     -32.1779      2.00000
     13     -16.0751      2.00000
     14     -16.0088      2.00000
     15     -15.9675      2.00000
     16     -15.9292      2.00000
     17     -15.8138      2.00000
     18     -15.7618      2.00000
     19     -15.7560      2.00000
     20     -15.7383      2.00000
     21     -15.7177      2.00000
     22     -15.7027      2.00000
     23     -15.6687      2.00000
     24     -15.6145      2.00000
     25     -15.6037      2.00000
     26     -15.5851      2.00000
     27     -15.5583      2.00000
     28     -15.5436      2.00000
     29     -15.5191      2.00000
     30     -15.4850      2.00000
     31     -15.4638      2.00000
     32     -15.4573      2.00000
     33     -15.3732      2.00000
     34     -15.3623      2.00000
     35     -15.3400      2.00000
     36     -15.3287      2.00000
     37     -15.3029      2.00000
     38     -15.2916      2.00000
     39     -15.2677      2.00000
     40     -15.2498      2.00000
     41     -15.2046      2.00000
     42     -15.1945      2.00000
     43     -15.1613      2.00000
     44     -15.1129      2.00000
     45     -15.0704      2.00000
     46     -15.0276      2.00000
     47     -15.0053      2.00000
     48     -14.8335      2.00000
     49     -10.5820      2.00000
     50     -10.4084      2.00000
     51     -10.2840      2.00000
     52     -10.2214      2.00000
     53     -10.0103      2.00000
     54      -9.8623      2.00000
     55      -9.7390      2.00000
     56      -9.6788      2.00000
     57      -9.6327      2.00000
     58      -9.5395      2.00000
     59      -9.4082      2.00000
     60      -9.2339      2.00000
     61      -9.1946      2.00000
     62      -9.1422      2.00000
     63      -9.1146      2.00000
     64      -9.0905      2.00000
     65      -8.9253      2.00000
     66      -8.8624      2.00000
     67      -2.4699      2.00000
     68      -2.3471      2.00000
     69      -2.2027      2.00000
     70      -2.1019      2.00000
     71      -1.9716      2.00000
     72      -1.8763      2.00000
     73      -1.7298      2.00000
     74      -1.6757      2.00000
     75      -1.6497      2.00000
     76      -1.5796      2.00000
     77      -1.4971      2.00000
     78      -1.4242      2.00000
     79      -1.3244      2.00000
     80      -1.1803      2.00000
     81      -1.1161      2.00000
     82      -1.1013      2.00000
     83      -1.0682      2.00000
     84      -0.9612      2.00000
     85      -0.8889      2.00000
     86      -0.8556      2.00000
     87      -0.7484      2.00000
     88      -0.6972      2.00000
     89      -0.6293      2.00000
     90      -0.6161      2.00000
     91      -0.5722      2.00000
     92      -0.5297      2.00000
     93      -0.4620      2.00000
     94      -0.4587      2.00000
     95      -0.4216      2.00000
     96      -0.3301      2.00000
     97      -0.2194      2.00000
     98      -0.1903      2.00000
     99      -0.1840      2.00000
    100      -0.1281      2.00000
    101      -0.0856      2.00000
    102      -0.0502      2.00000
    103       0.0659      2.00000
    104       0.1090      2.00000
    105       0.1289      2.00000
    106       0.1586      2.00000
    107       0.2247      2.00000
    108       0.2558      2.00000
    109       0.2585      2.00000
    110       0.3180      2.00000
    111       0.3611      2.00000
    112       0.4082      2.00000
    113       0.4372      2.00000
    114       0.4953      2.00000
    115       0.5325      2.00000
    116       0.5729      2.00000
    117       0.7431      2.00000
    118       0.7538      2.00000
    119       1.1571      2.00000
    120       1.2637      2.00000
    121       2.2782      2.05879
    122       2.5352      1.29144
    123       2.5415      1.24044
    124       2.5679      1.01900
    125       2.5784      0.93082
    126       2.6209      0.58571
    127       2.6259      0.54794
    128       2.6315      0.50718
    129       2.6366      0.47099
    130       2.6415      0.43672
    131       2.6500      0.38039
    132       2.6591      0.32382
    133       2.6639      0.29529
    134       2.6677      0.27367
    135       2.6696      0.26334
    136       2.6766      0.22540
    137       2.6814      0.20158
    138       2.6861      0.17867
    139       2.6907      0.15774
    140       2.6966      0.13237
    141       2.7065      0.09340
    142       2.7081      0.08753
    143       2.7135      0.06885
    144       2.7142      0.06653
    145       2.7224      0.04125
    146       2.7249      0.03415
    147       2.7304      0.01946
    148       2.7321      0.01504
    149       2.7365      0.00458
    150       2.7415     -0.00625
    151       2.7434     -0.01020
    152       2.7533     -0.02795

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7045      2.00000
      2     -32.6976      2.00000
      3     -32.6624      2.00000
      4     -32.6541      2.00000
      5     -32.6453      2.00000
      6     -32.5729      2.00000
      7     -32.4337      2.00000
      8     -32.3786      2.00000
      9     -32.3638      2.00000
     10     -32.3024      2.00000
     11     -32.2547      2.00000
     12     -32.1816      2.00000
     13     -16.0599      2.00000
     14     -15.9987      2.00000
     15     -15.9751      2.00000
     16     -15.9417      2.00000
     17     -15.7869      2.00000
     18     -15.7532      2.00000
     19     -15.7414      2.00000
     20     -15.7261      2.00000
     21     -15.7001      2.00000
     22     -15.6625      2.00000
     23     -15.6360      2.00000
     24     -15.6199      2.00000
     25     -15.6033      2.00000
     26     -15.5786      2.00000
     27     -15.5695      2.00000
     28     -15.5584      2.00000
     29     -15.5143      2.00000
     30     -15.4882      2.00000
     31     -15.4649      2.00000
     32     -15.4342      2.00000
     33     -15.3927      2.00000
     34     -15.3639      2.00000
     35     -15.3358      2.00000
     36     -15.3204      2.00000
     37     -15.3131      2.00000
     38     -15.2978      2.00000
     39     -15.2699      2.00000
     40     -15.2531      2.00000
     41     -15.2146      2.00000
     42     -15.2021      2.00000
     43     -15.1676      2.00000
     44     -15.1288      2.00000
     45     -15.0954      2.00000
     46     -15.0558      2.00000
     47     -15.0131      2.00000
     48     -14.9057      2.00000
     49     -10.5204      2.00000
     50     -10.3999      2.00000
     51     -10.2622      2.00000
     52     -10.2175      2.00000
     53      -9.9838      2.00000
     54      -9.8814      2.00000
     55      -9.7046      2.00000
     56      -9.6521      2.00000
     57      -9.5933      2.00000
     58      -9.5144      2.00000
     59      -9.3832      2.00000
     60      -9.2777      2.00000
     61      -9.2105      2.00000
     62      -9.1678      2.00000
     63      -9.1615      2.00000
     64      -9.1017      2.00000
     65      -8.9624      2.00000
     66      -8.8930      2.00000
     67      -2.4663      2.00000
     68      -2.4007      2.00000
     69      -2.1286      2.00000
     70      -2.0961      2.00000
     71      -1.9925      2.00000
     72      -1.8423      2.00000
     73      -1.7674      2.00000
     74      -1.7072      2.00000
     75      -1.6594      2.00000
     76      -1.6196      2.00000
     77      -1.4697      2.00000
     78      -1.4001      2.00000
     79      -1.2895      2.00000
     80      -1.2566      2.00000
     81      -1.1713      2.00000
     82      -1.1306      2.00000
     83      -1.0852      2.00000
     84      -1.0075      2.00000
     85      -0.8763      2.00000
     86      -0.8389      2.00000
     87      -0.7304      2.00000
     88      -0.7151      2.00000
     89      -0.6744      2.00000
     90      -0.6489      2.00000
     91      -0.6016      2.00000
     92      -0.5411      2.00000
     93      -0.4939      2.00000
     94      -0.4536      2.00000
     95      -0.3618      2.00000
     96      -0.2900      2.00000
     97      -0.2264      2.00000
     98      -0.1909      2.00000
     99      -0.1647      2.00000
    100      -0.1151      2.00000
    101      -0.0367      2.00000
    102       0.0005      2.00000
    103       0.0251      2.00000
    104       0.0620      2.00000
    105       0.1086      2.00000
    106       0.1649      2.00000
    107       0.1863      2.00000
    108       0.2352      2.00000
    109       0.2820      2.00000
    110       0.3273      2.00000
    111       0.3549      2.00000
    112       0.4440      2.00000
    113       0.4714      2.00000
    114       0.5196      2.00000
    115       0.6153      2.00000
    116       0.6368      2.00000
    117       0.7369      2.00000
    118       0.8059      2.00000
    119       1.1145      2.00000
    120       1.2263      2.00000
    121       2.3776      2.04172
    122       2.5143      1.45332
    123       2.5292      1.33871
    124       2.5808      0.90997
    125       2.5909      0.82608
    126       2.6118      0.65604
    127       2.6223      0.57525
    128       2.6290      0.52527
    129       2.6347      0.48407
    130       2.6448      0.41480
    131       2.6529      0.36179
    132       2.6595      0.32138
    133       2.6633      0.29902
    134       2.6687      0.26805
    135       2.6759      0.22928
    136       2.6787      0.21481
    137       2.6842      0.18767
    138       2.6888      0.16614
    139       2.6902      0.16008
    140       2.6963      0.13347
    141       2.7015      0.11233
    142       2.7046      0.10065
    143       2.7084      0.08663
    144       2.7134      0.06920
    145       2.7179      0.05477
    146       2.7229      0.03971
    147       2.7262      0.03053
    148       2.7290      0.02303
    149       2.7319      0.01566
    150       2.7363      0.00504
    151       2.7384      0.00043
    152       2.7449     -0.01315

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7044      2.00000
      2     -32.6942      2.00000
      3     -32.6649      2.00000
      4     -32.6543      2.00000
      5     -32.6459      2.00000
      6     -32.5728      2.00000
      7     -32.4323      2.00000
      8     -32.3787      2.00000
      9     -32.3638      2.00000
     10     -32.3036      2.00000
     11     -32.2507      2.00000
     12     -32.1856      2.00000
     13     -16.0347      2.00000
     14     -16.0142      2.00000
     15     -15.9673      2.00000
     16     -15.9521      2.00000
     17     -15.7612      2.00000
     18     -15.7534      2.00000
     19     -15.7247      2.00000
     20     -15.6994      2.00000
     21     -15.6681      2.00000
     22     -15.6476      2.00000
     23     -15.6288      2.00000
     24     -15.6225      2.00000
     25     -15.6061      2.00000
     26     -15.5686      2.00000
     27     -15.5466      2.00000
     28     -15.5382      2.00000
     29     -15.5019      2.00000
     30     -15.4909      2.00000
     31     -15.4777      2.00000
     32     -15.4487      2.00000
     33     -15.3838      2.00000
     34     -15.3591      2.00000
     35     -15.3353      2.00000
     36     -15.3238      2.00000
     37     -15.3177      2.00000
     38     -15.2989      2.00000
     39     -15.2836      2.00000
     40     -15.2479      2.00000
     41     -15.2248      2.00000
     42     -15.2180      2.00000
     43     -15.1688      2.00000
     44     -15.1497      2.00000
     45     -15.1354      2.00000
     46     -15.1080      2.00000
     47     -15.0075      2.00000
     48     -14.9733      2.00000
     49     -10.4393      2.00000
     50     -10.4071      2.00000
     51     -10.2344      2.00000
     52     -10.2223      2.00000
     53      -9.9420      2.00000
     54      -9.9136      2.00000
     55      -9.6768      2.00000
     56      -9.6480      2.00000
     57      -9.4693      2.00000
     58      -9.4531      2.00000
     59      -9.3856      2.00000
     60      -9.3551      2.00000
     61      -9.2476      2.00000
     62      -9.2226      2.00000
     63      -9.1845      2.00000
     64      -9.1338      2.00000
     65      -8.9957      2.00000
     66      -8.9137      2.00000
     67      -2.4700      2.00000
     68      -2.4149      2.00000
     69      -2.0748      2.00000
     70      -2.0463      2.00000
     71      -1.9753      2.00000
     72      -1.9625      2.00000
     73      -1.8043      2.00000
     74      -1.7686      2.00000
     75      -1.5829      2.00000
     76      -1.5629      2.00000
     77      -1.4916      2.00000
     78      -1.4699      2.00000
     79      -1.3412      2.00000
     80      -1.3257      2.00000
     81      -1.1419      2.00000
     82      -1.1243      2.00000
     83      -1.0228      2.00000
     84      -1.0117      2.00000
     85      -0.9354      2.00000
     86      -0.8889      2.00000
     87      -0.7859      2.00000
     88      -0.7642      2.00000
     89      -0.6586      2.00000
     90      -0.6230      2.00000
     91      -0.5608      2.00000
     92      -0.5283      2.00000
     93      -0.4737      2.00000
     94      -0.4367      2.00000
     95      -0.3634      2.00000
     96      -0.3086      2.00000
     97      -0.2342      2.00000
     98      -0.2246      2.00000
     99      -0.0944      2.00000
    100      -0.0768      2.00000
    101      -0.0578      2.00000
    102       0.0043      2.00000
    103       0.0137      2.00000
    104       0.0331      2.00000
    105       0.1149      2.00000
    106       0.1509      2.00000
    107       0.1984      2.00000
    108       0.2285      2.00000
    109       0.2955      2.00000
    110       0.3144      2.00000
    111       0.3707      2.00000
    112       0.4316      2.00000
    113       0.5014      2.00000
    114       0.5481      2.00000
    115       0.6708      2.00000
    116       0.6925      2.00000
    117       0.7805      2.00000
    118       0.8157      2.00000
    119       1.1119      2.00000
    120       1.1715      2.00000
    121       2.4748      1.71428
    122       2.4847      1.65515
    123       2.5610      1.07774
    124       2.5630      1.06047
    125       2.6011      0.74189
    126       2.6086      0.68139
    127       2.6167      0.61830
    128       2.6185      0.60433
    129       2.6382      0.45948
    130       2.6400      0.44732
    131       2.6500      0.38036
    132       2.6513      0.37238
    133       2.6623      0.30487
    134       2.6662      0.28198
    135       2.6746      0.23592
    136       2.6750      0.23402
    137       2.6868      0.17550
    138       2.6894      0.16368
    139       2.6973      0.12946
    140       2.7018      0.11118
    141       2.7020      0.11050
    142       2.7057      0.09642
    143       2.7090      0.08431
    144       2.7122      0.07319
    145       2.7140      0.06732
    146       2.7176      0.05565
    147       2.7204      0.04707
    148       2.7216      0.04345
    149       2.7295      0.02168
    150       2.7315      0.01671
    151       2.7405     -0.00413
    152       2.7449     -0.01316

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7046      2.00000
      2     -32.7003      2.00000
      3     -32.6605      2.00000
      4     -32.6538      2.00000
      5     -32.6445      2.00000
      6     -32.5729      2.00000
      7     -32.4349      2.00000
      8     -32.3784      2.00000
      9     -32.3636      2.00000
     10     -32.3010      2.00000
     11     -32.2582      2.00000
     12     -32.1779      2.00000
     13     -16.0753      2.00000
     14     -16.0081      2.00000
     15     -15.9668      2.00000
     16     -15.9295      2.00000
     17     -15.7956      2.00000
     18     -15.7663      2.00000
     19     -15.7645      2.00000
     20     -15.7531      2.00000
     21     -15.7228      2.00000
     22     -15.6990      2.00000
     23     -15.6684      2.00000
     24     -15.6224      2.00000
     25     -15.5973      2.00000
     26     -15.5611      2.00000
     27     -15.5494      2.00000
     28     -15.5387      2.00000
     29     -15.5173      2.00000
     30     -15.4971      2.00000
     31     -15.4835      2.00000
     32     -15.4663      2.00000
     33     -15.4006      2.00000
     34     -15.3478      2.00000
     35     -15.3314      2.00000
     36     -15.3156      2.00000
     37     -15.3038      2.00000
     38     -15.2856      2.00000
     39     -15.2674      2.00000
     40     -15.2475      2.00000
     41     -15.2066      2.00000
     42     -15.1927      2.00000
     43     -15.1490      2.00000
     44     -15.1197      2.00000
     45     -15.0676      2.00000
     46     -15.0363      2.00000
     47     -15.0089      2.00000
     48     -14.8336      2.00000
     49     -10.5570      2.00000
     50     -10.4340      2.00000
     51     -10.3006      2.00000
     52     -10.2132      2.00000
     53     -10.0026      2.00000
     54      -9.8664      2.00000
     55      -9.7418      2.00000
     56      -9.7077      2.00000
     57      -9.5806      2.00000
     58      -9.5420      2.00000
     59      -9.4090      2.00000
     60      -9.2344      2.00000
     61      -9.1950      2.00000
     62      -9.1647      2.00000
     63      -9.1296      2.00000
     64      -9.0594      2.00000
     65      -8.9246      2.00000
     66      -8.8675      2.00000
     67      -2.4753      2.00000
     68      -2.3369      2.00000
     69      -2.1994      2.00000
     70      -2.1025      2.00000
     71      -1.9454      2.00000
     72      -1.8784      2.00000
     73      -1.7473      2.00000
     74      -1.7126      2.00000
     75      -1.6690      2.00000
     76      -1.5309      2.00000
     77      -1.4047      2.00000
     78      -1.3766      2.00000
     79      -1.3478      2.00000
     80      -1.3359      2.00000
     81      -1.1570      2.00000
     82      -1.1092      2.00000
     83      -1.0059      2.00000
     84      -0.9872      2.00000
     85      -0.9270      2.00000
     86      -0.8430      2.00000
     87      -0.7637      2.00000
     88      -0.7559      2.00000
     89      -0.6576      2.00000
     90      -0.6187      2.00000
     91      -0.5421      2.00000
     92      -0.4940      2.00000
     93      -0.4248      2.00000
     94      -0.4136      2.00000
     95      -0.3408      2.00000
     96      -0.2647      2.00000
     97      -0.2633      2.00000
     98      -0.2065      2.00000
     99      -0.1524      2.00000
    100      -0.1479      2.00000
    101      -0.0576      2.00000
    102       0.0098      2.00000
    103       0.0478      2.00000
    104       0.0678      2.00000
    105       0.0847      2.00000
    106       0.1627      2.00000
    107       0.2048      2.00000
    108       0.2195      2.00000
    109       0.2475      2.00000
    110       0.2943      2.00000
    111       0.3940      2.00000
    112       0.3968      2.00000
    113       0.4430      2.00000
    114       0.4603      2.00000
    115       0.5343      2.00000
    116       0.6124      2.00000
    117       0.7435      2.00000
    118       0.7564      2.00000
    119       1.1676      2.00000
    120       1.2391      2.00000
    121       2.2794      2.05931
    122       2.5326      1.31162
    123       2.5358      1.28656
    124       2.5749      0.96032
    125       2.5837      0.88635
    126       2.6243      0.56052
    127       2.6275      0.53626
    128       2.6313      0.50837
    129       2.6378      0.46249
    130       2.6454      0.41087
    131       2.6494      0.38411
    132       2.6570      0.33645
    133       2.6602      0.31699
    134       2.6676      0.27405
    135       2.6694      0.26390
    136       2.6751      0.23322
    137       2.6818      0.19952
    138       2.6864      0.17736
    139       2.6908      0.15723
    140       2.7000      0.11857
    141       2.7054      0.09744
    142       2.7079      0.08852
    143       2.7146      0.06526
    144       2.7181      0.05422
    145       2.7214      0.04415
    146       2.7243      0.03579
    147       2.7254      0.03262
    148       2.7325      0.01414
    149       2.7376      0.00216
    150       2.7410     -0.00512
    151       2.7445     -0.01221
    152       2.7489     -0.02051

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7044      2.00000
      2     -32.6976      2.00000
      3     -32.6624      2.00000
      4     -32.6541      2.00000
      5     -32.6453      2.00000
      6     -32.5729      2.00000
      7     -32.4336      2.00000
      8     -32.3786      2.00000
      9     -32.3637      2.00000
     10     -32.3023      2.00000
     11     -32.2546      2.00000
     12     -32.1816      2.00000
     13     -16.0599      2.00000
     14     -15.9979      2.00000
     15     -15.9749      2.00000
     16     -15.9419      2.00000
     17     -15.7754      2.00000
     18     -15.7577      2.00000
     19     -15.7467      2.00000
     20     -15.7258      2.00000
     21     -15.6905      2.00000
     22     -15.6820      2.00000
     23     -15.6491      2.00000
     24     -15.6174      2.00000
     25     -15.5952      2.00000
     26     -15.5847      2.00000
     27     -15.5589      2.00000
     28     -15.5454      2.00000
     29     -15.5116      2.00000
     30     -15.4893      2.00000
     31     -15.4712      2.00000
     32     -15.4497      2.00000
     33     -15.3885      2.00000
     34     -15.3755      2.00000
     35     -15.3307      2.00000
     36     -15.3180      2.00000
     37     -15.3021      2.00000
     38     -15.2945      2.00000
     39     -15.2710      2.00000
     40     -15.2482      2.00000
     41     -15.2148      2.00000
     42     -15.2033      2.00000
     43     -15.1584      2.00000
     44     -15.1326      2.00000
     45     -15.0983      2.00000
     46     -15.0604      2.00000
     47     -15.0155      2.00000
     48     -14.9056      2.00000
     49     -10.5043      2.00000
     50     -10.4139      2.00000
     51     -10.2712      2.00000
     52     -10.2136      2.00000
     53      -9.9819      2.00000
     54      -9.8873      2.00000
     55      -9.7017      2.00000
     56      -9.6724      2.00000
     57      -9.5578      2.00000
     58      -9.5190      2.00000
     59      -9.3724      2.00000
     60      -9.2790      2.00000
     61      -9.2362      2.00000
     62      -9.1860      2.00000
     63      -9.1355      2.00000
     64      -9.0958      2.00000
     65      -8.9637      2.00000
     66      -8.8956      2.00000
     67      -2.4741      2.00000
     68      -2.3951      2.00000
     69      -2.1130      2.00000
     70      -2.0967      2.00000
     71      -1.9759      2.00000
     72      -1.8399      2.00000
     73      -1.7903      2.00000
     74      -1.7565      2.00000
     75      -1.6773      2.00000
     76      -1.5310      2.00000
     77      -1.4546      2.00000
     78      -1.3968      2.00000
     79      -1.3186      2.00000
     80      -1.2777      2.00000
     81      -1.1957      2.00000
     82      -1.1595      2.00000
     83      -1.0695      2.00000
     84      -0.9686      2.00000
     85      -0.8763      2.00000
     86      -0.8649      2.00000
     87      -0.7655      2.00000
     88      -0.7103      2.00000
     89      -0.6821      2.00000
     90      -0.6314      2.00000
     91      -0.6092      2.00000
     92      -0.5652      2.00000
     93      -0.4411      2.00000
     94      -0.4036      2.00000
     95      -0.3427      2.00000
     96      -0.2564      2.00000
     97      -0.2282      2.00000
     98      -0.2220      2.00000
     99      -0.1717      2.00000
    100      -0.1301      2.00000
    101      -0.0790      2.00000
    102      -0.0129      2.00000
    103       0.0437      2.00000
    104       0.0996      2.00000
    105       0.1346      2.00000
    106       0.1508      2.00000
    107       0.2147      2.00000
    108       0.2584      2.00000
    109       0.2771      2.00000
    110       0.3100      2.00000
    111       0.3678      2.00000
    112       0.3869      2.00000
    113       0.4489      2.00000
    114       0.4902      2.00000
    115       0.6180      2.00000
    116       0.6474      2.00000
    117       0.7268      2.00000
    118       0.8091      2.00000
    119       1.1403      2.00000
    120       1.2226      2.00000
    121       2.3780      2.04111
    122       2.5174      1.43005
    123       2.5274      1.35336
    124       2.5811      0.90775
    125       2.5917      0.81890
    126       2.6125      0.65104
    127       2.6257      0.55007
    128       2.6296      0.52097
    129       2.6338      0.49062
    130       2.6510      0.37432
    131       2.6521      0.36719
    132       2.6597      0.32025
    133       2.6614      0.30986
    134       2.6694      0.26407
    135       2.6737      0.24097
    136       2.6790      0.21356
    137       2.6829      0.19416
    138       2.6880      0.17011
    139       2.6934      0.14563
    140       2.6991      0.12219
    141       2.7016      0.11201
    142       2.7045      0.10093
    143       2.7115      0.07556
    144       2.7132      0.06984
    145       2.7195      0.04986
    146       2.7220      0.04232
    147       2.7236      0.03767
    148       2.7271      0.02797
    149       2.7286      0.02406
    150       2.7333      0.01212
    151       2.7394     -0.00191
    152       2.7497     -0.02195

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7043      2.00000
      2     -32.6942      2.00000
      3     -32.6649      2.00000
      4     -32.6542      2.00000
      5     -32.6459      2.00000
      6     -32.5728      2.00000
      7     -32.4323      2.00000
      8     -32.3787      2.00000
      9     -32.3638      2.00000
     10     -32.3036      2.00000
     11     -32.2507      2.00000
     12     -32.1856      2.00000
     13     -16.0345      2.00000
     14     -16.0137      2.00000
     15     -15.9677      2.00000
     16     -15.9518      2.00000
     17     -15.7604      2.00000
     18     -15.7524      2.00000
     19     -15.7168      2.00000
     20     -15.6954      2.00000
     21     -15.6707      2.00000
     22     -15.6541      2.00000
     23     -15.6439      2.00000
     24     -15.6210      2.00000
     25     -15.6072      2.00000
     26     -15.5677      2.00000
     27     -15.5639      2.00000
     28     -15.5208      2.00000
     29     -15.4946      2.00000
     30     -15.4924      2.00000
     31     -15.4822      2.00000
     32     -15.4509      2.00000
     33     -15.3679      2.00000
     34     -15.3577      2.00000
     35     -15.3342      2.00000
     36     -15.3243      2.00000
     37     -15.3206      2.00000
     38     -15.2950      2.00000
     39     -15.2876      2.00000
     40     -15.2479      2.00000
     41     -15.2236      2.00000
     42     -15.2223      2.00000
     43     -15.1648      2.00000
     44     -15.1533      2.00000
     45     -15.1367      2.00000
     46     -15.1069      2.00000
     47     -15.0092      2.00000
     48     -14.9740      2.00000
     49     -10.4384      2.00000
     50     -10.4059      2.00000
     51     -10.2346      2.00000
     52     -10.2229      2.00000
     53      -9.9451      2.00000
     54      -9.9160      2.00000
     55      -9.6768      2.00000
     56      -9.6499      2.00000
     57      -9.4558      2.00000
     58      -9.4479      2.00000
     59      -9.3891      2.00000
     60      -9.3449      2.00000
     61      -9.2778      2.00000
     62      -9.2357      2.00000
     63      -9.1656      2.00000
     64      -9.1234      2.00000
     65      -8.9987      2.00000
     66      -8.9159      2.00000
     67      -2.4741      2.00000
     68      -2.4176      2.00000
     69      -2.0882      2.00000
     70      -2.0589      2.00000
     71      -1.9543      2.00000
     72      -1.9465      2.00000
     73      -1.7960      2.00000
     74      -1.7625      2.00000
     75      -1.5974      2.00000
     76      -1.5802      2.00000
     77      -1.4509      2.00000
     78      -1.4353      2.00000
     79      -1.3615      2.00000
     80      -1.3446      2.00000
     81      -1.1862      2.00000
     82      -1.1354      2.00000
     83      -0.9801      2.00000
     84      -0.9517      2.00000
     85      -0.9115      2.00000
     86      -0.8796      2.00000
     87      -0.8602      2.00000
     88      -0.8371      2.00000
     89      -0.6793      2.00000
     90      -0.6631      2.00000
     91      -0.5294      2.00000
     92      -0.5016      2.00000
     93      -0.4489      2.00000
     94      -0.4282      2.00000
     95      -0.3536      2.00000
     96      -0.3247      2.00000
     97      -0.2153      2.00000
     98      -0.1994      2.00000
     99      -0.1052      2.00000
    100      -0.0907      2.00000
    101      -0.0841      2.00000
    102      -0.0062      2.00000
    103       0.0523      2.00000
    104       0.0708      2.00000
    105       0.0854      2.00000
    106       0.1413      2.00000
    107       0.2233      2.00000
    108       0.2336      2.00000
    109       0.3139      2.00000
    110       0.3480      2.00000
    111       0.3748      2.00000
    112       0.4303      2.00000
    113       0.4404      2.00000
    114       0.4916      2.00000
    115       0.6790      2.00000
    116       0.6986      2.00000
    117       0.7853      2.00000
    118       0.8170      2.00000
    119       1.1159      2.00000
    120       1.1781      2.00000
    121       2.4776      1.69806
    122       2.4899      1.62240
    123       2.5582      1.10149
    124       2.5592      1.09297
    125       2.5976      0.77048
    126       2.6110      0.66279
    127       2.6177      0.61006
    128       2.6231      0.56942
    129       2.6392      0.45311
    130       2.6396      0.44996
    131       2.6467      0.40199
    132       2.6536      0.35740
    133       2.6629      0.30145
    134       2.6677      0.27353
    135       2.6716      0.25201
    136       2.6772      0.22276
    137       2.6890      0.16558
    138       2.6931      0.14727
    139       2.6973      0.12953
    140       2.6979      0.12673
    141       2.7026      0.10802
    142       2.7060      0.09538
    143       2.7088      0.08528
    144       2.7140      0.06729
    145       2.7164      0.05964
    146       2.7184      0.05332
    147       2.7232      0.03883
    148       2.7261      0.03068
    149       2.7269      0.02857
    150       2.7290      0.02286
    151       2.7393     -0.00149
    152       2.7419     -0.00713


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.378 -18.253   0.054  -0.117   0.046  -0.033   0.070  -0.028
-18.253   9.386  -0.026   0.056  -0.022   0.020  -0.043   0.017
  0.054  -0.026  13.405   0.001   0.002  -6.390  -0.001  -0.001
 -0.117   0.056   0.001  13.397   0.000  -0.001  -6.372  -0.002
  0.046  -0.022   0.002   0.000  13.394  -0.001  -0.002  -6.376
 -0.033   0.020  -6.390  -0.001  -0.001  14.262   0.002   0.003
  0.070  -0.043  -0.001  -6.372  -0.002   0.002  14.245   0.001
 -0.028   0.017  -0.001  -0.002  -6.376   0.003   0.001  14.246
  0.003  -0.000   0.017  -0.001   0.016  -0.008   0.000  -0.008
  0.001  -0.000  -0.035   0.017  -0.001   0.015  -0.009   0.000
 -0.000   0.000  -0.010  -0.045  -0.009   0.005   0.019   0.004
 -0.000  -0.000  -0.001   0.014  -0.037   0.000  -0.007   0.016
 -0.004   0.001  -0.018  -0.001   0.013   0.009   0.000  -0.006
 -0.005  -0.000  -0.032   0.002  -0.031   0.016  -0.001   0.017
 -0.002   0.000   0.067  -0.032   0.002  -0.033   0.018  -0.001
  0.002  -0.001   0.019   0.085   0.018  -0.011  -0.041  -0.008
 -0.000   0.000   0.002  -0.027   0.070  -0.001   0.014  -0.034
  0.009  -0.002   0.034   0.001  -0.025  -0.019  -0.000   0.012
  0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.001  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.003  -0.001   0.000  -0.009  -0.002   0.001   0.001   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.001   0.003  -0.001   0.000
  0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.001  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.000   0.000  -0.009  -0.002   0.001   0.001   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.034   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.034   0.578   0.012  -0.137   0.040  -0.002   0.025  -0.007  -0.021  -0.045  -0.071   0.042  -0.043  -0.004  -0.010  -0.011
  0.003   0.012   2.022  -0.003  -0.008  -0.007   0.002   0.005   0.016  -0.078   0.012  -0.033   0.016  -0.001  -0.006   0.003
 -0.008  -0.137  -0.003   2.005   0.003   0.002   0.004  -0.002  -0.032   0.012  -0.084  -0.002   0.000  -0.004  -0.001  -0.006
  0.004   0.040  -0.008   0.003   2.020   0.005  -0.002  -0.006   0.008  -0.032  -0.034  -0.075   0.037  -0.001  -0.004  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.006   0.020  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.025   0.002   0.004  -0.002  -0.001   0.004   0.001   0.012  -0.007   0.020   0.003  -0.000   0.002  -0.001   0.003
  0.002  -0.007   0.005  -0.002  -0.006  -0.001   0.001   0.006  -0.003   0.012   0.012   0.018  -0.010  -0.000   0.002   0.002
  0.008  -0.021   0.016  -0.032   0.008  -0.006   0.012  -0.003   0.349  -0.044   0.114   0.023   0.013   0.051  -0.008   0.019
  0.004  -0.045  -0.078   0.012  -0.032   0.020  -0.007   0.012  -0.044   0.343  -0.042   0.108   0.050  -0.008   0.051  -0.006
  0.012  -0.071   0.012  -0.084  -0.034  -0.005   0.020   0.012   0.114  -0.042   0.327   0.026   0.034   0.020  -0.006   0.045
 -0.005   0.042  -0.033  -0.002  -0.075   0.012   0.003   0.018   0.023   0.108   0.026   0.309   0.061   0.002   0.018   0.004
  0.001  -0.043   0.016   0.000   0.037  -0.004  -0.000  -0.010   0.013   0.050   0.034   0.061   0.474   0.003   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.008   0.020   0.002   0.003   0.008  -0.001   0.003
  0.001  -0.010  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.008   0.051  -0.006   0.018   0.010  -0.001   0.008  -0.001
  0.001  -0.011   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.045   0.004   0.005   0.003  -0.001   0.007
 -0.000   0.006  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.002   0.018   0.004   0.045   0.011   0.000   0.003   0.001
 -0.002  -0.007   0.004   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.001   0.002   0.001
 -0.013   0.070  -0.024   0.026  -0.078   0.017  -0.013   0.011  -0.106   0.041  -0.153  -0.111  -0.270  -0.016   0.004  -0.022
  0.033  -0.403  -0.006  -0.019  -0.005   0.019  -0.031  -0.001  -0.301   0.122  -0.145   0.020   0.064  -0.047   0.023  -0.022
 -0.006   0.197  -0.148  -0.030   0.078   0.022   0.016  -0.039   0.043  -0.367   0.046  -0.234  -0.249   0.007  -0.062   0.008
  0.002   0.085   0.027  -0.147  -0.020  -0.010   0.017  -0.000   0.151  -0.038  -0.107  -0.054  -0.042   0.023  -0.008  -0.016
  0.022  -0.213   0.081   0.057  -0.127  -0.040  -0.010   0.014  -0.044  -0.245   0.004  -0.368  -0.271  -0.005  -0.039   0.001
  0.002   0.040   0.059   0.002   0.075  -0.027   0.005  -0.026   0.058  -0.247  -0.009  -0.196  -0.223   0.009  -0.041  -0.001
 -0.019  -0.000   0.135   0.036   0.001  -0.031  -0.019   0.000  -0.169   0.187  -0.148   0.042   0.448  -0.029   0.032  -0.020
  0.014  -0.052   0.042  -0.029   0.091  -0.024   0.014  -0.015   0.160  -0.026   0.158   0.128   0.287   0.021  -0.003   0.024
 -0.036   0.439   0.009   0.010  -0.001  -0.020   0.035   0.004   0.324  -0.150   0.174  -0.024  -0.063   0.053  -0.026   0.025
  0.007  -0.208   0.175   0.038  -0.094  -0.030  -0.019   0.045  -0.016   0.437  -0.079   0.273   0.255  -0.006   0.072  -0.011
 -0.002  -0.073  -0.028   0.163   0.026   0.010  -0.021  -0.002  -0.177   0.047   0.135   0.052   0.035  -0.026   0.010   0.021
 -0.024   0.244  -0.095  -0.061   0.144   0.044   0.011  -0.018   0.071   0.272  -0.044   0.424   0.305   0.007   0.043  -0.004
 -0.002  -0.037  -0.067   0.002  -0.088   0.030  -0.006   0.030  -0.048   0.295  -0.003   0.234   0.229  -0.008   0.048  -0.000
  0.019   0.000  -0.152  -0.042  -0.004   0.036   0.021   0.001   0.218  -0.206   0.148  -0.029  -0.545   0.034  -0.036   0.022


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0436: real time      0.0436
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7597: real time      0.7597
    STRESS:  cpu time      1.0807: real time      1.0810
    FORCOR:  cpu time      0.0210: real time      0.0210
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0020: real time      0.0020
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4280.91681  3913.90209-13645.20816    -9.30257   -20.15640   245.83102
  Hartree  9182.94659  8781.65482 -6620.63487    -4.78845   -13.96473   104.25094
  E(xc)   -1030.06949 -1030.10580 -1033.50038    -0.08538    -0.05640     0.85509
  Local  -18415.09594-17640.46518 15332.67428    14.78329    33.81235  -349.64632
  n-local  2080.68848  2082.96757  2093.65229     0.23042     0.36672    -5.29962
  augment  -541.62217  -539.43335  -537.38465     0.24709     0.15307    -0.27288
  Kinetic  3918.02511  3898.65407  3888.61482    -0.52790     0.03859     8.89279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.49997   -19.11512    -8.07602     0.55651     0.19320     4.61102
  in kB     -13.40901   -24.41101   -10.31350     0.71069     0.24673     5.88852
  external pressure =      -16.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.610E+02 -.106E+03 0.612E+03   0.587E+02 0.103E+03 -.606E+03   0.201E+01 0.292E+01 -.525E+01   0.947E-03 0.401E-02 -.636E-02
   -.985E+02 -.208E+03 -.584E+03   0.950E+02 0.207E+03 0.579E+03   0.352E+01 0.125E+01 0.499E+01   0.797E-03 0.342E-02 0.107E-01
   0.977E+02 -.137E+03 -.333E+02   -.954E+02 0.138E+03 0.297E+02   -.231E+01 -.516E+00 0.331E+01   -.151E-02 -.525E-02 0.483E-02
   -.575E+02 0.912E+02 0.599E+03   0.549E+02 -.891E+02 -.593E+03   0.228E+01 -.259E+01 -.488E+01   -.100E-02 0.269E-03 0.176E-01
   -.916E+02 0.180E+03 -.594E+03   0.879E+02 -.180E+03 0.588E+03   0.373E+01 -.334E+00 0.530E+01   0.457E-02 0.220E-01 0.232E-01
   0.981E+02 0.131E+03 -.322E+02   -.956E+02 -.132E+03 0.289E+02   -.270E+01 0.111E+01 0.297E+01   0.115E-02 -.108E-01 0.348E-01
   0.156E+02 -.133E+02 0.654E+03   -.147E+02 0.121E+02 -.648E+03   -.889E+00 0.708E+00 -.528E+01   -.104E-02 -.142E-01 -.120E-02
   0.522E+01 0.615E+02 -.503E+03   -.528E+01 -.598E+02 0.500E+03   -.724E-01 -.140E+01 0.332E+01   -.186E-02 -.259E-01 0.100E-01
   0.194E+02 0.252E+02 -.447E+02   -.198E+02 -.241E+02 0.415E+02   0.423E+00 -.150E+01 0.348E+01   -.495E-02 0.278E-01 0.140E-01
   0.245E+02 0.462E+02 0.641E+03   -.234E+02 -.448E+02 -.635E+03   -.119E+01 -.111E+01 -.475E+01   0.109E-02 -.104E-01 0.328E-02
   0.853E+01 -.312E+02 -.512E+03   -.818E+01 0.296E+02 0.508E+03   -.479E+00 0.128E+01 0.427E+01   0.821E-02 -.435E-01 0.165E-01
   0.991E+01 -.435E+02 -.736E+02   -.104E+02 0.428E+02 0.713E+02   0.574E+00 0.958E+00 0.218E+01   0.432E-02 0.234E-01 0.169E-01
   0.681E+01 -.529E+02 0.363E+03   -.585E+01 0.536E+02 -.362E+03   -.580E+00 -.115E+01 -.149E+01   -.888E-03 0.843E-02 -.516E-02
   0.186E+02 -.791E+02 -.342E+03   -.189E+02 0.785E+02 0.341E+03   0.423E+00 0.374E+00 0.181E+00   -.178E-02 0.143E-01 0.922E-02
   0.151E+02 0.427E+01 0.301E+02   -.151E+02 -.436E+01 -.298E+02   -.174E+00 -.562E-01 -.918E-01   -.320E-03 -.117E-01 0.765E-02
   0.251E+02 0.428E+02 0.358E+03   -.235E+02 -.437E+02 -.357E+03   -.156E+01 0.146E+01 -.137E+01   -.160E-03 0.737E-02 -.184E-02
   0.492E+01 0.690E+02 -.342E+03   -.550E+01 -.686E+02 0.341E+03   0.713E+00 0.178E+00 0.679E+00   0.913E-02 0.395E-01 0.152E-01
   0.525E+01 0.145E+02 0.237E+02   -.520E+01 -.143E+02 -.231E+02   -.193E-01 -.324E+00 -.852E+00   0.135E-02 -.886E-02 0.908E-02
   0.523E+02 0.417E+02 0.337E+03   -.533E+02 -.413E+02 -.337E+03   0.144E+01 0.103E+00 0.568E+00   0.219E-03 0.185E-02 -.233E-04
   0.945E+02 0.970E+02 -.351E+03   -.947E+02 -.977E+02 0.352E+03   0.854E+00 0.863E+00 -.116E+01   0.261E-01 -.170E-01 -.230E-02
   -.351E+02 0.427E+02 0.141E+02   0.356E+02 -.434E+02 -.141E+02   -.687E+00 0.886E+00 -.343E+00   0.836E-02 -.217E-01 0.405E-01
   0.544E+02 -.427E+02 0.342E+03   -.554E+02 0.423E+02 -.342E+03   0.137E+01 -.147E+00 0.265E+00   -.198E-02 0.338E-02 -.557E-02
   0.112E+03 -.108E+03 -.357E+03   -.111E+03 0.108E+03 0.357E+03   -.392E+00 -.654E+00 -.942E+00   -.203E-02 -.352E-02 0.588E-02
   -.287E+02 -.458E+02 0.315E+02   0.292E+02 0.463E+02 -.316E+02   -.612E+00 -.558E+00 0.178E+00   0.396E-03 -.627E-02 0.318E-02
   -.568E+02 -.553E+02 -.725E+02   0.567E+02 0.546E+02 0.726E+02   0.888E-01 0.676E+00 -.124E+00   0.200E-02 0.565E-02 0.439E-02
   -.262E+02 -.493E+02 0.299E+03   0.268E+02 0.500E+02 -.299E+03   -.127E+01 -.128E+01 -.983E+00   0.752E-03 -.436E-02 -.277E-02
   -.817E+02 -.715E+02 -.344E+03   0.806E+02 0.708E+02 0.343E+03   0.149E+01 0.743E+00 -.639E-01   0.225E-02 -.980E-02 0.275E-02
   -.466E+02 0.343E+02 -.790E+02   0.466E+02 -.338E+02 0.789E+02   -.509E-01 -.316E+00 0.188E+00   -.169E-01 0.154E-01 0.285E-01
   -.260E+02 0.566E+02 0.294E+03   0.267E+02 -.573E+02 -.293E+03   -.128E+01 0.124E+01 -.886E+00   -.367E-03 -.470E-02 0.236E-02
   -.631E+02 0.105E+03 -.337E+03   0.626E+02 -.104E+03 0.337E+03   0.579E+00 -.203E+01 0.375E+00   -.989E-02 -.273E-01 -.454E-02
 -----------------------------------------------------------------------------------------------
   -.527E+01 -.724E+00 -.403E+01   0.213E-13 0.426E-13 -.568E-13   0.524E+01 0.774E+00 0.377E+01   0.269E-01 -.485E-01 0.251E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.251996      0.569796      0.550617
      1.64688      4.24939      4.50110        -0.016517     -0.199971      0.073873
      5.59430      3.26012      2.37419        -0.006064     -0.043850     -0.266072
      5.59290     10.85131      0.43811        -0.329306     -0.521911      0.760114
      5.25259     10.92531      4.54859        -0.041350      0.378781     -0.174033
      1.89088     12.07431      2.39802        -0.135984      0.072202     -0.270995
      0.94817      0.63679      0.43811        -0.013240     -0.502165      0.691739
      0.53798      0.62316      4.32601        -0.133296      0.286799      0.234542
      6.38331      7.22622      2.21713         0.062007     -0.400257      0.364989
      4.66562     14.69641      0.43811        -0.099997      0.317335      0.887736
      4.25959     14.76730      4.33511        -0.126616     -0.392093      0.360547
      2.61062      8.10304      2.33033         0.118906      0.236462     -0.093546
      1.06958      7.21918      0.43811         0.381513     -0.406940     -0.364340
      0.83146      6.82413      4.20586         0.067525     -0.237838     -0.072174
      6.14600      0.49514      2.30287        -0.195584     -0.158282      0.150250
      4.78703      8.11402      0.43811        -0.023052      0.513744     -0.385504
      4.58833      8.28910      4.17631         0.142110      0.628110      0.232804
      2.40102     14.89560      2.38096         0.024581     -0.116762     -0.179470
      2.71433     10.43072      0.43811         0.505694      0.587885      0.458667
      2.80255     12.19086      5.17905         0.675310      0.150769     -0.726860
      4.74700     12.55212      2.40811        -0.211927      0.180699     -0.222257
      6.43178      4.90248      0.43811         0.442729     -0.560968      0.334920
      6.66058      3.07443      5.12953         0.097743     -0.185593     -0.588819
      1.00849      2.73457      2.30730        -0.137540      0.003731      0.054116
      3.55033      5.25614      2.58321        -0.007630     -0.018993     -0.049652
      3.75909      2.19525      0.43811        -0.572411     -0.563374     -0.785029
      2.69343      1.62870      5.55084         0.431818      0.080887     -0.327255
      7.30648     10.00785      2.57779        -0.108190      0.120917      0.105213
      0.04164     13.13795      0.43811        -0.599726      0.529553     -0.724360
     -0.91926     13.85029      5.41662         0.060491     -0.348673     -0.029760
 -----------------------------------------------------------------------------------
    total drift:                                0.002495      0.001842     -0.006079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.49267131 eV

  energy  without entropy=     -189.95368195  energy(sigma->0) =     -190.31300819
 
 d Force = 0.4936855E-01[-0.369E-01, 0.136E+00]  d Energy = 0.3953762E-01 0.983E-02
 d Force =-0.5297786E+02[-0.564E+02,-0.496E+02]  d Ewald  =-0.5306030E+02 0.824E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0255: real time      0.0255


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -10.49997      0.55651      4.61102
      0.55651    -19.11512      0.19320
      4.61102      0.19320     -8.07602
  FORCES: max atom, RMS     1.003544    0.360678
  FORCE total and by dimension    1.975517    0.726860
  Stress total and by dimension   24.167677   19.115124


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0081
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1954: real time      0.1954
     LOOP+:  cpu time    146.6601: real time    147.5764


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0216
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8961: real time      1.8969
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9684: real time      1.9698

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.7097764E-01  (-0.1161893E+01)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3173953 magnetization 

 Broyden mixing:
  rms(total) = 0.21562E+00    rms(broyden)= 0.21560E+00
  rms(prec ) = 0.21932E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.06872122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.48476063
  PAW double counting   =     19421.69340796   -19090.90302858
  entropy T*S    EENTRO =        -0.54521181
  eigenvalues    EBANDS =     -2266.99789010
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.42168826 eV

  energy without entropy =     -189.87647645  energy(sigma->0) =     -190.23995099


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0211
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7279: real time      2.7285
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0452
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.7984: real time      2.8007

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.1897078E+00  (-0.1449215E+00)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.2471472 magnetization 

 Broyden mixing:
  rms(total) = 0.80306E+00    rms(broyden)= 0.80298E+00
  rms(prec ) = 0.11275E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0994
  0.0994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.85438389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.48837689
  PAW double counting   =     19436.02410193   -19105.24771678
  entropy T*S    EENTRO =        -0.53531149
  eigenvalues    EBANDS =     -2266.40145757
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.61139605 eV

  energy without entropy =     -190.07608456  energy(sigma->0) =     -190.43295889


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.2011: real time      3.2045
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2700: real time      3.2738

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.2093411E+00  (-0.2615451E+00)
 number of electron     252.0000002 magnetization 
 augmentation part      -27.9997179 magnetization 

 Broyden mixing:
  rms(total) = 0.15781E+01    rms(broyden)= 0.15779E+01
  rms(prec ) = 0.22490E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1316
  0.2426  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.47900073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49058507
  PAW double counting   =     19435.90070252   -19105.13546732
  entropy T*S    EENTRO =        -0.41130762
  eigenvalues    EBANDS =     -2267.10124389
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.82073712 eV

  energy without entropy =     -190.40942950  energy(sigma->0) =     -190.68363458


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0203
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time      3.0626: real time      3.0642
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1340: real time      3.1361

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.1779943E+00  (-0.4032953E+00)
 number of electron     252.0000006 magnetization 
 augmentation part      -27.9873106 magnetization 

 Broyden mixing:
  rms(total) = 0.18289E+01    rms(broyden)= 0.18286E+01
  rms(prec ) = 0.25011E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2061
  0.5681  0.0322  0.0180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.32306714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49824571
  PAW double counting   =     19435.98766127   -19105.28565216
  entropy T*S    EENTRO =        -0.32669862
  eigenvalues    EBANDS =     -2267.46421537
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.99873145 eV

  energy without entropy =     -190.67203283  energy(sigma->0) =     -190.88983191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.8477: real time      2.8491
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9184: real time      2.9201

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.9367940E-02  (-0.5304118E+00)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.1080890 magnetization 

 Broyden mixing:
  rms(total) = 0.14970E+01    rms(broyden)= 0.14966E+01
  rms(prec ) = 0.19771E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2138
  0.7616  0.0380  0.0380  0.0176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.59352355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51622415
  PAW double counting   =     19436.35072344   -19105.77306288
  entropy T*S    EENTRO =        -0.37667166
  eigenvalues    EBANDS =     -2267.04678374
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.00809939 eV

  energy without entropy =     -190.63142773  energy(sigma->0) =     -190.88254217


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0193: real time      0.0196
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8559: real time      2.8577
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9262: real time      2.9284

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.4379936E+00  (-0.2526743E+00)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.4908091 magnetization 

 Broyden mixing:
  rms(total) = 0.74100E+00    rms(broyden)= 0.74059E+00
  rms(prec ) = 0.10232E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1791
  0.7689  0.0175  0.0377  0.0377  0.0337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11327.83658279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.53063902
  PAW double counting   =     19436.67486914   -19106.18683138
  entropy T*S    EENTRO =        -0.41773012
  eigenvalues    EBANDS =     -2265.24946454
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.57010582 eV

  energy without entropy =     -190.15237570  energy(sigma->0) =     -190.43086245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0204
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8740: real time      2.8747
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9456: real time      2.9468

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.6850115E-01  (-0.7428503E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4556844 magnetization 

 Broyden mixing:
  rms(total) = 0.31856E+00    rms(broyden)= 0.31835E+00
  rms(prec ) = 0.42931E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1666
  0.7704  0.1013  0.0415  0.0415  0.0175  0.0273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11327.96139535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.52800850
  PAW double counting   =     19436.46875274   -19105.96352610
  entropy T*S    EENTRO =        -0.51636646
  eigenvalues    EBANDS =     -2264.97207285
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.50160467 eV

  energy without entropy =     -189.98523821  energy(sigma->0) =     -190.32948252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0230
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8948: real time      2.8964
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9656: real time      2.9691

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.3589689E-01  (-0.5855531E-01)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.5499249 magnetization 

 Broyden mixing:
  rms(total) = 0.45615E+00    rms(broyden)= 0.45603E+00
  rms(prec ) = 0.63627E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1781
  0.7214  0.3572  0.0439  0.0439  0.0381  0.0175  0.0245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11327.86133047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.52336079
  PAW double counting   =     19435.80586830   -19105.27014956
  entropy T*S    EENTRO =        -0.46167460
  eigenvalues    EBANDS =     -2265.18857088
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.53750156 eV

  energy without entropy =     -190.07582696  energy(sigma->0) =     -190.38361003


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0216
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.8564: real time      2.8587
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9271: real time      2.9306

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.4655039E-02  (-0.4436707E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.3151435 magnetization 

 Broyden mixing:
  rms(total) = 0.41949E+00    rms(broyden)= 0.41939E+00
  rms(prec ) = 0.55854E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1681
  0.6647  0.4678  0.0462  0.0462  0.0391  0.0391  0.0175  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.75455255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50962892
  PAW double counting   =     19433.62427422   -19102.99615704
  entropy T*S    EENTRO =        -0.54847321
  eigenvalues    EBANDS =     -2266.28256172
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.53284652 eV

  energy without entropy =     -189.98437331  energy(sigma->0) =     -190.35002212


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0303: real time      3.0371
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0999: real time      3.1072

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.2208015E-01  (-0.2022811E-01)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3420188 magnetization 

 Broyden mixing:
  rms(total) = 0.28157E+00    rms(broyden)= 0.28148E+00
  rms(prec ) = 0.36956E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1574
  0.6257  0.5143  0.0610  0.0610  0.0400  0.0400  0.0175  0.0334  0.0240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.34945195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50536302
  PAW double counting   =     19432.88675596   -19102.22687767
  entropy T*S    EENTRO =        -0.53235726
  eigenvalues    EBANDS =     -2266.70919333
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.51076637 eV

  energy without entropy =     -189.97840911  energy(sigma->0) =     -190.33331395


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0211
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8853: real time      2.9042
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0585: real time      0.0591
    MIXING:  cpu time      0.0010: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9705: real time      2.9906

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.6394119E-02  (-0.1333743E-01)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3241070 magnetization 

 Broyden mixing:
  rms(total) = 0.20153E+00    rms(broyden)= 0.20145E+00
  rms(prec ) = 0.27711E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1733
  0.5147  0.5147  0.4391  0.0707  0.0436  0.0436  0.0378  0.0175  0.0277  0.0236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.38400030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50439890
  PAW double counting   =     19432.68596832   -19102.02262752
  entropy T*S    EENTRO =        -0.55094912
  eigenvalues    EBANDS =     -2266.65215739
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.50437225 eV

  energy without entropy =     -189.95342314  energy(sigma->0) =     -190.32072255


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0247: real time      0.0253
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time      2.8911: real time      2.9083
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9662: real time      2.9841

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.1755437E-01  (-0.1673809E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.3243330 magnetization 

 Broyden mixing:
  rms(total) = 0.36285E+00    rms(broyden)= 0.36280E+00
  rms(prec ) = 0.47551E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2210
  0.8407  0.8407  0.4431  0.0723  0.0439  0.0439  0.0175  0.0394  0.0384  0.0237
  0.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.47059564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50419618
  PAW double counting   =     19432.35829130   -19101.69122282
  entropy T*S    EENTRO =        -0.53733732
  eigenvalues    EBANDS =     -2266.60025317
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.52192662 eV

  energy without entropy =     -189.98458930  energy(sigma->0) =     -190.34281418


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0223
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8343: real time      2.8398
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0527: real time      0.0532
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9148: real time      2.9214

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.2047159E-01  (-0.1135960E-01)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3325293 magnetization 

 Broyden mixing:
  rms(total) = 0.13730E+00    rms(broyden)= 0.13720E+00
  rms(prec ) = 0.17995E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2173
  0.8852  0.8852  0.4400  0.0796  0.0796  0.0481  0.0428  0.0428  0.0175  0.0362
  0.0236  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.42569816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50220440
  PAW double counting   =     19431.56718540   -19100.88787151
  entropy T*S    EENTRO =        -0.54247476
  eigenvalues    EBANDS =     -2266.62979525
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.50145503 eV

  energy without entropy =     -189.95898027  energy(sigma->0) =     -190.32063011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8958: real time      2.9364
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0442
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9653: real time      3.0067

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.6904319E-03  (-0.5112211E-02)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3399237 magnetization 

 Broyden mixing:
  rms(total) = 0.13300E+00    rms(broyden)= 0.13296E+00
  rms(prec ) = 0.17358E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2604
  1.0510  1.0510  0.4593  0.4593  0.0755  0.0534  0.0434  0.0434  0.0175  0.0447
  0.0364  0.0236  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.42103466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50203817
  PAW double counting   =     19431.40068392   -19100.71956544
  entropy T*S    EENTRO =        -0.54098928
  eigenvalues    EBANDS =     -2266.63689217
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.50076460 eV

  energy without entropy =     -189.95977533  energy(sigma->0) =     -190.32043484


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0207
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.9010: real time      2.9523
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0459: real time      0.0460
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9731: real time      3.0250

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.4213434E-02  (-0.5959148E-02)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3567986 magnetization 

 Broyden mixing:
  rms(total) = 0.18886E+00    rms(broyden)= 0.18883E+00
  rms(prec ) = 0.24929E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2798
  1.2498  1.2498  0.5008  0.5008  0.0756  0.0175  0.0433  0.0433  0.0530  0.0530
  0.0427  0.0363  0.0236  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.42270995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50222021
  PAW double counting   =     19430.72710643   -19100.04450375
  entropy T*S    EENTRO =        -0.53076651
  eigenvalues    EBANDS =     -2266.65131933
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.50497804 eV

  energy without entropy =     -189.97421153  energy(sigma->0) =     -190.32805587


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8327: real time      2.8862
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9022: real time      2.9562

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.6628666E-02  (-0.4492467E-02)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3317859 magnetization 

 Broyden mixing:
  rms(total) = 0.75392E-01    rms(broyden)= 0.75328E-01
  rms(prec ) = 0.98472E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2733
  1.2800  1.2800  0.4990  0.4990  0.1236  0.0768  0.0175  0.0577  0.0432  0.0432
  0.0490  0.0426  0.0364  0.0236  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.38613059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50030138
  PAW double counting   =     19429.86377882   -19099.16563467
  entropy T*S    EENTRO =        -0.54086627
  eigenvalues    EBANDS =     -2266.68479290
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49834937 eV

  energy without entropy =     -189.95748310  energy(sigma->0) =     -190.31806061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8994: real time      2.9004
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9699: real time      2.9714

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.7453358E-03  (-0.1919279E-02)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3354175 magnetization 

 Broyden mixing:
  rms(total) = 0.83104E-01    rms(broyden)= 0.83081E-01
  rms(prec ) = 0.10859E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3360
  1.5955  1.5955  0.6329  0.6329  0.4573  0.0763  0.0175  0.0582  0.0432  0.0432
  0.0236  0.0271  0.0479  0.0479  0.0364  0.0405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.32536150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50016908
  PAW double counting   =     19429.66770052   -19098.96770926
  entropy T*S    EENTRO =        -0.53972028
  eigenvalues    EBANDS =     -2266.74916813
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49909471 eV

  energy without entropy =     -189.95937443  energy(sigma->0) =     -190.31918795


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.7476: real time      2.7491
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8188: real time      2.8208

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.8447837E-03  (-0.1127845E-02)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3173072 magnetization 

 Broyden mixing:
  rms(total) = 0.48805E-01    rms(broyden)= 0.48779E-01
  rms(prec ) = 0.63431E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3981
  1.8979  1.8979  0.7571  0.7571  0.4976  0.4976  0.0762  0.0175  0.0585  0.0432
  0.0432  0.0236  0.0271  0.0480  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.30494269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49750304
  PAW double counting   =     19427.98948082   -19097.26250787
  entropy T*S    EENTRO =        -0.54593652
  eigenvalues    EBANDS =     -2266.78684156
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49824992 eV

  energy without entropy =     -189.95231340  energy(sigma->0) =     -190.31627108


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0202
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7535: real time      2.7552
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0460: real time      0.0460
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8254: real time      2.8277

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.1392417E-03  (-0.3834502E-03)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3172925 magnetization 

 Broyden mixing:
  rms(total) = 0.35834E-01    rms(broyden)= 0.35828E-01
  rms(prec ) = 0.46363E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4308
  2.0907  2.0907  0.8027  0.8027  0.5322  0.5322  0.4416  0.0762  0.0175  0.0585
  0.0432  0.0432  0.0236  0.0271  0.0480  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.33959306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49716984
  PAW double counting   =     19426.24850935   -19095.50806316
  entropy T*S    EENTRO =        -0.54613503
  eigenvalues    EBANDS =     -2266.76499348
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49811068 eV

  energy without entropy =     -189.95197565  energy(sigma->0) =     -190.31606567


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0207
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.5449: real time      2.5462
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6154: real time      2.6173

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.4621684E-04  (-0.1579516E-03)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3170242 magnetization 

 Broyden mixing:
  rms(total) = 0.38495E-01    rms(broyden)= 0.38491E-01
  rms(prec ) = 0.50956E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5098
  3.4438  1.6025  0.9946  0.9946  0.6410  0.6410  0.4535  0.4535  0.0762  0.0175
  0.0585  0.0432  0.0432  0.0236  0.0271  0.0480  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.33924393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49743204
  PAW double counting   =     19425.10544225   -19094.35779252
  entropy T*S    EENTRO =        -0.54598132
  eigenvalues    EBANDS =     -2266.77291584
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49806446 eV

  energy without entropy =     -189.95208314  energy(sigma->0) =     -190.31607069


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0204
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.5449: real time      2.5466
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.6165: real time      2.6186

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.9020100E-04  (-0.1297009E-03)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3264720 magnetization 

 Broyden mixing:
  rms(total) = 0.31517E-01    rms(broyden)= 0.31512E-01
  rms(prec ) = 0.42311E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5604
  4.0470  1.4369  1.1829  1.1829  0.7396  0.7396  0.5151  0.5151  0.3863  0.0762
  0.0175  0.0585  0.0432  0.0432  0.0236  0.0271  0.0480  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.37724884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.49919402
  PAW double counting   =     19423.31357780   -19092.56074306
  entropy T*S    EENTRO =        -0.54382884
  eigenvalues    EBANDS =     -2266.74392019
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49797426 eV

  energy without entropy =     -189.95414543  energy(sigma->0) =     -190.31669798


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9465: real time      1.9469
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.0170: real time      2.0178

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1228129E-03  (-0.7677546E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3293489 magnetization 

 Broyden mixing:
  rms(total) = 0.16614E-01    rms(broyden)= 0.16609E-01
  rms(prec ) = 0.21773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5944
  4.2716  1.3864  1.3864  1.3926  0.7877  0.7877  0.5726  0.5726  0.4957  0.3671
  0.0762  0.0175  0.0585  0.0432  0.0432  0.0236  0.0271  0.0480  0.0480  0.0364
  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.43728000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50090143
  PAW double counting   =     19422.42074825   -19091.67019625
  entropy T*S    EENTRO =        -0.54391534
  eigenvalues    EBANDS =     -2266.68310440
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49785145 eV

  energy without entropy =     -189.95393611  energy(sigma->0) =     -190.31654634


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0192: real time      0.0198
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6254: real time      1.6268
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6957: real time      1.6977

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2862323E-04  (-0.4273784E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3325927 magnetization 

 Broyden mixing:
  rms(total) = 0.82091E-02    rms(broyden)= 0.82019E-02
  rms(prec ) = 0.10517E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6108
  4.2506  1.5342  1.5342  1.4032  0.8327  0.8327  0.6276  0.6276  0.4936  0.4936
  0.3461  0.0762  0.0175  0.0585  0.0432  0.0432  0.0236  0.0271  0.0480  0.0480
  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.46820049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50170809
  PAW double counting   =     19422.08091904   -19091.33164915
  entropy T*S    EENTRO =        -0.54296680
  eigenvalues    EBANDS =     -2266.65262838
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49782283 eV

  energy without entropy =     -189.95485603  energy(sigma->0) =     -190.31683389


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      1.6275: real time      1.6281
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6974: real time      1.6985

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.7891605E-05  (-0.2748075E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3329669 magnetization 

 Broyden mixing:
  rms(total) = 0.69827E-02    rms(broyden)= 0.69780E-02
  rms(prec ) = 0.88525E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6497
  4.3878  1.8382  1.8382  1.2936  0.9330  0.9330  0.7217  0.7217  0.5217  0.5217
  0.4459  0.3238  0.0762  0.0175  0.0585  0.0432  0.0432  0.0236  0.0271  0.0480
  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.47821342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50199574
  PAW double counting   =     19421.97373428   -19091.22535374
  entropy T*S    EENTRO =        -0.54286810
  eigenvalues    EBANDS =     -2266.64210456
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781494 eV

  energy without entropy =     -189.95494684  energy(sigma->0) =     -190.31685890


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0204
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6580: real time      1.6604
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7278: real time      1.7306

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1149914E-05  (-0.2090717E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3344701 magnetization 

 Broyden mixing:
  rms(total) = 0.57194E-02    rms(broyden)= 0.57140E-02
  rms(prec ) = 0.75573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6974
  4.7525  2.1575  2.1575  1.1270  1.1270  1.0725  0.7586  0.7586  0.5765  0.5765
  0.5186  0.3950  0.2968  0.0762  0.0175  0.0585  0.0432  0.0432  0.0236  0.0271
  0.0480  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.49302003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50228927
  PAW double counting   =     19421.81185466   -19091.06399126
  entropy T*S    EENTRO =        -0.54245883
  eigenvalues    EBANDS =     -2266.62748245
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781379 eV

  energy without entropy =     -189.95535495  energy(sigma->0) =     -190.31699417


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6801: real time      1.6814
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7518: real time      1.7536

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2641846E-05  (-0.1626195E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3340151 magnetization 

 Broyden mixing:
  rms(total) = 0.46069E-02    rms(broyden)= 0.46015E-02
  rms(prec ) = 0.57525E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  4.8540  2.4698  2.4698  1.2044  1.2044  1.0301  0.7807  0.7807  0.6285  0.6285
  0.5208  0.5208  0.3730  0.2773  0.0762  0.0175  0.0585  0.0432  0.0432  0.0236
  0.0271  0.0480  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.50088603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50241388
  PAW double counting   =     19421.70534798   -19090.95848657
  entropy T*S    EENTRO =        -0.54275515
  eigenvalues    EBANDS =     -2266.61844011
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781114 eV

  energy without entropy =     -189.95505599  energy(sigma->0) =     -190.31689276


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0201
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6282: real time      1.6286
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6993: real time      1.7003

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1294091E-05  (-0.1326816E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3351932 magnetization 

 Broyden mixing:
  rms(total) = 0.30309E-02    rms(broyden)= 0.30229E-02
  rms(prec ) = 0.36848E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7513
  4.8625  2.7327  2.7327  1.2407  1.2407  1.0764  0.8105  0.8105  0.6925  0.6925
  0.5323  0.5323  0.4963  0.3562  0.2636  0.0762  0.0175  0.0585  0.0432  0.0432
  0.0236  0.0271  0.0480  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.50326184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50237110
  PAW double counting   =     19421.72919100   -19090.98337150
  entropy T*S    EENTRO =        -0.54249331
  eigenvalues    EBANDS =     -2266.61524016
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49780985 eV

  energy without entropy =     -189.95531654  energy(sigma->0) =     -190.31697875


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0193: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      1.6266: real time      1.6272
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6965: real time      1.6977

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.5279253E-06  (-0.1144683E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3348205 magnetization 

 Broyden mixing:
  rms(total) = 0.33568E-02    rms(broyden)= 0.33503E-02
  rms(prec ) = 0.41423E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  4.5695  3.0697  3.0697  1.2786  1.2786  1.1546  0.8525  0.8525  0.7868  0.7868
  0.5800  0.5800  0.5333  0.4390  0.3398  0.2535  0.0762  0.0175  0.0585  0.0432
  0.0432  0.0236  0.0271  0.0480  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.50086109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50222432
  PAW double counting   =     19421.79826025   -19091.05356557
  entropy T*S    EENTRO =        -0.54268760
  eigenvalues    EBANDS =     -2266.61617449
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49780932 eV

  energy without entropy =     -189.95512172  energy(sigma->0) =     -190.31691345


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      1.6283: real time      1.6293
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6995: real time      1.7010

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.5964794E-06  (-0.1100849E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3358012 magnetization 

 Broyden mixing:
  rms(total) = 0.22145E-02    rms(broyden)= 0.22040E-02
  rms(prec ) = 0.25430E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8198
  4.6301  4.6301  2.0966  1.7278  1.2834  1.2834  0.9594  0.9594  0.7916  0.7916
  0.6437  0.6437  0.5491  0.5491  0.3928  0.3159  0.2435  0.0762  0.0175  0.0585
  0.0432  0.0432  0.0236  0.0271  0.0480  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.49562434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50201583
  PAW double counting   =     19421.89764491   -19091.15363438
  entropy T*S    EENTRO =        -0.54241016
  eigenvalues    EBANDS =     -2266.62079545
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49780872 eV

  energy without entropy =     -189.95539856  energy(sigma->0) =     -190.31700534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6246: real time      1.6254
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6946: real time      1.6961

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4126414E-06  (-0.1018307E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3355183 magnetization 

 Broyden mixing:
  rms(total) = 0.20844E-02    rms(broyden)= 0.20742E-02
  rms(prec ) = 0.23145E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8602
  4.9426  4.9426  2.1153  2.1153  1.3292  1.3292  1.0343  1.0343  0.7950  0.7950
  0.7189  0.7189  0.5946  0.5473  0.5473  0.3818  0.3050  0.2389  0.0762  0.0175
  0.0585  0.0432  0.0432  0.0236  0.0271  0.0480  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.49045971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50180953
  PAW double counting   =     19421.98061952   -19091.23713127
  entropy T*S    EENTRO =        -0.54252609
  eigenvalues    EBANDS =     -2266.62511516
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49780831 eV

  energy without entropy =     -189.95528222  energy(sigma->0) =     -190.31696628


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0199
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6444: real time      1.6446
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0449: real time      0.0450
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7160: real time      1.7169

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.6028858E-07  (-0.1029289E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3360231 magnetization 

 Broyden mixing:
  rms(total) = 0.20974E-02    rms(broyden)= 0.20866E-02
  rms(prec ) = 0.23552E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8670
  4.8224  4.8224  2.2789  2.2789  1.3678  1.3678  1.1665  1.1665  0.7993  0.7993
  0.7709  0.7709  0.5866  0.5866  0.5297  0.5297  0.3723  0.2970  0.2362  0.0762
  0.0175  0.0585  0.0432  0.0432  0.0236  0.0271  0.0480  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48598378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50163334
  PAW double counting   =     19422.02235691   -19091.27850822
  entropy T*S    EENTRO =        -0.54237019
  eigenvalues    EBANDS =     -2266.62993130
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49780837 eV

  energy without entropy =     -189.95543819  energy(sigma->0) =     -190.31701831


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0213
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6395: real time      1.6402
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7111: real time      1.7130

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2446177E-07  (-0.1005758E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3353430 magnetization 

 Broyden mixing:
  rms(total) = 0.21313E-02    rms(broyden)= 0.21205E-02
  rms(prec ) = 0.23953E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8717
  4.8058  4.8058  2.3911  2.3911  1.3685  1.3685  1.2458  1.2458  0.7973  0.7973
  0.8330  0.8330  0.6403  0.6403  0.5467  0.5467  0.4258  0.3562  0.2889  0.2344
  0.0762  0.0175  0.0585  0.0236  0.0271  0.0432  0.0432  0.0480  0.0480  0.0364
  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48549809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50160236
  PAW double counting   =     19422.03216989   -19091.28835686
  entropy T*S    EENTRO =        -0.54263824
  eigenvalues    EBANDS =     -2266.63008232
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49780840 eV

  energy without entropy =     -189.95517016  energy(sigma->0) =     -190.31692898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0201
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.6339: real time      1.6343
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7041: real time      1.7052

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3187306E-06  (-0.1049442E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3359291 magnetization 

 Broyden mixing:
  rms(total) = 0.21604E-02    rms(broyden)= 0.21491E-02
  rms(prec ) = 0.24000E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8914
  4.9488  4.9488  2.5355  2.5355  1.4489  1.4489  1.2053  1.2053  0.9217  0.9217
  0.7940  0.7940  0.7099  0.7099  0.5860  0.5522  0.5522  0.3980  0.3346  0.2786
  0.2327  0.0762  0.0175  0.0585  0.0236  0.0271  0.0432  0.0432  0.0480  0.0480
  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48553159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50159519
  PAW double counting   =     19422.04117489   -19091.29736280
  entropy T*S    EENTRO =        -0.54245160
  eigenvalues    EBANDS =     -2266.63022766
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49780872 eV

  energy without entropy =     -189.95535712  energy(sigma->0) =     -190.31699152


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0203
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time      1.6519: real time      1.6531
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0459: real time      0.0459
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7245: real time      1.7264

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.6485425E-07  (-0.1049985E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3353962 magnetization 

 Broyden mixing:
  rms(total) = 0.21438E-02    rms(broyden)= 0.21322E-02
  rms(prec ) = 0.23995E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9103
  5.0716  5.0716  2.5562  2.5562  1.5729  1.5729  1.2888  1.2888  0.9870  0.9870
  0.7936  0.7936  0.7272  0.7272  0.6821  0.6073  0.5465  0.5465  0.3860  0.3181
  0.2668  0.2310  0.0762  0.0175  0.0585  0.0236  0.0271  0.0432  0.0432  0.0480
  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48604348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50161906
  PAW double counting   =     19422.04532874   -19091.30178694
  entropy T*S    EENTRO =        -0.54265414
  eigenvalues    EBANDS =     -2266.62926687
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49780878 eV

  energy without entropy =     -189.95515464  energy(sigma->0) =     -190.31692407


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      1.6305: real time      1.6314
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7014: real time      1.7028

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4916874E-06  (-0.1131244E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3359620 magnetization 

 Broyden mixing:
  rms(total) = 0.22279E-02    rms(broyden)= 0.22161E-02
  rms(prec ) = 0.24554E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9606
  5.2428  5.2428  2.6970  2.6970  2.1044  2.1044  1.3166  1.3166  1.0616  1.0616
  0.7947  0.7947  0.8030  0.8030  0.7039  0.6346  0.5585  0.5417  0.5417  0.3799
  0.3105  0.2591  0.2297  0.0762  0.0175  0.0585  0.0432  0.0432  0.0236  0.0271
  0.0480  0.0480  0.0364  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48628938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50162792
  PAW double counting   =     19422.04481325   -19091.30125969
  entropy T*S    EENTRO =        -0.54246143
  eigenvalues    EBANDS =     -2266.62923481
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49780927 eV

  energy without entropy =     -189.95534785  energy(sigma->0) =     -190.31698880


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0193: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6660: real time      1.6672
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7362: real time      1.7380

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1847002E-06  (-0.1140334E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3354276 magnetization 

 Broyden mixing:
  rms(total) = 0.21685E-02    rms(broyden)= 0.21559E-02
  rms(prec ) = 0.24043E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0060
  5.4685  5.4685  3.4032  3.4032  2.0053  2.0053  1.3141  1.3141  1.1146  1.1146
  0.7960  0.7960  0.8428  0.8428  0.7594  0.7594  0.6126  0.5516  0.5516  0.4603
  0.3738  0.3061  0.0762  0.0175  0.0585  0.0236  0.0271  0.0432  0.0432  0.0480
  0.0480  0.0364  0.0400  0.2550  0.2290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48688420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50165825
  PAW double counting   =     19422.04187893   -19091.29862425
  entropy T*S    EENTRO =        -0.54266005
  eigenvalues    EBANDS =     -2266.62817300
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49780946 eV

  energy without entropy =     -189.95514941  energy(sigma->0) =     -190.31692277


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6193: real time      1.6343
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6897: real time      1.7052

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.7323397E-06  (-0.1243596E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3359681 magnetization 

 Broyden mixing:
  rms(total) = 0.23270E-02    rms(broyden)= 0.23146E-02
  rms(prec ) = 0.25566E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0489
  6.9030  4.7473  3.7379  3.7379  1.7933  1.7282  1.7282  1.3118  1.3118  1.1409
  1.1409  0.7951  0.7951  0.8396  0.8396  0.7366  0.7366  0.6032  0.5496  0.5496
  0.4209  0.3670  0.3036  0.0762  0.0175  0.0585  0.0432  0.0432  0.0236  0.0271
  0.0480  0.0480  0.0364  0.0400  0.2534  0.2287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48737015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50167686
  PAW double counting   =     19422.03716063   -19091.29392609
  entropy T*S    EENTRO =        -0.54247339
  eigenvalues    EBANDS =     -2266.62787290
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781019 eV

  energy without entropy =     -189.95533680  energy(sigma->0) =     -190.31698572


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      1.6487: real time      1.6555
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7202: real time      1.7275

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3377318E-06  (-0.1259025E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3354390 magnetization 

 Broyden mixing:
  rms(total) = 0.22278E-02    rms(broyden)= 0.22143E-02
  rms(prec ) = 0.24572E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0458
  7.0878  4.4137  4.4137  2.3073  2.3073  2.0776  2.0776  1.3061  1.3061  1.0970
  1.0970  0.7952  0.7952  0.8624  0.8624  0.7294  0.7294  0.7258  0.6002  0.5471
  0.5471  0.4040  0.3603  0.3023  0.0762  0.0175  0.0585  0.0236  0.0271  0.0432
  0.0432  0.0480  0.0480  0.0364  0.0400  0.2528  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48799982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50171359
  PAW double counting   =     19422.03304661   -19091.29018397
  entropy T*S    EENTRO =        -0.54267148
  eigenvalues    EBANDS =     -2266.62671030
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781053 eV

  energy without entropy =     -189.95513905  energy(sigma->0) =     -190.31692003


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6322: real time      1.6330
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7029: real time      1.7043

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.9286960E-06  (-0.1377592E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3359783 magnetization 

 Broyden mixing:
  rms(total) = 0.24411E-02    rms(broyden)= 0.24281E-02
  rms(prec ) = 0.26771E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0674
  7.4740  4.4461  4.4461  2.5571  2.5571  2.0533  2.0533  1.3085  1.3085  1.1699
  1.1699  0.9426  0.9426  0.7953  0.7953  0.7776  0.7776  0.7370  0.6201  0.5463
  0.5463  0.5461  0.3926  0.3524  0.3014  0.0762  0.0175  0.0585  0.0432  0.0432
  0.0236  0.0271  0.0480  0.0480  0.0364  0.0400  0.2526  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48804695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50172080
  PAW double counting   =     19422.03142327   -19091.28856574
  entropy T*S    EENTRO =        -0.54248405
  eigenvalues    EBANDS =     -2266.62685365
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781146 eV

  energy without entropy =     -189.95532741  energy(sigma->0) =     -190.31698344


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      1.6344: real time      1.6347
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7064: real time      1.7073

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.5022885E-06  (-0.1394242E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3354444 magnetization 

 Broyden mixing:
  rms(total) = 0.23291E-02    rms(broyden)= 0.23149E-02
  rms(prec ) = 0.25686E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0601
  7.6611  4.4433  4.4433  2.6742  2.6742  2.0547  2.0547  1.3108  1.3108  1.1958
  1.1958  0.9478  0.9478  0.7950  0.7950  0.7778  0.7778  0.7041  0.6422  0.5778
  0.5452  0.5452  0.4019  0.3609  0.3033  0.0762  0.0175  0.0585  0.0236  0.0271
  0.0432  0.0432  0.0480  0.0480  0.0364  0.0400  0.2285  0.2624  0.2509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48803682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50173485
  PAW double counting   =     19422.03341744   -19091.29085120
  entropy T*S    EENTRO =        -0.54268520
  eigenvalues    EBANDS =     -2266.62638588
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781196 eV

  energy without entropy =     -189.95512675  energy(sigma->0) =     -190.31691689


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      1.6719: real time      1.6840
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7428: real time      1.7554

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1128814E-05  (-0.1530768E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3360027 magnetization 

 Broyden mixing:
  rms(total) = 0.25692E-02    rms(broyden)= 0.25555E-02
  rms(prec ) = 0.28190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0426
  7.5330  4.4649  4.4649  2.6502  2.6502  2.0388  2.0388  1.3133  1.3133  1.1931
  1.1931  0.9510  0.9510  0.7949  0.7949  0.3859  0.7844  0.7844  0.6839  0.6839
  0.5946  0.5472  0.5472  0.4185  0.3706  0.0762  0.0175  0.0585  0.0236  0.0271
  0.0432  0.0432  0.0480  0.0480  0.0364  0.0400  0.3183  0.2974  0.2523  0.2285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48771871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50172372
  PAW double counting   =     19422.03622491   -19091.29355158
  entropy T*S    EENTRO =        -0.54248827
  eigenvalues    EBANDS =     -2266.62699802
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781309 eV

  energy without entropy =     -189.95532482  energy(sigma->0) =     -190.31698366


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0274: real time      0.0281
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6452: real time      1.6460
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7240: real time      1.7255

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.6880546E-06  (-0.1547581E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3354397 magnetization 

 Broyden mixing:
  rms(total) = 0.24572E-02    rms(broyden)= 0.24423E-02
  rms(prec ) = 0.27123E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0481
  7.6722  4.4640  4.4640  2.6140  2.6140  2.0744  2.0744  1.3160  1.3160  1.1741
  1.1741  0.7634  0.7634  0.9489  0.9489  0.7950  0.7950  0.7864  0.7864  0.6910
  0.6910  0.5982  0.5476  0.5476  0.4209  0.3713  0.0762  0.0175  0.0585  0.0236
  0.0271  0.0432  0.0432  0.0480  0.0480  0.0364  0.0400  0.3191  0.2975  0.2523
  0.2285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48760831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50172951
  PAW double counting   =     19422.03988891   -19091.29744041
  entropy T*S    EENTRO =        -0.54270026
  eigenvalues    EBANDS =     -2266.62667807
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781377 eV

  energy without entropy =     -189.95511351  energy(sigma->0) =     -190.31691369


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0191: real time      0.0197
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6498: real time      1.6538
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7220: real time      1.7266

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1365544E-05  (-0.1705770E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3360210 magnetization 

 Broyden mixing:
  rms(total) = 0.27050E-02    rms(broyden)= 0.26907E-02
  rms(prec ) = 0.29712E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1090
  7.6535  4.5914  4.5914  2.7671  2.7671  2.0551  2.0551  2.0262  2.0262  1.3169
  1.3169  1.1632  1.1632  0.9378  0.9378  0.7950  0.7950  0.8041  0.8041  0.7446
  0.7446  0.6087  0.5497  0.5497  0.5086  0.3994  0.3623  0.0762  0.0175  0.0585
  0.0236  0.0271  0.0432  0.0432  0.0480  0.0480  0.0364  0.0400  0.3078  0.2919
  0.2285  0.2522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48746774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50172126
  PAW double counting   =     19422.04181867   -19091.29924286
  entropy T*S    EENTRO =        -0.54249219
  eigenvalues    EBANDS =     -2266.62714714
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781514 eV

  energy without entropy =     -189.95532295  energy(sigma->0) =     -190.31698441


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6214: real time      1.6226
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6927: real time      1.6945

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.8952120E-06  (-0.1722452E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3354237 magnetization 

 Broyden mixing:
  rms(total) = 0.25985E-02    rms(broyden)= 0.25828E-02
  rms(prec ) = 0.28701E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1103
  7.6516  4.6783  4.6783  2.8484  2.8484  2.3433  2.3433  1.9837  1.9837  1.3163
  1.3163  1.1718  1.1718  0.9240  0.9240  0.7950  0.7950  0.7979  0.7979  0.7478
  0.7478  0.6084  0.5494  0.5494  0.5126  0.4045  0.3678  0.0762  0.0175  0.0585
  0.0236  0.0271  0.0432  0.0432  0.0480  0.0480  0.0364  0.0400  0.3434  0.3069
  0.2915  0.2522  0.2285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48745720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50172994
  PAW double counting   =     19422.04402534   -19091.30166647
  entropy T*S    EENTRO =        -0.54271662
  eigenvalues    EBANDS =     -2266.62672589
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781604 eV

  energy without entropy =     -189.95509942  energy(sigma->0) =     -190.31691050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6231: real time      1.6236
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6953: real time      1.6963

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1615783E-05  (-0.1902162E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3360311 magnetization 

 Broyden mixing:
  rms(total) = 0.28501E-02    rms(broyden)= 0.28349E-02
  rms(prec ) = 0.31344E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1299
  7.5349  4.8582  4.8582  2.9339  2.9339  2.8270  2.8270  1.9084  1.9084  1.3182
  1.3182  1.1683  1.1683  0.9199  0.9199  0.7951  0.7951  0.8066  0.7701  0.7701
  0.7622  0.5731  0.5731  0.6078  0.5498  0.5498  0.4764  0.3913  0.3572  0.0762
  0.0175  0.0585  0.0236  0.0271  0.0432  0.0432  0.0480  0.0480  0.0364  0.0400
  0.3056  0.2890  0.2522  0.2285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48744671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50172576
  PAW double counting   =     19422.04434473   -19091.30185279
  entropy T*S    EENTRO =        -0.54249634
  eigenvalues    EBANDS =     -2266.62708716
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781765 eV

  energy without entropy =     -189.95532131  energy(sigma->0) =     -190.31698554


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0364: real time      0.0410
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6327: real time      1.6413
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.7218: real time      1.7349

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1102428E-05  (-0.1917753E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3353981 magnetization 

 Broyden mixing:
  rms(total) = 0.27503E-02    rms(broyden)= 0.27338E-02
  rms(prec ) = 0.30394E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1505
  7.6029  5.1220  3.9548  3.0389  3.0389  3.0421  3.0421  1.7587  1.1489  1.1489
  1.0745  1.0745  1.1014  0.6946  0.6946  0.4075  0.4075  0.7863  0.7863  0.8397
  0.8397  0.6001  0.6001  0.7431  0.6533  0.6533  0.4559  0.0963  0.0963  0.0971
  0.0732  0.0732  0.0094  0.0237  0.0237  0.0294  0.0524  0.0406  0.0461  0.0461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48745244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50173621
  PAW double counting   =     19422.04549336   -19091.30321950
  entropy T*S    EENTRO =        -0.54273417
  eigenvalues    EBANDS =     -2266.62663708
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49781875 eV

  energy without entropy =     -189.95508458  energy(sigma->0) =     -190.31690736


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0216
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      1.6393: real time      1.6864
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7111: real time      1.7589

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1875651E-05  (-0.2121805E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3360315 magnetization 

 Broyden mixing:
  rms(total) = 0.29961E-02    rms(broyden)= 0.29801E-02
  rms(prec ) = 0.32937E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1296
  7.3828  5.1489  4.0585  2.8309  2.8309  3.0154  3.0154  1.7316  1.1586  1.1586
  0.2973  1.1039  1.1039  1.1168  0.3299  0.3299  0.6893  0.6893  0.4428  0.4428
  0.7919  0.7919  0.8366  0.8366  0.5872  0.5872  0.7759  0.6533  0.6533  0.4438
  0.0931  0.0025  0.0775  0.0104  0.0664  0.0228  0.0277  0.0484  0.0484  0.0411
  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48745313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50173206
  PAW double counting   =     19422.04649553   -19091.30407703
  entropy T*S    EENTRO =        -0.54250270
  eigenvalues    EBANDS =     -2266.62701021
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49782063 eV

  energy without entropy =     -189.95531793  energy(sigma->0) =     -190.31698640


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6243: real time      1.6321
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6971: real time      1.7054

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1314052E-05  (-0.2135106E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3353651 magnetization 

 Broyden mixing:
  rms(total) = 0.29097E-02    rms(broyden)= 0.28924E-02
  rms(prec ) = 0.32169E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1073
  7.4403  5.1388  4.0497  2.6735  2.6735  2.9935  2.9935  1.7236  1.1687  1.1687
  0.3932  0.3932  1.0971  1.0971  1.1045  0.4952  0.4952  0.6941  0.6941  0.1547
  0.7935  0.7935  0.8337  0.8337  0.5985  0.5985  0.7648  0.6598  0.6598  0.4281
  0.4281  0.0937  0.0002  0.0770  0.0120  0.0657  0.0232  0.0280  0.0481  0.0481
  0.0409  0.0374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48745473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50174261
  PAW double counting   =     19422.04759643   -19091.30540199
  entropy T*S    EENTRO =        -0.54275323
  eigenvalues    EBANDS =     -2266.62654588
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49782194 eV

  energy without entropy =     -189.95506871  energy(sigma->0) =     -190.31690420


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6202: real time      1.6205
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6924: real time      1.6934

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2156594E-05  (-0.2368449E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3360414 magnetization 

 Broyden mixing:
  rms(total) = 0.31597E-02    rms(broyden)= 0.31428E-02
  rms(prec ) = 0.34783E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1354
  7.6866  5.1716  2.7190  4.1443  2.4491  2.4491  2.9034  2.9034  1.6835  1.1578
  1.1578  1.1123  1.1123  1.1382  0.3521  0.3521  0.6982  0.6982  0.5266  0.5266
  0.7938  0.7938  0.8260  0.8260  0.5975  0.5975  0.7636  0.6600  0.6600  0.4143
  0.4143  0.0291  0.0291  0.0902  0.0782  0.0120  0.0660  0.0231  0.0279  0.0480
  0.0480  0.0409  0.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48749839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50173957
  PAW double counting   =     19422.04682268   -19091.30447576
  entropy T*S    EENTRO =        -0.54250395
  eigenvalues    EBANDS =     -2266.62690311
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49782410 eV

  energy without entropy =     -189.95532015  energy(sigma->0) =     -190.31698945


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6214: real time      1.6221
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6931: real time      1.6943

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1541244E-05  (-0.2377261E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3353386 magnetization 

 Broyden mixing:
  rms(total) = 0.30809E-02    rms(broyden)= 0.30627E-02
  rms(prec ) = 0.34069E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1063
  7.5839  5.1508  4.0877  2.8675  2.8675  2.3058  2.3058  1.5883  1.5883  1.6787
  1.1522  1.1522  1.1779  1.0777  1.0777  0.4122  0.4122  0.6813  0.6813  0.8424
  0.8424  0.8003  0.8003  0.7625  0.5911  0.5911  0.5498  0.5498  0.6587  0.6587
  0.3757  0.2690  0.0304  0.0304  0.0897  0.0778  0.0127  0.0660  0.0230  0.0279
  0.0484  0.0484  0.0409  0.0384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48744602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50174950
  PAW double counting   =     19422.04804062   -19091.30592188
  entropy T*S    EENTRO =        -0.54276902
  eigenvalues    EBANDS =     -2266.62647370
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49782564 eV

  energy without entropy =     -189.95505663  energy(sigma->0) =     -190.31690264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0204
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6225: real time      1.6231
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.6942: real time      1.6953

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2456909E-05  (-0.2643876E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3360534 magnetization 

 Broyden mixing:
  rms(total) = 0.33274E-02    rms(broyden)= 0.33096E-02
  rms(prec ) = 0.36645E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1205
  7.1933  5.1060  4.1528  2.6885  2.6885  2.9377  2.9377  0.8021  0.8021  1.2008
  1.2008  1.0930  1.0930  0.5381  0.5381  0.7024  0.7024  0.9315  0.6980  0.6980
  0.7917  0.7917  0.6336  0.6336  0.6800  0.6800  0.6097  0.6097  0.1189  0.1189
  0.0831  0.0831  0.0674  0.0674  0.0074  0.0106  0.0106  0.0505  0.0300  0.0382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48750662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50174635
  PAW double counting   =     19422.04743400   -19091.30515336
  entropy T*S    EENTRO =        -0.54250427
  eigenvalues    EBANDS =     -2266.62683905
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49782810 eV

  energy without entropy =     -189.95532383  energy(sigma->0) =     -190.31699334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6621: real time      1.6628
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7344: real time      1.7357

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1798708E-05  (-0.2648722E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3353053 magnetization 

 Broyden mixing:
  rms(total) = 0.32635E-02    rms(broyden)= 0.32443E-02
  rms(prec ) = 0.36092E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1285
  7.1674  5.1207  4.2157  2.4898  2.4898  2.7860  2.7860  1.7901  1.7901  1.7758
  1.0739  1.0739  1.0523  1.0523  0.5291  0.5291  0.7219  0.7219  0.7074  0.7074
  0.8540  0.7974  0.6508  0.6508  0.5649  0.4510  0.4510  0.2954  0.1999  0.1999
  0.1038  0.1038  0.0090  0.0090  0.0135  0.0299  0.0383  0.0510  0.0652  0.0652
  0.0847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48756076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50176081
  PAW double counting   =     19422.04748148   -19091.30543733
  entropy T*S    EENTRO =        -0.54278763
  eigenvalues    EBANDS =     -2266.62628132
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49782990 eV

  energy without entropy =     -189.95504227  energy(sigma->0) =     -190.31690069


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6704: real time      1.6718
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7421: real time      1.7441

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2784429E-05  (-0.2953288E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3360583 magnetization 

 Broyden mixing:
  rms(total) = 0.34859E-02    rms(broyden)= 0.34669E-02
  rms(prec ) = 0.38304E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1390
  7.1705  5.1222  4.2181  2.7112  2.7112  2.7852  2.7852  1.8736  1.8736  1.7921
  1.0721  1.0721  0.4819  0.4819  1.0514  1.0514  0.7266  0.7266  0.6641  0.6641
  0.8860  0.7156  0.7156  0.7906  0.6439  0.6439  0.5357  0.5357  0.5661  0.0516
  0.0516  0.1334  0.0903  0.0903  0.0054  0.0109  0.0815  0.0641  0.0641  0.0510
  0.0368  0.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48730275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50174792
  PAW double counting   =     19422.04897584   -19091.30674387
  entropy T*S    EENTRO =        -0.54250631
  eigenvalues    EBANDS =     -2266.62699836
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49783268 eV

  energy without entropy =     -189.95532637  energy(sigma->0) =     -190.31699724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6226: real time      1.6228
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6947: real time      1.6955

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2055869E-05  (-0.2948830E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3352772 magnetization 

 Broyden mixing:
  rms(total) = 0.34356E-02    rms(broyden)= 0.34153E-02
  rms(prec ) = 0.37891E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1291
  7.1616  5.1266  4.2192  2.4236  2.4236  2.7783  2.7783  2.0081  2.0081  1.7858
  1.0728  1.0728  0.6258  0.6258  0.3846  0.3846  1.0454  1.0454  0.7236  0.7236
  0.7187  0.7187  0.8864  0.6729  0.6729  0.7901  0.5965  0.5965  0.6467  0.6388
  0.5360  0.1055  0.1055  0.0021  0.0101  0.0265  0.0265  0.0385  0.0494  0.0662
  0.0662  0.0841  0.0771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48766815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50177090
  PAW double counting   =     19422.04772087   -19091.30575337
  entropy T*S    EENTRO =        -0.54280296
  eigenvalues    EBANDS =     -2266.62609687
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49783474 eV

  energy without entropy =     -189.95503177  energy(sigma->0) =     -190.31690042


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6249: real time      1.6266
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6967: real time      1.6990

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3145567E-05  (-0.3295946E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3360716 magnetization 

 Broyden mixing:
  rms(total) = 0.36619E-02    rms(broyden)= 0.36419E-02
  rms(prec ) = 0.40203E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1747
  7.2564  4.7815  5.1234  4.2944  2.7712  2.7712  2.3721  2.3721  1.9197  1.3431
  1.3431  1.0750  1.0750  0.5848  0.5848  1.0280  1.0280  0.7215  0.7215  0.8839
  0.6975  0.6975  0.6917  0.6917  0.7888  0.6535  0.6535  0.6510  0.6194  0.5292
  0.1509  0.1509  0.0361  0.0361  0.1033  0.1033  0.0996  0.0112  0.0112  0.0688
  0.0688  0.0479  0.0370  0.0370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48725432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50175195
  PAW double counting   =     19422.05020457   -19091.30802285
  entropy T*S    EENTRO =        -0.54250603
  eigenvalues    EBANDS =     -2266.62700606
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49783788 eV

  energy without entropy =     -189.95533185  energy(sigma->0) =     -190.31700254


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6258: real time      1.6263
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6975: real time      1.6985

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2363417E-05  (-0.3282565E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3352465 magnetization 

 Broyden mixing:
  rms(total) = 0.36421E-02    rms(broyden)= 0.36208E-02
  rms(prec ) = 0.40203E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1498
  4.5419  6.1002  4.7412  3.8309  2.3046  2.3046  2.6227  2.6227  1.6019  1.2253
  1.2253  0.8446  0.8446  0.7407  0.7407  0.9983  0.9983  0.9364  0.6285  0.6285
  0.7702  0.7702  0.5844  0.5844  0.6774  0.5936  0.5603  0.2157  0.0890  0.0890
  0.1554  0.0137  0.0137  0.1044  0.0149  0.0367  0.0379  0.0493  0.0623  0.0859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48756028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50177371
  PAW double counting   =     19422.04948616   -19091.30758017
  entropy T*S    EENTRO =        -0.54281799
  eigenvalues    EBANDS =     -2266.62613653
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49784025 eV

  energy without entropy =     -189.95502225  energy(sigma->0) =     -190.31690092


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6218: real time      1.6223
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6946: real time      1.6958

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3613353E-05  (-0.3683316E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3360936 magnetization 

 Broyden mixing:
  rms(total) = 0.38635E-02    rms(broyden)= 0.38423E-02
  rms(prec ) = 0.42462E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2158
  6.8121  6.2104  4.8313  3.7875  2.6235  2.6235  2.6666  2.6666  1.7547  1.2484
  1.2484  1.0684  1.0684  0.9863  0.9863  0.9348  0.6450  0.6450  0.8081  0.8081
  0.6564  0.6564  0.4256  0.4256  0.6712  0.6712  0.6051  0.4436  0.1218  0.1218
  0.1232  0.1232  0.0188  0.0188  0.0933  0.0626  0.0626  0.0416  0.0321  0.0321
  0.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48764897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50176818
  PAW double counting   =     19422.04804216   -19091.30591520
  entropy T*S    EENTRO =        -0.54250110
  eigenvalues    EBANDS =     -2266.62658379
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49784386 eV

  energy without entropy =     -189.95534276  energy(sigma->0) =     -190.31701016


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6229: real time      1.6237
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0442: real time      0.0443
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6943: real time      1.6956

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2711324E-05  (-0.3662169E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3351925 magnetization 

 Broyden mixing:
  rms(total) = 0.38579E-02    rms(broyden)= 0.38354E-02
  rms(prec ) = 0.42586E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2752
  8.6292  6.4652  4.8325  4.1658  2.6313  2.6313  2.6839  2.6839  1.8388  1.5359
  1.5359  0.5931  0.5931  0.9835  0.9835  0.7676  0.7676  0.9563  0.8864  0.8864
  0.6339  0.6339  0.6825  0.6825  0.7493  0.6511  0.6038  0.5858  0.4525  0.0443
  0.1398  0.0909  0.0909  0.1113  0.0938  0.0860  0.0058  0.0486  0.0428  0.0428
  0.0207  0.0150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48726090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50176822
  PAW double counting   =     19422.05437729   -19091.31252831
  entropy T*S    EENTRO =        -0.54284557
  eigenvalues    EBANDS =     -2266.62635217
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49784657 eV

  energy without entropy =     -189.95500100  energy(sigma->0) =     -190.31689805


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      1.6233: real time      1.6240
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6956: real time      1.6969

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4085530E-05  (-0.4124243E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3361147 magnetization 

 Broyden mixing:
  rms(total) = 0.40545E-02    rms(broyden)= 0.40320E-02
  rms(prec ) = 0.44485E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2975
  9.6113  6.5195  4.8627  4.2584  2.7295  2.7295  2.8860  2.8860  1.4673  1.4673
  1.6819  1.0789  1.0789  0.4309  0.4309  0.8064  0.8064  0.9286  0.9286  0.9338
  0.6901  0.6901  0.6552  0.6552  0.6716  0.6716  0.6427  0.6427  0.5094  0.5916
  0.0445  0.1209  0.1209  0.1204  0.0938  0.0938  0.0891  0.0051  0.0505  0.0426
  0.0325  0.0204  0.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48769516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50177146
  PAW double counting   =     19422.04716472   -19091.30504611
  entropy T*S    EENTRO =        -0.54249425
  eigenvalues    EBANDS =     -2266.62654618
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49785066 eV

  energy without entropy =     -189.95535641  energy(sigma->0) =     -190.31701924


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0202
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      1.6240: real time      1.6567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6488: real time      1.6822

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3012210E-05  (-0.4078830E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3361147 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5468.25789635
  -Hartree energ DENC   =    -11326.48754929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.50178644
  PAW double counting   =     19422.05258842   -19091.31082922
  entropy T*S    EENTRO =        -0.54285066
  eigenvalues    EBANDS =     -2266.62599423
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.49785367 eV

  energy without entropy =     -189.95500301  energy(sigma->0) =     -190.31690345


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8921       2 -81.9046       3 -81.8574       4 -81.8966       5 -81.9246
       6 -81.8623       7 -81.8020       8 -81.7918       9 -81.8353      10 -81.8099
      11 -81.8299      12 -81.8582      13 -88.6293      14 -88.6089      15 -89.6656
      16 -88.6035      17 -88.6749      18 -89.6432      19 -88.4993      20 -88.5227
      21 -89.5004      22 -88.5407      23 -88.5917      24 -89.5333      25 -89.1738
      26 -88.9316      27 -88.6268      28 -89.1497      29 -88.9116      30 -88.6234
 
 
 
 E-fermi :   2.5744     XC(G=0):  -6.8323     alpha+bet : -7.7536

 Fermi energy:         2.5744367076

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7073      2.00000
      2     -32.6980      2.00000
      3     -32.6580      2.00000
      4     -32.6521      2.00000
      5     -32.6421      2.00000
      6     -32.5807      2.00000
      7     -32.4177      2.00000
      8     -32.3837      2.00000
      9     -32.3673      2.00000
     10     -32.2792      2.00000
     11     -32.2569      2.00000
     12     -32.1766      2.00000
     13     -16.0666      2.00000
     14     -15.9996      2.00000
     15     -15.9665      2.00000
     16     -15.9282      2.00000
     17     -15.8134      2.00000
     18     -15.7556      2.00000
     19     -15.7535      2.00000
     20     -15.7351      2.00000
     21     -15.7174      2.00000
     22     -15.7018      2.00000
     23     -15.6676      2.00000
     24     -15.6177      2.00000
     25     -15.6038      2.00000
     26     -15.5843      2.00000
     27     -15.5583      2.00000
     28     -15.5422      2.00000
     29     -15.5217      2.00000
     30     -15.4911      2.00000
     31     -15.4626      2.00000
     32     -15.4562      2.00000
     33     -15.3714      2.00000
     34     -15.3609      2.00000
     35     -15.3366      2.00000
     36     -15.3256      2.00000
     37     -15.3040      2.00000
     38     -15.2878      2.00000
     39     -15.2676      2.00000
     40     -15.2484      2.00000
     41     -15.1965      2.00000
     42     -15.1860      2.00000
     43     -15.1522      2.00000
     44     -15.1124      2.00000
     45     -15.0565      2.00000
     46     -15.0237      2.00000
     47     -15.0028      2.00000
     48     -14.8323      2.00000
     49     -10.5753      2.00000
     50     -10.3959      2.00000
     51     -10.2815      2.00000
     52     -10.2146      2.00000
     53     -10.0088      2.00000
     54      -9.8609      2.00000
     55      -9.7405      2.00000
     56      -9.6798      2.00000
     57      -9.6291      2.00000
     58      -9.5387      2.00000
     59      -9.3969      2.00000
     60      -9.2458      2.00000
     61      -9.1990      2.00000
     62      -9.1449      2.00000
     63      -9.1060      2.00000
     64      -9.0918      2.00000
     65      -8.9244      2.00000
     66      -8.8622      2.00000
     67      -2.4635      2.00000
     68      -2.3374      2.00000
     69      -2.1927      2.00000
     70      -2.0872      2.00000
     71      -1.9716      2.00000
     72      -1.8713      2.00000
     73      -1.7231      2.00000
     74      -1.6654      2.00000
     75      -1.6426      2.00000
     76      -1.5750      2.00000
     77      -1.4951      2.00000
     78      -1.4214      2.00000
     79      -1.3237      2.00000
     80      -1.1762      2.00000
     81      -1.1051      2.00000
     82      -1.0975      2.00000
     83      -1.0642      2.00000
     84      -0.9591      2.00000
     85      -0.8879      2.00000
     86      -0.8476      2.00000
     87      -0.7484      2.00000
     88      -0.7030      2.00000
     89      -0.6329      2.00000
     90      -0.6139      2.00000
     91      -0.5717      2.00000
     92      -0.5300      2.00000
     93      -0.4612      2.00000
     94      -0.4549      2.00000
     95      -0.4182      2.00000
     96      -0.3339      2.00000
     97      -0.2123      2.00000
     98      -0.1916      2.00000
     99      -0.1852      2.00000
    100      -0.1272      2.00000
    101      -0.0854      2.00000
    102      -0.0549      2.00000
    103       0.0663      2.00000
    104       0.1069      2.00000
    105       0.1200      2.00000
    106       0.1642      2.00000
    107       0.2221      2.00000
    108       0.2530      2.00000
    109       0.2577      2.00000
    110       0.3149      2.00000
    111       0.3660      2.00000
    112       0.4171      2.00000
    113       0.4385      2.00000
    114       0.5006      2.00000
    115       0.5336      2.00000
    116       0.5629      2.00000
    117       0.7390      2.00000
    118       0.7529      2.00000
    119       1.1603      2.00000
    120       1.2666      2.00000
    121       2.2927      2.06292
    122       2.5392      1.29346
    123       2.5464      1.23464
    124       2.5728      1.01359
    125       2.5820      0.93583
    126       2.6247      0.58888
    127       2.6293      0.55434
    128       2.6357      0.50748
    129       2.6398      0.47793
    130       2.6461      0.43471
    131       2.6545      0.37910
    132       2.6637      0.32144
    133       2.6677      0.29816
    134       2.6719      0.27381
    135       2.6739      0.26277
    136       2.6802      0.22923
    137       2.6872      0.19376
    138       2.6902      0.17949
    139       2.6942      0.16114
    140       2.7008      0.13239
    141       2.7106      0.09386
    142       2.7129      0.08550
    143       2.7171      0.07114
    144       2.7198      0.06230
    145       2.7255      0.04446
    146       2.7295      0.03307
    147       2.7347      0.01922
    148       2.7365      0.01479
    149       2.7391      0.00836
    150       2.7451     -0.00496
    151       2.7463     -0.00747
    152       2.7545     -0.02296

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7073      2.00000
      2     -32.6951      2.00000
      3     -32.6598      2.00000
      4     -32.6525      2.00000
      5     -32.6429      2.00000
      6     -32.5807      2.00000
      7     -32.4165      2.00000
      8     -32.3839      2.00000
      9     -32.3674      2.00000
     10     -32.2805      2.00000
     11     -32.2534      2.00000
     12     -32.1803      2.00000
     13     -16.0523      2.00000
     14     -15.9916      2.00000
     15     -15.9730      2.00000
     16     -15.9399      2.00000
     17     -15.7859      2.00000
     18     -15.7497      2.00000
     19     -15.7378      2.00000
     20     -15.7241      2.00000
     21     -15.7031      2.00000
     22     -15.6625      2.00000
     23     -15.6328      2.00000
     24     -15.6191      2.00000
     25     -15.6029      2.00000
     26     -15.5766      2.00000
     27     -15.5692      2.00000
     28     -15.5597      2.00000
     29     -15.5161      2.00000
     30     -15.4943      2.00000
     31     -15.4626      2.00000
     32     -15.4333      2.00000
     33     -15.3904      2.00000
     34     -15.3625      2.00000
     35     -15.3298      2.00000
     36     -15.3205      2.00000
     37     -15.3143      2.00000
     38     -15.2950      2.00000
     39     -15.2671      2.00000
     40     -15.2527      2.00000
     41     -15.2031      2.00000
     42     -15.1959      2.00000
     43     -15.1581      2.00000
     44     -15.1276      2.00000
     45     -15.0820      2.00000
     46     -15.0526      2.00000
     47     -15.0109      2.00000
     48     -14.9045      2.00000
     49     -10.5131      2.00000
     50     -10.3881      2.00000
     51     -10.2596      2.00000
     52     -10.2113      2.00000
     53      -9.9825      2.00000
     54      -9.8798      2.00000
     55      -9.7030      2.00000
     56      -9.6504      2.00000
     57      -9.5936      2.00000
     58      -9.5165      2.00000
     59      -9.3733      2.00000
     60      -9.2841      2.00000
     61      -9.2150      2.00000
     62      -9.1716      2.00000
     63      -9.1552      2.00000
     64      -9.1046      2.00000
     65      -8.9608      2.00000
     66      -8.8912      2.00000
     67      -2.4590      2.00000
     68      -2.3910      2.00000
     69      -2.1181      2.00000
     70      -2.0838      2.00000
     71      -1.9900      2.00000
     72      -1.8347      2.00000
     73      -1.7646      2.00000
     74      -1.6992      2.00000
     75      -1.6517      2.00000
     76      -1.6126      2.00000
     77      -1.4686      2.00000
     78      -1.3941      2.00000
     79      -1.2880      2.00000
     80      -1.2492      2.00000
     81      -1.1668      2.00000
     82      -1.1259      2.00000
     83      -1.0803      2.00000
     84      -1.0067      2.00000
     85      -0.8751      2.00000
     86      -0.8380      2.00000
     87      -0.7292      2.00000
     88      -0.7184      2.00000
     89      -0.6729      2.00000
     90      -0.6486      2.00000
     91      -0.5982      2.00000
     92      -0.5353      2.00000
     93      -0.4926      2.00000
     94      -0.4496      2.00000
     95      -0.3611      2.00000
     96      -0.2889      2.00000
     97      -0.2300      2.00000
     98      -0.1882      2.00000
     99      -0.1650      2.00000
    100      -0.1144      2.00000
    101      -0.0372      2.00000
    102      -0.0052      2.00000
    103       0.0247      2.00000
    104       0.0638      2.00000
    105       0.1091      2.00000
    106       0.1594      2.00000
    107       0.1847      2.00000
    108       0.2325      2.00000
    109       0.2803      2.00000
    110       0.3325      2.00000
    111       0.3578      2.00000
    112       0.4471      2.00000
    113       0.4689      2.00000
    114       0.5185      2.00000
    115       0.6075      2.00000
    116       0.6324      2.00000
    117       0.7358      2.00000
    118       0.8046      2.00000
    119       1.1179      2.00000
    120       1.2288      2.00000
    121       2.3888      2.03200
    122       2.5197      1.44443
    123       2.5341      1.33409
    124       2.5846      0.91397
    125       2.5947      0.82912
    126       2.6159      0.65716
    127       2.6269      0.57237
    128       2.6330      0.52729
    129       2.6390      0.48395
    130       2.6483      0.41975
    131       2.6570      0.36315
    132       2.6641      0.31889
    133       2.6674      0.29944
    134       2.6726      0.27023
    135       2.6795      0.23242
    136       2.6840      0.20959
    137       2.6881      0.18960
    138       2.6927      0.16790
    139       2.6946      0.15932
    140       2.7002      0.13510
    141       2.7054      0.11395
    142       2.7090      0.10007
    143       2.7120      0.08879
    144       2.7184      0.06675
    145       2.7220      0.05530
    146       2.7274      0.03905
    147       2.7299      0.03185
    148       2.7335      0.02223
    149       2.7356      0.01687
    150       2.7394      0.00785
    151       2.7424      0.00084
    152       2.7478     -0.01053

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7072      2.00000
      2     -32.6918      2.00000
      3     -32.6622      2.00000
      4     -32.6527      2.00000
      5     -32.6436      2.00000
      6     -32.5806      2.00000
      7     -32.4153      2.00000
      8     -32.3840      2.00000
      9     -32.3675      2.00000
     10     -32.2816      2.00000
     11     -32.2494      2.00000
     12     -32.1844      2.00000
     13     -16.0294      2.00000
     14     -16.0080      2.00000
     15     -15.9650      2.00000
     16     -15.9481      2.00000
     17     -15.7585      2.00000
     18     -15.7515      2.00000
     19     -15.7255      2.00000
     20     -15.7031      2.00000
     21     -15.6654      2.00000
     22     -15.6448      2.00000
     23     -15.6302      2.00000
     24     -15.6214      2.00000
     25     -15.6044      2.00000
     26     -15.5706      2.00000
     27     -15.5499      2.00000
     28     -15.5315      2.00000
     29     -15.4993      2.00000
     30     -15.4970      2.00000
     31     -15.4748      2.00000
     32     -15.4448      2.00000
     33     -15.3823      2.00000
     34     -15.3585      2.00000
     35     -15.3368      2.00000
     36     -15.3225      2.00000
     37     -15.3102      2.00000
     38     -15.2967      2.00000
     39     -15.2828      2.00000
     40     -15.2452      2.00000
     41     -15.2166      2.00000
     42     -15.2113      2.00000
     43     -15.1600      2.00000
     44     -15.1451      2.00000
     45     -15.1323      2.00000
     46     -15.0975      2.00000
     47     -15.0060      2.00000
     48     -14.9717      2.00000
     49     -10.4304      2.00000
     50     -10.3971      2.00000
     51     -10.2314      2.00000
     52     -10.2170      2.00000
     53      -9.9424      2.00000
     54      -9.9111      2.00000
     55      -9.6720      2.00000
     56      -9.6441      2.00000
     57      -9.4746      2.00000
     58      -9.4602      2.00000
     59      -9.3847      2.00000
     60      -9.3490      2.00000
     61      -9.2470      2.00000
     62      -9.2168      2.00000
     63      -9.1890      2.00000
     64      -9.1405      2.00000
     65      -8.9933      2.00000
     66      -8.9108      2.00000
     67      -2.4618      2.00000
     68      -2.4043      2.00000
     69      -2.0668      2.00000
     70      -2.0380      2.00000
     71      -1.9686      2.00000
     72      -1.9515      2.00000
     73      -1.8021      2.00000
     74      -1.7617      2.00000
     75      -1.5748      2.00000
     76      -1.5557      2.00000
     77      -1.4864      2.00000
     78      -1.4632      2.00000
     79      -1.3387      2.00000
     80      -1.3233      2.00000
     81      -1.1386      2.00000
     82      -1.1213      2.00000
     83      -1.0181      2.00000
     84      -1.0078      2.00000
     85      -0.9346      2.00000
     86      -0.8849      2.00000
     87      -0.7842      2.00000
     88      -0.7596      2.00000
     89      -0.6595      2.00000
     90      -0.6251      2.00000
     91      -0.5577      2.00000
     92      -0.5242      2.00000
     93      -0.4719      2.00000
     94      -0.4387      2.00000
     95      -0.3648      2.00000
     96      -0.3048      2.00000
     97      -0.2313      2.00000
     98      -0.2200      2.00000
     99      -0.0921      2.00000
    100      -0.0790      2.00000
    101      -0.0577      2.00000
    102       0.0020      2.00000
    103       0.0113      2.00000
    104       0.0352      2.00000
    105       0.1063      2.00000
    106       0.1471      2.00000
    107       0.2000      2.00000
    108       0.2327      2.00000
    109       0.2972      2.00000
    110       0.3182      2.00000
    111       0.3633      2.00000
    112       0.4276      2.00000
    113       0.4985      2.00000
    114       0.5440      2.00000
    115       0.6628      2.00000
    116       0.6898      2.00000
    117       0.7811      2.00000
    118       0.8155      2.00000
    119       1.1138      2.00000
    120       1.1737      2.00000
    121       2.4817      1.69921
    122       2.4902      1.64747
    123       2.5654      1.07607
    124       2.5680      1.05454
    125       2.6052      0.74309
    126       2.6134      0.67682
    127       2.6213      0.61551
    128       2.6237      0.59694
    129       2.6421      0.46225
    130       2.6440      0.44923
    131       2.6536      0.38456
    132       2.6554      0.37313
    133       2.6666      0.30425
    134       2.6713      0.27752
    135       2.6788      0.23644
    136       2.6791      0.23466
    137       2.6914      0.17364
    138       2.6937      0.16323
    139       2.7009      0.13209
    140       2.7055      0.11329
    141       2.7059      0.11167
    142       2.7085      0.10191
    143       2.7129      0.08570
    144       2.7162      0.07414
    145       2.7185      0.06654
    146       2.7210      0.05822
    147       2.7247      0.04691
    148       2.7258      0.04371
    149       2.7337      0.02177
    150       2.7356      0.01686
    151       2.7440     -0.00252
    152       2.7469     -0.00857

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7073      2.00000
      2     -32.6979      2.00000
      3     -32.6581      2.00000
      4     -32.6521      2.00000
      5     -32.6421      2.00000
      6     -32.5807      2.00000
      7     -32.4177      2.00000
      8     -32.3837      2.00000
      9     -32.3673      2.00000
     10     -32.2792      2.00000
     11     -32.2569      2.00000
     12     -32.1766      2.00000
     13     -16.0667      2.00000
     14     -15.9989      2.00000
     15     -15.9658      2.00000
     16     -15.9285      2.00000
     17     -15.7964      2.00000
     18     -15.7641      2.00000
     19     -15.7574      2.00000
     20     -15.7507      2.00000
     21     -15.7211      2.00000
     22     -15.6961      2.00000
     23     -15.6711      2.00000
     24     -15.6225      2.00000
     25     -15.5972      2.00000
     26     -15.5616      2.00000
     27     -15.5505      2.00000
     28     -15.5386      2.00000
     29     -15.5172      2.00000
     30     -15.4980      2.00000
     31     -15.4890      2.00000
     32     -15.4650      2.00000
     33     -15.3968      2.00000
     34     -15.3442      2.00000
     35     -15.3261      2.00000
     36     -15.3164      2.00000
     37     -15.3065      2.00000
     38     -15.2826      2.00000
     39     -15.2649      2.00000
     40     -15.2481      2.00000
     41     -15.1975      2.00000
     42     -15.1843      2.00000
     43     -15.1398      2.00000
     44     -15.1196      2.00000
     45     -15.0517      2.00000
     46     -15.0344      2.00000
     47     -15.0063      2.00000
     48     -14.8323      2.00000
     49     -10.5497      2.00000
     50     -10.4231      2.00000
     51     -10.2967      2.00000
     52     -10.2070      2.00000
     53     -10.0010      2.00000
     54      -9.8649      2.00000
     55      -9.7422      2.00000
     56      -9.7080      2.00000
     57      -9.5793      2.00000
     58      -9.5407      2.00000
     59      -9.3978      2.00000
     60      -9.2449      2.00000
     61      -9.1987      2.00000
     62      -9.1632      2.00000
     63      -9.1328      2.00000
     64      -9.0547      2.00000
     65      -8.9238      2.00000
     66      -8.8674      2.00000
     67      -2.4691      2.00000
     68      -2.3270      2.00000
     69      -2.1895      2.00000
     70      -2.0881      2.00000
     71      -1.9449      2.00000
     72      -1.8717      2.00000
     73      -1.7432      2.00000
     74      -1.7065      2.00000
     75      -1.6585      2.00000
     76      -1.5283      2.00000
     77      -1.4021      2.00000
     78      -1.3708      2.00000
     79      -1.3468      2.00000
     80      -1.3288      2.00000
     81      -1.1541      2.00000
     82      -1.1049      2.00000
     83      -1.0000      2.00000
     84      -0.9844      2.00000
     85      -0.9291      2.00000
     86      -0.8360      2.00000
     87      -0.7682      2.00000
     88      -0.7494      2.00000
     89      -0.6571      2.00000
     90      -0.6142      2.00000
     91      -0.5477      2.00000
     92      -0.4958      2.00000
     93      -0.4268      2.00000
     94      -0.4080      2.00000
     95      -0.3423      2.00000
     96      -0.2648      2.00000
     97      -0.2626      2.00000
     98      -0.2066      2.00000
     99      -0.1458      2.00000
    100      -0.1448      2.00000
    101      -0.0571      2.00000
    102       0.0130      2.00000
    103       0.0468      2.00000
    104       0.0619      2.00000
    105       0.0866      2.00000
    106       0.1510      2.00000
    107       0.1963      2.00000
    108       0.2128      2.00000
    109       0.2504      2.00000
    110       0.2934      2.00000
    111       0.3947      2.00000
    112       0.4066      2.00000
    113       0.4509      2.00000
    114       0.4611      2.00000
    115       0.5338      2.00000
    116       0.6088      2.00000
    117       0.7407      2.00000
    118       0.7549      2.00000
    119       1.1701      2.00000
    120       1.2419      2.00000
    121       2.2938      2.06333
    122       2.5363      1.31640
    123       2.5413      1.27586
    124       2.5789      0.96254
    125       2.5882      0.88384
    126       2.6282      0.56265
    127       2.6309      0.54274
    128       2.6346      0.51541
    129       2.6425      0.45944
    130       2.6499      0.40897
    131       2.6540      0.38239
    132       2.6616      0.33442
    133       2.6642      0.31860
    134       2.6707      0.28064
    135       2.6733      0.26634
    136       2.6799      0.23046
    137       2.6862      0.19847
    138       2.6907      0.17710
    139       2.6960      0.15281
    140       2.7036      0.12108
    141       2.7097      0.09723
    142       2.7135      0.08368
    143       2.7178      0.06867
    144       2.7225      0.05357
    145       2.7252      0.04541
    146       2.7287      0.03518
    147       2.7296      0.03280
    148       2.7363      0.01527
    149       2.7408      0.00449
    150       2.7442     -0.00296
    151       2.7481     -0.01098
    152       2.7514     -0.01745

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7073      2.00000
      2     -32.6951      2.00000
      3     -32.6598      2.00000
      4     -32.6525      2.00000
      5     -32.6429      2.00000
      6     -32.5807      2.00000
      7     -32.4165      2.00000
      8     -32.3839      2.00000
      9     -32.3674      2.00000
     10     -32.2804      2.00000
     11     -32.2534      2.00000
     12     -32.1803      2.00000
     13     -16.0522      2.00000
     14     -15.9908      2.00000
     15     -15.9727      2.00000
     16     -15.9401      2.00000
     17     -15.7750      2.00000
     18     -15.7546      2.00000
     19     -15.7437      2.00000
     20     -15.7224      2.00000
     21     -15.6924      2.00000
     22     -15.6822      2.00000
     23     -15.6486      2.00000
     24     -15.6166      2.00000
     25     -15.5928      2.00000
     26     -15.5828      2.00000
     27     -15.5601      2.00000
     28     -15.5464      2.00000
     29     -15.5112      2.00000
     30     -15.4950      2.00000
     31     -15.4723      2.00000
     32     -15.4472      2.00000
     33     -15.3858      2.00000
     34     -15.3719      2.00000
     35     -15.3271      2.00000
     36     -15.3192      2.00000
     37     -15.3022      2.00000
     38     -15.2918      2.00000
     39     -15.2677      2.00000
     40     -15.2485      2.00000
     41     -15.2063      2.00000
     42     -15.1944      2.00000
     43     -15.1469      2.00000
     44     -15.1322      2.00000
     45     -15.0864      2.00000
     46     -15.0573      2.00000
     47     -15.0129      2.00000
     48     -14.9044      2.00000
     49     -10.4966      2.00000
     50     -10.4028      2.00000
     51     -10.2681      2.00000
     52     -10.2077      2.00000
     53      -9.9808      2.00000
     54      -9.8854      2.00000
     55      -9.6998      2.00000
     56      -9.6715      2.00000
     57      -9.5578      2.00000
     58      -9.5206      2.00000
     59      -9.3630      2.00000
     60      -9.2844      2.00000
     61      -9.2326      2.00000
     62      -9.1967      2.00000
     63      -9.1352      2.00000
     64      -9.0945      2.00000
     65      -8.9623      2.00000
     66      -8.8938      2.00000
     67      -2.4670      2.00000
     68      -2.3851      2.00000
     69      -2.1024      2.00000
     70      -2.0841      2.00000
     71      -1.9725      2.00000
     72      -1.8321      2.00000
     73      -1.7882      2.00000
     74      -1.7507      2.00000
     75      -1.6672      2.00000
     76      -1.5278      2.00000
     77      -1.4498      2.00000
     78      -1.3927      2.00000
     79      -1.3129      2.00000
     80      -1.2749      2.00000
     81      -1.1929      2.00000
     82      -1.1528      2.00000
     83      -1.0638      2.00000
     84      -0.9664      2.00000
     85      -0.8774      2.00000
     86      -0.8626      2.00000
     87      -0.7685      2.00000
     88      -0.7073      2.00000
     89      -0.6802      2.00000
     90      -0.6285      2.00000
     91      -0.6045      2.00000
     92      -0.5621      2.00000
     93      -0.4431      2.00000
     94      -0.4042      2.00000
     95      -0.3439      2.00000
     96      -0.2564      2.00000
     97      -0.2243      2.00000
     98      -0.2201      2.00000
     99      -0.1675      2.00000
    100      -0.1321      2.00000
    101      -0.0766      2.00000
    102      -0.0154      2.00000
    103       0.0375      2.00000
    104       0.0909      2.00000
    105       0.1323      2.00000
    106       0.1519      2.00000
    107       0.2174      2.00000
    108       0.2590      2.00000
    109       0.2788      2.00000
    110       0.3122      2.00000
    111       0.3690      2.00000
    112       0.3907      2.00000
    113       0.4454      2.00000
    114       0.4884      2.00000
    115       0.6138      2.00000
    116       0.6412      2.00000
    117       0.7239      2.00000
    118       0.8083      2.00000
    119       1.1436      2.00000
    120       1.2253      2.00000
    121       2.3892      2.03138
    122       2.5226      1.42254
    123       2.5324      1.34684
    124       2.5850      0.91083
    125       2.5958      0.82020
    126       2.6167      0.65083
    127       2.6302      0.54754
    128       2.6333      0.52514
    129       2.6379      0.49204
    130       2.6552      0.37456
    131       2.6560      0.36902
    132       2.6636      0.32245
    133       2.6652      0.31237
    134       2.6738      0.26316
    135       2.6776      0.24255
    136       2.6831      0.21428
    137       2.6871      0.19435
    138       2.6924      0.16934
    139       2.6980      0.14422
    140       2.7035      0.12148
    141       2.7048      0.11615
    142       2.7090      0.09984
    143       2.7155      0.07665
    144       2.7178      0.06889
    145       2.7239      0.04933
    146       2.7263      0.04209
    147       2.7276      0.03855
    148       2.7311      0.02880
    149       2.7335      0.02227
    150       2.7372      0.01300
    151       2.7433     -0.00105
    152       2.7505     -0.01572

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.7072      2.00000
      2     -32.6917      2.00000
      3     -32.6622      2.00000
      4     -32.6527      2.00000
      5     -32.6435      2.00000
      6     -32.5806      2.00000
      7     -32.4153      2.00000
      8     -32.3840      2.00000
      9     -32.3674      2.00000
     10     -32.2816      2.00000
     11     -32.2494      2.00000
     12     -32.1844      2.00000
     13     -16.0292      2.00000
     14     -16.0075      2.00000
     15     -15.9653      2.00000
     16     -15.9478      2.00000
     17     -15.7578      2.00000
     18     -15.7508      2.00000
     19     -15.7175      2.00000
     20     -15.6997      2.00000
     21     -15.6663      2.00000
     22     -15.6520      2.00000
     23     -15.6453      2.00000
     24     -15.6196      2.00000
     25     -15.6053      2.00000
     26     -15.5695      2.00000
     27     -15.5665      2.00000
     28     -15.5149      2.00000
     29     -15.4972      2.00000
     30     -15.4912      2.00000
     31     -15.4821      2.00000
     32     -15.4473      2.00000
     33     -15.3681      2.00000
     34     -15.3540      2.00000
     35     -15.3361      2.00000
     36     -15.3233      2.00000
     37     -15.3158      2.00000
     38     -15.2902      2.00000
     39     -15.2858      2.00000
     40     -15.2467      2.00000
     41     -15.2217      2.00000
     42     -15.2090      2.00000
     43     -15.1537      2.00000
     44     -15.1504      2.00000
     45     -15.1345      2.00000
     46     -15.0967      2.00000
     47     -15.0075      2.00000
     48     -14.9723      2.00000
     49     -10.4294      2.00000
     50     -10.3958      2.00000
     51     -10.2316      2.00000
     52     -10.2176      2.00000
     53      -9.9456      2.00000
     54      -9.9136      2.00000
     55      -9.6723      2.00000
     56      -9.6463      2.00000
     57      -9.4615      2.00000
     58      -9.4548      2.00000
     59      -9.3854      2.00000
     60      -9.3391      2.00000
     61      -9.2770      2.00000
     62      -9.2371      2.00000
     63      -9.1673      2.00000
     64      -9.1272      2.00000
     65      -8.9965      2.00000
     66      -8.9131      2.00000
     67      -2.4660      2.00000
     68      -2.4071      2.00000
     69      -2.0809      2.00000
     70      -2.0505      2.00000
     71      -1.9439      2.00000
     72      -1.9381      2.00000
     73      -1.7938      2.00000
     74      -1.7557      2.00000
     75      -1.5897      2.00000
     76      -1.5716      2.00000
     77      -1.4447      2.00000
     78      -1.4297      2.00000
     79      -1.3605      2.00000
     80      -1.3427      2.00000
     81      -1.1839      2.00000
     82      -1.1318      2.00000
     83      -0.9752      2.00000
     84      -0.9494      2.00000
     85      -0.9108      2.00000
     86      -0.8751      2.00000
     87      -0.8584      2.00000
     88      -0.8363      2.00000
     89      -0.6756      2.00000
     90      -0.6576      2.00000
     91      -0.5265      2.00000
     92      -0.4995      2.00000
     93      -0.4481      2.00000
     94      -0.4262      2.00000
     95      -0.3535      2.00000
     96      -0.3226      2.00000
     97      -0.2213      2.00000
     98      -0.2004      2.00000
     99      -0.1102      2.00000
    100      -0.0953      2.00000
    101      -0.0818      2.00000
    102      -0.0116      2.00000
    103       0.0571      2.00000
    104       0.0766      2.00000
    105       0.0942      2.00000
    106       0.1479      2.00000
    107       0.2162      2.00000
    108       0.2297      2.00000
    109       0.3095      2.00000
    110       0.3455      2.00000
    111       0.3673      2.00000
    112       0.4314      2.00000
    113       0.4387      2.00000
    114       0.4903      2.00000
    115       0.6712      2.00000
    116       0.6964      2.00000
    117       0.7849      2.00000
    118       0.8161      2.00000
    119       1.1176      2.00000
    120       1.1804      2.00000
    121       2.4846      1.68178
    122       2.4954      1.61453
    123       2.5628      1.09862
    124       2.5643      1.08605
    125       2.6019      0.76965
    126       2.6150      0.66426
    127       2.6232      0.60080
    128       2.6280      0.56450
    129       2.6419      0.46367
    130       2.6441      0.44810
    131       2.6510      0.40172
    132       2.6576      0.35927
    133       2.6669      0.30284
    134       2.6723      0.27156
    135       2.6759      0.25162
    136       2.6817      0.22136
    137       2.6929      0.16671
    138       2.6969      0.14910
    139       2.7010      0.13181
    140       2.7021      0.12703
    141       2.7068      0.10830
    142       2.7100      0.09609
    143       2.7118      0.08954
    144       2.7179      0.06847
    145       2.7204      0.06035
    146       2.7219      0.05569
    147       2.7276      0.03858
    148       2.7303      0.03099
    149       2.7317      0.02712
    150       2.7333      0.02293
    151       2.7431     -0.00068
    152       2.7460     -0.00684


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.378 -18.252   0.054  -0.116   0.046  -0.034   0.069  -0.028
-18.252   9.385  -0.026   0.056  -0.022   0.020  -0.043   0.017
  0.054  -0.026  13.405   0.001   0.002  -6.390  -0.001  -0.001
 -0.116   0.056   0.001  13.397   0.000  -0.001  -6.372  -0.002
  0.046  -0.022   0.002   0.000  13.394  -0.001  -0.002  -6.376
 -0.034   0.020  -6.390  -0.001  -0.001  14.262   0.002   0.003
  0.069  -0.043  -0.001  -6.372  -0.002   0.002  14.245   0.001
 -0.028   0.017  -0.001  -0.002  -6.376   0.003   0.001  14.246
  0.003  -0.000   0.017  -0.001   0.016  -0.008   0.000  -0.008
  0.001  -0.000  -0.035   0.017  -0.001   0.015  -0.009   0.000
 -0.000   0.000  -0.010  -0.045  -0.009   0.005   0.019   0.004
 -0.000  -0.000  -0.001   0.014  -0.037   0.000  -0.007   0.016
 -0.004   0.001  -0.018  -0.001   0.014   0.009   0.000  -0.006
 -0.005   0.000  -0.032   0.002  -0.031   0.016  -0.001   0.017
 -0.002   0.000   0.067  -0.032   0.002  -0.033   0.018  -0.001
  0.003  -0.001   0.019   0.084   0.018  -0.011  -0.040  -0.008
 -0.000   0.000   0.002  -0.027   0.070  -0.001   0.014  -0.034
  0.009  -0.002   0.035   0.001  -0.025  -0.019  -0.000   0.012
  0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.001  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.001   0.000  -0.009  -0.002   0.001   0.001   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.001   0.003  -0.001   0.000
  0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.001  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.000   0.000  -0.009  -0.002   0.001   0.001   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.001   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.033   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.033   0.578   0.012  -0.136   0.040  -0.002   0.024  -0.007  -0.020  -0.046  -0.072   0.041  -0.043  -0.004  -0.010  -0.011
  0.003   0.012   2.022  -0.003  -0.008  -0.007   0.002   0.005   0.016  -0.078   0.012  -0.033   0.016  -0.001  -0.006   0.003
 -0.008  -0.136  -0.003   2.005   0.002   0.002   0.004  -0.002  -0.031   0.013  -0.084  -0.002   0.000  -0.004  -0.001  -0.006
  0.004   0.040  -0.008   0.002   2.020   0.005  -0.002  -0.006   0.009  -0.032  -0.034  -0.075   0.037  -0.001  -0.004  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.006   0.020  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.004  -0.002  -0.001   0.004   0.001   0.012  -0.007   0.020   0.003  -0.000   0.002  -0.001   0.003
  0.002  -0.007   0.005  -0.002  -0.006  -0.001   0.001   0.006  -0.003   0.012   0.012   0.018  -0.010  -0.000   0.002   0.002
  0.008  -0.020   0.016  -0.031   0.009  -0.006   0.012  -0.003   0.349  -0.044   0.114   0.022   0.012   0.051  -0.008   0.019
  0.004  -0.046  -0.078   0.013  -0.032   0.020  -0.007   0.012  -0.044   0.343  -0.043   0.108   0.050  -0.008   0.051  -0.006
  0.012  -0.072   0.012  -0.084  -0.034  -0.005   0.020   0.012   0.114  -0.043   0.326   0.026   0.034   0.020  -0.006   0.045
 -0.005   0.041  -0.033  -0.002  -0.075   0.012   0.003   0.018   0.022   0.108   0.026   0.308   0.061   0.002   0.018   0.004
  0.001  -0.043   0.016   0.000   0.037  -0.004  -0.000  -0.010   0.012   0.050   0.034   0.061   0.475   0.003   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.008   0.020   0.002   0.003   0.008  -0.001   0.003
  0.001  -0.010  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.008   0.051  -0.006   0.018   0.010  -0.001   0.008  -0.001
  0.001  -0.011   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.045   0.004   0.005   0.003  -0.001   0.007
 -0.000   0.006  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.002   0.018   0.004   0.045   0.011   0.000   0.003   0.001
 -0.002  -0.007   0.004   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.001   0.002   0.001
 -0.013   0.071  -0.024   0.026  -0.079   0.017  -0.013   0.011  -0.105   0.042  -0.153  -0.110  -0.270  -0.016   0.004  -0.022
  0.032  -0.403  -0.006  -0.019  -0.005   0.019  -0.031  -0.001  -0.301   0.124  -0.145   0.022   0.065  -0.047   0.023  -0.022
 -0.006   0.199  -0.148  -0.029   0.078   0.022   0.016  -0.039   0.044  -0.367   0.047  -0.235  -0.249   0.007  -0.062   0.008
  0.002   0.085   0.027  -0.147  -0.020  -0.010   0.017  -0.000   0.151  -0.039  -0.107  -0.055  -0.043   0.023  -0.008  -0.016
  0.022  -0.212   0.081   0.057  -0.127  -0.040  -0.010   0.014  -0.043  -0.245   0.005  -0.367  -0.271  -0.005  -0.039   0.001
  0.002   0.042   0.059   0.002   0.074  -0.027   0.005  -0.026   0.059  -0.248  -0.009  -0.195  -0.223   0.009  -0.041  -0.000
 -0.019  -0.001   0.135   0.036   0.001  -0.031  -0.019   0.000  -0.170   0.187  -0.148   0.042   0.448  -0.029   0.032  -0.020
  0.014  -0.053   0.042  -0.029   0.091  -0.024   0.014  -0.015   0.160  -0.027   0.158   0.127   0.287   0.021  -0.003   0.024
 -0.036   0.438   0.009   0.011  -0.001  -0.020   0.035   0.004   0.323  -0.153   0.174  -0.027  -0.063   0.053  -0.027   0.025
  0.007  -0.210   0.176   0.038  -0.094  -0.030  -0.019   0.045  -0.017   0.438  -0.080   0.273   0.255  -0.006   0.072  -0.011
 -0.002  -0.073  -0.028   0.163   0.025   0.010  -0.021  -0.001  -0.177   0.048   0.134   0.053   0.036  -0.026   0.010   0.021
 -0.024   0.243  -0.095  -0.061   0.144   0.045   0.011  -0.018   0.071   0.272  -0.044   0.423   0.305   0.007   0.044  -0.004
 -0.002  -0.039  -0.067   0.002  -0.088   0.030  -0.007   0.030  -0.048   0.295  -0.004   0.233   0.229  -0.009   0.048  -0.000
  0.019   0.001  -0.152  -0.042  -0.004   0.036   0.021   0.001   0.219  -0.206   0.149  -0.030  -0.545   0.034  -0.036   0.022


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0434: real time      0.0435
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7755: real time      0.7758
    STRESS:  cpu time      1.0815: real time      1.0816
    FORCOR:  cpu time      0.0208: real time      0.0208
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4244.19465  3881.13893-13593.63666    -8.58640   -21.90040   247.62489
  Hartree  9153.16419  8744.26579 -6571.00899    -3.73620   -15.11428   104.91559
  E(xc)   -1030.09562 -1030.04174 -1033.52223    -0.09171    -0.05813     0.86312
  Local  -18348.16650-17570.56132 15231.81318    13.08074    36.76064  -351.96788
  n-local  2080.69171  2082.76313  2093.74460     0.27695     0.37551    -5.39972
  augment  -541.38534  -539.43274  -537.13629     0.25208     0.13049    -0.29307
  Kinetic  3917.56059  3899.27574  3887.73263    -0.72476     0.02619     9.03365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.32567   -18.88156    -8.30312     0.47070     0.22002     4.77658
  in kB     -13.18642   -24.11273   -10.60351     0.60111     0.28098     6.09994
  external pressure =      -15.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.612E+02 -.107E+03 0.610E+03   0.589E+02 0.105E+03 -.605E+03   0.202E+01 0.293E+01 -.521E+01   -.113E-02 -.762E-02 0.615E-02
   -.980E+02 -.213E+03 -.583E+03   0.946E+02 0.211E+03 0.578E+03   0.343E+01 0.130E+01 0.503E+01   -.803E-03 -.562E-02 -.715E-02
   0.980E+02 -.140E+03 -.346E+02   -.958E+02 0.140E+03 0.309E+02   -.229E+01 -.523E+00 0.338E+01   0.177E-02 0.128E-02 -.199E-02
   -.579E+02 0.923E+02 0.597E+03   0.553E+02 -.902E+02 -.591E+03   0.230E+01 -.259E+01 -.482E+01   0.101E-02 0.200E-02 -.149E-01
   -.910E+02 0.184E+03 -.592E+03   0.873E+02 -.183E+03 0.587E+03   0.370E+01 -.350E+00 0.532E+01   -.415E-02 -.153E-01 -.158E-01
   0.983E+02 0.133E+03 -.338E+02   -.957E+02 -.134E+03 0.305E+02   -.269E+01 0.115E+01 0.305E+01   -.108E-02 0.122E-01 -.268E-01
   0.158E+02 -.133E+02 0.653E+03   -.149E+02 0.120E+02 -.647E+03   -.910E+00 0.692E+00 -.520E+01   0.591E-03 0.120E-01 0.918E-03
   0.138E+01 0.653E+02 -.498E+03   -.165E+01 -.634E+02 0.496E+03   0.223E+00 -.175E+01 0.306E+01   0.206E-02 0.231E-01 -.845E-02
   0.196E+02 0.245E+02 -.455E+02   -.200E+02 -.234E+02 0.424E+02   0.398E+00 -.148E+01 0.346E+01   0.409E-02 -.245E-01 -.938E-02
   0.246E+02 0.465E+02 0.639E+03   -.234E+02 -.451E+02 -.633E+03   -.120E+01 -.112E+01 -.467E+01   -.551E-03 0.120E-01 -.274E-02
   0.870E+01 -.333E+02 -.508E+03   -.840E+01 0.314E+02 0.504E+03   -.472E+00 0.152E+01 0.400E+01   -.621E-02 0.371E-01 -.127E-01
   0.101E+02 -.438E+02 -.745E+02   -.106E+02 0.431E+02 0.723E+02   0.561E+00 0.942E+00 0.217E+01   -.350E-02 -.203E-01 -.115E-01
   0.715E+01 -.531E+02 0.363E+03   -.616E+01 0.539E+02 -.362E+03   -.622E+00 -.116E+01 -.151E+01   0.405E-03 -.697E-02 0.327E-02
   0.185E+02 -.793E+02 -.341E+03   -.189E+02 0.787E+02 0.341E+03   0.459E+00 0.367E+00 0.203E+00   0.200E-02 -.144E-01 -.552E-02
   0.157E+02 0.489E+01 0.309E+02   -.157E+02 -.500E+01 -.306E+02   -.197E+00 -.534E-01 -.146E+00   0.101E-02 0.971E-02 -.654E-02
   0.252E+02 0.427E+02 0.357E+03   -.237E+02 -.436E+02 -.356E+03   -.159E+01 0.146E+01 -.138E+01   0.347E-04 -.663E-02 0.440E-03
   0.480E+01 0.693E+02 -.341E+03   -.539E+01 -.688E+02 0.341E+03   0.744E+00 0.156E+00 0.692E+00   -.715E-02 -.316E-01 -.103E-01
   0.535E+01 0.143E+02 0.235E+02   -.532E+01 -.141E+02 -.229E+02   0.363E-02 -.322E+00 -.807E+00   -.149E-02 0.992E-02 -.789E-02
   0.524E+02 0.422E+02 0.336E+03   -.534E+02 -.418E+02 -.337E+03   0.144E+01 0.106E+00 0.588E+00   -.344E-03 -.117E-02 -.142E-02
   0.958E+02 0.100E+03 -.350E+03   -.960E+02 -.101E+03 0.351E+03   0.803E+00 0.685E+00 -.123E+01   -.196E-01 0.150E-01 0.313E-02
   -.354E+02 0.434E+02 0.149E+02   0.358E+02 -.442E+02 -.147E+02   -.696E+00 0.881E+00 -.343E+00   -.593E-02 0.196E-01 -.307E-01
   0.546E+02 -.432E+02 0.341E+03   -.555E+02 0.428E+02 -.341E+03   0.137E+01 -.152E+00 0.287E+00   0.109E-02 -.433E-02 0.416E-02
   0.113E+03 -.113E+03 -.357E+03   -.113E+03 0.113E+03 0.357E+03   -.524E+00 -.273E+00 -.920E+00   0.323E-02 0.322E-02 -.486E-02
   -.291E+02 -.466E+02 0.322E+02   0.296E+02 0.472E+02 -.323E+02   -.629E+00 -.544E+00 0.217E+00   -.564E-04 0.329E-02 -.686E-03
   -.564E+02 -.556E+02 -.736E+02   0.563E+02 0.550E+02 0.736E+02   0.687E-01 0.663E+00 -.867E-01   -.229E-02 -.668E-02 -.799E-03
   -.264E+02 -.498E+02 0.298E+03   0.271E+02 0.505E+02 -.298E+03   -.124E+01 -.127E+01 -.956E+00   -.102E-02 0.146E-02 0.235E-02
   -.823E+02 -.714E+02 -.343E+03   0.813E+02 0.708E+02 0.342E+03   0.148E+01 0.730E+00 -.870E-01   -.220E-02 0.895E-02 -.294E-02
   -.464E+02 0.346E+02 -.805E+02   0.463E+02 -.342E+02 0.805E+02   -.706E-01 -.317E+00 0.193E+00   0.129E-01 -.120E-01 -.212E-01
   -.262E+02 0.571E+02 0.293E+03   0.269E+02 -.579E+02 -.293E+03   -.127E+01 0.123E+01 -.865E+00   0.327E-03 0.727E-02 -.265E-02
   -.643E+02 0.107E+03 -.337E+03   0.637E+02 -.105E+03 0.336E+03   0.631E+00 -.207E+01 0.394E+00   0.724E-02 0.228E-01 0.349E-02
 -----------------------------------------------------------------------------------------------
   -.520E+01 -.877E+00 -.363E+01   0.185E-12 0.568E-13 -.398E-12   0.522E+01 0.832E+00 0.382E+01   -.197E-01 0.436E-01 -.183E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.251952      0.568992      0.555480
      1.64421      4.24111      4.50962         0.001639     -0.209183      0.044056
      5.59532      3.26133      2.37772        -0.023446     -0.065972     -0.300001
      5.59290     10.85131      0.43811        -0.331974     -0.520579      0.774314
      5.24405     10.92959      4.55450        -0.020594      0.395958     -0.179087
      1.89066     12.07299      2.40061        -0.141749      0.094438     -0.282007
      0.94817      0.63679      0.43811        -0.015832     -0.504368      0.690680
      0.52435      0.63280      4.33333        -0.038857      0.174549      0.237170
      6.38062      7.22781      2.21873         0.056091     -0.399541      0.350277
      4.66562     14.69641      0.43811        -0.095553      0.324714      0.894587
      4.25256     14.76047      4.34604        -0.171899     -0.362446      0.354024
      2.60753      8.09887      2.33165         0.115238      0.245881     -0.102022
      1.06958      7.21918      0.43811         0.366208     -0.408518     -0.369356
      0.82014      6.81259      4.20521         0.077921     -0.246753     -0.053770
      6.14326      0.49394      2.30694        -0.207877     -0.151917      0.113512
      4.78703      8.11402      0.43811        -0.032442      0.514710     -0.388421
      4.57893      8.29640      4.17785         0.150893      0.624666      0.244720
      2.39832     14.89613      2.38130         0.034164     -0.122995     -0.165485
      2.71433     10.43072      0.43811         0.501283      0.592311      0.466991
      2.81094     12.24020      5.19812         0.666402      0.102415     -0.749987
      4.74677     12.55188      2.40936        -0.216174      0.171675     -0.210986
      6.43178      4.90248      0.43811         0.437330     -0.564591      0.344882
      6.66940      3.02064      5.14521         0.042650     -0.051954     -0.574499
      1.00922      2.73481      2.30610        -0.147191      0.011742      0.088340
      3.54990      5.25445      2.58717        -0.006855     -0.021162     -0.031361
      3.75909      2.19525      0.43811        -0.559730     -0.555586     -0.775893
      2.68757      1.62503      5.56176         0.435269      0.094398     -0.344456
      7.30629     10.00895      2.58482        -0.106070      0.118879      0.107462
      0.04164     13.13795      0.43811        -0.594374      0.521978     -0.716208
     -0.92557     13.85772      5.42469         0.077480     -0.371741     -0.022956
 -----------------------------------------------------------------------------------
    total drift:                                0.002830     -0.001552      0.004805


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.49785367 eV

  energy  without entropy=     -189.95500301  energy(sigma->0) =     -190.31690345
 
 d Force = 0.4956093E-02[-0.203E-02, 0.119E-01]  d Energy = 0.5182358E-02-0.226E-03
 d Force = 0.1791109E+02[ 0.176E+02, 0.183E+02]  d Ewald  = 0.1791378E+02-0.269E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0252: real time      0.0252


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -10.32567      0.47070      4.77658
      0.47070    -18.88156      0.22002
      4.77658      0.22002     -8.30312
  FORCES: max atom, RMS     1.008494    0.358245
  FORCE total and by dimension    1.962191    0.749987
  Stress total and by dimension   24.046742   18.881555


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0077
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1940: real time      0.1941
     LOOP+:  cpu time    129.5328: real time    129.9555


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9025: real time      1.9041
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9726: real time      1.9748

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.5109658E-01  (-0.6093282E+00)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3333136 magnetization 

 Broyden mixing:
  rms(total) = 0.13895E+00    rms(broyden)= 0.13893E+00
  rms(prec ) = 0.14207E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11338.35304284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.56541407
  PAW double counting   =     19422.04911543   -19091.30706081
  entropy T*S    EENTRO =        -0.54163069
  eigenvalues    EBANDS =     -2267.06380060
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.54894723 eV

  energy without entropy =     -190.00731654  energy(sigma->0) =     -190.36840367


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.7392: real time      2.7399
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8088: real time      2.8106

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.1461185E+00  (-0.9102026E-01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.2558494 magnetization 

 Broyden mixing:
  rms(total) = 0.88084E+00    rms(broyden)= 0.88075E+00
  rms(prec ) = 0.12028E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0498
  0.0498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11338.48556302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.56581203
  PAW double counting   =     19431.17198351   -19100.42921794
  entropy T*S    EENTRO =        -0.50481253
  eigenvalues    EBANDS =     -2267.11532599
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.69506572 eV

  energy without entropy =     -190.19025320  energy(sigma->0) =     -190.52679488


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0204
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1431: real time      3.1447
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2147: real time      3.2167

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.5508165E-01  (-0.9658409E-01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.2995955 magnetization 

 Broyden mixing:
  rms(total) = 0.54996E+00    rms(broyden)= 0.54969E+00
  rms(prec ) = 0.77644E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1411
  0.2576  0.0246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11338.55882427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.56773856
  PAW double counting   =     19431.26390792   -19100.52971101
  entropy T*S    EENTRO =        -0.48770018
  eigenvalues    EBANDS =     -2266.99745330
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.63998407 eV

  energy without entropy =     -190.15228389  energy(sigma->0) =     -190.47741735


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0213
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9823: real time      2.9826
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0526: real time      3.0537

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.2498776E+00  (-0.1608756E+00)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.0156975 magnetization 

 Broyden mixing:
  rms(total) = 0.18567E+01    rms(broyden)= 0.18566E+01
  rms(prec ) = 0.25660E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1927
  0.5348  0.0272  0.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11338.79230650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.56907235
  PAW double counting   =     19431.55040450   -19100.83032900
  entropy T*S    EENTRO =        -0.44145410
  eigenvalues    EBANDS =     -2267.04730708
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.88986163 eV

  energy without entropy =     -190.44840753  energy(sigma->0) =     -190.74271026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0218
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9338: real time      2.9342
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0450
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0055: real time      3.0070

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.3458875E-01  (-0.3055627E+00)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.1000187 magnetization 

 Broyden mixing:
  rms(total) = 0.12325E+01    rms(broyden)= 0.12322E+01
  rms(prec ) = 0.16201E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2139
  0.7767  0.0387  0.0246  0.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.11418097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57862866
  PAW double counting   =     19432.25312250   -19101.58527633
  entropy T*S    EENTRO =        -0.49006046
  eigenvalues    EBANDS =     -2266.59956448
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.85527287 eV

  energy without entropy =     -190.36521242  energy(sigma->0) =     -190.69191939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9460: real time      2.9491
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0165: real time      3.0200

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.1940629E+00  (-0.1200611E+00)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3988008 magnetization 

 Broyden mixing:
  rms(total) = 0.63555E+00    rms(broyden)= 0.63528E+00
  rms(prec ) = 0.84322E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1840
  0.8039  0.0457  0.0156  0.0275  0.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.68936346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.58615879
  PAW double counting   =     19433.18271700   -19102.56461691
  entropy T*S    EENTRO =        -0.45896115
  eigenvalues    EBANDS =     -2265.81920249
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.66121001 eV

  energy without entropy =     -190.20224885  energy(sigma->0) =     -190.50822296


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8602: real time      2.8608
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0449
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9305: real time      2.9315

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.5476839E-01  (-0.4874921E-01)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3695177 magnetization 

 Broyden mixing:
  rms(total) = 0.26269E+00    rms(broyden)= 0.26247E+00
  rms(prec ) = 0.36771E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1648
  0.8054  0.0699  0.0431  0.0156  0.0296  0.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11340.03186730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.58521465
  PAW double counting   =     19433.27558081   -19102.66167655
  entropy T*S    EENTRO =        -0.53882238
  eigenvalues    EBANDS =     -2265.33692906
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.60644162 eV

  energy without entropy =     -190.06761923  energy(sigma->0) =     -190.42683415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8940: real time      2.9073
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9635: real time      2.9771

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.7691980E-02  (-0.2898469E-01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.4674515 magnetization 

 Broyden mixing:
  rms(total) = 0.32996E+00    rms(broyden)= 0.32985E+00
  rms(prec ) = 0.46868E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1576
  0.7949  0.1568  0.0483  0.0400  0.0155  0.0238  0.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.81689919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.58411885
  PAW double counting   =     19433.24167336   -19102.61643430
  entropy T*S    EENTRO =        -0.48215253
  eigenvalues    EBANDS =     -2265.62649799
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.61413360 eV

  energy without entropy =     -190.13198107  energy(sigma->0) =     -190.45341609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7578: real time      2.7730
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8280: real time      2.8436

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.2221332E-02  (-0.2435187E-01)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.3564369 magnetization 

 Broyden mixing:
  rms(total) = 0.30809E+00    rms(broyden)= 0.30798E+00
  rms(prec ) = 0.40784E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1692
  0.6976  0.4558  0.0569  0.0469  0.0337  0.0155  0.0237  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.47009224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.58081327
  PAW double counting   =     19432.96577190   -19102.32358036
  entropy T*S    EENTRO =        -0.53087202
  eigenvalues    EBANDS =     -2265.94045369
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.61635493 eV

  energy without entropy =     -190.08548291  energy(sigma->0) =     -190.43939759


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9672: real time      3.0126
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0366: real time      3.0827

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.4001207E-02  (-0.1890349E-01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3534103 magnetization 

 Broyden mixing:
  rms(total) = 0.29393E+00    rms(broyden)= 0.29384E+00
  rms(prec ) = 0.39002E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1690
  0.6324  0.6324  0.0610  0.0610  0.0357  0.0357  0.0155  0.0235  0.0235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.23475687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57403164
  PAW double counting   =     19432.35106365   -19101.65896314
  entropy T*S    EENTRO =        -0.52944068
  eigenvalues    EBANDS =     -2266.21634653
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.61235372 eV

  energy without entropy =     -190.08291304  energy(sigma->0) =     -190.43587350


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.9424: real time      2.9526
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0126: real time      3.0234

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.1294132E-01  (-0.1243659E-01)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3263152 magnetization 

 Broyden mixing:
  rms(total) = 0.13312E+00    rms(broyden)= 0.13300E+00
  rms(prec ) = 0.17351E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1646
  0.6535  0.6535  0.0806  0.0806  0.0466  0.0155  0.0368  0.0320  0.0235  0.0235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.00963757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57213491
  PAW double counting   =     19432.18359604   -19101.48139239
  entropy T*S    EENTRO =        -0.53794739
  eigenvalues    EBANDS =     -2266.42822422
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59941240 eV

  energy without entropy =     -190.06146501  energy(sigma->0) =     -190.42009661


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8629: real time      2.9178
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0454: real time      0.0455
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9346: real time      2.9898

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2826211E-02  (-0.7636216E-02)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3132318 magnetization 

 Broyden mixing:
  rms(total) = 0.19059E+00    rms(broyden)= 0.19055E+00
  rms(prec ) = 0.24951E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2476
  0.9904  0.9904  0.4578  0.0674  0.0467  0.0467  0.0155  0.0330  0.0235  0.0235
  0.0286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11338.93177918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57131334
  PAW double counting   =     19432.16885371   -19101.46070539
  entropy T*S    EENTRO =        -0.54386727
  eigenvalues    EBANDS =     -2266.50811203
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.60223861 eV

  energy without entropy =     -190.05837135  energy(sigma->0) =     -190.42094953


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0212
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9014: real time      2.9094
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9730: real time      2.9815

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.6438641E-03  (-0.5968264E-02)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.3411268 magnetization 

 Broyden mixing:
  rms(total) = 0.13201E+00    rms(broyden)= 0.13196E+00
  rms(prec ) = 0.16973E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2549
  1.1139  1.1139  0.4744  0.0706  0.0655  0.0538  0.0429  0.0155  0.0333  0.0235
  0.0235  0.0285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.23394687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57306153
  PAW double counting   =     19432.62265171   -19101.92230873
  entropy T*S    EENTRO =        -0.53992673
  eigenvalues    EBANDS =     -2266.20318386
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.60159475 eV

  energy without entropy =     -190.06166802  energy(sigma->0) =     -190.42161917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0209
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9362: real time      2.9363
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0082: real time      3.0087

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3832019E-02  (-0.3995877E-02)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3549422 magnetization 

 Broyden mixing:
  rms(total) = 0.84965E-01    rms(broyden)= 0.84915E-01
  rms(prec ) = 0.10916E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2471
  1.1393  1.1393  0.4651  0.1186  0.0667  0.0667  0.0461  0.0461  0.0155  0.0332
  0.0235  0.0235  0.0284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.24898816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57341669
  PAW double counting   =     19432.73672629   -19102.03749143
  entropy T*S    EENTRO =        -0.53441365
  eigenvalues    EBANDS =     -2266.18907068
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59776273 eV

  energy without entropy =     -190.06334909  energy(sigma->0) =     -190.41962485


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8962: real time      2.8966
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9673: real time      2.9681

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.1742550E-03  (-0.2070512E-02)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3447397 magnetization 

 Broyden mixing:
  rms(total) = 0.83768E-01    rms(broyden)= 0.83731E-01
  rms(prec ) = 0.10836E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3155
  1.4595  1.4595  0.5494  0.5494  0.0733  0.0673  0.0497  0.0450  0.0155  0.0398
  0.0332  0.0235  0.0235  0.0283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.26435508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57313277
  PAW double counting   =     19432.73716105   -19102.03665582
  entropy T*S    EENTRO =        -0.54067931
  eigenvalues    EBANDS =     -2266.16859880
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59793699 eV

  energy without entropy =     -190.05725767  energy(sigma->0) =     -190.41771055


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0209
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0545: real time      3.0546
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1254: real time      3.1258

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.2255850E-03  (-0.2454123E-02)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3264616 magnetization 

 Broyden mixing:
  rms(total) = 0.79487E-01    rms(broyden)= 0.79450E-01
  rms(prec ) = 0.10430E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3050
  1.4976  1.4976  0.5556  0.5556  0.0711  0.0711  0.0685  0.0155  0.0498  0.0447
  0.0235  0.0235  0.0283  0.0332  0.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.11673728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57033279
  PAW double counting   =     19432.64773380   -19101.92277457
  entropy T*S    EENTRO =        -0.54192149
  eigenvalues    EBANDS =     -2266.33640287
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59771140 eV

  energy without entropy =     -190.05578992  energy(sigma->0) =     -190.41707091


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8956: real time      2.8962
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9657: real time      2.9666

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.7879283E-03  (-0.1648106E-02)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3278000 magnetization 

 Broyden mixing:
  rms(total) = 0.49895E-01    rms(broyden)= 0.49848E-01
  rms(prec ) = 0.64626E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3707
  2.4310  1.3677  0.6169  0.6169  0.4469  0.0751  0.0676  0.0155  0.0507  0.0507
  0.0235  0.0235  0.0449  0.0283  0.0332  0.0385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.12843372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57018642
  PAW double counting   =     19432.64318106   -19101.91682537
  entropy T*S    EENTRO =        -0.54443877
  eigenvalues    EBANDS =     -2266.32265130
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59692347 eV

  energy without entropy =     -190.05248470  energy(sigma->0) =     -190.41544388


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7891: real time      2.7892
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8590: real time      2.8594

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.8605952E-04  (-0.1127388E-02)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3216945 magnetization 

 Broyden mixing:
  rms(total) = 0.50243E-01    rms(broyden)= 0.50214E-01
  rms(prec ) = 0.65065E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3858
  2.6570  1.4053  0.6964  0.6964  0.4739  0.1771  0.0752  0.0676  0.0155  0.0526
  0.0498  0.0235  0.0235  0.0450  0.0283  0.0332  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.17429602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.56920194
  PAW double counting   =     19432.64314329   -19101.90007530
  entropy T*S    EENTRO =        -0.54617216
  eigenvalues    EBANDS =     -2266.29086950
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59700953 eV

  energy without entropy =     -190.05083738  energy(sigma->0) =     -190.41495215


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7627: real time      2.7631
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8335: real time      2.8342

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.2864739E-03  (-0.8978786E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3231303 magnetization 

 Broyden mixing:
  rms(total) = 0.32418E-01    rms(broyden)= 0.32369E-01
  rms(prec ) = 0.40320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4484
  3.3968  1.3465  0.8088  0.8088  0.5497  0.5497  0.1580  0.0752  0.0676  0.0155
  0.0525  0.0499  0.0235  0.0235  0.0450  0.0283  0.0332  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.20516012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.56949685
  PAW double counting   =     19432.61494397   -19101.86767084
  entropy T*S    EENTRO =        -0.54488126
  eigenvalues    EBANDS =     -2266.26550988
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59672306 eV

  energy without entropy =     -190.05184180  energy(sigma->0) =     -190.41509597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7195: real time      2.7230
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7912: real time      2.7950

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.1994696E-04  (-0.9254094E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3321205 magnetization 

 Broyden mixing:
  rms(total) = 0.28538E-01    rms(broyden)= 0.28480E-01
  rms(prec ) = 0.35482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4995
  4.0203  1.2295  0.9833  0.9833  0.5896  0.5896  0.4918  0.1494  0.0752  0.0676
  0.0525  0.0499  0.0155  0.0235  0.0235  0.0450  0.0283  0.0332  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.30435150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57114125
  PAW double counting   =     19432.60516617   -19101.85628408
  entropy T*S    EENTRO =        -0.54322178
  eigenvalues    EBANDS =     -2266.17125127
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59674301 eV

  energy without entropy =     -190.05352122  energy(sigma->0) =     -190.41566908


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0210
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.2989: real time      2.2992
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.3707: real time      2.3713

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) : 0.5610048E-04  (-0.7088505E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3291381 magnetization 

 Broyden mixing:
  rms(total) = 0.24872E-01    rms(broyden)= 0.24808E-01
  rms(prec ) = 0.30779E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5355
  4.3917  1.2394  1.0909  1.0909  0.6857  0.6857  0.4618  0.4618  0.1483  0.0752
  0.0676  0.0525  0.0499  0.0155  0.0235  0.0235  0.0450  0.0283  0.0332  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.33373222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57202331
  PAW double counting   =     19432.55557327   -19101.80383525
  entropy T*S    EENTRO =        -0.54465843
  eigenvalues    EBANDS =     -2266.14411579
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59668691 eV

  energy without entropy =     -190.05202848  energy(sigma->0) =     -190.41513410


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1781: real time      2.1785
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2496: real time      2.2502

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.7194220E-04  (-0.8795250E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3360461 magnetization 

 Broyden mixing:
  rms(total) = 0.19641E-01    rms(broyden)= 0.19560E-01
  rms(prec ) = 0.22414E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5633
  4.5738  1.2981  1.2981  1.0527  0.7675  0.7675  0.5529  0.5529  0.3642  0.1479
  0.0752  0.0676  0.0525  0.0499  0.0155  0.0235  0.0235  0.0450  0.0283  0.0332
  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36278554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57306172
  PAW double counting   =     19432.52941992   -19101.77714645
  entropy T*S    EENTRO =        -0.54239671
  eigenvalues    EBANDS =     -2266.11897000
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59675885 eV

  energy without entropy =     -190.05436213  energy(sigma->0) =     -190.41595994


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1589: real time      2.1590
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2301: real time      2.2305

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.6855092E-04  (-0.6794943E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3353674 magnetization 

 Broyden mixing:
  rms(total) = 0.17734E-01    rms(broyden)= 0.17645E-01
  rms(prec ) = 0.20326E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6015
  4.7290  1.5885  1.5885  0.9965  0.8570  0.8570  0.5855  0.5855  0.5322  0.3120
  0.1478  0.0752  0.0676  0.0155  0.0235  0.0235  0.0525  0.0499  0.0283  0.0332
  0.0450  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.37702691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57368403
  PAW double counting   =     19432.55316075   -19101.80315918
  entropy T*S    EENTRO =        -0.54283696
  eigenvalues    EBANDS =     -2266.10257024
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59669030 eV

  energy without entropy =     -190.05385333  energy(sigma->0) =     -190.41574464


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.1726: real time      2.1736
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2429: real time      2.2441

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.6282662E-04  (-0.8606423E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3406246 magnetization 

 Broyden mixing:
  rms(total) = 0.17093E-01    rms(broyden)= 0.17000E-01
  rms(prec ) = 0.18514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  4.8214  1.8776  1.8776  0.9494  0.9494  0.9369  0.6753  0.6753  0.5282  0.5282
  0.2846  0.1478  0.0752  0.0676  0.0155  0.0235  0.0235  0.0525  0.0499  0.0283
  0.0332  0.0450  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.38801329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57404082
  PAW double counting   =     19432.60220775   -19101.85258704
  entropy T*S    EENTRO =        -0.54113562
  eigenvalues    EBANDS =     -2266.09332396
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59675312 eV

  energy without entropy =     -190.05561751  energy(sigma->0) =     -190.41637458


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1590: real time      2.1591
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2308: real time      2.2315

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.6094060E-04  (-0.6691214E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3367672 magnetization 

 Broyden mixing:
  rms(total) = 0.16395E-01    rms(broyden)= 0.16300E-01
  rms(prec ) = 0.18280E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6821
  4.9086  2.1735  2.1735  1.0707  1.0707  0.9586  0.7591  0.7591  0.5733  0.5733
  0.4762  0.2725  0.1478  0.0752  0.0676  0.0155  0.0235  0.0235  0.0525  0.0499
  0.0283  0.0332  0.0450  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.38590770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57392736
  PAW double counting   =     19432.67742283   -19101.92833869
  entropy T*S    EENTRO =        -0.54263049
  eigenvalues    EBANDS =     -2266.09322371
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59669218 eV

  energy without entropy =     -190.05406169  energy(sigma->0) =     -190.41581535


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0217
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1445: real time      2.1447
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.2160: real time      2.2171

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.6320555E-04  (-0.8563043E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3401860 magnetization 

 Broyden mixing:
  rms(total) = 0.17053E-01    rms(broyden)= 0.16960E-01
  rms(prec ) = 0.18500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7155
  4.9818  2.4708  2.4708  1.1501  1.1501  1.0071  0.8099  0.8099  0.6024  0.6024
  0.5521  0.4137  0.2652  0.1478  0.0752  0.0676  0.0155  0.0235  0.0235  0.0525
  0.0499  0.0283  0.0332  0.0450  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.38313899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57370949
  PAW double counting   =     19432.75667155   -19102.00664067
  entropy T*S    EENTRO =        -0.54128347
  eigenvalues    EBANDS =     -2266.09813151
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59675539 eV

  energy without entropy =     -190.05547192  energy(sigma->0) =     -190.41632757


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1626: real time      2.1630
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.2336: real time      2.2343

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.6705026E-04  (-0.6620323E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369878 magnetization 

 Broyden mixing:
  rms(total) = 0.15905E-01    rms(broyden)= 0.15807E-01
  rms(prec ) = 0.17583E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7463
  4.9402  3.2784  2.2827  1.2397  1.2397  1.0500  0.8553  0.8553  0.6545  0.6545
  0.5616  0.5616  0.3680  0.2615  0.1478  0.0752  0.0676  0.0155  0.0235  0.0235
  0.0525  0.0499  0.0283  0.0332  0.0450  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.37917330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57353889
  PAW double counting   =     19432.84152070   -19102.09271589
  entropy T*S    EENTRO =        -0.54258790
  eigenvalues    EBANDS =     -2266.09932904
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59668834 eV

  energy without entropy =     -190.05410043  energy(sigma->0) =     -190.41582570


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1567: real time      2.1568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.2283: real time      2.2287

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5919863E-04  (-0.8485823E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3404383 magnetization 

 Broyden mixing:
  rms(total) = 0.17265E-01    rms(broyden)= 0.17174E-01
  rms(prec ) = 0.18944E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  4.5672  4.4231  2.1670  1.3625  1.2705  1.2705  0.9085  0.9085  0.7478  0.7478
  0.5895  0.5895  0.5219  0.3340  0.2582  0.1478  0.0752  0.0676  0.0155  0.0235
  0.0235  0.0525  0.0499  0.0283  0.0332  0.0450  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.37486695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57331832
  PAW double counting   =     19432.90563778   -19102.15593409
  entropy T*S    EENTRO =        -0.54124250
  eigenvalues    EBANDS =     -2266.10571831
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59674754 eV

  energy without entropy =     -190.05550504  energy(sigma->0) =     -190.41633337


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.1287: real time      2.1352
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1987: real time      2.2055

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.6769965E-04  (-0.6573321E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369951 magnetization 

 Broyden mixing:
  rms(total) = 0.15727E-01    rms(broyden)= 0.15629E-01
  rms(prec ) = 0.17318E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8107
  4.7557  4.7557  2.1268  1.6232  1.2844  1.2844  0.9349  0.9349  0.7812  0.7812
  0.6210  0.6210  0.5617  0.4685  0.3084  0.2552  0.1478  0.0752  0.0676  0.0155
  0.0235  0.0235  0.0283  0.0332  0.0525  0.0499  0.0450  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.37122713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57321673
  PAW double counting   =     19432.95422465   -19102.20548652
  entropy T*S    EENTRO =        -0.54263883
  eigenvalues    EBANDS =     -2266.10682695
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59667984 eV

  energy without entropy =     -190.05404100  energy(sigma->0) =     -190.41580023


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1514: real time      2.1612
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2234: real time      2.2334

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5726073E-04  (-0.8399820E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403847 magnetization 

 Broyden mixing:
  rms(total) = 0.17132E-01    rms(broyden)= 0.17041E-01
  rms(prec ) = 0.18775E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8399
  4.9655  4.9655  2.0423  2.0423  1.3328  1.3328  0.9963  0.9963  0.8272  0.8272
  0.6413  0.6413  0.5884  0.5884  0.4212  0.2944  0.2530  0.1478  0.0752  0.0676
  0.0155  0.0235  0.0235  0.0283  0.0332  0.0525  0.0499  0.0450  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36918544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57309241
  PAW double counting   =     19432.98438523   -19102.23462009
  entropy T*S    EENTRO =        -0.54128371
  eigenvalues    EBANDS =     -2266.11118371
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59673710 eV

  energy without entropy =     -190.05545339  energy(sigma->0) =     -190.41630919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1334: real time      2.1336
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2036: real time      2.2041

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.6612218E-04  (-0.6520238E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369415 magnetization 

 Broyden mixing:
  rms(total) = 0.15641E-01    rms(broyden)= 0.15542E-01
  rms(prec ) = 0.17191E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8602
  5.1207  5.1207  2.1889  2.1889  1.3844  1.3844  1.0095  1.0095  0.8391  0.8391
  0.7304  0.7304  0.5931  0.5931  0.5434  0.3902  0.2877  0.2519  0.1478  0.0752
  0.0676  0.0155  0.0235  0.0235  0.0283  0.0332  0.0525  0.0499  0.0450  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36833361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57309345
  PAW double counting   =     19433.00389548   -19102.25517663
  entropy T*S    EENTRO =        -0.54268640
  eigenvalues    EBANDS =     -2266.10952148
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59667098 eV

  energy without entropy =     -190.05398458  energy(sigma->0) =     -190.41577551


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1740: real time      2.1815
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2442: real time      2.2519

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5760728E-04  (-0.8340095E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403468 magnetization 

 Broyden mixing:
  rms(total) = 0.17102E-01    rms(broyden)= 0.17012E-01
  rms(prec ) = 0.18771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8925
  5.3068  5.3068  2.3843  2.3843  1.4029  1.4029  1.1496  1.1496  0.8891  0.8891
  0.7796  0.7796  0.6326  0.6326  0.5647  0.5096  0.3683  0.2836  0.2512  0.1478
  0.0752  0.0676  0.0155  0.0235  0.0235  0.0283  0.0332  0.0525  0.0499  0.0450
  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36794641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57302970
  PAW double counting   =     19433.01308823   -19102.26334350
  entropy T*S    EENTRO =        -0.54131444
  eigenvalues    EBANDS =     -2266.11230038
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59672858 eV

  energy without entropy =     -190.05541414  energy(sigma->0) =     -190.41629044


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.1491: real time      2.1498
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2213: real time      2.2222

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.6438757E-04  (-0.6481404E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369296 magnetization 

 Broyden mixing:
  rms(total) = 0.15606E-01    rms(broyden)= 0.15508E-01
  rms(prec ) = 0.17142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8947
  5.4204  5.4204  2.4758  2.4758  1.3823  1.3823  1.2018  1.2018  0.9024  0.9024
  0.7619  0.7619  0.6225  0.6225  0.5886  0.5886  0.4560  0.3354  0.2774  0.2502
  0.1478  0.0752  0.0676  0.0155  0.0235  0.0235  0.0525  0.0499  0.0283  0.0332
  0.0450  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36788495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57307192
  PAW double counting   =     19433.01924951   -19102.27060650
  entropy T*S    EENTRO =        -0.54270912
  eigenvalues    EBANDS =     -2266.10984327
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59666419 eV

  energy without entropy =     -190.05395507  energy(sigma->0) =     -190.41576115


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1485: real time      2.1512
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2194: real time      2.2224

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5790059E-04  (-0.8295064E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403371 magnetization 

 Broyden mixing:
  rms(total) = 0.17070E-01    rms(broyden)= 0.16980E-01
  rms(prec ) = 0.18753E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9341
  5.6986  5.6986  2.6771  2.6771  1.3397  1.3397  1.3370  1.3370  0.9438  0.9438
  0.8063  0.8063  0.7715  0.7715  0.6038  0.6038  0.5658  0.4439  0.3321  0.2771
  0.2502  0.1478  0.0752  0.0676  0.0155  0.0235  0.0235  0.0525  0.0499  0.0283
  0.0332  0.0450  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36788989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57302598
  PAW double counting   =     19433.02065097   -19102.27098391
  entropy T*S    EENTRO =        -0.54132987
  eigenvalues    EBANDS =     -2266.11225359
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59672210 eV

  energy without entropy =     -190.05539223  energy(sigma->0) =     -190.41627881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0199
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.1169: real time      2.1177
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1884: real time      2.1895

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.6296334E-04  (-0.6454494E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369242 magnetization 

 Broyden mixing:
  rms(total) = 0.15599E-01    rms(broyden)= 0.15501E-01
  rms(prec ) = 0.17132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9333
  6.1003  5.5450  2.7328  2.7328  1.3655  1.3655  1.3661  1.3661  0.9592  0.9592
  0.7767  0.7767  0.7014  0.7014  0.6048  0.6048  0.5936  0.5936  0.4352  0.3265
  0.2760  0.2501  0.1478  0.0752  0.0676  0.0155  0.0235  0.0235  0.0525  0.0499
  0.0283  0.0332  0.0450  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36798021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57307661
  PAW double counting   =     19433.02238668   -19102.27382881
  entropy T*S    EENTRO =        -0.54272777
  eigenvalues    EBANDS =     -2266.10964384
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59665913 eV

  energy without entropy =     -190.05393137  energy(sigma->0) =     -190.41574988


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.1277: real time      2.1549
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1985: real time      2.2260

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5806575E-04  (-0.8262866E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403249 magnetization 

 Broyden mixing:
  rms(total) = 0.17020E-01    rms(broyden)= 0.16930E-01
  rms(prec ) = 0.18701E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9621
  6.9132  5.2945  2.8482  2.8482  1.4284  1.4284  1.4402  1.1293  0.9934  0.9934
  0.8062  0.8062  0.8096  0.8096  0.8069  0.6684  0.6684  0.5780  0.5413  0.4145
  0.3211  0.2752  0.2500  0.1478  0.0752  0.0676  0.0155  0.0235  0.0235  0.0525
  0.0499  0.0450  0.0283  0.0332  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36798564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57303101
  PAW double counting   =     19433.02153971   -19102.27194382
  entropy T*S    EENTRO =        -0.54134523
  eigenvalues    EBANDS =     -2266.11207143
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59671720 eV

  energy without entropy =     -190.05537197  energy(sigma->0) =     -190.41626879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.1294: real time      2.1808
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0439
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2000: real time      2.2517

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.6176639E-04  (-0.6436255E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369204 magnetization 

 Broyden mixing:
  rms(total) = 0.15599E-01    rms(broyden)= 0.15501E-01
  rms(prec ) = 0.17129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9855
  7.4879  5.2383  2.9905  2.9905  1.5343  1.5343  1.5012  1.1358  1.1358  0.9613
  0.9613  0.8814  0.8814  0.7609  0.6632  0.6632  0.6324  0.6324  0.5706  0.4972
  0.3859  0.3131  0.2742  0.2499  0.1478  0.0752  0.0676  0.0155  0.0525  0.0499
  0.0450  0.0235  0.0235  0.0332  0.0387  0.0283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36806116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57308119
  PAW double counting   =     19433.02247160   -19102.27397838
  entropy T*S    EENTRO =        -0.54274086
  eigenvalues    EBANDS =     -2266.10948603
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59665543 eV

  energy without entropy =     -190.05391457  energy(sigma->0) =     -190.41574181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1193: real time      2.1199
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1905: real time      2.1913

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5796630E-04  (-0.8238955E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403183 magnetization 

 Broyden mixing:
  rms(total) = 0.16977E-01    rms(broyden)= 0.16887E-01
  rms(prec ) = 0.18654E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0340
  8.1135  5.2879  3.3445  3.3445  1.8850  1.6945  1.6945  1.1451  1.1451  0.9895
  0.9062  0.9062  0.7111  0.7111  0.7801  0.7801  0.7011  0.6234  0.6234  0.5725
  0.4832  0.3799  0.3121  0.2741  0.2499  0.1478  0.0752  0.0676  0.0155  0.0525
  0.0499  0.0450  0.0235  0.0235  0.0283  0.0387  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36804058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57303400
  PAW double counting   =     19433.02115083   -19102.27160545
  entropy T*S    EENTRO =        -0.54135615
  eigenvalues    EBANDS =     -2266.11195426
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59671340 eV

  energy without entropy =     -190.05535725  energy(sigma->0) =     -190.41626135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.1163: real time      2.1165
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1878: real time      2.1882

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.6071783E-04  (-0.6422681E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369174 magnetization 

 Broyden mixing:
  rms(total) = 0.15620E-01    rms(broyden)= 0.15522E-01
  rms(prec ) = 0.17154E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0153
  8.0995  5.2881  3.3886  3.3886  1.8740  1.7194  1.7194  1.1473  1.1473  0.9836
  0.9098  0.9098  0.7039  0.7039  0.7734  0.7734  0.6976  0.6242  0.6242  0.5731
  0.4848  0.3853  0.3146  0.2746  0.2500  0.1478  0.0752  0.0676  0.0155  0.0235
  0.0235  0.0525  0.0499  0.0450  0.0283  0.0332  0.0387  0.2212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36812386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57308311
  PAW double counting   =     19433.02193057   -19102.27348050
  entropy T*S    EENTRO =        -0.54275283
  eigenvalues    EBANDS =     -2266.10936737
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59665268 eV

  energy without entropy =     -190.05389985  energy(sigma->0) =     -190.41573507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1176: real time      2.1177
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1899: real time      2.1903

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5810972E-04  (-0.8222175E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403150 magnetization 

 Broyden mixing:
  rms(total) = 0.16937E-01    rms(broyden)= 0.16847E-01
  rms(prec ) = 0.18611E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0502
  8.5491  5.3097  3.6248  3.6248  1.9297  1.8052  1.8052  1.1507  1.1507  0.9897
  0.9198  0.9198  0.7774  0.7774  0.6724  0.6724  0.7652  0.7652  0.6828  0.6126
  0.6126  0.5720  0.4659  0.3671  0.3089  0.2738  0.2499  0.1478  0.0752  0.0676
  0.0155  0.0235  0.0235  0.0525  0.0499  0.0450  0.0283  0.0332  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36807375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57303499
  PAW double counting   =     19433.02042576   -19102.27090945
  entropy T*S    EENTRO =        -0.54136613
  eigenvalues    EBANDS =     -2266.11188042
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59671079 eV

  energy without entropy =     -190.05534466  energy(sigma->0) =     -190.41625541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.1953: real time      2.1957
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0460: real time      0.0460
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2686: real time      2.2693

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.5980713E-04  (-0.6413758E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369143 magnetization 

 Broyden mixing:
  rms(total) = 0.15640E-01    rms(broyden)= 0.15543E-01
  rms(prec ) = 0.17175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0625
  8.7945  5.3480  3.8086  3.8086  1.9213  1.8526  1.8526  1.1459  1.1459  0.9147
  0.9147  0.9800  0.8951  0.8951  0.7257  0.7257  0.7728  0.7728  0.6799  0.6334
  0.6334  0.5747  0.5090  0.4170  0.3470  0.3054  0.2737  0.2499  0.1478  0.0752
  0.0676  0.0155  0.0235  0.0235  0.0525  0.0499  0.0450  0.0283  0.0332  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36810395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57308221
  PAW double counting   =     19433.02146500   -19102.27303424
  entropy T*S    EENTRO =        -0.54276238
  eigenvalues    EBANDS =     -2266.10935582
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59665098 eV

  energy without entropy =     -190.05388860  energy(sigma->0) =     -190.41573019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1339: real time      2.1340
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2046: real time      2.2050

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5794007E-04  (-0.8210118E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403134 magnetization 

 Broyden mixing:
  rms(total) = 0.16903E-01    rms(broyden)= 0.16813E-01
  rms(prec ) = 0.18574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0628
  8.9390  5.3967  3.9316  3.9316  1.9861  1.8182  1.8182  1.0680  1.0680  1.1134
  1.1134  1.0209  0.8869  0.8869  0.7203  0.7203  0.7577  0.7577  0.6924  0.6220
  0.6220  0.5736  0.4680  0.4353  0.4353  0.3592  0.3069  0.2737  0.2499  0.1478
  0.0752  0.0676  0.0155  0.0235  0.0235  0.0525  0.0499  0.0450  0.0283  0.0332
  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36808601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57303440
  PAW double counting   =     19433.01979948   -19102.27029546
  entropy T*S    EENTRO =        -0.54137314
  eigenvalues    EBANDS =     -2266.11184640
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59670892 eV

  energy without entropy =     -190.05533579  energy(sigma->0) =     -190.41625121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.1230: real time      2.1231
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1946: real time      2.1950

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.5917998E-04  (-0.6407283E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369113 magnetization 

 Broyden mixing:
  rms(total) = 0.15666E-01    rms(broyden)= 0.15569E-01
  rms(prec ) = 0.17204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0872
  9.1206  5.4807  4.1767  4.1767  2.0669  1.8110  1.8110  1.2457  1.2457  1.1331
  1.1331  1.0120  0.8683  0.8683  0.7780  0.7780  0.6619  0.6619  0.7362  0.7362
  0.6213  0.6213  0.6322  0.5798  0.5149  0.4168  0.3465  0.3054  0.2737  0.2499
  0.1478  0.0752  0.0676  0.0155  0.0235  0.0235  0.0525  0.0499  0.0450  0.0283
  0.0332  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36811730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57308099
  PAW double counting   =     19433.02098456   -19102.27256285
  entropy T*S    EENTRO =        -0.54277185
  eigenvalues    EBANDS =     -2266.10932150
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59664974 eV

  energy without entropy =     -190.05387789  energy(sigma->0) =     -190.41572579


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0212
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1187: real time      2.1191
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0457: real time      0.0458
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1928: real time      2.1935

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5774425E-04  (-0.8201432E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403136 magnetization 

 Broyden mixing:
  rms(total) = 0.16868E-01    rms(broyden)= 0.16778E-01
  rms(prec ) = 0.18535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1031
  9.5255  5.5181  4.2663  4.2663  2.1049  1.7868  1.7868  1.4931  1.4931  1.1615
  1.1615  1.0159  0.9010  0.9010  0.7742  0.7742  0.7019  0.7019  0.7446  0.7446
  0.6272  0.6272  0.6283  0.5844  0.5190  0.4568  0.3957  0.3413  0.3048  0.2736
  0.2499  0.1478  0.0752  0.0676  0.0155  0.0235  0.0235  0.0525  0.0499  0.0450
  0.0283  0.0332  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36811183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57303398
  PAW double counting   =     19433.01918801   -19102.26969182
  entropy T*S    EENTRO =        -0.54137988
  eigenvalues    EBANDS =     -2266.11180416
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59670749 eV

  energy without entropy =     -190.05532761  energy(sigma->0) =     -190.41624753


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1175: real time      2.1176
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.1897: real time      2.1901

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.5862219E-04  (-0.6403493E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369077 magnetization 

 Broyden mixing:
  rms(total) = 0.15693E-01    rms(broyden)= 0.15596E-01
  rms(prec ) = 0.17234E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1002
  9.6385  5.5305  4.3805  4.3805  2.0310  1.8476  1.8476  1.5292  1.5292  1.1794
  1.1794  1.0221  0.9046  0.9046  0.7946  0.7946  0.7015  0.7015  0.7479  0.7479
  0.6316  0.6316  0.6236  0.5828  0.5113  0.4256  0.4256  0.4117  0.3429  0.3048
  0.2736  0.2499  0.1478  0.0752  0.0676  0.0155  0.0235  0.0235  0.0525  0.0499
  0.0450  0.0283  0.0332  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36811393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57307923
  PAW double counting   =     19433.02060426   -19102.27218502
  entropy T*S    EENTRO =        -0.54278016
  eigenvalues    EBANDS =     -2266.10931145
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59664886 eV

  energy without entropy =     -190.05386870  energy(sigma->0) =     -190.41572214


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1153: real time      2.1154
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1874: real time      2.1879

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5748710E-04  (-0.8196616E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403133 magnetization 

 Broyden mixing:
  rms(total) = 0.16837E-01    rms(broyden)= 0.16747E-01
  rms(prec ) = 0.18500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0660
 10.1914  5.1521  3.5317  3.5317  1.4019  1.4019  1.6679  1.6679  1.6029  0.9257
  0.9257  0.7066  0.7066  0.5516  0.5516  0.7144  0.7144  0.8107  0.8107  0.5659
  0.5659  0.2246  0.2246  0.6256  0.6256  0.5720  0.5720  0.5132  0.0295  0.0295
  0.0992  0.0151  0.0249  0.0321  0.0747  0.0701  0.0631  0.0434  0.0513  0.0513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36814604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57303303
  PAW double counting   =     19433.01870188   -19102.26920746
  entropy T*S    EENTRO =        -0.54138574
  eigenvalues    EBANDS =     -2266.11176023
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59670635 eV

  energy without entropy =     -190.05532061  energy(sigma->0) =     -190.41624444


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.1734: real time      2.1752
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2460: real time      2.2480

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.5813572E-04  (-0.6402008E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369126 magnetization 

 Broyden mixing:
  rms(total) = 0.15720E-01    rms(broyden)= 0.15623E-01
  rms(prec ) = 0.17264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0875
 10.4631  5.1542  3.8010  3.8010  1.6113  1.6113  1.3714  1.3714  1.4593  0.9759
  0.9759  0.9956  0.9956  0.7046  0.7046  0.7255  0.7255  0.7857  0.7857  0.5119
  0.5119  0.2674  0.2674  0.6321  0.6321  0.5747  0.5747  0.5033  0.5033  0.1130
  0.0236  0.0236  0.0188  0.0243  0.0321  0.0663  0.0724  0.0724  0.0429  0.0514
  0.0514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36825547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57307940
  PAW double counting   =     19433.02048272   -19102.27206833
  entropy T*S    EENTRO =        -0.54278724
  eigenvalues    EBANDS =     -2266.10915750
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59664822 eV

  energy without entropy =     -190.05386098  energy(sigma->0) =     -190.41571914


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.1263: real time      2.1263
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1970: real time      2.1974

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5733205E-04  (-0.8194673E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403150 magnetization 

 Broyden mixing:
  rms(total) = 0.16804E-01    rms(broyden)= 0.16714E-01
  rms(prec ) = 0.18463E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1189
 10.8271  5.1078  4.1627  4.1627  1.5638  1.5638  1.7546  1.7546  1.0960  1.0960
  1.0523  1.0523  0.3206  0.3206  0.7120  0.7120  0.5470  0.5470  0.7525  0.7525
  0.8719  0.7616  0.7616  0.7959  0.5505  0.5505  0.6356  0.6000  0.5490  0.5490
  0.0294  0.0294  0.0164  0.0202  0.0280  0.0280  0.0744  0.0664  0.0719  0.0432
  0.0523  0.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36827774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57303302
  PAW double counting   =     19433.01797298   -19102.26847727
  entropy T*S    EENTRO =        -0.54139159
  eigenvalues    EBANDS =     -2266.11162316
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59670555 eV

  energy without entropy =     -190.05531395  energy(sigma->0) =     -190.41624168


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.1163: real time      2.1164
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1884: real time      2.1888

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.5762847E-04  (-0.6402181E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369082 magnetization 

 Broyden mixing:
  rms(total) = 0.15754E-01    rms(broyden)= 0.15657E-01
  rms(prec ) = 0.17303E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1285
 11.0095  5.1639  4.3929  4.3929  1.8498  1.8498  1.5056  1.5056  1.2322  1.2322
  1.1719  1.1719  0.7072  0.7072  0.8417  0.8417  0.7223  0.7223  0.8192  0.3065
  0.3065  0.5211  0.5211  0.7265  0.7265  0.4770  0.4770  0.6338  0.5561  0.5561
  0.3324  0.0287  0.0116  0.0901  0.0209  0.0229  0.0742  0.0669  0.0338  0.0504
  0.0504  0.0542  0.0411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36822139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57307632
  PAW double counting   =     19433.02033662   -19102.27191768
  entropy T*S    EENTRO =        -0.54279416
  eigenvalues    EBANDS =     -2266.10918584
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59664792 eV

  energy without entropy =     -190.05385376  energy(sigma->0) =     -190.41571653


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1173: real time      2.1177
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.1901: real time      2.1908

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5721099E-04  (-0.8196158E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403106 magnetization 

 Broyden mixing:
  rms(total) = 0.16778E-01    rms(broyden)= 0.16687E-01
  rms(prec ) = 0.18436E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1267
 11.0532  5.1668  4.4937  4.4937  1.8764  1.8764  1.4547  1.4547  1.2435  1.2435
  1.2037  1.2037  0.6969  0.6969  0.7494  0.7494  0.8895  0.8342  0.8342  0.4188
  0.4188  0.3080  0.3080  0.5861  0.5861  0.7665  0.4945  0.4945  0.6347  0.6106
  0.6106  0.5575  0.0623  0.0623  0.0087  0.0190  0.0244  0.0302  0.0679  0.0742
  0.0720  0.0435  0.0513  0.0513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36832618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57303144
  PAW double counting   =     19433.01718223   -19102.26768654
  entropy T*S    EENTRO =        -0.54139776
  eigenvalues    EBANDS =     -2266.11156654
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59670513 eV

  energy without entropy =     -190.05530737  energy(sigma->0) =     -190.41623921


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0197
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1164: real time      2.1166
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.1882: real time      2.1886

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.5716308E-04  (-0.6404416E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3369079 magnetization 

 Broyden mixing:
  rms(total) = 0.15796E-01    rms(broyden)= 0.15700E-01
  rms(prec ) = 0.17354E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1644
 11.4902  4.8900  4.4801  4.4801  1.9755  1.9755  1.2944  1.2944  1.3861  1.3861
  0.9305  0.9305  0.7235  0.7235  0.7567  0.7567  0.8184  0.6334  0.6334  0.5702
  0.5702  0.6822  0.5993  0.5993  0.4943  0.3349  0.1620  0.1620  0.1434  0.1434
  0.1432  0.0792  0.0792  0.0754  0.0093  0.0164  0.0279  0.0279  0.0447  0.0541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36824473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57307399
  PAW double counting   =     19433.01976858   -19102.27134660
  entropy T*S    EENTRO =        -0.54279969
  eigenvalues    EBANDS =     -2266.10915772
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59664797 eV

  energy without entropy =     -190.05384828  energy(sigma->0) =     -190.41571474


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0218
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.1479: real time      2.1480
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2209: real time      2.2214

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5716833E-04  (-0.8199460E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403140 magnetization 

 Broyden mixing:
  rms(total) = 0.16731E-01    rms(broyden)= 0.16640E-01
  rms(prec ) = 0.18367E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1629
 11.5149  4.9108  4.4884  4.4884  2.0146  2.0146  1.4210  1.4210  1.3927  1.3927
  0.9878  0.9878  0.7015  0.7015  0.7339  0.7339  0.7643  0.7643  0.6561  0.6561
  0.5659  0.5659  0.3607  0.3607  0.6517  0.5964  0.4875  0.5394  0.0581  0.0581
  0.1229  0.1102  0.1102  0.0097  0.0385  0.0385  0.0261  0.0807  0.0422  0.0538
  0.0538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36845441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57303367
  PAW double counting   =     19433.01596372   -19102.26647425
  entropy T*S    EENTRO =        -0.54140099
  eigenvalues    EBANDS =     -2266.11143109
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59670514 eV

  energy without entropy =     -190.05530415  energy(sigma->0) =     -190.41623814


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1336: real time      2.1340
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2056: real time      2.2062

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.5685633E-04  (-0.6410204E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3368942 magnetization 

 Broyden mixing:
  rms(total) = 0.15824E-01    rms(broyden)= 0.15728E-01
  rms(prec ) = 0.17389E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1613
 11.4746  4.9772  4.5746  4.5746  1.8803  1.8803  1.4332  1.4332  1.5317  1.5317
  0.9860  0.9860  0.7537  0.7537  0.7867  0.7867  0.3847  0.3847  0.6717  0.6717
  0.7661  0.7488  0.7488  0.5584  0.5584  0.6391  0.4994  0.4994  0.5397  0.0563
  0.0229  0.1281  0.1038  0.0941  0.0838  0.0120  0.0569  0.0490  0.0490  0.0268
  0.0310  0.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36845451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57307305
  PAW double counting   =     19433.01792464   -19102.26951043
  entropy T*S    EENTRO =        -0.54282014
  eigenvalues    EBANDS =     -2266.10891909
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59664828 eV

  energy without entropy =     -190.05382814  energy(sigma->0) =     -190.41570823


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1604: real time      2.1606
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2335: real time      2.2340

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5835305E-04  (-0.8234846E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3404027 magnetization 

 Broyden mixing:
  rms(total) = 0.17136E-01    rms(broyden)= 0.17047E-01
  rms(prec ) = 0.19078E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1667
 11.6337  5.0589  4.6291  4.6291  2.0126  1.8769  1.8769  1.4730  1.4730  1.1366
  1.1366  0.9172  0.9172  1.0073  0.7290  0.7290  0.6960  0.6960  0.3708  0.3708
  0.5620  0.5620  0.7542  0.7542  0.6231  0.6231  0.5224  0.5224  0.4902  0.6127
  0.0619  0.0619  0.1387  0.1059  0.0101  0.0245  0.0245  0.0306  0.0851  0.0459
  0.0646  0.0646  0.0556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36769923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57302530
  PAW double counting   =     19433.02014643   -19102.27060805
  entropy T*S    EENTRO =        -0.54134412
  eigenvalues    EBANDS =     -2266.11228517
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59670663 eV

  energy without entropy =     -190.05536251  energy(sigma->0) =     -190.41625859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1560: real time      2.1561
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2274: real time      2.2279

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.5844141E-04  (-0.6421526E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3368453 magnetization 

 Broyden mixing:
  rms(total) = 0.16161E-01    rms(broyden)= 0.16066E-01
  rms(prec ) = 0.17939E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1487
 11.6096  5.0638  4.6518  4.6518  1.9789  1.8849  1.8849  1.4789  1.4789  1.1592
  1.1592  0.9144  0.9144  1.0063  0.7222  0.7222  0.5788  0.5788  0.6944  0.6944
  0.7446  0.7194  0.7194  0.5543  0.5543  0.5991  0.5991  0.4996  0.4996  0.1927
  0.1927  0.2290  0.0851  0.0851  0.0881  0.0277  0.0277  0.0155  0.0683  0.0385
  0.0385  0.0572  0.0463  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36857577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57308878
  PAW double counting   =     19433.01191461   -19102.26348062
  entropy T*S    EENTRO =        -0.54282066
  eigenvalues    EBANDS =     -2266.10883274
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59664819 eV

  energy without entropy =     -190.05382753  energy(sigma->0) =     -190.41570797


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1322: real time      2.1358
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.2055: real time      2.2095

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5933822E-04  (-0.8230935E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3404049 magnetization 

 Broyden mixing:
  rms(total) = 0.17159E-01    rms(broyden)= 0.17070E-01
  rms(prec ) = 0.19090E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1661
 11.3699  4.8977  4.3286  4.3286  1.9857  1.9857  1.4929  1.4929  1.2916  1.1384
  1.1384  0.3102  0.3102  0.8477  0.8477  0.6761  0.6761  0.7014  0.7014  0.7478
  0.7478  0.7919  0.5385  0.5385  0.6234  0.6105  0.4722  0.1847  0.1847  0.1864
  0.0039  0.1005  0.0825  0.0685  0.0685  0.0213  0.0213  0.0549  0.0337  0.0433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36894424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57300901
  PAW double counting   =     19433.02276146   -19102.27330789
  entropy T*S    EENTRO =        -0.54142653
  eigenvalues    EBANDS =     -2266.11085755
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59670753 eV

  energy without entropy =     -190.05528100  energy(sigma->0) =     -190.41623202


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1117: real time      2.1161
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1846: real time      2.1893

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.5831417E-04  (-0.6403037E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3368325 magnetization 

 Broyden mixing:
  rms(total) = 0.16103E-01    rms(broyden)= 0.16007E-01
  rms(prec ) = 0.17810E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1681
 11.3951  4.9520  4.3667  4.3667  2.0237  2.0237  1.4716  1.4716  1.3100  1.3100
  0.6546  0.9399  0.9399  0.6906  0.6906  0.7007  0.7007  0.8163  0.8163  0.7292
  0.7292  0.2543  0.5917  0.5917  0.6091  0.5404  0.5404  0.3887  0.3887  0.2234
  0.1635  0.0000  0.1053  0.0796  0.0796  0.0547  0.0547  0.0500  0.0171  0.0306
  0.0283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36815519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57307627
  PAW double counting   =     19433.01423834   -19102.26584208
  entropy T*S    EENTRO =        -0.54282284
  eigenvalues    EBANDS =     -2266.10920193
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59664922 eV

  energy without entropy =     -190.05382638  energy(sigma->0) =     -190.41570827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1684: real time      2.1750
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0464
    MIXING:  cpu time      0.0018: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.2397: real time      2.2495

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5859803E-04  (-0.8225611E-03)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3403191 magnetization 

 Broyden mixing:
  rms(total) = 0.17010E-01    rms(broyden)= 0.16920E-01
  rms(prec ) = 0.18837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1685
 11.4125  4.9410  4.3948  4.3948  2.0311  2.0311  1.4769  1.4769  0.9901  1.3027
  1.3027  0.9472  0.9472  0.2566  0.9208  0.6712  0.6712  0.6894  0.6894  0.7071
  0.7071  0.7543  0.5361  0.5361  0.6272  0.6272  0.6190  0.6190  0.5148  0.5148
  0.1847  0.1210  0.1050  0.0007  0.0649  0.0649  0.0632  0.0496  0.0184  0.0280
  0.0280  0.0394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36891483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57303971
  PAW double counting   =     19433.01155259   -19102.26192958
  entropy T*S    EENTRO =        -0.54143408
  eigenvalues    EBANDS =     -2266.11107983
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59670781 eV

  energy without entropy =     -190.05527373  energy(sigma->0) =     -190.41622979


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0190: real time      0.0221
    SETDIJ:  cpu time      0.0038: real time      0.0055
     EDDAV:  cpu time      2.1401: real time      2.1406
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.2106: real time      2.2157

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.5922260E-04  (-0.6401441E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3368685 magnetization 

 Broyden mixing:
  rms(total) = 0.16012E-01    rms(broyden)= 0.15916E-01
  rms(prec ) = 0.17653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1625
 11.4340  4.9441  4.3863  4.3863  2.0013  2.0013  1.1435  1.4761  1.4761  1.2432
  1.2432  1.0604  1.0604  0.2592  0.9207  0.7831  0.7831  0.7121  0.7121  0.7329
  0.7329  0.4925  0.4925  0.7240  0.6237  0.6237  0.6311  0.5296  0.5296  0.5564
  0.5564  0.1890  0.1024  0.1024  0.0011  0.0596  0.0596  0.0610  0.0123  0.0501
  0.0292  0.0292  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36862186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57307669
  PAW double counting   =     19433.01919868   -19102.27081926
  entropy T*S    EENTRO =        -0.54282554
  eigenvalues    EBANDS =     -2266.10871551
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59664859 eV

  energy without entropy =     -190.05382305  energy(sigma->0) =     -190.41570674


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0217
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.1769: real time      2.1779
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.2037: real time      2.2050

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5616959E-04  (-0.8187810E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3368685 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5456.07083300
  -Hartree energ DENC   =    -11339.36862459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.57303710
  PAW double counting   =     19433.01209537   -19102.26271385
  entropy T*S    EENTRO =        -0.54132674
  eigenvalues    EBANDS =     -2266.11123026
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.59670476 eV

  energy without entropy =     -190.05537802  energy(sigma->0) =     -190.41626251


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8867       2 -81.8976       3 -81.8502       4 -81.8914       5 -81.9158
       6 -81.8552       7 -81.7971       8 -81.7879       9 -81.8334      10 -81.8040
      11 -81.8239      12 -81.8544      13 -88.6190      14 -88.6101      15 -89.6525
      16 -88.5879      17 -88.6654      18 -89.6328      19 -88.4982      20 -88.5527
      21 -89.4942      22 -88.5400      23 -88.6114      24 -89.5285      25 -89.1666
      26 -88.9295      27 -88.6368      28 -89.1391      29 -88.9113      30 -88.6259
 
 
 
 E-fermi :   2.5800     XC(G=0):  -6.8302     alpha+bet : -7.7536

 Fermi energy:         2.5799860993

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6914      2.00000
      2     -32.6873      2.00000
      3     -32.6532      2.00000
      4     -32.6467      2.00000
      5     -32.6373      2.00000
      6     -32.5755      2.00000
      7     -32.4107      2.00000
      8     -32.3745      2.00000
      9     -32.3600      2.00000
     10     -32.2806      2.00000
     11     -32.2554      2.00000
     12     -32.1781      2.00000
     13     -16.0585      2.00000
     14     -15.9920      2.00000
     15     -15.9606      2.00000
     16     -15.9220      2.00000
     17     -15.8047      2.00000
     18     -15.7510      2.00000
     19     -15.7462      2.00000
     20     -15.7312      2.00000
     21     -15.7110      2.00000
     22     -15.6962      2.00000
     23     -15.6630      2.00000
     24     -15.6062      2.00000
     25     -15.5988      2.00000
     26     -15.5781      2.00000
     27     -15.5503      2.00000
     28     -15.5355      2.00000
     29     -15.5166      2.00000
     30     -15.4883      2.00000
     31     -15.4568      2.00000
     32     -15.4498      2.00000
     33     -15.3646      2.00000
     34     -15.3549      2.00000
     35     -15.3322      2.00000
     36     -15.3206      2.00000
     37     -15.2975      2.00000
     38     -15.2809      2.00000
     39     -15.2631      2.00000
     40     -15.2442      2.00000
     41     -15.1941      2.00000
     42     -15.1836      2.00000
     43     -15.1517      2.00000
     44     -15.1096      2.00000
     45     -15.0574      2.00000
     46     -15.0214      2.00000
     47     -15.0008      2.00000
     48     -14.8325      2.00000
     49     -10.5697      2.00000
     50     -10.3863      2.00000
     51     -10.2756      2.00000
     52     -10.2064      2.00000
     53     -10.0001      2.00000
     54      -9.8546      2.00000
     55      -9.7300      2.00000
     56      -9.6748      2.00000
     57      -9.6268      2.00000
     58      -9.5376      2.00000
     59      -9.4073      2.00000
     60      -9.2597      2.00000
     61      -9.2201      2.00000
     62      -9.1457      2.00000
     63      -9.1208      2.00000
     64      -9.0970      2.00000
     65      -8.9226      2.00000
     66      -8.8606      2.00000
     67      -2.4576      2.00000
     68      -2.3322      2.00000
     69      -2.1848      2.00000
     70      -2.0815      2.00000
     71      -1.9731      2.00000
     72      -1.8674      2.00000
     73      -1.7177      2.00000
     74      -1.6586      2.00000
     75      -1.6339      2.00000
     76      -1.5761      2.00000
     77      -1.4880      2.00000
     78      -1.4151      2.00000
     79      -1.3166      2.00000
     80      -1.1663      2.00000
     81      -1.0930      2.00000
     82      -1.0910      2.00000
     83      -1.0563      2.00000
     84      -0.9518      2.00000
     85      -0.8890      2.00000
     86      -0.8455      2.00000
     87      -0.7450      2.00000
     88      -0.7111      2.00000
     89      -0.6326      2.00000
     90      -0.6204      2.00000
     91      -0.5760      2.00000
     92      -0.5343      2.00000
     93      -0.4647      2.00000
     94      -0.4523      2.00000
     95      -0.4175      2.00000
     96      -0.3403      2.00000
     97      -0.2210      2.00000
     98      -0.2007      2.00000
     99      -0.1903      2.00000
    100      -0.1316      2.00000
    101      -0.0978      2.00000
    102      -0.0624      2.00000
    103       0.0725      2.00000
    104       0.0997      2.00000
    105       0.1170      2.00000
    106       0.1621      2.00000
    107       0.2127      2.00000
    108       0.2431      2.00000
    109       0.2537      2.00000
    110       0.3031      2.00000
    111       0.3584      2.00000
    112       0.4123      2.00000
    113       0.4408      2.00000
    114       0.4937      2.00000
    115       0.5264      2.00000
    116       0.5595      2.00000
    117       0.7334      2.00000
    118       0.7544      2.00000
    119       1.1642      2.00000
    120       1.2696      2.00000
    121       2.3049      2.06526
    122       2.5443      1.29681
    123       2.5511      1.24177
    124       2.5772      1.02321
    125       2.5876      0.93602
    126       2.6299      0.59219
    127       2.6350      0.55321
    128       2.6416      0.50480
    129       2.6469      0.46706
    130       2.6516      0.43501
    131       2.6591      0.38525
    132       2.6692      0.32200
    133       2.6745      0.29078
    134       2.6774      0.27393
    135       2.6794      0.26299
    136       2.6869      0.22324
    137       2.6933      0.19118
    138       2.6957      0.17969
    139       2.7006      0.15721
    140       2.7057      0.13527
    141       2.7149      0.09875
    142       2.7184      0.08595
    143       2.7230      0.06994
    144       2.7234      0.06858
    145       2.7320      0.04187
    146       2.7346      0.03421
    147       2.7403      0.01907
    148       2.7418      0.01532
    149       2.7460      0.00529
    150       2.7511     -0.00593
    151       2.7526     -0.00888
    152       2.7591     -0.02116

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6892      2.00000
      2     -32.6865      2.00000
      3     -32.6552      2.00000
      4     -32.6471      2.00000
      5     -32.6382      2.00000
      6     -32.5756      2.00000
      7     -32.4096      2.00000
      8     -32.3747      2.00000
      9     -32.3601      2.00000
     10     -32.2819      2.00000
     11     -32.2519      2.00000
     12     -32.1819      2.00000
     13     -16.0445      2.00000
     14     -15.9846      2.00000
     15     -15.9671      2.00000
     16     -15.9338      2.00000
     17     -15.7786      2.00000
     18     -15.7429      2.00000
     19     -15.7313      2.00000
     20     -15.7207      2.00000
     21     -15.7012      2.00000
     22     -15.6540      2.00000
     23     -15.6274      2.00000
     24     -15.6121      2.00000
     25     -15.5967      2.00000
     26     -15.5691      2.00000
     27     -15.5632      2.00000
     28     -15.5508      2.00000
     29     -15.5107      2.00000
     30     -15.4914      2.00000
     31     -15.4561      2.00000
     32     -15.4270      2.00000
     33     -15.3843      2.00000
     34     -15.3561      2.00000
     35     -15.3254      2.00000
     36     -15.3143      2.00000
     37     -15.3080      2.00000
     38     -15.2888      2.00000
     39     -15.2629      2.00000
     40     -15.2486      2.00000
     41     -15.2016      2.00000
     42     -15.1935      2.00000
     43     -15.1556      2.00000
     44     -15.1243      2.00000
     45     -15.0818      2.00000
     46     -15.0506      2.00000
     47     -15.0082      2.00000
     48     -14.9031      2.00000
     49     -10.5068      2.00000
     50     -10.3796      2.00000
     51     -10.2536      2.00000
     52     -10.2035      2.00000
     53      -9.9743      2.00000
     54      -9.8727      2.00000
     55      -9.6978      2.00000
     56      -9.6486      2.00000
     57      -9.5895      2.00000
     58      -9.5138      2.00000
     59      -9.3823      2.00000
     60      -9.2945      2.00000
     61      -9.2315      2.00000
     62      -9.1773      2.00000
     63      -9.1643      2.00000
     64      -9.1178      2.00000
     65      -8.9575      2.00000
     66      -8.8895      2.00000
     67      -2.4506      2.00000
     68      -2.3875      2.00000
     69      -2.1103      2.00000
     70      -2.0794      2.00000
     71      -1.9914      2.00000
     72      -1.8286      2.00000
     73      -1.7628      2.00000
     74      -1.6961      2.00000
     75      -1.6463      2.00000
     76      -1.6036      2.00000
     77      -1.4639      2.00000
     78      -1.3871      2.00000
     79      -1.2806      2.00000
     80      -1.2390      2.00000
     81      -1.1579      2.00000
     82      -1.1195      2.00000
     83      -1.0747      2.00000
     84      -1.0065      2.00000
     85      -0.8714      2.00000
     86      -0.8388      2.00000
     87      -0.7270      2.00000
     88      -0.7167      2.00000
     89      -0.6740      2.00000
     90      -0.6483      2.00000
     91      -0.6039      2.00000
     92      -0.5358      2.00000
     93      -0.4921      2.00000
     94      -0.4511      2.00000
     95      -0.3643      2.00000
     96      -0.2972      2.00000
     97      -0.2358      2.00000
     98      -0.1934      2.00000
     99      -0.1674      2.00000
    100      -0.1240      2.00000
    101      -0.0465      2.00000
    102      -0.0225      2.00000
    103       0.0120      2.00000
    104       0.0604      2.00000
    105       0.1093      2.00000
    106       0.1525      2.00000
    107       0.1777      2.00000
    108       0.2316      2.00000
    109       0.2708      2.00000
    110       0.3253      2.00000
    111       0.3475      2.00000
    112       0.4417      2.00000
    113       0.4629      2.00000
    114       0.5155      2.00000
    115       0.6066      2.00000
    116       0.6314      2.00000
    117       0.7355      2.00000
    118       0.8084      2.00000
    119       1.1215      2.00000
    120       1.2314      2.00000
    121       2.3981      2.02594
    122       2.5247      1.44865
    123       2.5387      1.34096
    124       2.5894      0.92044
    125       2.6000      0.83187
    126       2.6213      0.65878
    127       2.6333      0.56644
    128       2.6384      0.52847
    129       2.6437      0.49020
    130       2.6557      0.40720
    131       2.6624      0.36373
    132       2.6690      0.32287
    133       2.6731      0.29856
    134       2.6791      0.26467
    135       2.6856      0.22968
    136       2.6890      0.21213
    137       2.6928      0.19329
    138       2.6983      0.16765
    139       2.7007      0.15664
    140       2.7060      0.13372
    141       2.7116      0.11140
    142       2.7131      0.10537
    143       2.7184      0.08568
    144       2.7237      0.06756
    145       2.7273      0.05604
    146       2.7332      0.03824
    147       2.7353      0.03232
    148       2.7391      0.02213
    149       2.7419      0.01507
    150       2.7451      0.00736
    151       2.7482      0.00033
    152       2.7541     -0.01193

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6882      2.00000
      2     -32.6838      2.00000
      3     -32.6579      2.00000
      4     -32.6473      2.00000
      5     -32.6389      2.00000
      6     -32.5755      2.00000
      7     -32.4083      2.00000
      8     -32.3748      2.00000
      9     -32.3602      2.00000
     10     -32.2831      2.00000
     11     -32.2478      2.00000
     12     -32.1860      2.00000
     13     -16.0219      2.00000
     14     -16.0014      2.00000
     15     -15.9586      2.00000
     16     -15.9426      2.00000
     17     -15.7497      2.00000
     18     -15.7457      2.00000
     19     -15.7212      2.00000
     20     -15.7048      2.00000
     21     -15.6582      2.00000
     22     -15.6386      2.00000
     23     -15.6215      2.00000
     24     -15.6139      2.00000
     25     -15.6000      2.00000
     26     -15.5632      2.00000
     27     -15.5461      2.00000
     28     -15.5234      2.00000
     29     -15.4940      2.00000
     30     -15.4918      2.00000
     31     -15.4680      2.00000
     32     -15.4387      2.00000
     33     -15.3768      2.00000
     34     -15.3538      2.00000
     35     -15.3304      2.00000
     36     -15.3143      2.00000
     37     -15.3058      2.00000
     38     -15.2921      2.00000
     39     -15.2778      2.00000
     40     -15.2405      2.00000
     41     -15.2123      2.00000
     42     -15.2114      2.00000
     43     -15.1560      2.00000
     44     -15.1414      2.00000
     45     -15.1286      2.00000
     46     -15.0968      2.00000
     47     -15.0027      2.00000
     48     -14.9698      2.00000
     49     -10.4210      2.00000
     50     -10.3924      2.00000
     51     -10.2251      2.00000
     52     -10.2095      2.00000
     53      -9.9353      2.00000
     54      -9.9018      2.00000
     55      -9.6711      2.00000
     56      -9.6457      2.00000
     57      -9.4752      2.00000
     58      -9.4564      2.00000
     59      -9.3885      2.00000
     60      -9.3532      2.00000
     61      -9.2533      2.00000
     62      -9.2211      2.00000
     63      -9.1996      2.00000
     64      -9.1665      2.00000
     65      -8.9887      2.00000
     66      -8.9097      2.00000
     67      -2.4524      2.00000
     68      -2.4002      2.00000
     69      -2.0638      2.00000
     70      -2.0387      2.00000
     71      -1.9607      2.00000
     72      -1.9457      2.00000
     73      -1.7992      2.00000
     74      -1.7618      2.00000
     75      -1.5645      2.00000
     76      -1.5483      2.00000
     77      -1.4810      2.00000
     78      -1.4585      2.00000
     79      -1.3299      2.00000
     80      -1.3141      2.00000
     81      -1.1330      2.00000
     82      -1.1196      2.00000
     83      -1.0135      2.00000
     84      -1.0038      2.00000
     85      -0.9293      2.00000
     86      -0.8843      2.00000
     87      -0.7858      2.00000
     88      -0.7650      2.00000
     89      -0.6489      2.00000
     90      -0.6217      2.00000
     91      -0.5604      2.00000
     92      -0.5336      2.00000
     93      -0.4715      2.00000
     94      -0.4459      2.00000
     95      -0.3701      2.00000
     96      -0.3134      2.00000
     97      -0.2267      2.00000
     98      -0.2206      2.00000
     99      -0.1004      2.00000
    100      -0.0830      2.00000
    101      -0.0664      2.00000
    102      -0.0168      2.00000
    103      -0.0005      2.00000
    104       0.0323      2.00000
    105       0.0986      2.00000
    106       0.1417      2.00000
    107       0.1900      2.00000
    108       0.2266      2.00000
    109       0.2829      2.00000
    110       0.3049      2.00000
    111       0.3598      2.00000
    112       0.4188      2.00000
    113       0.5024      2.00000
    114       0.5452      2.00000
    115       0.6630      2.00000
    116       0.6862      2.00000
    117       0.7865      2.00000
    118       0.8185      2.00000
    119       1.1160      2.00000
    120       1.1767      2.00000
    121       2.4873      1.69899
    122       2.4952      1.65129
    123       2.5707      1.07842
    124       2.5730      1.05916
    125       2.6102      0.74754
    126       2.6186      0.67952
    127       2.6264      0.61835
    128       2.6292      0.59703
    129       2.6481      0.45921
    130       2.6503      0.44392
    131       2.6605      0.37598
    132       2.6616      0.36876
    133       2.6716      0.30777
    134       2.6762      0.28113
    135       2.6838      0.23902
    136       2.6842      0.23721
    137       2.6966      0.17550
    138       2.6984      0.16701
    139       2.7070      0.12974
    140       2.7113      0.11228
    141       2.7130      0.10575
    142       2.7169      0.09136
    143       2.7181      0.08685
    144       2.7215      0.07501
    145       2.7233      0.06882
    146       2.7279      0.05419
    147       2.7294      0.04947
    148       2.7307      0.04572
    149       2.7398      0.02029
    150       2.7428      0.01288
    151       2.7500     -0.00353
    152       2.7517     -0.00711

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6914      2.00000
      2     -32.6873      2.00000
      3     -32.6532      2.00000
      4     -32.6467      2.00000
      5     -32.6373      2.00000
      6     -32.5755      2.00000
      7     -32.4107      2.00000
      8     -32.3745      2.00000
      9     -32.3600      2.00000
     10     -32.2806      2.00000
     11     -32.2555      2.00000
     12     -32.1781      2.00000
     13     -16.0586      2.00000
     14     -15.9913      2.00000
     15     -15.9598      2.00000
     16     -15.9222      2.00000
     17     -15.7869      2.00000
     18     -15.7584      2.00000
     19     -15.7528      2.00000
     20     -15.7437      2.00000
     21     -15.7163      2.00000
     22     -15.6900      2.00000
     23     -15.6695      2.00000
     24     -15.6142      2.00000
     25     -15.5883      2.00000
     26     -15.5531      2.00000
     27     -15.5442      2.00000
     28     -15.5324      2.00000
     29     -15.5106      2.00000
     30     -15.4930      2.00000
     31     -15.4854      2.00000
     32     -15.4595      2.00000
     33     -15.3908      2.00000
     34     -15.3389      2.00000
     35     -15.3214      2.00000
     36     -15.3111      2.00000
     37     -15.2993      2.00000
     38     -15.2753      2.00000
     39     -15.2609      2.00000
     40     -15.2434      2.00000
     41     -15.1952      2.00000
     42     -15.1817      2.00000
     43     -15.1405      2.00000
     44     -15.1163      2.00000
     45     -15.0521      2.00000
     46     -15.0321      2.00000
     47     -15.0047      2.00000
     48     -14.8325      2.00000
     49     -10.5438      2.00000
     50     -10.4146      2.00000
     51     -10.2895      2.00000
     52     -10.1994      2.00000
     53      -9.9931      2.00000
     54      -9.8581      2.00000
     55      -9.7322      2.00000
     56      -9.7036      2.00000
     57      -9.5740      2.00000
     58      -9.5415      2.00000
     59      -9.4067      2.00000
     60      -9.2593      2.00000
     61      -9.2196      2.00000
     62      -9.1689      2.00000
     63      -9.1411      2.00000
     64      -9.0630      2.00000
     65      -8.9219      2.00000
     66      -8.8655      2.00000
     67      -2.4632      2.00000
     68      -2.3218      2.00000
     69      -2.1818      2.00000
     70      -2.0820      2.00000
     71      -1.9468      2.00000
     72      -1.8697      2.00000
     73      -1.7355      2.00000
     74      -1.7034      2.00000
     75      -1.6521      2.00000
     76      -1.5223      2.00000
     77      -1.3966      2.00000
     78      -1.3607      2.00000
     79      -1.3387      2.00000
     80      -1.3201      2.00000
     81      -1.1454      2.00000
     82      -1.0985      2.00000
     83      -0.9948      2.00000
     84      -0.9822      2.00000
     85      -0.9286      2.00000
     86      -0.8320      2.00000
     87      -0.7662      2.00000
     88      -0.7497      2.00000
     89      -0.6586      2.00000
     90      -0.6140      2.00000
     91      -0.5463      2.00000
     92      -0.5038      2.00000
     93      -0.4347      2.00000
     94      -0.4201      2.00000
     95      -0.3460      2.00000
     96      -0.2701      2.00000
     97      -0.2651      2.00000
     98      -0.2160      2.00000
     99      -0.1540      2.00000
    100      -0.1491      2.00000
    101      -0.0533      2.00000
    102       0.0102      2.00000
    103       0.0405      2.00000
    104       0.0636      2.00000
    105       0.0853      2.00000
    106       0.1421      2.00000
    107       0.1867      2.00000
    108       0.2076      2.00000
    109       0.2428      2.00000
    110       0.2820      2.00000
    111       0.3885      2.00000
    112       0.3992      2.00000
    113       0.4394      2.00000
    114       0.4642      2.00000
    115       0.5260      2.00000
    116       0.6090      2.00000
    117       0.7385      2.00000
    118       0.7528      2.00000
    119       1.1738      2.00000
    120       1.2448      2.00000
    121       2.3059      2.06559
    122       2.5416      1.31868
    123       2.5465      1.27885
    124       2.5832      0.97312
    125       2.5932      0.88836
    126       2.6329      0.56914
    127       2.6372      0.53709
    128       2.6418      0.50370
    129       2.6478      0.46126
    130       2.6558      0.40682
    131       2.6584      0.38926
    132       2.6673      0.33357
    133       2.6695      0.32022
    134       2.6777      0.27224
    135       2.6804      0.25752
    136       2.6853      0.23152
    137       2.6927      0.19384
    138       2.6966      0.17552
    139       2.7010      0.15551
    140       2.7092      0.12085
    141       2.7144      0.10054
    142       2.7170      0.09074
    143       2.7246      0.06466
    144       2.7275      0.05548
    145       2.7302      0.04724
    146       2.7340      0.03596
    147       2.7359      0.03071
    148       2.7423      0.01403
    149       2.7470      0.00308
    150       2.7499     -0.00337
    151       2.7541     -0.01188
    152       2.7564     -0.01639

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6892      2.00000
      2     -32.6865      2.00000
      3     -32.6552      2.00000
      4     -32.6470      2.00000
      5     -32.6382      2.00000
      6     -32.5755      2.00000
      7     -32.4095      2.00000
      8     -32.3747      2.00000
      9     -32.3601      2.00000
     10     -32.2819      2.00000
     11     -32.2519      2.00000
     12     -32.1819      2.00000
     13     -16.0445      2.00000
     14     -15.9838      2.00000
     15     -15.9667      2.00000
     16     -15.9339      2.00000
     17     -15.7677      2.00000
     18     -15.7474      2.00000
     19     -15.7398      2.00000
     20     -15.7164      2.00000
     21     -15.6899      2.00000
     22     -15.6747      2.00000
     23     -15.6438      2.00000
     24     -15.6108      2.00000
     25     -15.5850      2.00000
     26     -15.5753      2.00000
     27     -15.5525      2.00000
     28     -15.5406      2.00000
     29     -15.5037      2.00000
     30     -15.4920      2.00000
     31     -15.4653      2.00000
     32     -15.4412      2.00000
     33     -15.3798      2.00000
     34     -15.3667      2.00000
     35     -15.3214      2.00000
     36     -15.3132      2.00000
     37     -15.2968      2.00000
     38     -15.2847      2.00000
     39     -15.2642      2.00000
     40     -15.2436      2.00000
     41     -15.2039      2.00000
     42     -15.1931      2.00000
     43     -15.1448      2.00000
     44     -15.1287      2.00000
     45     -15.0859      2.00000
     46     -15.0554      2.00000
     47     -15.0102      2.00000
     48     -14.9030      2.00000
     49     -10.4901      2.00000
     50     -10.3948      2.00000
     51     -10.2615      2.00000
     52     -10.2003      2.00000
     53      -9.9731      2.00000
     54      -9.8785      2.00000
     55      -9.6943      2.00000
     56      -9.6693      2.00000
     57      -9.5522      2.00000
     58      -9.5204      2.00000
     59      -9.3706      2.00000
     60      -9.2943      2.00000
     61      -9.2419      2.00000
     62      -9.2110      2.00000
     63      -9.1487      2.00000
     64      -9.1030      2.00000
     65      -8.9588      2.00000
     66      -8.8921      2.00000
     67      -2.4592      2.00000
     68      -2.3811      2.00000
     69      -2.0954      2.00000
     70      -2.0790      2.00000
     71      -1.9742      2.00000
     72      -1.8250      2.00000
     73      -1.7853      2.00000
     74      -1.7477      2.00000
     75      -1.6619      2.00000
     76      -1.5219      2.00000
     77      -1.4429      2.00000
     78      -1.3817      2.00000
     79      -1.3047      2.00000
     80      -1.2693      2.00000
     81      -1.1866      2.00000
     82      -1.1471      2.00000
     83      -1.0555      2.00000
     84      -0.9624      2.00000
     85      -0.8803      2.00000
     86      -0.8630      2.00000
     87      -0.7705      2.00000
     88      -0.7076      2.00000
     89      -0.6768      2.00000
     90      -0.6271      2.00000
     91      -0.6046      2.00000
     92      -0.5595      2.00000
     93      -0.4468      2.00000
     94      -0.4089      2.00000
     95      -0.3475      2.00000
     96      -0.2689      2.00000
     97      -0.2305      2.00000
     98      -0.2212      2.00000
     99      -0.1780      2.00000
    100      -0.1372      2.00000
    101      -0.0873      2.00000
    102      -0.0218      2.00000
    103       0.0320      2.00000
    104       0.0744      2.00000
    105       0.1293      2.00000
    106       0.1509      2.00000
    107       0.2134      2.00000
    108       0.2572      2.00000
    109       0.2754      2.00000
    110       0.3008      2.00000
    111       0.3551      2.00000
    112       0.3878      2.00000
    113       0.4421      2.00000
    114       0.4785      2.00000
    115       0.6151      2.00000
    116       0.6393      2.00000
    117       0.7231      2.00000
    118       0.8117      2.00000
    119       1.1471      2.00000
    120       1.2282      2.00000
    121       2.3985      2.02531
    122       2.5279      1.42488
    123       2.5371      1.35371
    124       2.5899      0.91587
    125       2.6006      0.82626
    126       2.6217      0.65517
    127       2.6366      0.54159
    128       2.6397      0.51889
    129       2.6429      0.49587
    130       2.6610      0.37278
    131       2.6621      0.36550
    132       2.6691      0.32263
    133       2.6708      0.31218
    134       2.6792      0.26392
    135       2.6839      0.23877
    136       2.6888      0.21355
    137       2.6926      0.19472
    138       2.6987      0.16598
    139       2.7029      0.14693
    140       2.7077      0.12679
    141       2.7109      0.11417
    142       2.7154      0.09666
    143       2.7217      0.07422
    144       2.7237      0.06770
    145       2.7298      0.04841
    146       2.7310      0.04464
    147       2.7337      0.03688
    148       2.7369      0.02805
    149       2.7390      0.02232
    150       2.7420      0.01489
    151       2.7490     -0.00137
    152       2.7561     -0.01573

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6882      2.00000
      2     -32.6837      2.00000
      3     -32.6578      2.00000
      4     -32.6472      2.00000
      5     -32.6388      2.00000
      6     -32.5755      2.00000
      7     -32.4082      2.00000
      8     -32.3748      2.00000
      9     -32.3601      2.00000
     10     -32.2831      2.00000
     11     -32.2478      2.00000
     12     -32.1860      2.00000
     13     -16.0217      2.00000
     14     -16.0010      2.00000
     15     -15.9589      2.00000
     16     -15.9422      2.00000
     17     -15.7496      2.00000
     18     -15.7445      2.00000
     19     -15.7136      2.00000
     20     -15.7015      2.00000
     21     -15.6591      2.00000
     22     -15.6453      2.00000
     23     -15.6346      2.00000
     24     -15.6152      2.00000
     25     -15.6002      2.00000
     26     -15.5672      2.00000
     27     -15.5572      2.00000
     28     -15.5068      2.00000
     29     -15.4924      2.00000
     30     -15.4846      2.00000
     31     -15.4765      2.00000
     32     -15.4413      2.00000
     33     -15.3613      2.00000
     34     -15.3491      2.00000
     35     -15.3294      2.00000
     36     -15.3178      2.00000
     37     -15.3103      2.00000
     38     -15.2846      2.00000
     39     -15.2816      2.00000
     40     -15.2420      2.00000
     41     -15.2176      2.00000
     42     -15.2093      2.00000
     43     -15.1489      2.00000
     44     -15.1466      2.00000
     45     -15.1311      2.00000
     46     -15.0966      2.00000
     47     -15.0040      2.00000
     48     -14.9705      2.00000
     49     -10.4200      2.00000
     50     -10.3911      2.00000
     51     -10.2253      2.00000
     52     -10.2101      2.00000
     53      -9.9386      2.00000
     54      -9.9045      2.00000
     55      -9.6715      2.00000
     56      -9.6480      2.00000
     57      -9.4630      2.00000
     58      -9.4505      2.00000
     59      -9.3870      2.00000
     60      -9.3414      2.00000
     61      -9.2843      2.00000
     62      -9.2501      2.00000
     63      -9.1763      2.00000
     64      -9.1488      2.00000
     65      -8.9917      2.00000
     66      -8.9119      2.00000
     67      -2.4566      2.00000
     68      -2.4033      2.00000
     69      -2.0781      2.00000
     70      -2.0504      2.00000
     71      -1.9356      2.00000
     72      -1.9323      2.00000
     73      -1.7919      2.00000
     74      -1.7560      2.00000
     75      -1.5811      2.00000
     76      -1.5644      2.00000
     77      -1.4376      2.00000
     78      -1.4228      2.00000
     79      -1.3505      2.00000
     80      -1.3345      2.00000
     81      -1.1781      2.00000
     82      -1.1288      2.00000
     83      -0.9702      2.00000
     84      -0.9463      2.00000
     85      -0.9093      2.00000
     86      -0.8711      2.00000
     87      -0.8554      2.00000
     88      -0.8428      2.00000
     89      -0.6758      2.00000
     90      -0.6597      2.00000
     91      -0.5254      2.00000
     92      -0.4996      2.00000
     93      -0.4466      2.00000
     94      -0.4295      2.00000
     95      -0.3606      2.00000
     96      -0.3349      2.00000
     97      -0.2253      2.00000
     98      -0.1997      2.00000
     99      -0.1195      2.00000
    100      -0.1025      2.00000
    101      -0.0916      2.00000
    102      -0.0208      2.00000
    103       0.0536      2.00000
    104       0.0708      2.00000
    105       0.0904      2.00000
    106       0.1412      2.00000
    107       0.2016      2.00000
    108       0.2093      2.00000
    109       0.3075      2.00000
    110       0.3373      2.00000
    111       0.3624      2.00000
    112       0.4215      2.00000
    113       0.4413      2.00000
    114       0.4902      2.00000
    115       0.6712      2.00000
    116       0.6931      2.00000
    117       0.7898      2.00000
    118       0.8197      2.00000
    119       1.1200      2.00000
    120       1.1833      2.00000
    121       2.4904      1.68027
    122       2.5000      1.62043
    123       2.5682      1.09993
    124       2.5694      1.08916
    125       2.6073      0.77114
    126       2.6199      0.66960
    127       2.6285      0.60233
    128       2.6332      0.56669
    129       2.6492      0.45148
    130       2.6502      0.44472
    131       2.6569      0.39972
    132       2.6630      0.35992
    133       2.6713      0.30933
    134       2.6779      0.27131
    135       2.6815      0.25152
    136       2.6862      0.22651
    137       2.6984      0.16721
    138       2.7030      0.14689
    139       2.7068      0.13055
    140       2.7080      0.12558
    141       2.7130      0.10575
    142       2.7152      0.09740
    143       2.7208      0.07740
    144       2.7244      0.06519
    145       2.7255      0.06169
    146       2.7278      0.05436
    147       2.7338      0.03652
    148       2.7351      0.03306
    149       2.7354      0.03214
    150       2.7387      0.02322
    151       2.7489     -0.00125
    152       2.7521     -0.00792


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.377 -18.251   0.054  -0.115   0.046  -0.034   0.069  -0.028
-18.251   9.384  -0.026   0.055  -0.022   0.020  -0.043   0.017
  0.054  -0.026  13.404   0.001   0.002  -6.390  -0.001  -0.001
 -0.115   0.055   0.001  13.396   0.000  -0.001  -6.372  -0.002
  0.046  -0.022   0.002   0.000  13.393  -0.001  -0.002  -6.376
 -0.034   0.020  -6.390  -0.001  -0.001  14.262   0.002   0.003
  0.069  -0.043  -0.001  -6.372  -0.002   0.002  14.245   0.001
 -0.028   0.017  -0.001  -0.002  -6.376   0.003   0.001  14.246
  0.003  -0.000   0.017  -0.001   0.016  -0.008   0.000  -0.008
  0.001  -0.000  -0.035   0.017  -0.001   0.015  -0.009   0.000
 -0.000   0.000  -0.010  -0.044  -0.009   0.005   0.019   0.004
 -0.000  -0.000  -0.001   0.014  -0.037   0.000  -0.007   0.016
 -0.004   0.001  -0.018  -0.001   0.013   0.009   0.000  -0.006
 -0.005   0.000  -0.032   0.002  -0.031   0.016  -0.001   0.017
 -0.002   0.000   0.066  -0.032   0.002  -0.033   0.018  -0.001
  0.003  -0.001   0.019   0.084   0.018  -0.011  -0.040  -0.008
 -0.000   0.000   0.002  -0.027   0.069  -0.001   0.014  -0.034
  0.009  -0.002   0.035   0.001  -0.025  -0.019  -0.000   0.012
  0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.001  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.001   0.000  -0.009  -0.002   0.001   0.001   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.001   0.003  -0.001   0.000
 -0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.001  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.000   0.000  -0.009  -0.002   0.001   0.001   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.033   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.033   0.577   0.012  -0.136   0.040  -0.002   0.024  -0.007  -0.021  -0.045  -0.072   0.042  -0.043  -0.004  -0.010  -0.011
  0.003   0.012   2.022  -0.003  -0.008  -0.007   0.002   0.005   0.016  -0.077   0.012  -0.033   0.016  -0.001  -0.006   0.003
 -0.008  -0.136  -0.003   2.005   0.002   0.002   0.004  -0.002  -0.031   0.013  -0.084  -0.002   0.000  -0.004  -0.001  -0.006
  0.004   0.040  -0.008   0.002   2.020   0.005  -0.002  -0.006   0.009  -0.032  -0.034  -0.075   0.037  -0.001  -0.004  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.006   0.019  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.004  -0.002  -0.001   0.004   0.001   0.012  -0.007   0.020   0.003  -0.000   0.002  -0.001   0.003
  0.002  -0.007   0.005  -0.002  -0.006  -0.001   0.001   0.006  -0.003   0.012   0.012   0.018  -0.010  -0.000   0.002   0.002
  0.008  -0.021   0.016  -0.031   0.009  -0.006   0.012  -0.003   0.349  -0.044   0.114   0.022   0.013   0.051  -0.008   0.019
  0.004  -0.045  -0.077   0.013  -0.032   0.019  -0.007   0.012  -0.044   0.342  -0.043   0.107   0.049  -0.008   0.050  -0.006
  0.012  -0.072   0.012  -0.084  -0.034  -0.005   0.020   0.012   0.114  -0.043   0.326   0.027   0.034   0.020  -0.006   0.045
 -0.005   0.042  -0.033  -0.002  -0.075   0.012   0.003   0.018   0.022   0.107   0.027   0.308   0.061   0.002   0.018   0.004
  0.001  -0.043   0.016   0.000   0.037  -0.004  -0.000  -0.010   0.013   0.049   0.034   0.061   0.474   0.003   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.008   0.020   0.002   0.003   0.008  -0.001   0.003
  0.001  -0.010  -0.006  -0.001  -0.004   0.003  -0.001   0.002  -0.008   0.050  -0.006   0.018   0.010  -0.001   0.008  -0.001
  0.001  -0.011   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.045   0.004   0.005   0.003  -0.001   0.007
 -0.000   0.006  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.002   0.017   0.004   0.045   0.011   0.000   0.003   0.001
 -0.002  -0.007   0.004   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.001   0.002   0.001
 -0.013   0.072  -0.024   0.026  -0.078   0.017  -0.013   0.011  -0.105   0.041  -0.153  -0.110  -0.271  -0.016   0.004  -0.022
  0.033  -0.402  -0.006  -0.019  -0.005   0.019  -0.030  -0.001  -0.300   0.122  -0.145   0.021   0.064  -0.047   0.023  -0.022
 -0.006   0.197  -0.148  -0.029   0.078   0.022   0.016  -0.039   0.044  -0.365   0.045  -0.234  -0.249   0.007  -0.061   0.008
  0.002   0.085   0.027  -0.147  -0.020  -0.010   0.017  -0.000   0.151  -0.038  -0.107  -0.055  -0.042   0.023  -0.008  -0.016
  0.022  -0.212   0.081   0.057  -0.127  -0.040  -0.010   0.014  -0.044  -0.245   0.005  -0.368  -0.270  -0.005  -0.039   0.001
  0.002   0.040   0.059   0.001   0.075  -0.027   0.005  -0.026   0.058  -0.245  -0.009  -0.195  -0.222   0.009  -0.041  -0.001
 -0.019  -0.000   0.135   0.036   0.001  -0.032  -0.019   0.000  -0.169   0.187  -0.148   0.042   0.448  -0.029   0.032  -0.020
  0.014  -0.054   0.042  -0.029   0.091  -0.024   0.014  -0.015   0.160  -0.026   0.158   0.127   0.287   0.021  -0.003   0.024
 -0.036   0.437   0.009   0.010  -0.001  -0.020   0.035   0.004   0.323  -0.151   0.173  -0.026  -0.062   0.053  -0.026   0.025
  0.007  -0.208   0.176   0.038  -0.094  -0.030  -0.019   0.044  -0.016   0.435  -0.078   0.272   0.254  -0.006   0.071  -0.011
 -0.002  -0.073  -0.028   0.163   0.026   0.010  -0.021  -0.002  -0.176   0.047   0.133   0.053   0.035  -0.026   0.010   0.021
 -0.024   0.244  -0.095  -0.061   0.144   0.045   0.011  -0.018   0.071   0.272  -0.044   0.423   0.304   0.007   0.043  -0.004
 -0.002  -0.036  -0.067   0.002  -0.088   0.029  -0.006   0.030  -0.047   0.292  -0.003   0.233   0.227  -0.008   0.047  -0.000
  0.019   0.001  -0.152  -0.042  -0.004   0.036   0.021   0.001   0.218  -0.205   0.148  -0.029  -0.545   0.034  -0.035   0.022


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0448: real time      0.0448
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7656: real time      0.7657
    STRESS:  cpu time      1.0934: real time      1.1012
    FORCOR:  cpu time      0.0208: real time      0.0208
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4247.00224  3897.75727-13600.87560    -9.84657   -21.78674   252.91383
  Hartree  9159.53568  8753.98908 -6573.92645    -4.25020   -15.06477   108.56641
  E(xc)   -1030.17098 -1030.06188 -1033.62282    -0.09744    -0.06398     0.86545
  Local  -18357.59855-17597.49583 15242.06217    14.70967    36.58514  -361.13758
  n-local  2080.82760  2082.59582  2094.06822     0.28224     0.34669    -5.34797
  augment  -541.45661  -539.54882  -537.19159     0.30435     0.18156    -0.22148
  Kinetic  3917.79178  3900.45984  3887.54112    -0.72077     0.05813     8.85300
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.35819   -18.59388    -8.23431     0.38127     0.25602     4.49165
  in kB     -13.22795   -23.74535   -10.51564     0.48690     0.32695     5.73607
  external pressure =      -15.83 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.613E+02 -.108E+03 0.610E+03   0.591E+02 0.105E+03 -.604E+03   0.202E+01 0.295E+01 -.518E+01   0.768E-02 0.459E-01 -.121E-01
   -.992E+02 -.216E+03 -.583E+03   0.958E+02 0.214E+03 0.578E+03   0.348E+01 0.140E+01 0.503E+01   0.788E-02 0.420E-01 0.194E-01
   0.985E+02 -.140E+03 -.323E+02   -.963E+02 0.140E+03 0.285E+02   -.231E+01 -.584E+00 0.343E+01   -.111E-01 0.206E-01 0.114E-01
   -.585E+02 0.945E+02 0.597E+03   0.559E+02 -.924E+02 -.592E+03   0.229E+01 -.263E+01 -.480E+01   -.533E-02 -.383E-01 0.649E-01
   -.932E+02 0.187E+03 -.592E+03   0.894E+02 -.187E+03 0.586E+03   0.381E+01 -.339E+00 0.530E+01   0.114E-01 0.471E-01 0.647E-01
   0.993E+02 0.134E+03 -.321E+02   -.967E+02 -.135E+03 0.286E+02   -.270E+01 0.113E+01 0.311E+01   0.509E-02 -.716E-01 0.117E+00
   0.163E+02 -.141E+02 0.652E+03   -.154E+02 0.130E+02 -.646E+03   -.949E+00 0.679E+00 -.511E+01   -.270E-04 -.189E-01 -.545E-02
   0.114E+01 0.669E+02 -.499E+03   -.144E+01 -.648E+02 0.496E+03   0.265E+00 -.195E+01 0.303E+01   -.583E-02 -.710E-01 0.388E-01
   0.212E+02 0.220E+02 -.484E+02   -.215E+02 -.211E+02 0.453E+02   0.237E+00 -.133E+01 0.334E+01   -.116E-01 0.810E-01 0.410E-01
   0.241E+02 0.454E+02 0.640E+03   -.230E+02 -.440E+02 -.634E+03   -.121E+01 -.108E+01 -.463E+01   -.165E-02 -.259E-01 0.160E-01
   0.802E+01 -.358E+02 -.509E+03   -.782E+01 0.339E+02 0.505E+03   -.388E+00 0.166E+01 0.388E+01   0.218E-01 -.138E+00 0.597E-01
   0.107E+02 -.416E+02 -.752E+02   -.111E+02 0.409E+02 0.728E+02   0.512E+00 0.876E+00 0.228E+01   0.889E-02 0.581E-01 0.495E-01
   0.767E+01 -.534E+02 0.362E+03   -.668E+01 0.542E+02 -.361E+03   -.640E+00 -.116E+01 -.144E+01   0.123E-01 0.218E-01 0.856E-03
   0.173E+02 -.802E+02 -.341E+03   -.177E+02 0.795E+02 0.340E+03   0.519E+00 0.399E+00 0.234E+00   0.487E-02 0.507E-01 0.137E-01
   0.150E+02 0.490E+01 0.294E+02   -.151E+02 -.498E+01 -.292E+02   -.134E+00 -.385E-01 -.918E-01   -.723E-02 -.221E-01 0.321E-01
   0.237E+02 0.434E+02 0.356E+03   -.222E+02 -.443E+02 -.355E+03   -.147E+01 0.141E+01 -.126E+01   -.142E-01 0.107E-01 0.678E-02
   0.545E+01 0.712E+02 -.341E+03   -.604E+01 -.707E+02 0.340E+03   0.686E+00 0.330E-01 0.608E+00   0.138E-01 0.110E+00 0.305E-01
   0.580E+01 0.129E+02 0.231E+02   -.581E+01 -.126E+02 -.225E+02   0.235E-01 -.271E+00 -.694E+00   0.876E-02 -.345E-01 0.382E-01
   0.524E+02 0.431E+02 0.337E+03   -.533E+02 -.426E+02 -.337E+03   0.143E+01 0.998E-01 0.558E+00   -.613E-02 -.165E-01 0.147E-01
   0.991E+02 0.102E+03 -.352E+03   -.992E+02 -.102E+03 0.352E+03   0.566E+00 0.665E+00 -.108E+01   0.772E-01 -.619E-01 -.115E-01
   -.357E+02 0.440E+02 0.167E+02   0.361E+02 -.446E+02 -.167E+02   -.664E+00 0.855E+00 -.343E+00   0.182E-01 -.787E-01 0.136E+00
   0.543E+02 -.442E+02 0.342E+03   -.553E+02 0.437E+02 -.342E+03   0.138E+01 -.132E+00 0.247E+00   -.205E-02 0.165E-01 -.110E-01
   0.115E+03 -.114E+03 -.358E+03   -.114E+03 0.114E+03 0.358E+03   -.610E+00 -.170E+00 -.802E+00   -.129E-01 0.487E-02 0.157E-01
   -.295E+02 -.466E+02 0.329E+02   0.300E+02 0.472E+02 -.330E+02   -.598E+00 -.558E+00 0.176E+00   0.275E-02 0.109E-01 0.206E-02
   -.559E+02 -.568E+02 -.741E+02   0.558E+02 0.560E+02 0.741E+02   0.846E-01 0.672E+00 -.575E-01   0.276E-03 0.322E-01 0.334E-02
   -.259E+02 -.499E+02 0.298E+03   0.266E+02 0.506E+02 -.298E+03   -.126E+01 -.127E+01 -.985E+00   0.133E-02 0.168E-01 -.482E-02
   -.827E+02 -.721E+02 -.342E+03   0.816E+02 0.715E+02 0.342E+03   0.142E+01 0.705E+00 -.513E-01   0.162E-01 -.216E-01 0.113E-01
   -.465E+02 0.367E+02 -.811E+02   0.465E+02 -.363E+02 0.810E+02   -.568E-01 -.356E+00 0.171E+00   -.366E-01 0.309E-01 0.888E-01
   -.256E+02 0.569E+02 0.293E+03   0.263E+02 -.576E+02 -.293E+03   -.128E+01 0.124E+01 -.899E+00   0.837E-02 -.292E-01 0.110E-01
   -.661E+02 0.106E+03 -.336E+03   0.656E+02 -.104E+03 0.336E+03   0.659E+00 -.201E+01 0.376E+00   -.356E-01 -.909E-01 -.114E-01
 -----------------------------------------------------------------------------------------------
   -.520E+01 -.781E+00 -.519E+01   -.114E-12 -.298E-12 -.171E-12   0.512E+01 0.898E+00 0.434E+01   0.764E-01 -.119E+00 0.832E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.253588      0.569754      0.568039
      1.64389      4.23432      4.51197         0.045766     -0.173020      0.020253
      5.59483      3.25970      2.37005        -0.041972     -0.089140     -0.285728
      5.59290     10.85131      0.43811        -0.330140     -0.537694      0.779420
      5.24234     10.94093      4.55044         0.054253      0.372450     -0.182275
      1.88678     12.07537      2.39329        -0.141537      0.090120     -0.292736
      0.94817      0.63679      0.43811        -0.018853     -0.497584      0.702676
      0.52146      0.63884      4.34075        -0.038221      0.104279      0.161905
      6.38178      7.21717      2.22846         0.000480     -0.319178      0.271302
      4.66562     14.69641      0.43811        -0.095213      0.324373      0.885282
      4.24695     14.74971      4.35713        -0.169691     -0.323005      0.268421
      2.61024      8.10499      2.32905         0.122443      0.221557     -0.099734
      1.06958      7.21918      0.43811         0.356259     -0.406168     -0.337038
      0.82073      6.80433      4.20367         0.085741     -0.228036     -0.039181
      6.13724      0.48965      2.31057        -0.166365     -0.134312      0.135246
      4.78703      8.11402      0.43811         0.017107      0.492265     -0.323922
      4.58176      8.31435      4.18471         0.113770      0.560610      0.201827
      2.39888     14.89286      2.37686         0.030026     -0.094753     -0.110506
      2.71433     10.43072      0.43811         0.493856      0.586237      0.452930
      2.83017     12.24962      5.18032         0.566165      0.109742     -0.648305
      4.74087     12.55650      2.40380        -0.188260      0.158674     -0.232000
      6.43178      4.90248      0.43811         0.440211     -0.555416      0.325721
      6.67174      3.01199      5.13172         0.002729     -0.021254     -0.492357
      1.00532      2.73516      2.30833        -0.124924     -0.005429      0.053802
      3.54965      5.25365      2.58685         0.006122     -0.016312     -0.019394
      3.75909      2.19525      0.43811        -0.568004     -0.553344     -0.783692
      2.69860      1.62710      5.55388         0.407719      0.090440     -0.321792
      7.30338     10.01232      2.58869        -0.091632      0.110330      0.093009
      0.04164     13.13795      0.43811        -0.600336      0.522851     -0.727018
     -0.92432     13.84863      5.42515         0.086087     -0.359038     -0.024152
 -----------------------------------------------------------------------------------
    total drift:                               -0.006414     -0.001293     -0.016418


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.59670476 eV

  energy  without entropy=     -190.05537802  energy(sigma->0) =     -190.41626251
 
 d Force = 0.9761930E-01[ 0.909E-01, 0.104E+00]  d Energy = 0.9885109E-01-0.123E-02
 d Force =-0.1218740E+02[-0.123E+02,-0.121E+02]  d Ewald  =-0.1218706E+02-0.339E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0247: real time      0.0247


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -10.35819      0.38127      4.49165
      0.38127    -18.59388      0.25602
      4.49165      0.25602     -8.23431
  FORCES: max atom, RMS     0.867690    0.315922
  FORCE total and by dimension    1.730377    0.648305
  Stress total and by dimension   23.698100   18.593877
 Conjugate gradient step on ions:
 trial-energy change:   -0.098851  1 .order   -0.097619   -0.104289   -0.090949
  (g-gl).g = 0.108E-01      g.g   = 0.186E+00  gl.gl    = 0.205E+00
 g(Force)  = 0.186E+00   g(Stress)= 0.000E+00 ortho     =-0.918E-02
 gamma     =   0.05281
 trial     =   0.56294
 opt step  =   2.25176  (harmonic =   4.40093) maximal distance =0.07690909
 next E    =  -190.905509   (d E  =  -0.40766)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0050: real time      0.0077
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1966: real time      0.1966
     LOOP+:  cpu time    149.1160: real time    149.4494


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.0959: real time      2.1002
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1670: real time      2.1720

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.1423866E+00  (-0.5570322E+01)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.3269794 magnetization 

 Broyden mixing:
  rms(total) = 0.51995E+00    rms(broyden)= 0.51988E+00
  rms(prec ) = 0.52898E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11376.09093268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.76911051
  PAW double counting   =     19433.01780774   -19102.26932000
  entropy T*S    EENTRO =        -0.53807282
  eigenvalues    EBANDS =     -2267.49419837
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.45426195 eV

  energy without entropy =     -189.91618913  energy(sigma->0) =     -190.27490435


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8869: real time      2.9365
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9574: real time      3.0079

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1317228E+01  (-0.7992453E+00)
 number of electron     251.9999998 magnetization 
 augmentation part      -27.5383649 magnetization 

 Broyden mixing:
  rms(total) = 0.24640E+01    rms(broyden)= 0.24638E+01
  rms(prec ) = 0.34078E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0716
  0.0716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11375.74974642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.76542422
  PAW double counting   =     19493.44723873   -19162.66499713
  entropy T*S    EENTRO =        -0.36990042
  eigenvalues    EBANDS =     -2269.35085282
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.77149018 eV

  energy without entropy =     -191.40158976  energy(sigma->0) =     -191.64819004


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1686: real time      3.1807
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0440
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2382: real time      3.2505

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.1074439E+00  (-0.1438942E+01)
 number of electron     251.9999994 magnetization 
 augmentation part      -27.8182804 magnetization 

 Broyden mixing:
  rms(total) = 0.17119E+01    rms(broyden)= 0.17114E+01
  rms(prec ) = 0.23610E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1140
  0.1946  0.0334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11376.26601501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.78122943
  PAW double counting   =     19494.16816972   -19163.49056462
  entropy T*S    EENTRO =        -0.31047611
  eigenvalues    EBANDS =     -2268.69773337
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.66404629 eV

  energy without entropy =     -191.35357018  energy(sigma->0) =     -191.56055425


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1775: real time      3.1778
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2474: real time      3.2480

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.6531826E+00  (-0.1341641E+01)
 number of electron     251.9999999 magnetization 
 augmentation part      -27.1353186 magnetization 

 Broyden mixing:
  rms(total) = 0.30734E+01    rms(broyden)= 0.30730E+01
  rms(prec ) = 0.41263E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1599
  0.4131  0.0333  0.0333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11377.73774071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.79400876
  PAW double counting   =     19495.27301929   -19164.68416301
  entropy T*S    EENTRO =        -0.36244261
  eigenvalues    EBANDS =     -2267.75125429
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.31722890 eV

  energy without entropy =     -191.95478629  energy(sigma->0) =     -192.19641470


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9275: real time      2.9280
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9981: real time      2.9989

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1361440E+01  (-0.3193511E+01)
 number of electron     251.9999997 magnetization 
 augmentation part      -26.9774289 magnetization 

 Broyden mixing:
  rms(total) = 0.42732E+01    rms(broyden)= 0.42730E+01
  rms(prec ) = 0.58539E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1734
  0.5964  0.0345  0.0345  0.0281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.49052493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.83973076
  PAW double counting   =     19498.10079526   -19167.85018699
  entropy T*S    EENTRO =        -0.13751829
  eigenvalues    EBANDS =     -2267.29230850
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.67866901 eV

  energy without entropy =     -193.54115072  energy(sigma->0) =     -193.63282958


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8376: real time      2.8380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9095: real time      2.9101

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.1752341E-01  (-0.1995431E+01)
 number of electron     252.0000006 magnetization 
 augmentation part      -27.2212206 magnetization 

 Broyden mixing:
  rms(total) = 0.37879E+01    rms(broyden)= 0.37875E+01
  rms(prec ) = 0.51460E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1678
  0.7021  0.0507  0.0323  0.0323  0.0217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11381.25390626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.88569217
  PAW double counting   =     19501.24500125   -19171.23747495
  entropy T*S    EENTRO =        -0.35170907
  eigenvalues    EBANDS =     -2265.10009240
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.66114559 eV

  energy without entropy =     -193.30943653  energy(sigma->0) =     -193.54390924


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8042: real time      2.8045
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8756: real time      2.8763

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.1425458E+01  (-0.9597552E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.0669665 magnetization 

 Broyden mixing:
  rms(total) = 0.29318E+01    rms(broyden)= 0.29314E+01
  rms(prec ) = 0.39845E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1517
  0.7381  0.0467  0.0467  0.0296  0.0296  0.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11383.34873789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.91736603
  PAW double counting   =     19503.95861057   -19174.21834250
  entropy T*S    EENTRO =        -0.18037306
  eigenvalues    EBANDS =     -2261.51555431
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.23568750 eV

  energy without entropy =     -192.05531444  energy(sigma->0) =     -192.17556314


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8925: real time      2.8926
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9621: real time      2.9625

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.1063108E+01  (-0.6561922E+00)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.9650239 magnetization 

 Broyden mixing:
  rms(total) = 0.12463E+01    rms(broyden)= 0.12459E+01
  rms(prec ) = 0.16768E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1393
  0.7455  0.0506  0.0506  0.0434  0.0326  0.0326  0.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11384.70108509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.92807077
  PAW double counting   =     19504.76612685   -19175.09353479
  entropy T*S    EENTRO =        -0.26008971
  eigenvalues    EBANDS =     -2258.96341112
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.17257943 eV

  energy without entropy =     -190.91248972  energy(sigma->0) =     -191.08588286


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8126: real time      2.8129
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8837: real time      2.8843

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.1133102E+00  (-0.3346004E+00)
 number of electron     251.9999993 magnetization 
 augmentation part      -28.9582358 magnetization 

 Broyden mixing:
  rms(total) = 0.11038E+01    rms(broyden)= 0.11035E+01
  rms(prec ) = 0.14774E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1490
  0.7616  0.2061  0.0531  0.0531  0.0314  0.0314  0.0361  0.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11384.77565269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.91705117
  PAW double counting   =     19503.79953325   -19174.05803171
  entropy T*S    EENTRO =        -0.30338917
  eigenvalues    EBANDS =     -2258.79012375
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.05926925 eV

  energy without entropy =     -190.75588008  energy(sigma->0) =     -190.95813952


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0193: real time      0.0196
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7954: real time      2.8269
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8665: real time      2.8984

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.1616764E-01  (-0.2883365E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.7183016 magnetization 

 Broyden mixing:
  rms(total) = 0.12325E+01    rms(broyden)= 0.12323E+01
  rms(prec ) = 0.16790E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1450
  0.7576  0.2582  0.0648  0.0550  0.0550  0.0312  0.0312  0.0321  0.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11382.08523428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.87263192
  PAW double counting   =     19498.85916344   -19168.83450126
  entropy T*S    EENTRO =        -0.32381963
  eigenvalues    EBANDS =     -2261.71502074
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.07543688 eV

  energy without entropy =     -190.75161725  energy(sigma->0) =     -190.96749701


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0210
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8148: real time      2.8153
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8869: real time      2.8876

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.1063063E+00  (-0.2452945E+00)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.6887695 magnetization 

 Broyden mixing:
  rms(total) = 0.94032E+00    rms(broyden)= 0.94006E+00
  rms(prec ) = 0.13183E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1407
  0.7394  0.2873  0.1228  0.0529  0.0529  0.0313  0.0313  0.0197  0.0388  0.0308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11380.23073043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.85693266
  PAW double counting   =     19496.90121131   -19166.78681237
  entropy T*S    EENTRO =        -0.33199380
  eigenvalues    EBANDS =     -2263.52908158
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96913054 eV

  energy without entropy =     -190.63713675  energy(sigma->0) =     -190.85846595


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6975: real time      2.6977
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7677: real time      2.7681

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.5648503E-01  (-0.1550210E+00)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.4645682 magnetization 

 Broyden mixing:
  rms(total) = 0.74752E+00    rms(broyden)= 0.74731E+00
  rms(prec ) = 0.98077E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1407
  0.6953  0.2760  0.2760  0.0526  0.0526  0.0498  0.0313  0.0313  0.0197  0.0318
  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.48002878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.84433551
  PAW double counting   =     19495.39270966   -19165.20063137
  entropy T*S    EENTRO =        -0.46091198
  eigenvalues    EBANDS =     -2264.15946223
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.91264551 eV

  energy without entropy =     -190.45173353  energy(sigma->0) =     -190.75900818


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6918: real time      2.6924
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7620: real time      2.7629

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.5301938E-01  (-0.8067221E-01)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.4935369 magnetization 

 Broyden mixing:
  rms(total) = 0.56609E+00    rms(broyden)= 0.56595E+00
  rms(prec ) = 0.76025E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1531
  0.5738  0.4432  0.4432  0.0570  0.0570  0.0583  0.0583  0.0312  0.0312  0.0197
  0.0340  0.0299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.17361577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.83446694
  PAW double counting   =     19493.98130002   -19163.71969655
  entropy T*S    EENTRO =        -0.47038360
  eigenvalues    EBANDS =     -2264.46304082
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.85962613 eV

  energy without entropy =     -190.38924252  energy(sigma->0) =     -190.70283159


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9291: real time      2.9293
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0012: real time      3.0017

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.4196450E-01  (-0.8859594E-01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3824151 magnetization 

 Broyden mixing:
  rms(total) = 0.73141E+00    rms(broyden)= 0.73128E+00
  rms(prec ) = 0.96054E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1916
  0.8119  0.8119  0.4170  0.0942  0.0574  0.0574  0.0480  0.0480  0.0313  0.0313
  0.0197  0.0335  0.0291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11378.84977326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.82695158
  PAW double counting   =     19492.80240517   -19162.48712273
  entropy T*S    EENTRO =        -0.50206151
  eigenvalues    EBANDS =     -2264.84333355
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.90159063 eV

  energy without entropy =     -190.39952912  energy(sigma->0) =     -190.73423679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0223
    SETDIJ:  cpu time      0.0044: real time      0.0043
     EDDAV:  cpu time      2.8441: real time      2.8446
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9143: real time      2.9169

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.6618822E-01  (-0.6975411E-01)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.4247065 magnetization 

 Broyden mixing:
  rms(total) = 0.59894E+00    rms(broyden)= 0.59880E+00
  rms(prec ) = 0.80240E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1838
  0.8301  0.8301  0.4172  0.0943  0.0567  0.0567  0.0313  0.0313  0.0523  0.0459
  0.0459  0.0197  0.0331  0.0288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.02735978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81941608
  PAW double counting   =     19491.07511653   -19160.68169629
  entropy T*S    EENTRO =        -0.48550063
  eigenvalues    EBANDS =     -2264.68672199
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.83540241 eV

  energy without entropy =     -190.34990178  energy(sigma->0) =     -190.67356887


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0409: real time      3.0411
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1115: real time      3.1120

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.1711912E-01  (-0.2897377E-01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.4149360 magnetization 

 Broyden mixing:
  rms(total) = 0.29319E+00    rms(broyden)= 0.29308E+00
  rms(prec ) = 0.38790E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2504
  1.1566  1.1566  0.5792  0.3837  0.0907  0.0565  0.0565  0.0494  0.0494  0.0313
  0.0313  0.0197  0.0288  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11378.78568303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81730669
  PAW double counting   =     19490.81719189   -19160.41775634
  entropy T*S    EENTRO =        -0.50419284
  eigenvalues    EBANDS =     -2264.89649334
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.81828329 eV

  energy without entropy =     -190.31409045  energy(sigma->0) =     -190.65021901


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.6618: real time      2.6752
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7317: real time      2.7453

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.1342578E-01  (-0.1064853E-01)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.3115004 magnetization 

 Broyden mixing:
  rms(total) = 0.13238E+00    rms(broyden)= 0.13230E+00
  rms(prec ) = 0.16406E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3011
  1.3946  1.3946  0.5935  0.5935  0.3608  0.0914  0.0566  0.0566  0.0494  0.0494
  0.0313  0.0313  0.0197  0.0288  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11378.45503294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.79575082
  PAW double counting   =     19487.96857654   -19157.38793222
  entropy T*S    EENTRO =        -0.54068939
  eigenvalues    EBANDS =     -2265.33687400
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80485751 eV

  energy without entropy =     -190.26416812  energy(sigma->0) =     -190.62462771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9094: real time      2.9131
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9791: real time      2.9832

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.1218586E-02  (-0.6145844E-02)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.2716799 magnetization 

 Broyden mixing:
  rms(total) = 0.13278E+00    rms(broyden)= 0.13273E+00
  rms(prec ) = 0.17391E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3638
  1.6842  1.6842  0.7651  0.7651  0.4028  0.4028  0.0913  0.0566  0.0566  0.0494
  0.0494  0.0313  0.0313  0.0197  0.0288  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11378.34911224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.78883325
  PAW double counting   =     19484.51822302   -19153.84853745
  entropy T*S    EENTRO =        -0.55016071
  eigenvalues    EBANDS =     -2265.51666564
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80607610 eV

  energy without entropy =     -190.25591538  energy(sigma->0) =     -190.62268919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9862: real time      2.9887
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0562: real time      3.0589

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.4159167E-03  (-0.2689854E-02)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.2862879 magnetization 

 Broyden mixing:
  rms(total) = 0.11003E+00    rms(broyden)= 0.11001E+00
  rms(prec ) = 0.14101E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4420
  2.5386  1.6079  0.9490  0.9490  0.5267  0.5267  0.3764  0.0913  0.0566  0.0566
  0.0494  0.0494  0.0313  0.0313  0.0197  0.0288  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11378.45329305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.79211439
  PAW double counting   =     19480.64458910   -19149.92813213
  entropy T*S    EENTRO =        -0.54892666
  eigenvalues    EBANDS =     -2265.46335549
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80566018 eV

  energy without entropy =     -190.25673352  energy(sigma->0) =     -190.62268463


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9835: real time      2.9854
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0550: real time      3.0572

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1221233E-02  (-0.1436118E-02)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.3154555 magnetization 

 Broyden mixing:
  rms(total) = 0.76115E-01    rms(broyden)= 0.76092E-01
  rms(prec ) = 0.10021E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5251
  3.8798  1.3218  1.0627  1.0627  0.6821  0.6821  0.4022  0.4022  0.0913  0.0566
  0.0566  0.0494  0.0494  0.0313  0.0313  0.0197  0.0288  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11378.76087023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.80117968
  PAW double counting   =     19476.02560707   -19145.26266516
  entropy T*S    EENTRO =        -0.54359226
  eigenvalues    EBANDS =     -2265.21544171
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80443895 eV

  energy without entropy =     -190.26084668  energy(sigma->0) =     -190.62324153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9082: real time      2.9141
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9792: real time      2.9854

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.6801877E-04  (-0.8159803E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.3111452 magnetization 

 Broyden mixing:
  rms(total) = 0.67993E-01    rms(broyden)= 0.67978E-01
  rms(prec ) = 0.90740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5635
  4.2374  1.2511  1.1948  1.1948  0.7691  0.7691  0.5468  0.4433  0.3823  0.0913
  0.0566  0.0566  0.0494  0.0494  0.0313  0.0313  0.0197  0.0288  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.07509161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.80826635
  PAW double counting   =     19472.19870127   -19141.38985272
  entropy T*S    EENTRO =        -0.54870907
  eigenvalues    EBANDS =     -2264.94902881
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80437093 eV

  energy without entropy =     -190.25566186  energy(sigma->0) =     -190.62146791


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9904: real time      3.0049
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0613: real time      3.0761

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.3303674E-03  (-0.4535060E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.3292582 magnetization 

 Broyden mixing:
  rms(total) = 0.52858E-01    rms(broyden)= 0.52847E-01
  rms(prec ) = 0.69320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5945
  4.4453  1.4238  1.4238  1.0912  0.8401  0.8401  0.5741  0.5741  0.3949  0.3949
  0.0913  0.0566  0.0566  0.0494  0.0494  0.0313  0.0313  0.0197  0.0288  0.0344
  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.26564379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81267898
  PAW double counting   =     19471.30565140   -19140.49951572
  entropy T*S    EENTRO =        -0.54412581
  eigenvalues    EBANDS =     -2264.76442929
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80404056 eV

  energy without entropy =     -190.25991475  energy(sigma->0) =     -190.62266529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.6934: real time      2.7427
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7651: real time      2.8147

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.2339418E-03  (-0.2694019E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.3411361 magnetization 

 Broyden mixing:
  rms(total) = 0.39656E-01    rms(broyden)= 0.39647E-01
  rms(prec ) = 0.52423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6165
  4.5435  1.6271  1.6271  1.0037  0.8788  0.8788  0.6222  0.6222  0.4861  0.4073
  0.3845  0.0913  0.0566  0.0566  0.0494  0.0494  0.0313  0.0313  0.0197  0.0288
  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.35829319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81504237
  PAW double counting   =     19471.18439304   -19140.38712351
  entropy T*S    EENTRO =        -0.54198086
  eigenvalues    EBANDS =     -2264.66718814
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80380662 eV

  energy without entropy =     -190.26182576  energy(sigma->0) =     -190.62314633


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9870: real time      1.9871
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.0585: real time      2.0589

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.8834574E-04  (-0.1599209E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.3439670 magnetization 

 Broyden mixing:
  rms(total) = 0.29147E-01    rms(broyden)= 0.29140E-01
  rms(prec ) = 0.37849E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  4.6077  1.8109  1.8109  1.0028  0.9456  0.9456  0.7118  0.7118  0.5851  0.4746
  0.3784  0.3784  0.0913  0.0566  0.0566  0.0494  0.0494  0.0313  0.0313  0.0197
  0.0288  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.36133068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81532750
  PAW double counting   =     19471.39360087   -19140.60005854
  entropy T*S    EENTRO =        -0.54126815
  eigenvalues    EBANDS =     -2264.66133294
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80371827 eV

  energy without entropy =     -190.26245013  energy(sigma->0) =     -190.62329556


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.7967: real time      1.7967
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8684: real time      1.8687

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.3829996E-04  (-0.9898242E-04)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3434709 magnetization 

 Broyden mixing:
  rms(total) = 0.20216E-01    rms(broyden)= 0.20208E-01
  rms(prec ) = 0.26585E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6971
  4.6605  2.1775  2.1775  1.0786  1.0786  0.9658  0.8112  0.8112  0.6483  0.6483
  0.4446  0.3841  0.3622  0.0913  0.0566  0.0566  0.0494  0.0494  0.0313  0.0313
  0.0197  0.0288  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.34380724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81438373
  PAW double counting   =     19471.75210046   -19140.95897414
  entropy T*S    EENTRO =        -0.54225474
  eigenvalues    EBANDS =     -2264.67647171
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80367997 eV

  energy without entropy =     -190.26142523  energy(sigma->0) =     -190.62292839


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8358: real time      1.8361
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9061: real time      1.9067

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7828883E-05  (-0.6906668E-04)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3445031 magnetization 

 Broyden mixing:
  rms(total) = 0.14365E-01    rms(broyden)= 0.14357E-01
  rms(prec ) = 0.19543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7472
  4.8078  2.6100  2.6100  1.1661  1.1661  0.9379  0.8771  0.8771  0.6791  0.6791
  0.6095  0.4401  0.3842  0.3543  0.0913  0.0566  0.0566  0.0494  0.0494  0.0313
  0.0313  0.0197  0.0288  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.32669089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81300785
  PAW double counting   =     19472.36179508   -19141.56954823
  entropy T*S    EENTRO =        -0.54203994
  eigenvalues    EBANDS =     -2264.69153967
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80367214 eV

  energy without entropy =     -190.26163220  energy(sigma->0) =     -190.62299216


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7808: real time      1.7810
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8509: real time      1.8513

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.9442403E-05  (-0.5588916E-04)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3477955 magnetization 

 Broyden mixing:
  rms(total) = 0.66023E-02    rms(broyden)= 0.65868E-02
  rms(prec ) = 0.84563E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  4.9265  2.8752  2.8752  1.2384  1.2384  0.9818  0.9131  0.9131  0.7171  0.7171
  0.5793  0.5793  0.4315  0.3852  0.3501  0.0913  0.0566  0.0566  0.0494  0.0494
  0.0313  0.0313  0.0197  0.0344  0.0324  0.0288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.32075550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81190564
  PAW double counting   =     19472.97141128   -19142.18168161
  entropy T*S    EENTRO =        -0.54153334
  eigenvalues    EBANDS =     -2264.69435284
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80366270 eV

  energy without entropy =     -190.26212936  energy(sigma->0) =     -190.62315159


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6657: real time      1.6658
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7361: real time      1.7365

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.6942959E-05  (-0.3341069E-04)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3488851 magnetization 

 Broyden mixing:
  rms(total) = 0.56806E-02    rms(broyden)= 0.56723E-02
  rms(prec ) = 0.74744E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  4.9958  3.0723  3.0723  1.3032  1.3032  1.0191  0.9440  0.9440  0.7683  0.7683
  0.6521  0.6521  0.5110  0.4251  0.3854  0.3469  0.0913  0.0566  0.0566  0.0494
  0.0494  0.0313  0.0313  0.0197  0.0344  0.0324  0.0288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.31393106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81114350
  PAW double counting   =     19473.36732111   -19142.57804654
  entropy T*S    EENTRO =        -0.54144026
  eigenvalues    EBANDS =     -2264.70006007
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80366964 eV

  energy without entropy =     -190.26222938  energy(sigma->0) =     -190.62318956


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6256: real time      1.6260
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6974: real time      1.6981

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1505505E-05  (-0.2244552E-04)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3502010 magnetization 

 Broyden mixing:
  rms(total) = 0.41761E-02    rms(broyden)= 0.41692E-02
  rms(prec ) = 0.55309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8144
  4.8961  3.2102  3.2102  1.3193  1.3193  1.1184  0.9985  0.9985  0.8107  0.8107
  0.6763  0.6763  0.6421  0.4878  0.4169  0.3860  0.3451  0.0913  0.0566  0.0566
  0.0494  0.0494  0.0313  0.0313  0.0197  0.0288  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.31124185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81074124
  PAW double counting   =     19473.61748299   -19142.82839371
  entropy T*S    EENTRO =        -0.54145733
  eigenvalues    EBANDS =     -2264.70214616
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80367115 eV

  energy without entropy =     -190.26221382  energy(sigma->0) =     -190.62318537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6280: real time      1.6280
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6989: real time      1.6992

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2919482E-05  (-0.1476376E-04)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3515695 magnetization 

 Broyden mixing:
  rms(total) = 0.28585E-02    rms(broyden)= 0.28507E-02
  rms(prec ) = 0.37048E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8389
  4.9379  4.0126  2.7858  1.3974  1.3357  1.3357  1.0367  1.0367  0.8301  0.8301
  0.6988  0.6988  0.6544  0.6544  0.4654  0.3867  0.4063  0.3434  0.0913  0.0566
  0.0566  0.0494  0.0494  0.0313  0.0313  0.0197  0.0288  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.31076879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81060002
  PAW double counting   =     19473.74678848   -19142.95739002
  entropy T*S    EENTRO =        -0.54110745
  eigenvalues    EBANDS =     -2264.70313997
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80367407 eV

  energy without entropy =     -190.26256662  energy(sigma->0) =     -190.62330492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6253: real time      1.6254
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6968: real time      1.6972

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2723416E-05  (-0.1040142E-04)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3516025 magnetization 

 Broyden mixing:
  rms(total) = 0.23219E-02    rms(broyden)= 0.23162E-02
  rms(prec ) = 0.30682E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8560
  5.2520  3.8258  2.7895  1.5041  1.4111  1.4111  1.1301  1.1301  0.8865  0.8865
  0.7549  0.7549  0.6527  0.6527  0.5960  0.4452  0.3871  0.3871  0.3412  0.0913
  0.0566  0.0566  0.0494  0.0494  0.0313  0.0313  0.0197  0.0288  0.0344  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.30769665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81039157
  PAW double counting   =     19473.83175449   -19143.04108612
  entropy T*S    EENTRO =        -0.54131552
  eigenvalues    EBANDS =     -2264.70706822
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80367679 eV

  energy without entropy =     -190.26236127  energy(sigma->0) =     -190.62323828


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6293: real time      1.6298
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6542: real time      1.6550

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2314977E-05  (-0.7785090E-05)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.3516025 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5418.02154754
  -Hartree energ DENC   =    -11379.31044233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81044103
  PAW double counting   =     19473.84251357   -19143.05098394
  entropy T*S    EENTRO =        -0.54115191
  eigenvalues    EBANDS =     -2264.70539919
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.80367911 eV

  energy without entropy =     -190.26252719  energy(sigma->0) =     -190.62329514


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8713       2 -81.8769       3 -81.8292       4 -81.8764       5 -81.8900
       6 -81.8340       7 -81.7827       8 -81.7747       9 -81.8269      10 -81.7864
      11 -81.8048      12 -81.8449      13 -88.5886      14 -88.6149      15 -89.6127
      16 -88.5427      17 -88.6372      18 -89.6025      19 -88.4960      20 -88.6508
      21 -89.4765      22 -88.5383      23 -88.6723      24 -89.5148      25 -89.1457
      26 -88.9240      27 -88.6644      28 -89.1075      29 -88.9113      30 -88.6336
 
 
 
 E-fermi :   2.5957     XC(G=0):  -6.8240     alpha+bet : -7.7536

 Fermi energy:         2.5957352656

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6705      2.00000
      2     -32.6397      2.00000
      3     -32.6341      2.00000
      4     -32.6263      2.00000
      5     -32.6231      2.00000
      6     -32.5606      2.00000
      7     -32.3894      2.00000
      8     -32.3472      2.00000
      9     -32.3388      2.00000
     10     -32.2836      2.00000
     11     -32.2523      2.00000
     12     -32.1828      2.00000
     13     -16.0354      2.00000
     14     -15.9708      2.00000
     15     -15.9463      2.00000
     16     -15.9057      2.00000
     17     -15.7829      2.00000
     18     -15.7434      2.00000
     19     -15.7268      2.00000
     20     -15.7237      2.00000
     21     -15.6940      2.00000
     22     -15.6819      2.00000
     23     -15.6471      2.00000
     24     -15.5859      2.00000
     25     -15.5763      2.00000
     26     -15.5607      2.00000
     27     -15.5261      2.00000
     28     -15.5157      2.00000
     29     -15.4985      2.00000
     30     -15.4806      2.00000
     31     -15.4398      2.00000
     32     -15.4312      2.00000
     33     -15.3454      2.00000
     34     -15.3375      2.00000
     35     -15.3204      2.00000
     36     -15.3057      2.00000
     37     -15.2789      2.00000
     38     -15.2611      2.00000
     39     -15.2495      2.00000
     40     -15.2331      2.00000
     41     -15.1910      2.00000
     42     -15.1744      2.00000
     43     -15.1515      2.00000
     44     -15.1023      2.00000
     45     -15.0580      2.00000
     46     -15.0153      2.00000
     47     -14.9948      2.00000
     48     -14.8352      2.00000
     49     -10.5537      2.00000
     50     -10.3582      2.00000
     51     -10.2578      2.00000
     52     -10.1814      2.00000
     53      -9.9753      2.00000
     54      -9.8380      2.00000
     55      -9.7018      2.00000
     56      -9.6606      2.00000
     57      -9.6203      2.00000
     58      -9.5325      2.00000
     59      -9.4403      2.00000
     60      -9.3043      2.00000
     61      -9.2926      2.00000
     62      -9.1594      2.00000
     63      -9.1357      2.00000
     64      -9.1054      2.00000
     65      -8.9160      2.00000
     66      -8.8548      2.00000
     67      -2.4415      2.00000
     68      -2.3185      2.00000
     69      -2.1625      2.00000
     70      -2.0687      2.00000
     71      -1.9826      2.00000
     72      -1.8596      2.00000
     73      -1.7042      2.00000
     74      -1.6406      2.00000
     75      -1.6071      2.00000
     76      -1.5796      2.00000
     77      -1.4679      2.00000
     78      -1.3980      2.00000
     79      -1.2985      2.00000
     80      -1.1381      2.00000
     81      -1.0781      2.00000
     82      -1.0518      2.00000
     83      -1.0346      2.00000
     84      -0.9344      2.00000
     85      -0.8957      2.00000
     86      -0.8417      2.00000
     87      -0.7669      2.00000
     88      -0.7105      2.00000
     89      -0.6532      2.00000
     90      -0.6293      2.00000
     91      -0.5904      2.00000
     92      -0.5440      2.00000
     93      -0.4837      2.00000
     94      -0.4446      2.00000
     95      -0.4205      2.00000
     96      -0.3628      2.00000
     97      -0.2471      2.00000
     98      -0.2286      2.00000
     99      -0.2059      2.00000
    100      -0.1574      2.00000
    101      -0.1303      2.00000
    102      -0.0735      2.00000
    103       0.0711      2.00000
    104       0.0903      2.00000
    105       0.1204      2.00000
    106       0.1550      2.00000
    107       0.1886      2.00000
    108       0.2137      2.00000
    109       0.2368      2.00000
    110       0.2875      2.00000
    111       0.3355      2.00000
    112       0.3956      2.00000
    113       0.4519      2.00000
    114       0.4767      2.00000
    115       0.5136      2.00000
    116       0.5548      2.00000
    117       0.7186      2.00000
    118       0.7627      2.00000
    119       1.1760      2.00000
    120       1.2785      2.00000
    121       2.3411      2.07024
    122       2.5594      1.30159
    123       2.5666      1.24352
    124       2.5925      1.02715
    125       2.6031      0.93795
    126       2.6436      0.60750
    127       2.6504      0.55628
    128       2.6574      0.50496
    129       2.6616      0.47458
    130       2.6660      0.44414
    131       2.6761      0.37691
    132       2.6868      0.31103
    133       2.6904      0.28988
    134       2.6940      0.26930
    135       2.6953      0.26241
    136       2.7022      0.22553
    137       2.7087      0.19259
    138       2.7099      0.18706
    139       2.7159      0.15906
    140       2.7213      0.13564
    141       2.7297      0.10221
    142       2.7329      0.09034
    143       2.7375      0.07411
    144       2.7420      0.05948
    145       2.7474      0.04288
    146       2.7486      0.03917
    147       2.7569      0.01686
    148       2.7593      0.01104
    149       2.7653     -0.00248
    150       2.7667     -0.00557
    151       2.7701     -0.01243
    152       2.7749     -0.02132

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6668      2.00000
      2     -32.6417      2.00000
      3     -32.6350      2.00000
      4     -32.6262      2.00000
      5     -32.6243      2.00000
      6     -32.5606      2.00000
      7     -32.3881      2.00000
      8     -32.3474      2.00000
      9     -32.3389      2.00000
     10     -32.2850      2.00000
     11     -32.2487      2.00000
     12     -32.1867      2.00000
     13     -16.0223      2.00000
     14     -15.9658      2.00000
     15     -15.9516      2.00000
     16     -15.9174      2.00000
     17     -15.7629      2.00000
     18     -15.7299      2.00000
     19     -15.7193      2.00000
     20     -15.7067      2.00000
     21     -15.6957      2.00000
     22     -15.6334      2.00000
     23     -15.6123      2.00000
     24     -15.5939      2.00000
     25     -15.5783      2.00000
     26     -15.5500      2.00000
     27     -15.5426      2.00000
     28     -15.5229      2.00000
     29     -15.4930      2.00000
     30     -15.4830      2.00000
     31     -15.4373      2.00000
     32     -15.4089      2.00000
     33     -15.3671      2.00000
     34     -15.3377      2.00000
     35     -15.3125      2.00000
     36     -15.2991      2.00000
     37     -15.2881      2.00000
     38     -15.2709      2.00000
     39     -15.2514      2.00000
     40     -15.2371      2.00000
     41     -15.2018      2.00000
     42     -15.1836      2.00000
     43     -15.1488      2.00000
     44     -15.1156      2.00000
     45     -15.0801      2.00000
     46     -15.0445      2.00000
     47     -15.0005      2.00000
     48     -14.9008      2.00000
     49     -10.4888      2.00000
     50     -10.3540      2.00000
     51     -10.2354      2.00000
     52     -10.1797      2.00000
     53      -9.9515      2.00000
     54      -9.8535      2.00000
     55      -9.6857      2.00000
     56      -9.6450      2.00000
     57      -9.5796      2.00000
     58      -9.5030      2.00000
     59      -9.4104      2.00000
     60      -9.3345      2.00000
     61      -9.2946      2.00000
     62      -9.2019      2.00000
     63      -9.1662      2.00000
     64      -9.1381      2.00000
     65      -8.9460      2.00000
     66      -8.8831      2.00000
     67      -2.4274      2.00000
     68      -2.3783      2.00000
     69      -2.0896      2.00000
     70      -2.0680      2.00000
     71      -2.0002      2.00000
     72      -1.8177      2.00000
     73      -1.7552      2.00000
     74      -1.6888      2.00000
     75      -1.6307      2.00000
     76      -1.5773      2.00000
     77      -1.4516      2.00000
     78      -1.3686      2.00000
     79      -1.2601      2.00000
     80      -1.2094      2.00000
     81      -1.1382      2.00000
     82      -1.0968      2.00000
     83      -1.0592      2.00000
     84      -1.0098      2.00000
     85      -0.8704      2.00000
     86      -0.8418      2.00000
     87      -0.7310      2.00000
     88      -0.7126      2.00000
     89      -0.6769      2.00000
     90      -0.6545      2.00000
     91      -0.6184      2.00000
     92      -0.5379      2.00000
     93      -0.4926      2.00000
     94      -0.4580      2.00000
     95      -0.3766      2.00000
     96      -0.3294      2.00000
     97      -0.2612      2.00000
     98      -0.2077      2.00000
     99      -0.1756      2.00000
    100      -0.1631      2.00000
    101      -0.0925      2.00000
    102      -0.0569      2.00000
    103      -0.0063      2.00000
    104       0.0559      2.00000
    105       0.1118      2.00000
    106       0.1394      2.00000
    107       0.1585      2.00000
    108       0.2300      2.00000
    109       0.2436      2.00000
    110       0.3010      2.00000
    111       0.3241      2.00000
    112       0.4252      2.00000
    113       0.4575      2.00000
    114       0.5105      2.00000
    115       0.6074      2.00000
    116       0.6316      2.00000
    117       0.7365      2.00000
    118       0.8207      2.00000
    119       1.1326      2.00000
    120       1.2392      2.00000
    121       2.4258      2.00348
    122       2.5395      1.45578
    123       2.5539      1.34530
    124       2.6052      0.92020
    125       2.6149      0.83867
    126       2.6366      0.66241
    127       2.6502      0.55748
    128       2.6529      0.53779
    129       2.6579      0.50084
    130       2.6709      0.41093
    131       2.6783      0.36281
    132       2.6863      0.31399
    133       2.6901      0.29159
    134       2.6941      0.26904
    135       2.6999      0.23726
    136       2.7049      0.21156
    137       2.7080      0.19629
    138       2.7136      0.16976
    139       2.7164      0.15684
    140       2.7215      0.13483
    141       2.7273      0.11128
    142       2.7304      0.09962
    143       2.7342      0.08578
    144       2.7400      0.06583
    145       2.7435      0.05455
    146       2.7476      0.04234
    147       2.7511      0.03216
    148       2.7564      0.01812
    149       2.7587      0.01251
    150       2.7608      0.00749
    151       2.7654     -0.00285
    152       2.7713     -0.01480

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6618      2.00000
      2     -32.6453      2.00000
      3     -32.6355      2.00000
      4     -32.6260      2.00000
      5     -32.6252      2.00000
      6     -32.5605      2.00000
      7     -32.3867      2.00000
      8     -32.3475      2.00000
      9     -32.3390      2.00000
     10     -32.2863      2.00000
     11     -32.2444      2.00000
     12     -32.1910      2.00000
     13     -16.0011      2.00000
     14     -15.9833      2.00000
     15     -15.9420      2.00000
     16     -15.9272      2.00000
     17     -15.7370      2.00000
     18     -15.7251      2.00000
     19     -15.7147      2.00000
     20     -15.7094      2.00000
     21     -15.6385      2.00000
     22     -15.6212      2.00000
     23     -15.6079      2.00000
     24     -15.5887      2.00000
     25     -15.5816      2.00000
     26     -15.5509      2.00000
     27     -15.5242      2.00000
     28     -15.4992      2.00000
     29     -15.4860      2.00000
     30     -15.4703      2.00000
     31     -15.4475      2.00000
     32     -15.4218      2.00000
     33     -15.3618      2.00000
     34     -15.3413      2.00000
     35     -15.3119      2.00000
     36     -15.2962      2.00000
     37     -15.2878      2.00000
     38     -15.2800      2.00000
     39     -15.2620      2.00000
     40     -15.2280      2.00000
     41     -15.2122      2.00000
     42     -15.1990      2.00000
     43     -15.1470      2.00000
     44     -15.1329      2.00000
     45     -15.1165      2.00000
     46     -15.0937      2.00000
     47     -14.9938      2.00000
     48     -14.9645      2.00000
     49     -10.3928      2.00000
     50     -10.3782      2.00000
     51     -10.2061      2.00000
     52     -10.1866      2.00000
     53      -9.9152      2.00000
     54      -9.8754      2.00000
     55      -9.6696      2.00000
     56      -9.6537      2.00000
     57      -9.4810      2.00000
     58      -9.4475      2.00000
     59      -9.4100      2.00000
     60      -9.3757      2.00000
     61      -9.2659      2.00000
     62      -9.2462      2.00000
     63      -9.2197      2.00000
     64      -9.2129      2.00000
     65      -8.9731      2.00000
     66      -8.9044      2.00000
     67      -2.4260      2.00000
     68      -2.3897      2.00000
     69      -2.0571      2.00000
     70      -2.0447      2.00000
     71      -1.9405      2.00000
     72      -1.9289      2.00000
     73      -1.7922      2.00000
     74      -1.7649      2.00000
     75      -1.5354      2.00000
     76      -1.5270      2.00000
     77      -1.4653      2.00000
     78      -1.4446      2.00000
     79      -1.3087      2.00000
     80      -1.2881      2.00000
     81      -1.1218      2.00000
     82      -1.1162      2.00000
     83      -1.0012      2.00000
     84      -0.9946      2.00000
     85      -0.9152      2.00000
     86      -0.8863      2.00000
     87      -0.7904      2.00000
     88      -0.7812      2.00000
     89      -0.6250      2.00000
     90      -0.6162      2.00000
     91      -0.5689      2.00000
     92      -0.5570      2.00000
     93      -0.4765      2.00000
     94      -0.4668      2.00000
     95      -0.3919      2.00000
     96      -0.3574      2.00000
     97      -0.2186      2.00000
     98      -0.2168      2.00000
     99      -0.1386      2.00000
    100      -0.1277      2.00000
    101      -0.0787      2.00000
    102      -0.0589      2.00000
    103      -0.0164      2.00000
    104       0.0267      2.00000
    105       0.0779      2.00000
    106       0.1227      2.00000
    107       0.1735      2.00000
    108       0.2119      2.00000
    109       0.2478      2.00000
    110       0.2752      2.00000
    111       0.3532      2.00000
    112       0.3969      2.00000
    113       0.5188      2.00000
    114       0.5506      2.00000
    115       0.6642      2.00000
    116       0.6789      2.00000
    117       0.8030      2.00000
    118       0.8275      2.00000
    119       1.1227      2.00000
    120       1.1855      2.00000
    121       2.5053      1.68565
    122       2.5086      1.66553
    123       2.5866      1.07691
    124       2.5881      1.06460
    125       2.6251      0.75406
    126       2.6325      0.69483
    127       2.6437      0.60655
    128       2.6478      0.57558
    129       2.6634      0.46232
    130       2.6659      0.44479
    131       2.6761      0.37726
    132       2.6776      0.36716
    133       2.6866      0.31196
    134       2.6919      0.28139
    135       2.6990      0.24197
    136       2.6992      0.24088
    137       2.7135      0.17004
    138       2.7154      0.16127
    139       2.7233      0.12766
    140       2.7272      0.11190
    141       2.7285      0.10688
    142       2.7317      0.09487
    143       2.7340      0.08640
    144       2.7381      0.07205
    145       2.7399      0.06626
    146       2.7428      0.05685
    147       2.7460      0.04697
    148       2.7479      0.04124
    149       2.7561      0.01893
    150       2.7589      0.01198
    151       2.7666     -0.00528
    152       2.7680     -0.00826

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6704      2.00000
      2     -32.6398      2.00000
      3     -32.6341      2.00000
      4     -32.6263      2.00000
      5     -32.6231      2.00000
      6     -32.5606      2.00000
      7     -32.3894      2.00000
      8     -32.3472      2.00000
      9     -32.3388      2.00000
     10     -32.2836      2.00000
     11     -32.2523      2.00000
     12     -32.1828      2.00000
     13     -16.0356      2.00000
     14     -15.9701      2.00000
     15     -15.9456      2.00000
     16     -15.9056      2.00000
     17     -15.7651      2.00000
     18     -15.7517      2.00000
     19     -15.7349      2.00000
     20     -15.7216      2.00000
     21     -15.7068      2.00000
     22     -15.6745      2.00000
     23     -15.6639      2.00000
     24     -15.5969      2.00000
     25     -15.5581      2.00000
     26     -15.5345      2.00000
     27     -15.5220      2.00000
     28     -15.5130      2.00000
     29     -15.4882      2.00000
     30     -15.4827      2.00000
     31     -15.4710      2.00000
     32     -15.4432      2.00000
     33     -15.3739      2.00000
     34     -15.3233      2.00000
     35     -15.3078      2.00000
     36     -15.2965      2.00000
     37     -15.2786      2.00000
     38     -15.2554      2.00000
     39     -15.2505      2.00000
     40     -15.2293      2.00000
     41     -15.1915      2.00000
     42     -15.1727      2.00000
     43     -15.1430      2.00000
     44     -15.1076      2.00000
     45     -15.0509      2.00000
     46     -15.0264      2.00000
     47     -14.9995      2.00000
     48     -14.8352      2.00000
     49     -10.5271      2.00000
     50     -10.3896      2.00000
     51     -10.2675      2.00000
     52     -10.1762      2.00000
     53      -9.9712      2.00000
     54      -9.8390      2.00000
     55      -9.7093      2.00000
     56      -9.6856      2.00000
     57      -9.5591      2.00000
     58      -9.5475      2.00000
     59      -9.4287      2.00000
     60      -9.3053      2.00000
     61      -9.2981      2.00000
     62      -9.1831      2.00000
     63      -9.1492      2.00000
     64      -9.0777      2.00000
     65      -8.9149      2.00000
     66      -8.8591      2.00000
     67      -2.4471      2.00000
     68      -2.3081      2.00000
     69      -2.1605      2.00000
     70      -2.0684      2.00000
     71      -1.9582      2.00000
     72      -1.8655      2.00000
     73      -1.7165      2.00000
     74      -1.6957      2.00000
     75      -1.6321      2.00000
     76      -1.5046      2.00000
     77      -1.3818      2.00000
     78      -1.3345      2.00000
     79      -1.3131      2.00000
     80      -1.2956      2.00000
     81      -1.1235      2.00000
     82      -1.0769      2.00000
     83      -0.9836      2.00000
     84      -0.9775      2.00000
     85      -0.9402      2.00000
     86      -0.8250      2.00000
     87      -0.7529      2.00000
     88      -0.7519      2.00000
     89      -0.6637      2.00000
     90      -0.6195      2.00000
     91      -0.5512      2.00000
     92      -0.5320      2.00000
     93      -0.4794      2.00000
     94      -0.4387      2.00000
     95      -0.3509      2.00000
     96      -0.2953      2.00000
     97      -0.2762      2.00000
     98      -0.2479      2.00000
     99      -0.1810      2.00000
    100      -0.1573      2.00000
    101      -0.0461      2.00000
    102      -0.0018      2.00000
    103       0.0273      2.00000
    104       0.0631      2.00000
    105       0.0945      2.00000
    106       0.1146      2.00000
    107       0.1737      2.00000
    108       0.1873      2.00000
    109       0.2162      2.00000
    110       0.2695      2.00000
    111       0.3476      2.00000
    112       0.3806      2.00000
    113       0.4287      2.00000
    114       0.4773      2.00000
    115       0.5065      2.00000
    116       0.6098      2.00000
    117       0.7321      2.00000
    118       0.7529      2.00000
    119       1.1847      2.00000
    120       1.2538      2.00000
    121       2.3419      2.07034
    122       2.5569      1.32191
    123       2.5636      1.26807
    124       2.5968      0.99107
    125       2.6084      0.89332
    126       2.6476      0.57721
    127       2.6511      0.55060
    128       2.6574      0.50497
    129       2.6632      0.46377
    130       2.6723      0.40185
    131       2.6758      0.37906
    132       2.6828      0.33504
    133       2.6855      0.31832
    134       2.6917      0.28244
    135       2.6955      0.26123
    136       2.7020      0.22620
    137       2.7086      0.19304
    138       2.7128      0.17337
    139       2.7184      0.14813
    140       2.7241      0.12409
    141       2.7285      0.10698
    142       2.7353      0.08172
    143       2.7390      0.06911
    144       2.7429      0.05646
    145       2.7452      0.04945
    146       2.7506      0.03366
    147       2.7537      0.02511
    148       2.7584      0.01316
    149       2.7622      0.00438
    150       2.7663     -0.00470
    151       2.7711     -0.01432
    152       2.7739     -0.01963

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6668      2.00000
      2     -32.6417      2.00000
      3     -32.6349      2.00000
      4     -32.6262      2.00000
      5     -32.6242      2.00000
      6     -32.5605      2.00000
      7     -32.3881      2.00000
      8     -32.3473      2.00000
      9     -32.3389      2.00000
     10     -32.2850      2.00000
     11     -32.2486      2.00000
     12     -32.1867      2.00000
     13     -16.0223      2.00000
     14     -15.9652      2.00000
     15     -15.9510      2.00000
     16     -15.9172      2.00000
     17     -15.7529      2.00000
     18     -15.7402      2.00000
     19     -15.7222      2.00000
     20     -15.6970      2.00000
     21     -15.6874      2.00000
     22     -15.6538      2.00000
     23     -15.6320      2.00000
     24     -15.5957      2.00000
     25     -15.5671      2.00000
     26     -15.5491      2.00000
     27     -15.5322      2.00000
     28     -15.5194      2.00000
     29     -15.4843      2.00000
     30     -15.4799      2.00000
     31     -15.4446      2.00000
     32     -15.4238      2.00000
     33     -15.3627      2.00000
     34     -15.3517      2.00000
     35     -15.3059      2.00000
     36     -15.2951      2.00000
     37     -15.2820      2.00000
     38     -15.2645      2.00000
     39     -15.2551      2.00000
     40     -15.2291      2.00000
     41     -15.2004      2.00000
     42     -15.1876      2.00000
     43     -15.1393      2.00000
     44     -15.1196      2.00000
     45     -15.0832      2.00000
     46     -15.0501      2.00000
     47     -15.0025      2.00000
     48     -14.9007      2.00000
     49     -10.4713      2.00000
     50     -10.3706      2.00000
     51     -10.2415      2.00000
     52     -10.1775      2.00000
     53      -9.9517      2.00000
     54      -9.8597      2.00000
     55      -9.6814      2.00000
     56      -9.6629      2.00000
     57      -9.5377      2.00000
     58      -9.5212      2.00000
     59      -9.3902      2.00000
     60      -9.3299      2.00000
     61      -9.3041      2.00000
     62      -9.2319      2.00000
     63      -9.1719      2.00000
     64      -9.1147      2.00000
     65      -8.9470      2.00000
     66      -8.8857      2.00000
     67      -2.4381      2.00000
     68      -2.3704      2.00000
     69      -2.0800      2.00000
     70      -2.0631      2.00000
     71      -1.9840      2.00000
     72      -1.8132      2.00000
     73      -1.7731      2.00000
     74      -1.7404      2.00000
     75      -1.6454      2.00000
     76      -1.5058      2.00000
     77      -1.4218      2.00000
     78      -1.3509      2.00000
     79      -1.2825      2.00000
     80      -1.2563      2.00000
     81      -1.1682      2.00000
     82      -1.1319      2.00000
     83      -1.0317      2.00000
     84      -0.9556      2.00000
     85      -0.8992      2.00000
     86      -0.8651      2.00000
     87      -0.7758      2.00000
     88      -0.7114      2.00000
     89      -0.6679      2.00000
     90      -0.6296      2.00000
     91      -0.6042      2.00000
     92      -0.5530      2.00000
     93      -0.4663      2.00000
     94      -0.4278      2.00000
     95      -0.3554      2.00000
     96      -0.3150      2.00000
     97      -0.2665      2.00000
     98      -0.2336      2.00000
     99      -0.2008      2.00000
    100      -0.1460      2.00000
    101      -0.1167      2.00000
    102      -0.0400      2.00000
    103       0.0200      2.00000
    104       0.0424      2.00000
    105       0.1207      2.00000
    106       0.1465      2.00000
    107       0.2060      2.00000
    108       0.2497      2.00000
    109       0.2630      2.00000
    110       0.2778      2.00000
    111       0.3151      2.00000
    112       0.3861      2.00000
    113       0.4349      2.00000
    114       0.4579      2.00000
    115       0.6203      2.00000
    116       0.6371      2.00000
    117       0.7233      2.00000
    118       0.8230      2.00000
    119       1.1577      2.00000
    120       1.2371      2.00000
    121       2.4261      2.00272
    122       2.5431      1.42902
    123       2.5524      1.35770
    124       2.6056      0.91621
    125       2.6152      0.83603
    126       2.6363      0.66428
    127       2.6534      0.53394
    128       2.6548      0.52314
    129       2.6577      0.50250
    130       2.6774      0.36885
    131       2.6782      0.36340
    132       2.6844      0.32494
    133       2.6864      0.31325
    134       2.6952      0.26281
    135       2.6990      0.24238
    136       2.7041      0.21581
    137       2.7082      0.19527
    138       2.7148      0.16428
    139       2.7193      0.14447
    140       2.7240      0.12450
    141       2.7256      0.11798
    142       2.7316      0.09520
    143       2.7371      0.07537
    144       2.7408      0.06314
    145       2.7452      0.04935
    146       2.7479      0.04120
    147       2.7501      0.03515
    148       2.7517      0.03071
    149       2.7562      0.01869
    150       2.7597      0.01005
    151       2.7647     -0.00135
    152       2.7723     -0.01660

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6618      2.00000
      2     -32.6453      2.00000
      3     -32.6354      2.00000
      4     -32.6260      2.00000
      5     -32.6251      2.00000
      6     -32.5605      2.00000
      7     -32.3867      2.00000
      8     -32.3475      2.00000
      9     -32.3389      2.00000
     10     -32.2863      2.00000
     11     -32.2444      2.00000
     12     -32.1910      2.00000
     13     -16.0009      2.00000
     14     -15.9830      2.00000
     15     -15.9420      2.00000
     16     -15.9267      2.00000
     17     -15.7373      2.00000
     18     -15.7252      2.00000
     19     -15.7102      2.00000
     20     -15.7037      2.00000
     21     -15.6388      2.00000
     22     -15.6270      2.00000
     23     -15.6088      2.00000
     24     -15.5995      2.00000
     25     -15.5847      2.00000
     26     -15.5633      2.00000
     27     -15.5269      2.00000
     28     -15.4906      2.00000
     29     -15.4714      2.00000
     30     -15.4658      2.00000
     31     -15.4585      2.00000
     32     -15.4243      2.00000
     33     -15.3419      2.00000
     34     -15.3358      2.00000
     35     -15.3115      2.00000
     36     -15.3002      2.00000
     37     -15.2960      2.00000
     38     -15.2699      2.00000
     39     -15.2672      2.00000
     40     -15.2286      2.00000
     41     -15.2112      2.00000
     42     -15.2058      2.00000
     43     -15.1386      2.00000
     44     -15.1362      2.00000
     45     -15.1199      2.00000
     46     -15.0949      2.00000
     47     -14.9946      2.00000
     48     -14.9652      2.00000
     49     -10.3916      2.00000
     50     -10.3769      2.00000
     51     -10.2061      2.00000
     52     -10.1874      2.00000
     53      -9.9185      2.00000
     54      -9.8786      2.00000
     55      -9.6706      2.00000
     56      -9.6561      2.00000
     57      -9.4736      2.00000
     58      -9.4410      2.00000
     59      -9.3993      2.00000
     60      -9.3576      2.00000
     61      -9.3010      2.00000
     62      -9.2905      2.00000
     63      -9.1988      2.00000
     64      -9.1843      2.00000
     65      -8.9760      2.00000
     66      -8.9063      2.00000
     67      -2.4304      2.00000
     68      -2.3934      2.00000
     69      -2.0723      2.00000
     70      -2.0534      2.00000
     71      -1.9165      2.00000
     72      -1.9133      2.00000
     73      -1.7871      2.00000
     74      -1.7605      2.00000
     75      -1.5569      2.00000
     76      -1.5448      2.00000
     77      -1.4185      2.00000
     78      -1.4015      2.00000
     79      -1.3227      2.00000
     80      -1.3125      2.00000
     81      -1.1630      2.00000
     82      -1.1238      2.00000
     83      -0.9654      2.00000
     84      -0.9488      2.00000
     85      -0.9038      2.00000
     86      -0.8755      2.00000
     87      -0.8450      2.00000
     88      -0.8382      2.00000
     89      -0.6794      2.00000
     90      -0.6688      2.00000
     91      -0.5245      2.00000
     92      -0.5032      2.00000
     93      -0.4468      2.00000
     94      -0.4399      2.00000
     95      -0.3919      2.00000
     96      -0.3850      2.00000
     97      -0.2413      2.00000
     98      -0.2094      2.00000
     99      -0.1591      2.00000
    100      -0.1275      2.00000
    101      -0.0925      2.00000
    102      -0.0524      2.00000
    103       0.0475      2.00000
    104       0.0513      2.00000
    105       0.0807      2.00000
    106       0.1278      2.00000
    107       0.1616      2.00000
    108       0.1663      2.00000
    109       0.3062      2.00000
    110       0.3166      2.00000
    111       0.3537      2.00000
    112       0.3985      2.00000
    113       0.4545      2.00000
    114       0.4922      2.00000
    115       0.6722      2.00000
    116       0.6855      2.00000
    117       0.8049      2.00000
    118       0.8305      2.00000
    119       1.1272      2.00000
    120       1.1920      2.00000
    121       2.5088      1.66458
    122       2.5128      1.63939
    123       2.5838      1.10064
    124       2.5856      1.08528
    125       2.6235      0.76750
    126       2.6342      0.68110
    127       2.6452      0.59504
    128       2.6494      0.56351
    129       2.6635      0.46140
    130       2.6655      0.44722
    131       2.6746      0.38671
    132       2.6788      0.35992
    133       2.6868      0.31085
    134       2.6925      0.27793
    135       2.6979      0.24822
    136       2.7011      0.23093
    137       2.7149      0.16362
    138       2.7181      0.14968
    139       2.7228      0.12949
    140       2.7246      0.12230
    141       2.7305      0.09913
    142       2.7326      0.09133
    143       2.7361      0.07905
    144       2.7404      0.06460
    145       2.7418      0.05981
    146       2.7425      0.05763
    147       2.7482      0.04046
    148       2.7496      0.03655
    149       2.7530      0.02698
    150       2.7555      0.02062
    151       2.7661     -0.00430
    152       2.7699     -0.01193


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.375 -18.249   0.055  -0.113   0.046  -0.034   0.068  -0.028
-18.249   9.382  -0.027   0.055  -0.022   0.020  -0.042   0.017
  0.055  -0.027  13.401   0.001   0.002  -6.390  -0.001  -0.001
 -0.113   0.055   0.001  13.393   0.000  -0.001  -6.371  -0.002
  0.046  -0.022   0.002   0.000  13.390  -0.001  -0.002  -6.376
 -0.034   0.020  -6.390  -0.001  -0.001  14.263   0.002   0.003
  0.068  -0.042  -0.001  -6.371  -0.002   0.002  14.246   0.002
 -0.028   0.017  -0.001  -0.002  -6.376   0.003   0.002  14.247
  0.003  -0.000   0.017  -0.001   0.016  -0.008   0.000  -0.008
  0.001  -0.000  -0.034   0.017  -0.001   0.015  -0.009   0.000
 -0.000   0.000  -0.010  -0.044  -0.010   0.005   0.018   0.004
 -0.000  -0.000  -0.001   0.014  -0.036   0.000  -0.007   0.015
 -0.004   0.001  -0.018  -0.001   0.013   0.009   0.000  -0.006
 -0.005   0.000  -0.032   0.002  -0.032   0.016  -0.000   0.017
 -0.003   0.000   0.065  -0.033   0.002  -0.032   0.018  -0.000
  0.003  -0.001   0.020   0.083   0.018  -0.011  -0.039  -0.008
 -0.000   0.000   0.002  -0.026   0.068  -0.000   0.014  -0.033
  0.009  -0.002   0.035   0.001  -0.025  -0.019  -0.000   0.012
 -0.000  -0.000  -0.003   0.001  -0.004   0.002  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.001   0.000  -0.009  -0.002   0.001   0.001   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 -0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.000  -0.000  -0.009  -0.002   0.001   0.001   0.000
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.032   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.032   0.575   0.011  -0.135   0.039  -0.002   0.024  -0.007  -0.021  -0.042  -0.074   0.043  -0.044  -0.005  -0.009  -0.011
  0.003   0.011   2.022  -0.003  -0.008  -0.007   0.002   0.005   0.016  -0.077   0.012  -0.033   0.017  -0.001  -0.006   0.003
 -0.008  -0.135  -0.003   2.005   0.003   0.002   0.004  -0.002  -0.031   0.012  -0.083  -0.002  -0.000  -0.004  -0.001  -0.006
  0.004   0.039  -0.008   0.003   2.020   0.005  -0.002  -0.005   0.009  -0.031  -0.035  -0.075   0.036  -0.001  -0.003  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.006   0.019  -0.005   0.012  -0.005  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.004  -0.002  -0.001   0.004   0.001   0.012  -0.007   0.019   0.003   0.000   0.002  -0.001   0.003
  0.002  -0.007   0.005  -0.002  -0.005  -0.001   0.001   0.006  -0.003   0.012   0.012   0.018  -0.010  -0.000   0.002   0.002
  0.008  -0.021   0.016  -0.031   0.009  -0.006   0.012  -0.003   0.350  -0.042   0.114   0.023   0.013   0.051  -0.007   0.019
  0.004  -0.042  -0.077   0.012  -0.031   0.019  -0.007   0.012  -0.042   0.338  -0.041   0.106   0.047  -0.008   0.050  -0.006
  0.012  -0.074   0.012  -0.083  -0.035  -0.005   0.019   0.012   0.114  -0.041   0.324   0.028   0.035   0.020  -0.006   0.045
 -0.005   0.043  -0.033  -0.002  -0.075   0.012   0.003   0.018   0.023   0.106   0.028   0.308   0.061   0.002   0.017   0.004
  0.001  -0.044   0.017  -0.000   0.036  -0.005   0.000  -0.010   0.013   0.047   0.035   0.061   0.474   0.003   0.010   0.005
  0.002  -0.005  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.008   0.020   0.002   0.003   0.008  -0.001   0.003
  0.001  -0.009  -0.006  -0.001  -0.003   0.003  -0.001   0.002  -0.007   0.050  -0.006   0.017   0.010  -0.001   0.008  -0.001
  0.001  -0.011   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.045   0.004   0.005   0.003  -0.001   0.007
 -0.000   0.006  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.002   0.017   0.004   0.045   0.011   0.000   0.003   0.001
 -0.002  -0.007   0.004   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.001   0.002   0.001
 -0.014   0.074  -0.025   0.025  -0.078   0.016  -0.013   0.011  -0.105   0.037  -0.153  -0.112  -0.272  -0.016   0.003  -0.022
  0.033  -0.399  -0.005  -0.018  -0.005   0.018  -0.030  -0.001  -0.298   0.118  -0.145   0.017   0.062  -0.047   0.022  -0.022
 -0.006   0.193  -0.149  -0.029   0.078   0.022   0.015  -0.039   0.042  -0.357   0.040  -0.232  -0.248   0.007  -0.060   0.007
  0.002   0.084   0.026  -0.148  -0.021  -0.010   0.017  -0.000   0.150  -0.035  -0.106  -0.053  -0.039   0.022  -0.008  -0.016
  0.022  -0.215   0.081   0.057  -0.128  -0.040  -0.011   0.014  -0.045  -0.243   0.004  -0.368  -0.270  -0.005  -0.039   0.000
  0.002   0.033   0.058   0.000   0.075  -0.027   0.004  -0.025   0.056  -0.236  -0.011  -0.195  -0.218   0.008  -0.039  -0.001
 -0.018   0.000   0.134   0.036  -0.000  -0.032  -0.019   0.000  -0.166   0.184  -0.148   0.039   0.446  -0.028   0.032  -0.020
  0.014  -0.056   0.043  -0.029   0.090  -0.023   0.014  -0.015   0.159  -0.022   0.160   0.128   0.288   0.021  -0.002   0.024
 -0.036   0.433   0.008   0.010  -0.002  -0.020   0.034   0.004   0.320  -0.147   0.173  -0.022  -0.060   0.052  -0.026   0.025
  0.007  -0.204   0.178   0.037  -0.093  -0.031  -0.018   0.044  -0.013   0.425  -0.073   0.270   0.253  -0.006   0.070  -0.010
 -0.002  -0.072  -0.028   0.165   0.026   0.010  -0.021  -0.002  -0.174   0.045   0.132   0.052   0.032  -0.026   0.009   0.020
 -0.024   0.246  -0.095  -0.061   0.144   0.044   0.011  -0.018   0.073   0.271  -0.041   0.423   0.303   0.008   0.043  -0.003
 -0.002  -0.028  -0.066   0.003  -0.088   0.029  -0.005   0.029  -0.044   0.283  -0.001   0.233   0.222  -0.008   0.046  -0.000
  0.019   0.001  -0.152  -0.041  -0.002   0.037   0.021   0.001   0.215  -0.202   0.147  -0.026  -0.543   0.034  -0.035   0.022


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0431: real time      0.0431
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7583: real time      0.7583
    STRESS:  cpu time      1.0813: real time      1.0814
    FORCOR:  cpu time      0.0208: real time      0.0208
    FORHAR:  cpu time      0.0063: real time      0.0063
    MIXING:  cpu time      0.0013: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4255.51311  3947.88492-13621.46456   -13.78966   -21.95060   269.32989
  Hartree  9176.22584  8782.92550 -6579.82086    -6.29508   -14.65189   119.70301
  E(xc)   -1030.40881 -1030.11554 -1033.95242    -0.09704    -0.06497     0.89855
  Local  -18383.14047-17677.77030 15268.60875    20.62306    36.56916  -388.84071
  n-local  2081.31448  2082.16768  2095.11380     0.28358     0.26958    -5.19749
  augment  -541.59663  -539.98818  -537.13668     0.27479     0.14146    -0.28230
  Kinetic  3918.70845  3904.25379  3887.22578    -0.79708     0.03163     8.09080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.67339   -16.93149    -7.71555     0.20257     0.34436     3.70176
  in kB     -12.35342   -21.62240    -9.85315     0.25869     0.43977     4.72734
  external pressure =      -14.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.617E+02 -.110E+03 0.609E+03   0.594E+02 0.108E+03 -.604E+03   0.202E+01 0.298E+01 -.508E+01   -.156E-02 -.279E-02 -.648E-02
   -.103E+03 -.224E+03 -.585E+03   0.992E+02 0.222E+03 0.580E+03   0.362E+01 0.172E+01 0.505E+01   0.128E-02 -.100E-01 0.260E-02
   0.100E+03 -.140E+03 -.252E+02   -.977E+02 0.140E+03 0.214E+02   -.237E+01 -.771E+00 0.359E+01   0.784E-03 -.966E-02 0.467E-02
   -.604E+02 0.101E+03 0.598E+03   0.577E+02 -.986E+02 -.592E+03   0.231E+01 -.269E+01 -.474E+01   0.105E-02 0.472E-02 0.230E-02
   -.997E+02 0.198E+03 -.589E+03   0.959E+02 -.198E+03 0.584E+03   0.413E+01 -.579E+00 0.513E+01   -.295E-02 0.175E-01 0.825E-02
   0.102E+03 0.138E+03 -.267E+02   -.996E+02 -.139E+03 0.231E+02   -.271E+01 0.108E+01 0.324E+01   0.312E-02 0.134E-01 0.135E-01
   0.178E+02 -.169E+02 0.649E+03   -.168E+02 0.157E+02 -.644E+03   -.106E+01 0.645E+00 -.486E+01   0.143E-02 0.431E-02 0.148E-02
   0.180E+00 0.717E+02 -.501E+03   -.598E+00 -.693E+02 0.498E+03   0.393E+00 -.258E+01 0.291E+01   0.171E-02 -.792E-02 0.487E-02
   0.260E+02 0.146E+02 -.569E+02   -.259E+02 -.138E+02 0.539E+02   -.223E+00 -.868E+00 0.297E+01   0.232E-02 -.461E-02 -.117E-02
   0.226E+02 0.421E+02 0.641E+03   -.215E+02 -.407E+02 -.636E+03   -.124E+01 -.102E+01 -.455E+01   -.577E-03 0.606E-02 0.767E-02
   0.617E+01 -.446E+02 -.511E+03   -.616E+01 0.423E+02 0.507E+03   -.127E+00 0.220E+01 0.348E+01   0.114E-02 -.416E-03 0.723E-02
   0.125E+02 -.349E+02 -.771E+02   -.127E+02 0.344E+02 0.744E+02   0.388E+00 0.703E+00 0.259E+01   -.510E-03 -.499E-02 0.814E-03
   0.927E+01 -.543E+02 0.360E+03   -.825E+01 0.550E+02 -.359E+03   -.689E+00 -.116E+01 -.126E+01   0.262E-02 -.889E-02 -.538E-02
   0.134E+02 -.828E+02 -.340E+03   -.140E+02 0.821E+02 0.339E+03   0.704E+00 0.492E+00 0.337E+00   0.202E-02 -.249E-02 0.473E-02
   0.129E+02 0.476E+01 0.252E+02   -.130E+02 -.485E+01 -.251E+02   0.519E-01 0.133E-01 0.718E-01   -.294E-02 -.474E-02 0.121E-01
   0.191E+02 0.455E+02 0.353E+03   -.178E+02 -.463E+02 -.352E+03   -.113E+01 0.127E+01 -.936E+00   -.210E-02 -.382E-02 -.454E-02
   0.735E+01 0.774E+02 -.338E+03   -.786E+01 -.767E+02 0.338E+03   0.514E+00 -.353E+00 0.368E+00   0.788E-04 0.433E-02 0.619E-02
   0.716E+01 0.851E+01 0.219E+02   -.723E+01 -.840E+01 -.215E+02   0.855E-01 -.127E+00 -.367E+00   0.624E-02 0.335E-02 0.147E-01
   0.523E+02 0.456E+02 0.338E+03   -.532E+02 -.451E+02 -.338E+03   0.142E+01 0.826E-01 0.464E+00   -.182E-02 0.610E-03 -.265E-02
   0.110E+03 0.107E+03 -.356E+03   -.109E+03 -.108E+03 0.356E+03   -.265E+00 0.525E+00 -.597E+00   0.697E-02 0.113E-01 0.103E-02
   -.365E+02 0.451E+02 0.226E+02   0.369E+02 -.458E+02 -.226E+02   -.571E+00 0.778E+00 -.349E+00   0.266E-03 0.964E-02 0.168E-01
   0.537E+02 -.472E+02 0.344E+03   -.546E+02 0.467E+02 -.344E+03   0.141E+01 -.702E-01 0.125E+00   0.568E-02 -.305E-02 -.576E-02
   0.119E+03 -.119E+03 -.359E+03   -.118E+03 0.119E+03 0.359E+03   -.899E+00 0.194E+00 -.446E+00   0.189E-03 -.629E-02 0.300E-02
   -.306E+02 -.465E+02 0.348E+02   0.310E+02 0.471E+02 -.349E+02   -.503E+00 -.600E+00 0.550E-01   0.426E-02 -.892E-03 -.368E-03
   -.545E+02 -.599E+02 -.757E+02   0.544E+02 0.592E+02 0.756E+02   0.133E+00 0.692E+00 0.289E-01   -.568E-02 -.495E-02 -.213E-02
   -.241E+02 -.500E+02 0.299E+03   0.249E+02 0.508E+02 -.299E+03   -.131E+01 -.129E+01 -.107E+01   -.443E-02 0.205E-02 -.157E-02
   -.836E+02 -.739E+02 -.341E+03   0.827E+02 0.734E+02 0.340E+03   0.125E+01 0.624E+00 0.517E-01   0.352E-02 -.108E-01 -.321E-02
   -.470E+02 0.432E+02 -.825E+02   0.470E+02 -.427E+02 0.825E+02   -.904E-02 -.458E+00 0.988E-01   -.162E-02 0.434E-02 0.711E-02
   -.240E+02 0.562E+02 0.295E+03   0.247E+02 -.570E+02 -.295E+03   -.133E+01 0.127E+01 -.101E+01   0.101E-02 0.554E-02 0.201E-03
   -.717E+02 0.103E+03 -.335E+03   0.711E+02 -.102E+03 0.334E+03   0.736E+00 -.182E+01 0.328E+00   -.107E-01 0.593E-02 -.484E-02
 -----------------------------------------------------------------------------------------------
   -.475E+01 -.889E+00 -.572E+01   -.185E-12 0.284E-13 0.512E-12   0.474E+01 0.880E+00 0.564E+01   0.108E-01 0.673E-02 0.811E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.259787      0.574480      0.602765
      1.64294      4.21393      4.51900         0.180522     -0.061081     -0.050436
      5.59333      3.25481      2.34704        -0.100793     -0.158859     -0.242965
      5.59290     10.85131      0.43811        -0.322039     -0.594444      0.798400
      5.23721     10.97492      4.53823         0.345525      0.271765     -0.167716
      1.87514     12.08253      2.37136        -0.146554      0.071976     -0.314753
      0.94817      0.63679      0.43811        -0.026644     -0.475579      0.735091
      0.51279      0.65695      4.36303        -0.022492     -0.130736     -0.058949
      6.38526      7.18526      2.25764        -0.157947     -0.085063      0.035309
      4.66562     14.69641      0.43811        -0.093914      0.332586      0.853301
      4.23010     14.71742      4.39039        -0.123684     -0.157878      0.011830
      2.61838      8.12334      2.32127         0.139718      0.141629     -0.099231
      1.06958      7.21918      0.43811         0.328590     -0.399918     -0.243439
      0.82250      6.77956      4.19903         0.112629     -0.173112      0.009126
      6.11920      0.47679      2.32146        -0.045600     -0.079141      0.194525
      4.78703      8.11402      0.43811         0.147801      0.430991     -0.146388
      4.59025      8.36819      4.20527         0.002242      0.370519      0.075301
      2.40058     14.88305      2.36351         0.016406     -0.013024      0.040964
      2.71433     10.43072      0.43811         0.471896      0.568441      0.406858
      2.88785     12.27790      5.12691         0.195681      0.103134     -0.317213
      4.72316     12.57039      2.38711        -0.105359      0.117547     -0.291963
      6.43178      4.90248      0.43811         0.448456     -0.525654      0.263524
      6.67878      2.98603      5.09125        -0.139026      0.099268     -0.238465
      0.99363      2.73622      2.31504        -0.056795     -0.057300     -0.054198
      3.54892      5.25124      2.58589         0.043085     -0.003380      0.012286
      3.75909      2.19525      0.43811        -0.595032     -0.546850     -0.811160
      2.73169      1.63331      5.53022         0.317850      0.078478     -0.257462
      7.29466     10.02245      2.60029        -0.042846      0.092151      0.048157
      0.04164     13.13795      0.43811        -0.618869      0.526881     -0.764316
     -0.92056     13.82135      5.42654         0.106981     -0.317826     -0.028785
 -----------------------------------------------------------------------------------
    total drift:                               -0.001027     -0.002535      0.003239


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.80367911 eV

  energy  without entropy=     -190.26252719  energy(sigma->0) =     -190.62329514
 
 d Force = 0.2069259E+00[ 0.141E+00, 0.273E+00]  d Energy = 0.2069743E+00-0.485E-04
 d Force =-0.3805839E+02[-0.392E+02,-0.369E+02]  d Ewald  =-0.3804929E+02-0.910E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0253: real time      0.0253


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -9.67339      0.20257      3.70176
      0.20257    -16.93149      0.34436
      3.70176      0.34436     -7.71555
  FORCES: max atom, RMS     0.470502    0.224745
  FORCE total and by dimension    1.230979    0.370519
  Stress total and by dimension   21.621860   16.931492


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0076
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1947: real time      0.1948
     LOOP+:  cpu time     85.4902: real time     85.7014


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0214
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.0551: real time      2.0866
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.1255: real time      2.1576

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.1644246E+01  (-0.2226643E+02)
 number of electron     252.0000001 magnetization 
 augmentation part      -28.3378857 magnetization 

 Broyden mixing:
  rms(total) = 0.15997E+01    rms(broyden)= 0.15996E+01
  rms(prec ) = 0.16142E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11458.14204629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25217598
  PAW double counting   =     19473.84644383   -19143.05465920
  entropy T*S    EENTRO =        -0.51933658
  eigenvalues    EBANDS =     -2267.84936450
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.15943110 eV

  energy without entropy =     -188.64009453  energy(sigma->0) =     -188.98631891


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0212
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8504: real time      2.8513
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9213: real time      2.9233

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.5905824E+01  (-0.3500006E+01)
 number of electron     251.9999993 magnetization 
 augmentation part      -26.1198660 magnetization 

 Broyden mixing:
  rms(total) = 0.47791E+01    rms(broyden)= 0.47787E+01
  rms(prec ) = 0.66084E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1301
  0.1301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11456.42022288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.22588547
  PAW double counting   =     19718.81955556   -19387.84706540
  entropy T*S    EENTRO =        -0.05605375
  eigenvalues    EBANDS =     -2276.09471010
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.06525546 eV

  energy without entropy =     -195.00920171  energy(sigma->0) =     -195.04657088


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0907: real time      3.0911
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1612: real time      3.1619

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.6333719E+00  (-0.1523499E+02)
 number of electron     252.0000000 magnetization 
 augmentation part      -26.8858653 magnetization 

 Broyden mixing:
  rms(total) = 0.40393E+01    rms(broyden)= 0.40388E+01
  rms(prec ) = 0.54328E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1459
  0.2390  0.0528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11459.38888172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.28459212
  PAW double counting   =     19721.57029049   -19391.06604947
  entropy T*S    EENTRO =        -0.00042890
  eigenvalues    EBANDS =     -2273.40550554
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.69862736 eV

  energy without entropy =     -195.69819846  energy(sigma->0) =     -195.69848439


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0213
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9441: real time      2.9446
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0164: real time      3.0172

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.1146020E+01  (-0.1371250E+02)
 number of electron     252.0000009 magnetization 
 augmentation part      -26.4327136 magnetization 

 Broyden mixing:
  rms(total) = 0.53276E+01    rms(broyden)= 0.53273E+01
  rms(prec ) = 0.71290E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1417
  0.3197  0.0526  0.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11463.61270119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.32442577
  PAW double counting   =     19723.33923497   -19393.03254420
  entropy T*S    EENTRO =         0.03095859
  eigenvalues    EBANDS =     -2270.20137687
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.84464727 eV

  energy without entropy =     -196.87560586  energy(sigma->0) =     -196.85496680


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8506: real time      2.8507
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9209: real time      2.9213

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.2148300E+01  (-0.1569497E+02)
 number of electron     252.0000005 magnetization 
 augmentation part      -26.0357931 magnetization 

 Broyden mixing:
  rms(total) = 0.35921E+01    rms(broyden)= 0.35918E+01
  rms(prec ) = 0.49945E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1682
  0.4861  0.0686  0.0686  0.0495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11463.94402030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.36886137
  PAW double counting   =     19725.47564884   -19395.48652734
  entropy T*S    EENTRO =        -0.40266242
  eigenvalues    EBANDS =     -2271.31160288
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -198.99294708 eV

  energy without entropy =     -198.59028467  energy(sigma->0) =     -198.85872628


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7750: real time      2.7754
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8456: real time      2.8471

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.5727654E+01  (-0.1388221E+02)
 number of electron     252.0000006 magnetization 
 augmentation part      -25.5614333 magnetization 

 Broyden mixing:
  rms(total) = 0.45714E+01    rms(broyden)= 0.45710E+01
  rms(prec ) = 0.61172E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1827
  0.6442  0.0874  0.0874  0.0472  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11468.30171198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.47443920
  PAW double counting   =     19729.96701895   -19400.67878479
  entropy T*S    EENTRO =        -0.27898431
  eigenvalues    EBANDS =     -2272.20993332
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -204.72060060 eV

  energy without entropy =     -204.44161629  energy(sigma->0) =     -204.62760583


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0201
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8872: real time      2.8874
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0599: real time      0.0599
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9730: real time      2.9735

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.5295754E+00  (-0.8882699E+01)
 number of electron     252.0000018 magnetization 
 augmentation part      -26.1385084 magnetization 

 Broyden mixing:
  rms(total) = 0.51066E+01    rms(broyden)= 0.51064E+01
  rms(prec ) = 0.68977E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1757
  0.7224  0.0892  0.0892  0.0530  0.0503  0.0503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11477.38764786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.60013915
  PAW double counting   =     19736.65224851   -19408.39544151
  entropy T*S    EENTRO =        -0.27375316
  eigenvalues    EBANDS =     -2261.69392602
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -204.19102524 eV

  energy without entropy =     -203.91727208  energy(sigma->0) =     -204.09977418


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8798: real time      2.8832
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9497: real time      2.9534

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.4265523E+01  (-0.3718362E+01)
 number of electron     251.9999997 magnetization 
 augmentation part      -26.8631592 magnetization 

 Broyden mixing:
  rms(total) = 0.59374E+01    rms(broyden)= 0.59372E+01
  rms(prec ) = 0.78433E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1579
  0.7388  0.0904  0.0904  0.0541  0.0541  0.0420  0.0354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11481.77742048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.66730212
  PAW double counting   =     19739.96876868   -19412.15135691
  entropy T*S    EENTRO =        -0.25682621
  eigenvalues    EBANDS =     -2252.68332526
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -199.92550239 eV

  energy without entropy =     -199.66867618  energy(sigma->0) =     -199.83989365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8534: real time      2.8677
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9248: real time      2.9394

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.2947948E+01  (-0.2462357E+01)
 number of electron     252.0000008 magnetization 
 augmentation part      -27.2956791 magnetization 

 Broyden mixing:
  rms(total) = 0.51621E+01    rms(broyden)= 0.51619E+01
  rms(prec ) = 0.70249E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1482
  0.7704  0.0870  0.0870  0.0631  0.0631  0.0430  0.0430  0.0292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11484.27737848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.68488112
  PAW double counting   =     19740.69579711   -19412.95676394
  entropy T*S    EENTRO =        -0.37388658
  eigenvalues    EBANDS =     -2247.05755888
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -196.97755400 eV

  energy without entropy =     -196.60366743  energy(sigma->0) =     -196.85292514


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7943: real time      2.7947
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8646: real time      2.8653

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.2805405E+01  (-0.2472572E+01)
 number of electron     252.0000007 magnetization 
 augmentation part      -29.1953094 magnetization 

 Broyden mixing:
  rms(total) = 0.18940E+01    rms(broyden)= 0.18934E+01
  rms(prec ) = 0.25705E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1520
  0.7837  0.1290  0.1290  0.0779  0.0545  0.0545  0.0666  0.0471  0.0252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11483.47034409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.70515187
  PAW double counting   =     19740.43709618   -19412.87053861
  entropy T*S    EENTRO =        -0.21368432
  eigenvalues    EBANDS =     -2245.06718524
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.17214856 eV

  energy without entropy =     -193.95846425  energy(sigma->0) =     -194.10092046


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6860: real time      2.7049
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.7562: real time      2.7753

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.4494794E+00  (-0.1619842E+01)
 number of electron     252.0000000 magnetization 
 augmentation part      -28.7593281 magnetization 

 Broyden mixing:
  rms(total) = 0.30928E+01    rms(broyden)= 0.30927E+01
  rms(prec ) = 0.41464E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1532
  0.7744  0.1836  0.1836  0.0631  0.0631  0.0763  0.0609  0.0609  0.0398  0.0265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11480.54420741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.62860540
  PAW double counting   =     19728.78801872   -19400.71499737
  entropy T*S    EENTRO =        -0.17802264
  eigenvalues    EBANDS =     -2248.00942148
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.72266912 eV

  energy without entropy =     -193.54464648  energy(sigma->0) =     -193.66332824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9215: real time      2.9219
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9931: real time      2.9939

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.2994544E+00  (-0.1098708E+01)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.2709420 magnetization 

 Broyden mixing:
  rms(total) = 0.31861E+01    rms(broyden)= 0.31858E+01
  rms(prec ) = 0.41773E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1459
  0.7510  0.2096  0.2096  0.0703  0.0703  0.0733  0.0557  0.0557  0.0453  0.0381
  0.0265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11473.99796958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.58056847
  PAW double counting   =     19719.29141404   -19390.77660010
  entropy T*S    EENTRO =        -0.06664781
  eigenvalues    EBANDS =     -2254.76133544
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.42321477 eV

  energy without entropy =     -193.35656696  energy(sigma->0) =     -193.40099883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0211
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9382: real time      2.9497
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0107: real time      3.0224

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.2850659E+00  (-0.9521001E+00)
 number of electron     252.0000006 magnetization 
 augmentation part      -27.8844312 magnetization 

 Broyden mixing:
  rms(total) = 0.45985E+01    rms(broyden)= 0.45983E+01
  rms(prec ) = 0.61675E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1365
  0.7508  0.2155  0.2155  0.0753  0.0753  0.0550  0.0550  0.0619  0.0554  0.0390
  0.0264  0.0132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11470.57674231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.54796661
  PAW double counting   =     19712.82265990   -19384.13941211
  entropy T*S    EENTRO =         0.01297312
  eigenvalues    EBANDS =     -2258.11294977
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.13814892 eV

  energy without entropy =     -193.15112204  energy(sigma->0) =     -193.14247329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8566: real time      2.9083
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9264: real time      2.9784

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.7832321E+00  (-0.6157731E+00)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.6626008 magnetization 

 Broyden mixing:
  rms(total) = 0.21085E+01    rms(broyden)= 0.21083E+01
  rms(prec ) = 0.28983E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1413
  0.7473  0.2513  0.2513  0.1004  0.1004  0.0661  0.0661  0.0594  0.0594  0.0545
  0.0388  0.0266  0.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11470.24368283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.55058696
  PAW double counting   =     19712.53821547   -19383.87664686
  entropy T*S    EENTRO =        -0.19135972
  eigenvalues    EBANDS =     -2257.43938549
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.35491682 eV

  energy without entropy =     -192.16355710  energy(sigma->0) =     -192.29113025


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0624: real time      3.0650
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1334: real time      3.1362

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.2415270E+00  (-0.4036105E+00)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.7232499 magnetization 

 Broyden mixing:
  rms(total) = 0.17642E+01    rms(broyden)= 0.17640E+01
  rms(prec ) = 0.23986E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1718
  0.7153  0.4745  0.4745  0.1278  0.1278  0.0799  0.0799  0.0583  0.0583  0.0720
  0.0555  0.0389  0.0266  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11469.21256302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.52460738
  PAW double counting   =     19710.93448578   -19382.17729187
  entropy T*S    EENTRO =        -0.25065161
  eigenvalues    EBANDS =     -2258.23933214
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.11338983 eV

  energy without entropy =     -191.86273822  energy(sigma->0) =     -192.02983929


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7414: real time      2.7418
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8113: real time      2.8120

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.4217652E+00  (-0.6499180E+00)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.6325774 magnetization 

 Broyden mixing:
  rms(total) = 0.12455E+01    rms(broyden)= 0.12453E+01
  rms(prec ) = 0.16901E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1961
  0.6593  0.6593  0.6447  0.1745  0.1501  0.1501  0.0841  0.0841  0.0818  0.0584
  0.0584  0.0557  0.0389  0.0266  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11466.43492906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.46762275
  PAW double counting   =     19702.69037723   -19373.48748471
  entropy T*S    EENTRO =        -0.30577147
  eigenvalues    EBANDS =     -2260.92879503
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.69162464 eV

  energy without entropy =     -191.38585317  energy(sigma->0) =     -191.58970082


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8367: real time      2.8369
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9087: real time      2.9092

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.2663731E+00  (-0.2786443E+00)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.3003883 magnetization 

 Broyden mixing:
  rms(total) = 0.18233E+01    rms(broyden)= 0.18232E+01
  rms(prec ) = 0.24210E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1989
  0.7059  0.7059  0.4042  0.4042  0.1781  0.1438  0.1438  0.0824  0.0824  0.0783
  0.0583  0.0583  0.0557  0.0389  0.0266  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11464.63586610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.43051913
  PAW double counting   =     19691.88505452   -19362.15999580
  entropy T*S    EENTRO =        -0.33263533
  eigenvalues    EBANDS =     -2262.91968362
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.42525154 eV

  energy without entropy =     -191.09261622  energy(sigma->0) =     -191.31437310


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8277: real time      2.8283
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8989: real time      2.8998

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.4158499E-01  (-0.2702567E+00)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3809560 magnetization 

 Broyden mixing:
  rms(total) = 0.19907E+01    rms(broyden)= 0.19906E+01
  rms(prec ) = 0.26411E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2215
  0.8061  0.8061  0.4868  0.4868  0.1885  0.1885  0.1520  0.1520  0.0831  0.0831
  0.0798  0.0583  0.0583  0.0557  0.0389  0.0266  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11464.43364329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.43452428
  PAW double counting   =     19689.02660282   -19359.30399149
  entropy T*S    EENTRO =        -0.26361490
  eigenvalues    EBANDS =     -2263.15089962
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.38366655 eV

  energy without entropy =     -191.12005165  energy(sigma->0) =     -191.29579492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0045: real time      3.0046
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0737: real time      3.0742

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.1970782E+00  (-0.2081674E+00)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.6273432 magnetization 

 Broyden mixing:
  rms(total) = 0.16599E+01    rms(broyden)= 0.16598E+01
  rms(prec ) = 0.22519E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2475
  0.9335  0.9335  0.5168  0.5168  0.3401  0.2420  0.1716  0.1504  0.1504  0.0830
  0.0830  0.0796  0.0583  0.0583  0.0557  0.0389  0.0266  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.44201453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.45926679
  PAW double counting   =     19685.57258793   -19356.01771494
  entropy T*S    EENTRO =        -0.23815691
  eigenvalues    EBANDS =     -2261.82791233
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18658835 eV

  energy without entropy =     -190.94843144  energy(sigma->0) =     -191.10720272


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8518: real time      2.8523
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9223: real time      2.9230

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.2889779E+00  (-0.2799083E+00)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.5915682 magnetization 

 Broyden mixing:
  rms(total) = 0.87695E+00    rms(broyden)= 0.87670E+00
  rms(prec ) = 0.11506E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2550
  1.0223  1.0223  0.5053  0.5053  0.4436  0.2037  0.2037  0.1476  0.1476  0.1450
  0.0830  0.0830  0.0796  0.0583  0.0583  0.0557  0.0389  0.0266  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.52122481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.45776239
  PAW double counting   =     19682.21982545   -19352.58142749
  entropy T*S    EENTRO =        -0.34364530
  eigenvalues    EBANDS =     -2261.43625629
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.89761041 eV

  energy without entropy =     -190.55396510  energy(sigma->0) =     -190.78306197


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6790: real time      2.6791
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7500: real time      2.7504

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3060649E-01  (-0.1077349E+00)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.6009024 magnetization 

 Broyden mixing:
  rms(total) = 0.87729E+00    rms(broyden)= 0.87721E+00
  rms(prec ) = 0.11347E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2573
  1.0761  1.0761  0.4923  0.4923  0.4942  0.2494  0.2494  0.1480  0.1480  0.1558
  0.0830  0.0830  0.0796  0.0583  0.0583  0.0557  0.0389  0.0266  0.0656  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.29434304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.44604058
  PAW double counting   =     19678.96685889   -19349.22154261
  entropy T*S    EENTRO =        -0.37224729
  eigenvalues    EBANDS =     -2261.76033909
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.92821690 eV

  energy without entropy =     -190.55596961  energy(sigma->0) =     -190.80413447


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0775: real time      3.0794
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1488: real time      3.1510

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.5475156E-01  (-0.5231367E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.6451783 magnetization 

 Broyden mixing:
  rms(total) = 0.73026E+00    rms(broyden)= 0.73022E+00
  rms(prec ) = 0.96541E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3058
  1.4192  1.4192  0.4954  0.4954  0.3989  0.3989  0.3841  0.3841  0.1623  0.1489
  0.1489  0.0830  0.0830  0.0796  0.0583  0.0583  0.0557  0.0389  0.0266  0.0675
  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.05270739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.43435307
  PAW double counting   =     19676.51075460   -19346.66546411
  entropy T*S    EENTRO =        -0.40377164
  eigenvalues    EBANDS =     -2262.00398552
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.87346534 eV

  energy without entropy =     -190.46969370  energy(sigma->0) =     -190.73887479


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.6809: real time      2.6810
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7513: real time      2.7517

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.2450456E-01  (-0.5175467E-01)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.2452198 magnetization 

 Broyden mixing:
  rms(total) = 0.92234E+00    rms(broyden)= 0.92224E+00
  rms(prec ) = 0.12318E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3308
  1.4785  1.4785  0.7244  0.7244  0.4869  0.4869  0.3080  0.3080  0.2532  0.1635
  0.1490  0.1490  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557  0.0389  0.0266
  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11463.22464416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.39416047
  PAW double counting   =     19663.65042814   -19333.36700341
  entropy T*S    EENTRO =        -0.45644350
  eigenvalues    EBANDS =     -2264.20182308
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.89796990 eV

  energy without entropy =     -190.44152639  energy(sigma->0) =     -190.74582206


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9528: real time      2.9532
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0236: real time      3.0242

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1071590E+00  (-0.6307844E-01)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3311461 magnetization 

 Broyden mixing:
  rms(total) = 0.47267E+00    rms(broyden)= 0.47254E+00
  rms(prec ) = 0.61548E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3646
  1.6608  1.6608  0.8387  0.8387  0.4910  0.4910  0.5218  0.3060  0.3060  0.2421
  0.1640  0.1490  0.1490  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557  0.0389
  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11463.57280062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.39979637
  PAW double counting   =     19655.49031120   -19325.15435482
  entropy T*S    EENTRO =        -0.49811057
  eigenvalues    EBANDS =     -2263.76300808
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.79081086 eV

  energy without entropy =     -190.29270029  energy(sigma->0) =     -190.62477400


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8250: real time      2.8251
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8967: real time      2.8971

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1569945E-02  (-0.3494357E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.2859704 magnetization 

 Broyden mixing:
  rms(total) = 0.56420E+00    rms(broyden)= 0.56414E+00
  rms(prec ) = 0.75242E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3961
  1.8567  1.8567  0.9454  0.9454  0.4992  0.4992  0.5134  0.5134  0.3073  0.3073
  0.2347  0.1642  0.1490  0.1490  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557
  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11463.99953357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.39456281
  PAW double counting   =     19645.62639539   -19315.14533492
  entropy T*S    EENTRO =        -0.51284451
  eigenvalues    EBANDS =     -2263.46298165
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.79238080 eV

  energy without entropy =     -190.27953630  energy(sigma->0) =     -190.62143263


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0214
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9982: real time      2.9987
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0695: real time      3.0713

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.2555411E-01  (-0.4617070E-01)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3400246 magnetization 

 Broyden mixing:
  rms(total) = 0.58545E+00    rms(broyden)= 0.58535E+00
  rms(prec ) = 0.78408E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4256
  2.0825  2.0825  1.0476  1.0476  0.4973  0.4973  0.5351  0.5351  0.4379  0.3070
  0.3070  0.2338  0.1642  0.1490  0.1490  0.0830  0.0830  0.0583  0.0583  0.0796
  0.0557  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11464.84314767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40880909
  PAW double counting   =     19637.81876972   -19307.36894603
  entropy T*S    EENTRO =        -0.49492059
  eigenvalues    EBANDS =     -2262.64585508
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.81793491 eV

  energy without entropy =     -190.32301432  energy(sigma->0) =     -190.65296138


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9952: real time      2.9954
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0670: real time      3.0679

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.4886749E-01  (-0.2759318E-01)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3256255 magnetization 

 Broyden mixing:
  rms(total) = 0.29387E+00    rms(broyden)= 0.29373E+00
  rms(prec ) = 0.38143E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4566
  2.2270  2.2270  1.1809  1.1809  0.6685  0.6685  0.4973  0.4973  0.5039  0.3440
  0.3071  0.3071  0.2330  0.1490  0.1490  0.1643  0.0830  0.0830  0.0583  0.0583
  0.0796  0.0557  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11464.39630448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.39596473
  PAW double counting   =     19629.56673398   -19298.95321261
  entropy T*S    EENTRO =        -0.52620039
  eigenvalues    EBANDS =     -2263.16340431
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76906742 eV

  energy without entropy =     -190.24286703  energy(sigma->0) =     -190.59366729


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7886: real time      2.7890
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8589: real time      2.8596

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.1365756E-01  (-0.2571097E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.2733844 magnetization 

 Broyden mixing:
  rms(total) = 0.35392E+00    rms(broyden)= 0.35386E+00
  rms(prec ) = 0.47923E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4606
  2.2707  2.2707  1.2043  1.2043  0.7075  0.7075  0.4959  0.4959  0.4459  0.3779
  0.3779  0.3071  0.3071  0.2342  0.1490  0.1490  0.1642  0.0830  0.0830  0.0583
  0.0583  0.0796  0.0557  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11464.31979106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.39872611
  PAW double counting   =     19617.39444631   -19286.65562669
  entropy T*S    EENTRO =        -0.53488390
  eigenvalues    EBANDS =     -2263.37295140
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.78272498 eV

  energy without entropy =     -190.24784108  energy(sigma->0) =     -190.60443035


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9919: real time      2.9949
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0625: real time      3.0658

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.9269111E-02  (-0.8758770E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.2971332 magnetization 

 Broyden mixing:
  rms(total) = 0.22458E+00    rms(broyden)= 0.22457E+00
  rms(prec ) = 0.30363E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4864
  2.3546  2.3546  1.2609  1.2609  0.8052  0.8052  0.4949  0.4949  0.5468  0.5468
  0.4090  0.4090  0.3068  0.3068  0.2337  0.1642  0.1490  0.1490  0.0830  0.0830
  0.0583  0.0583  0.0796  0.0557  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11464.60440763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40385343
  PAW double counting   =     19614.28622569   -19283.55401023
  entropy T*S    EENTRO =        -0.54236182
  eigenvalues    EBANDS =     -2263.07011096
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.77345587 eV

  energy without entropy =     -190.23109405  energy(sigma->0) =     -190.59266859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1082: real time      3.1240
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1789: real time      3.1949

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.1593021E-02  (-0.3600541E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.3186040 magnetization 

 Broyden mixing:
  rms(total) = 0.23619E+00    rms(broyden)= 0.23618E+00
  rms(prec ) = 0.31550E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5354
  2.6674  2.6674  1.4339  1.4339  0.9082  0.9082  0.6348  0.6348  0.4953  0.4953
  0.5725  0.3987  0.3987  0.3069  0.3069  0.2338  0.1642  0.1490  0.1490  0.0830
  0.0830  0.0583  0.0583  0.0796  0.0557  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11464.76664366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40654318
  PAW double counting   =     19610.94663314   -19280.18085296
  entropy T*S    EENTRO =        -0.54220438
  eigenvalues    EBANDS =     -2262.94587986
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.77504889 eV

  energy without entropy =     -190.23284451  energy(sigma->0) =     -190.59431410


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1150: real time      3.1243
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1871: real time      3.1967

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.2247658E-02  (-0.3056359E-02)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.2891035 magnetization 

 Broyden mixing:
  rms(total) = 0.25262E+00    rms(broyden)= 0.25260E+00
  rms(prec ) = 0.35547E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5682
  2.9451  2.9451  1.3605  1.3605  1.0326  1.0326  0.8126  0.8126  0.4954  0.4954
  0.5438  0.5438  0.3952  0.3952  0.3069  0.3069  0.2338  0.1642  0.1490  0.1490
  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11464.89212398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40419019
  PAW double counting   =     19605.28664962   -19274.43029363
  entropy T*S    EENTRO =        -0.55442723
  eigenvalues    EBANDS =     -2262.89864717
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.77729655 eV

  energy without entropy =     -190.22286932  energy(sigma->0) =     -190.59248747


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9170: real time      2.9240
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9891: real time      2.9964

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1297274E-02  (-0.9488465E-02)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3410065 magnetization 

 Broyden mixing:
  rms(total) = 0.25522E+00    rms(broyden)= 0.25519E+00
  rms(prec ) = 0.34311E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5779
  3.7809  1.8206  1.8206  1.5792  1.0796  1.0796  0.7912  0.7912  0.4954  0.4954
  0.5558  0.5558  0.4088  0.4088  0.3768  0.3069  0.3069  0.2338  0.1490  0.1490
  0.1642  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557  0.0389  0.0266  0.0675
  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.10407078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40746450
  PAW double counting   =     19601.20187027   -19270.32657282
  entropy T*S    EENTRO =        -0.54034227
  eigenvalues    EBANDS =     -2262.72170382
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.77599927 eV

  energy without entropy =     -190.23565701  energy(sigma->0) =     -190.59588518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6828: real time      2.6881
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0020: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time      2.7534: real time      2.7791

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.5905678E-02  (-0.2228940E-02)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3448203 magnetization 

 Broyden mixing:
  rms(total) = 0.14814E+00    rms(broyden)= 0.14813E+00
  rms(prec ) = 0.19978E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6094
  4.3187  2.1348  2.1348  1.2132  1.1161  1.1161  0.8206  0.8206  0.4954  0.4954
  0.5961  0.5961  0.4620  0.4620  0.4434  0.3983  0.3069  0.3069  0.2338  0.1490
  0.1490  0.1642  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557  0.0389  0.0266
  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.09180171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40662549
  PAW double counting   =     19599.77267831   -19268.86581995
  entropy T*S    EENTRO =        -0.54350875
  eigenvalues    EBANDS =     -2262.75562264
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.77009360 eV

  energy without entropy =     -190.22658484  energy(sigma->0) =     -190.58892401


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0211
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8499: real time      2.8536
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9215: real time      2.9257

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.9471042E-03  (-0.8370515E-03)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3498103 magnetization 

 Broyden mixing:
  rms(total) = 0.12322E+00    rms(broyden)= 0.12321E+00
  rms(prec ) = 0.17026E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6311
  4.6667  2.2611  2.2611  1.1586  1.1586  1.0879  0.8601  0.8601  0.6921  0.6921
  0.4954  0.4954  0.5111  0.5111  0.4274  0.4274  0.3844  0.3069  0.3069  0.2338
  0.1490  0.1490  0.1642  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557  0.0389
  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.13942548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40868987
  PAW double counting   =     19598.86801398   -19267.95675072
  entropy T*S    EENTRO =        -0.54363650
  eigenvalues    EBANDS =     -2262.71339329
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76914649 eV

  energy without entropy =     -190.22551000  energy(sigma->0) =     -190.58793433


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.5060: real time      2.5092
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.5767: real time      2.5803

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.1051542E-02  (-0.4146154E-03)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3667186 magnetization 

 Broyden mixing:
  rms(total) = 0.84509E-01    rms(broyden)= 0.84505E-01
  rms(prec ) = 0.11410E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6419
  4.6478  2.3613  2.3613  1.2055  1.2055  1.0990  0.8993  0.8993  0.7644  0.7644
  0.4954  0.4954  0.5428  0.5428  0.4343  0.4343  0.3985  0.3985  0.3069  0.3069
  0.2338  0.1490  0.1490  0.1642  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557
  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.23332512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.41001412
  PAW double counting   =     19598.29067976   -19267.37882222
  entropy T*S    EENTRO =        -0.53812781
  eigenvalues    EBANDS =     -2262.62586932
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76809495 eV

  energy without entropy =     -190.22996714  energy(sigma->0) =     -190.58871901


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.1563: real time      2.1565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2279: real time      2.2284

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) : 0.1858403E-03  (-0.2086639E-03)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3731594 magnetization 

 Broyden mixing:
  rms(total) = 0.73099E-01    rms(broyden)= 0.73098E-01
  rms(prec ) = 0.97882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6517
  4.6178  2.4803  2.4803  1.2467  1.2467  1.1297  0.9561  0.9561  0.7967  0.7967
  0.4954  0.4954  0.5616  0.5616  0.4671  0.4671  0.4077  0.4077  0.3069  0.3069
  0.3613  0.2338  0.1490  0.1490  0.1642  0.0830  0.0830  0.0583  0.0583  0.0796
  0.0557  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.27446668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.41039342
  PAW double counting   =     19598.56792594   -19267.66085746
  entropy T*S    EENTRO =        -0.53705610
  eigenvalues    EBANDS =     -2262.58120387
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76790911 eV

  energy without entropy =     -190.23085301  energy(sigma->0) =     -190.58889041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0197
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7262: real time      1.7265
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7968: real time      1.7973

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.4817757E-04  (-0.1270130E-03)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3733256 magnetization 

 Broyden mixing:
  rms(total) = 0.65001E-01    rms(broyden)= 0.65000E-01
  rms(prec ) = 0.86258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6668
  4.5665  2.6253  2.6253  1.3196  1.3196  1.1760  1.0144  1.0144  0.8012  0.8012
  0.6241  0.6241  0.4954  0.4954  0.5194  0.5194  0.4272  0.4272  0.3069  0.3069
  0.3837  0.3493  0.2338  0.1490  0.1490  0.1642  0.0830  0.0830  0.0583  0.0583
  0.0796  0.0557  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.27148896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40995576
  PAW double counting   =     19598.72905335   -19267.82002478
  entropy T*S    EENTRO =        -0.53708639
  eigenvalues    EBANDS =     -2262.58562557
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76786093 eV

  energy without entropy =     -190.23077454  energy(sigma->0) =     -190.58883214


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8266: real time      1.8268
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8994: real time      1.8999

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1660765E-03  (-0.9733622E-04)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3746217 magnetization 

 Broyden mixing:
  rms(total) = 0.51162E-01    rms(broyden)= 0.51161E-01
  rms(prec ) = 0.67106E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7005
  4.4500  2.9881  2.9881  1.4599  1.4599  1.2002  1.0907  1.0907  0.8458  0.8458
  0.7391  0.7391  0.4954  0.4954  0.5526  0.5526  0.4478  0.4478  0.4398  0.3953
  0.3069  0.3069  0.3194  0.2338  0.1490  0.1490  0.1642  0.0830  0.0830  0.0583
  0.0583  0.0796  0.0557  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.26048860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40962855
  PAW double counting   =     19598.91852715   -19268.00827822
  entropy T*S    EENTRO =        -0.53652190
  eigenvalues    EBANDS =     -2262.59791747
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76769485 eV

  energy without entropy =     -190.23117295  energy(sigma->0) =     -190.58885422


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9379: real time      1.9380
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0089: real time      2.0094

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.8892817E-04  (-0.8647250E-04)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3799199 magnetization 

 Broyden mixing:
  rms(total) = 0.40040E-01    rms(broyden)= 0.40038E-01
  rms(prec ) = 0.52459E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7354
  4.8090  3.3540  3.3540  1.5954  1.5954  1.1387  1.1387  1.0252  0.8744  0.8744
  0.7846  0.7846  0.4954  0.4954  0.5800  0.5800  0.4828  0.4828  0.4584  0.4584
  0.3911  0.3069  0.3069  0.3156  0.2338  0.1490  0.1490  0.1642  0.0830  0.0830
  0.0583  0.0583  0.0796  0.0557  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.27200898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.41011166
  PAW double counting   =     19599.23036613   -19268.32462692
  entropy T*S    EENTRO =        -0.53540488
  eigenvalues    EBANDS =     -2262.58339859
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76760593 eV

  energy without entropy =     -190.23220105  energy(sigma->0) =     -190.58913763


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8894: real time      1.8898
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9607: real time      1.9614

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.4901769E-04  (-0.6248248E-04)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3853681 magnetization 

 Broyden mixing:
  rms(total) = 0.35900E-01    rms(broyden)= 0.35899E-01
  rms(prec ) = 0.46799E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7590
  4.7838  3.6445  3.6445  1.7423  1.7423  1.1612  1.1612  1.0481  0.8909  0.8909
  0.8081  0.8081  0.4954  0.4954  0.6347  0.6347  0.5493  0.5493  0.4480  0.4480
  0.4393  0.3940  0.3069  0.3069  0.3121  0.2338  0.1490  0.1490  0.1642  0.0830
  0.0830  0.0583  0.0583  0.0796  0.0557  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.31709958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.41079794
  PAW double counting   =     19599.15645123   -19268.25239622
  entropy T*S    EENTRO =        -0.53431499
  eigenvalues    EBANDS =     -2262.53835093
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76755691 eV

  energy without entropy =     -190.23324191  energy(sigma->0) =     -190.58945191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6257: real time      1.6259
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6977: real time      1.6981

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.5656554E-04  (-0.5715959E-04)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3864583 magnetization 

 Broyden mixing:
  rms(total) = 0.23352E-01    rms(broyden)= 0.23350E-01
  rms(prec ) = 0.30862E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  4.8286  3.7320  3.7320  1.8063  1.8063  1.1715  1.1715  1.0321  0.9062  0.9062
  0.8111  0.8111  0.6960  0.6960  0.4954  0.4954  0.5529  0.5529  0.4510  0.4510
  0.4363  0.4363  0.3918  0.3069  0.3069  0.3112  0.2338  0.1490  0.1490  0.1642
  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.33568292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.41075599
  PAW double counting   =     19599.40915657   -19268.50664509
  entropy T*S    EENTRO =        -0.53491078
  eigenvalues    EBANDS =     -2262.51752975
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76750034 eV

  energy without entropy =     -190.23258956  energy(sigma->0) =     -190.58919675


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6274: real time      1.6275
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6978: real time      1.6982

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.6028571E-05  (-0.3448645E-04)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3880125 magnetization 

 Broyden mixing:
  rms(total) = 0.18294E-01    rms(broyden)= 0.18294E-01
  rms(prec ) = 0.24076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  4.5892  4.0837  4.0837  2.0051  2.0051  1.2032  1.2032  1.0803  0.9995  0.9995
  0.8646  0.8646  0.7615  0.7615  0.4954  0.4954  0.5774  0.5774  0.5297  0.5297
  0.4501  0.4501  0.4198  0.3942  0.3069  0.3069  0.3098  0.2338  0.1490  0.1490
  0.1642  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557  0.0389  0.0266  0.0675
  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.34498187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.41064218
  PAW double counting   =     19599.45451224   -19268.55141246
  entropy T*S    EENTRO =        -0.53465663
  eigenvalues    EBANDS =     -2262.50895343
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76749431 eV

  energy without entropy =     -190.23283769  energy(sigma->0) =     -190.58927544


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6964: real time      1.6969
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.7675: real time      1.7683

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2870340E-05  (-0.2888177E-04)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3910586 magnetization 

 Broyden mixing:
  rms(total) = 0.14074E-01    rms(broyden)= 0.14073E-01
  rms(prec ) = 0.18879E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  4.5523  4.5523  3.5053  2.1734  2.1734  1.3366  1.1950  1.1950  1.1413  1.1413
  0.8888  0.8888  0.8258  0.8258  0.4954  0.4954  0.6183  0.6183  0.5761  0.5761
  0.5069  0.4519  0.4519  0.4101  0.3939  0.3069  0.3069  0.3094  0.2338  0.1490
  0.1490  0.1642  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557  0.0389  0.0266
  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.36008764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.41044668
  PAW double counting   =     19599.70799697   -19268.80636970
  entropy T*S    EENTRO =        -0.53415606
  eigenvalues    EBANDS =     -2262.49268309
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76749719 eV

  energy without entropy =     -190.23334113  energy(sigma->0) =     -190.58944517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6222: real time      1.6223
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6946: real time      1.6950

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.8752977E-08  (-0.2609678E-04)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3914845 magnetization 

 Broyden mixing:
  rms(total) = 0.77741E-02    rms(broyden)= 0.77721E-02
  rms(prec ) = 0.99408E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8338
  4.8613  4.2465  4.2465  2.2701  2.2701  1.2724  1.2724  1.1818  1.1818  0.8992
  0.8992  0.9531  0.8859  0.8859  0.7278  0.7278  0.4954  0.4954  0.5753  0.5753
  0.5200  0.5200  0.4533  0.4533  0.3069  0.3069  0.3961  0.3999  0.3093  0.2338
  0.1490  0.1490  0.1642  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557  0.0389
  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.34867404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40998055
  PAW double counting   =     19599.90822315   -19269.00437979
  entropy T*S    EENTRO =        -0.53416873
  eigenvalues    EBANDS =     -2262.50583398
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76749719 eV

  energy without entropy =     -190.23332847  energy(sigma->0) =     -190.58944095


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6238: real time      1.6238
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6957: real time      1.6961

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.7658477E-05  (-0.1536944E-04)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3923776 magnetization 

 Broyden mixing:
  rms(total) = 0.43368E-02    rms(broyden)= 0.43353E-02
  rms(prec ) = 0.54374E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8475
  4.8074  4.3963  4.3963  2.4280  2.4280  1.3305  1.3305  1.1841  1.1841  0.9968
  0.9071  0.9071  0.9249  0.9249  0.7554  0.7554  0.4954  0.4954  0.5800  0.5800
  0.5758  0.5758  0.4522  0.4522  0.4613  0.3069  0.3069  0.3894  0.3894  0.3091
  0.2338  0.1490  0.1490  0.1642  0.0830  0.0830  0.0583  0.0583  0.0796  0.0557
  0.0389  0.0266  0.0675  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.35711042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.40999885
  PAW double counting   =     19599.78187808   -19268.87581867
  entropy T*S    EENTRO =        -0.53438664
  eigenvalues    EBANDS =     -2262.49942170
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76750485 eV

  energy without entropy =     -190.23311822  energy(sigma->0) =     -190.58937597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6341: real time      1.6659
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6594: real time      1.6916

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.6975024E-05  (-0.9479471E-05)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.3923776 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5334.86553556
  -Hartree energ DENC   =    -11465.36277135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.41006957
  PAW double counting   =     19599.76845667   -19268.86239470
  entropy T*S    EENTRO =        -0.53453550
  eigenvalues    EBANDS =     -2262.49369217
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.76751183 eV

  energy without entropy =     -190.23297632  energy(sigma->0) =     -190.58933333


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8428       2 -81.8360       3 -81.7874       4 -81.8487       5 -81.8327
       6 -81.7917       7 -81.7561       8 -81.7458       9 -81.8127      10 -81.7530
      11 -81.7602      12 -81.8261      13 -88.5290      14 -88.6294      15 -89.5319
      16 -88.4596      17 -88.5824      18 -89.5448      19 -88.4946      20 -88.8885
      21 -89.4451      22 -88.5347      23 -88.8030      24 -89.4882      25 -89.1056
      26 -88.9145      27 -88.7065      28 -89.0443      29 -88.9157      30 -88.6487
 
 
 
 E-fermi :   2.6253     XC(G=0):  -6.8118     alpha+bet : -7.7536

 Fermi energy:         2.6252508379

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6350      2.00000
      2     -32.6107      2.00000
      3     -32.6021      2.00000
      4     -32.5950      2.00000
      5     -32.5319      2.00000
      6     -32.5171      2.00000
      7     -32.3464      2.00000
      8     -32.2989      2.00000
      9     -32.2961      2.00000
     10     -32.2839      2.00000
     11     -32.2465      2.00000
     12     -32.1934      2.00000
     13     -15.9967      2.00000
     14     -15.9524      2.00000
     15     -15.9261      2.00000
     16     -15.9020      2.00000
     17     -15.7834      2.00000
     18     -15.7582      2.00000
     19     -15.7292      2.00000
     20     -15.6851      2.00000
     21     -15.6610      2.00000
     22     -15.6583      2.00000
     23     -15.6101      2.00000
     24     -15.5657      2.00000
     25     -15.5373      2.00000
     26     -15.5330      2.00000
     27     -15.4884      2.00000
     28     -15.4721      2.00000
     29     -15.4615      2.00000
     30     -15.4493      2.00000
     31     -15.4072      2.00000
     32     -15.3971      2.00000
     33     -15.3164      2.00000
     34     -15.3050      2.00000
     35     -15.3029      2.00000
     36     -15.2754      2.00000
     37     -15.2517      2.00000
     38     -15.2307      2.00000
     39     -15.2275      2.00000
     40     -15.2151      2.00000
     41     -15.1913      2.00000
     42     -15.1631      2.00000
     43     -15.1452      2.00000
     44     -15.0901      2.00000
     45     -15.0474      2.00000
     46     -15.0030      2.00000
     47     -14.9825      2.00000
     48     -14.8485      2.00000
     49     -10.5270      2.00000
     50     -10.3087      2.00000
     51     -10.2178      2.00000
     52     -10.1302      2.00000
     53      -9.9316      2.00000
     54      -9.8226      2.00000
     55      -9.6651      2.00000
     56      -9.6401      2.00000
     57      -9.6108      2.00000
     58      -9.5271      2.00000
     59      -9.5031      2.00000
     60      -9.3864      2.00000
     61      -9.3691      2.00000
     62      -9.1939      2.00000
     63      -9.1195      2.00000
     64      -9.1112      2.00000
     65      -8.8971      2.00000
     66      -8.8387      2.00000
     67      -2.4175      2.00000
     68      -2.3094      2.00000
     69      -2.1350      2.00000
     70      -2.0676      2.00000
     71      -2.0222      2.00000
     72      -1.8603      2.00000
     73      -1.6881      2.00000
     74      -1.6287      2.00000
     75      -1.5809      2.00000
     76      -1.5538      2.00000
     77      -1.4321      2.00000
     78      -1.3719      2.00000
     79      -1.2811      2.00000
     80      -1.0970      2.00000
     81      -1.0480      2.00000
     82      -1.0058      2.00000
     83      -0.9834      2.00000
     84      -0.9399      2.00000
     85      -0.9217      2.00000
     86      -0.8695      2.00000
     87      -0.8390      2.00000
     88      -0.7255      2.00000
     89      -0.7053      2.00000
     90      -0.6480      2.00000
     91      -0.6079      2.00000
     92      -0.5831      2.00000
     93      -0.5405      2.00000
     94      -0.4761      2.00000
     95      -0.4296      2.00000
     96      -0.3733      2.00000
     97      -0.2943      2.00000
     98      -0.2452      2.00000
     99      -0.2356      2.00000
    100      -0.2112      2.00000
    101      -0.1449      2.00000
    102      -0.0799      2.00000
    103       0.0361      2.00000
    104       0.0854      2.00000
    105       0.1247      2.00000
    106       0.1355      2.00000
    107       0.1540      2.00000
    108       0.1880      2.00000
    109       0.2062      2.00000
    110       0.2948      2.00000
    111       0.3160      2.00000
    112       0.3645      2.00000
    113       0.4560      2.00000
    114       0.4862      2.00000
    115       0.5247      2.00000
    116       0.5618      2.00000
    117       0.6975      2.00000
    118       0.7858      2.00000
    119       1.2012      2.00000
    120       1.2966      2.00000
    121       2.4092      2.06314
    122       2.5852      1.33124
    123       2.5934      1.26610
    124       2.6196      1.04819
    125       2.6306      0.95484
    126       2.6695      0.63564
    127       2.6803      0.55289
    128       2.6878      0.49822
    129       2.6912      0.47392
    130       2.6929      0.46203
    131       2.7068      0.36949
    132       2.7194      0.29251
    133       2.7212      0.28251
    134       2.7254      0.25900
    135       2.7263      0.25403
    136       2.7325      0.22143
    137       2.7354      0.20667
    138       2.7414      0.17771
    139       2.7446      0.16312
    140       2.7499      0.13969
    141       2.7574      0.10920
    142       2.7602      0.09834
    143       2.7658      0.07846
    144       2.7723      0.05688
    145       2.7750      0.04856
    146       2.7805      0.03249
    147       2.7875      0.01418
    148       2.7918      0.00413
    149       2.7961     -0.00524
    150       2.8012     -0.01542
    151       2.8029     -0.01865
    152       2.8060     -0.02404

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6307      2.00000
      2     -32.6129      2.00000
      3     -32.6022      2.00000
      4     -32.5973      2.00000
      5     -32.5319      2.00000
      6     -32.5172      2.00000
      7     -32.3445      2.00000
      8     -32.2991      2.00000
      9     -32.2971      2.00000
     10     -32.2850      2.00000
     11     -32.2426      2.00000
     12     -32.1976      2.00000
     13     -15.9866      2.00000
     14     -15.9554      2.00000
     15     -15.9236      2.00000
     16     -15.9077      2.00000
     17     -15.7844      2.00000
     18     -15.7564      2.00000
     19     -15.7071      2.00000
     20     -15.6704      2.00000
     21     -15.6608      2.00000
     22     -15.6118      2.00000
     23     -15.5868      2.00000
     24     -15.5690      2.00000
     25     -15.5460      2.00000
     26     -15.5173      2.00000
     27     -15.5034      2.00000
     28     -15.4727      2.00000
     29     -15.4597      2.00000
     30     -15.4472      2.00000
     31     -15.4024      2.00000
     32     -15.3774      2.00000
     33     -15.3375      2.00000
     34     -15.3081      2.00000
     35     -15.2907      2.00000
     36     -15.2790      2.00000
     37     -15.2579      2.00000
     38     -15.2423      2.00000
     39     -15.2257      2.00000
     40     -15.2196      2.00000
     41     -15.2017      2.00000
     42     -15.1645      2.00000
     43     -15.1367      2.00000
     44     -15.1020      2.00000
     45     -15.0710      2.00000
     46     -15.0311      2.00000
     47     -14.9864      2.00000
     48     -14.9020      2.00000
     49     -10.4577      2.00000
     50     -10.3056      2.00000
     51     -10.1968      2.00000
     52     -10.1308      2.00000
     53      -9.9134      2.00000
     54      -9.8329      2.00000
     55      -9.6771      2.00000
     56      -9.6438      2.00000
     57      -9.5793      2.00000
     58      -9.4854      2.00000
     59      -9.4640      2.00000
     60      -9.4144      2.00000
     61      -9.3613      2.00000
     62      -9.2251      2.00000
     63      -9.1552      2.00000
     64      -9.1439      2.00000
     65      -8.9177      2.00000
     66      -8.8656      2.00000
     67      -2.3966      2.00000
     68      -2.3699      2.00000
     69      -2.0792      2.00000
     70      -2.0498      2.00000
     71      -2.0364      2.00000
     72      -1.8315      2.00000
     73      -1.7334      2.00000
     74      -1.6882      2.00000
     75      -1.6000      2.00000
     76      -1.5333      2.00000
     77      -1.4403      2.00000
     78      -1.3414      2.00000
     79      -1.2307      2.00000
     80      -1.1584      2.00000
     81      -1.1266      2.00000
     82      -1.0671      2.00000
     83      -1.0382      2.00000
     84      -1.0224      2.00000
     85      -0.9196      2.00000
     86      -0.8483      2.00000
     87      -0.7745      2.00000
     88      -0.7397      2.00000
     89      -0.6815      2.00000
     90      -0.6651      2.00000
     91      -0.6434      2.00000
     92      -0.5725      2.00000
     93      -0.5187      2.00000
     94      -0.4920      2.00000
     95      -0.4156      2.00000
     96      -0.3813      2.00000
     97      -0.3105      2.00000
     98      -0.2569      2.00000
     99      -0.1984      2.00000
    100      -0.1668      2.00000
    101      -0.1384      2.00000
    102      -0.0815      2.00000
    103      -0.0202      2.00000
    104       0.0510      2.00000
    105       0.0907      2.00000
    106       0.1282      2.00000
    107       0.1394      2.00000
    108       0.2042      2.00000
    109       0.2215      2.00000
    110       0.2888      2.00000
    111       0.3077      2.00000
    112       0.3932      2.00000
    113       0.4709      2.00000
    114       0.5230      2.00000
    115       0.6182      2.00000
    116       0.6429      2.00000
    117       0.7451      2.00000
    118       0.8480      2.00000
    119       1.1569      2.00000
    120       1.2551      2.00000
    121       2.4748      1.95354
    122       2.5645      1.48845
    123       2.5825      1.35249
    124       2.6324      0.93959
    125       2.6419      0.85943
    126       2.6653      0.66834
    127       2.6786      0.56611
    128       2.6825      0.53679
    129       2.6859      0.51185
    130       2.7020      0.40024
    131       2.7078      0.36331
    132       2.7164      0.31047
    133       2.7214      0.28125
    134       2.7249      0.26179
    135       2.7271      0.24964
    136       2.7338      0.21448
    137       2.7360      0.20372
    138       2.7430      0.17022
    139       2.7474      0.15061
    140       2.7516      0.13255
    141       2.7572      0.10997
    142       2.7622      0.09129
    143       2.7651      0.08087
    144       2.7699      0.06469
    145       2.7726      0.05584
    146       2.7745      0.04993
    147       2.7822      0.02800
    148       2.7870      0.01561
    149       2.7885      0.01192
    150       2.7930      0.00148
    151       2.8009     -0.01492
    152       2.8041     -0.02085

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6222      2.00000
      2     -32.6193      2.00000
      3     -32.6021      2.00000
      4     -32.5992      2.00000
      5     -32.5318      2.00000
      6     -32.5171      2.00000
      7     -32.3424      2.00000
      8     -32.2994      2.00000
      9     -32.2980      2.00000
     10     -32.2860      2.00000
     11     -32.2375      2.00000
     12     -32.2027      2.00000
     13     -15.9731      2.00000
     14     -15.9626      2.00000
     15     -15.9231      2.00000
     16     -15.9100      2.00000
     17     -15.7780      2.00000
     18     -15.7604      2.00000
     19     -15.6899      2.00000
     20     -15.6723      2.00000
     21     -15.6066      2.00000
     22     -15.5944      2.00000
     23     -15.5846      2.00000
     24     -15.5703      2.00000
     25     -15.5416      2.00000
     26     -15.5291      2.00000
     27     -15.4731      2.00000
     28     -15.4590      2.00000
     29     -15.4551      2.00000
     30     -15.4327      2.00000
     31     -15.4076      2.00000
     32     -15.3953      2.00000
     33     -15.3376      2.00000
     34     -15.3224      2.00000
     35     -15.2815      2.00000
     36     -15.2762      2.00000
     37     -15.2635      2.00000
     38     -15.2464      2.00000
     39     -15.2321      2.00000
     40     -15.2161      2.00000
     41     -15.1960      2.00000
     42     -15.1742      2.00000
     43     -15.1384      2.00000
     44     -15.1217      2.00000
     45     -15.0919      2.00000
     46     -15.0834      2.00000
     47     -14.9789      2.00000
     48     -14.9551      2.00000
     49     -10.3520      2.00000
     50     -10.3374      2.00000
     51     -10.1662      2.00000
     52     -10.1403      2.00000
     53      -9.8787      2.00000
     54      -9.8421      2.00000
     55      -9.6854      2.00000
     56      -9.6727      2.00000
     57      -9.5156      2.00000
     58      -9.4775      2.00000
     59      -9.4655      2.00000
     60      -9.3990      2.00000
     61      -9.2790      2.00000
     62      -9.2672      2.00000
     63      -9.2295      2.00000
     64      -9.2076      2.00000
     65      -8.9360      2.00000
     66      -8.8882      2.00000
     67      -2.3924      2.00000
     68      -2.3765      2.00000
     69      -2.0792      2.00000
     70      -2.0575      2.00000
     71      -1.9205      2.00000
     72      -1.8999      2.00000
     73      -1.7887      2.00000
     74      -1.7854      2.00000
     75      -1.4965      2.00000
     76      -1.4822      2.00000
     77      -1.4390      2.00000
     78      -1.4176      2.00000
     79      -1.2988      2.00000
     80      -1.2675      2.00000
     81      -1.1198      2.00000
     82      -1.1130      2.00000
     83      -1.0020      2.00000
     84      -0.9762      2.00000
     85      -0.9123      2.00000
     86      -0.9031      2.00000
     87      -0.8168      2.00000
     88      -0.7917      2.00000
     89      -0.6710      2.00000
     90      -0.6277      2.00000
     91      -0.6063      2.00000
     92      -0.5629      2.00000
     93      -0.5044      2.00000
     94      -0.4923      2.00000
     95      -0.4795      2.00000
     96      -0.4238      2.00000
     97      -0.2361      2.00000
     98      -0.2252      2.00000
     99      -0.2157      2.00000
    100      -0.1770      2.00000
    101      -0.0937      2.00000
    102      -0.0828      2.00000
    103      -0.0253      2.00000
    104       0.0216      2.00000
    105       0.0672      2.00000
    106       0.1065      2.00000
    107       0.1511      2.00000
    108       0.1881      2.00000
    109       0.2310      2.00000
    110       0.2474      2.00000
    111       0.3488      2.00000
    112       0.3732      2.00000
    113       0.5592      2.00000
    114       0.5724      2.00000
    115       0.6672      2.00000
    116       0.6792      2.00000
    117       0.8372      2.00000
    118       0.8458      2.00000
    119       1.1380      2.00000
    120       1.2033      2.00000
    121       2.5296      1.71612
    122       2.5374      1.66963
    123       2.6132      1.10156
    124       2.6193      1.05019
    125       2.6512      0.78220
    126       2.6571      0.73420
    127       2.6758      0.58703
    128       2.6785      0.56648
    129       2.6922      0.46687
    130       2.6982      0.42591
    131       2.7066      0.37081
    132       2.7086      0.35780
    133       2.7134      0.32827
    134       2.7208      0.28489
    135       2.7271      0.24976
    136       2.7291      0.23904
    137       2.7436      0.16754
    138       2.7469      0.15264
    139       2.7513      0.13381
    140       2.7578      0.10767
    141       2.7590      0.10313
    142       2.7606      0.09698
    143       2.7638      0.08549
    144       2.7668      0.07496
    145       2.7728      0.05525
    146       2.7747      0.04946
    147       2.7769      0.04292
    148       2.7853      0.01972
    149       2.7885      0.01172
    150       2.7896      0.00917
    151       2.7991     -0.01140
    152       2.8051     -0.02260

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6349      2.00000
      2     -32.6108      2.00000
      3     -32.6021      2.00000
      4     -32.5950      2.00000
      5     -32.5319      2.00000
      6     -32.5171      2.00000
      7     -32.3464      2.00000
      8     -32.2990      2.00000
      9     -32.2960      2.00000
     10     -32.2839      2.00000
     11     -32.2466      2.00000
     12     -32.1933      2.00000
     13     -15.9971      2.00000
     14     -15.9510      2.00000
     15     -15.9256      2.00000
     16     -15.9011      2.00000
     17     -15.7818      2.00000
     18     -15.7643      2.00000
     19     -15.7043      2.00000
     20     -15.6876      2.00000
     21     -15.6815      2.00000
     22     -15.6485      2.00000
     23     -15.6449      2.00000
     24     -15.5751      2.00000
     25     -15.5156      2.00000
     26     -15.5082      2.00000
     27     -15.4769      2.00000
     28     -15.4693      2.00000
     29     -15.4619      2.00000
     30     -15.4402      2.00000
     31     -15.4366      2.00000
     32     -15.4105      2.00000
     33     -15.3443      2.00000
     34     -15.2960      2.00000
     35     -15.2837      2.00000
     36     -15.2718      2.00000
     37     -15.2517      2.00000
     38     -15.2433      2.00000
     39     -15.2208      2.00000
     40     -15.2032      2.00000
     41     -15.1871      2.00000
     42     -15.1646      2.00000
     43     -15.1375      2.00000
     44     -15.0943      2.00000
     45     -15.0351      2.00000
     46     -15.0170      2.00000
     47     -14.9889      2.00000
     48     -14.8486      2.00000
     49     -10.4995      2.00000
     50     -10.3448      2.00000
     51     -10.2204      2.00000
     52     -10.1284      2.00000
     53      -9.9369      2.00000
     54      -9.8137      2.00000
     55      -9.6890      2.00000
     56      -9.6398      2.00000
     57      -9.5884      2.00000
     58      -9.5403      2.00000
     59      -9.4396      2.00000
     60      -9.4109      2.00000
     61      -9.3702      2.00000
     62      -9.2120      2.00000
     63      -9.1445      2.00000
     64      -9.0844      2.00000
     65      -8.8951      2.00000
     66      -8.8420      2.00000
     67      -2.4228      2.00000
     68      -2.3001      2.00000
     69      -2.1341      2.00000
     70      -2.0661      2.00000
     71      -2.0077      2.00000
     72      -1.8656      2.00000
     73      -1.7010      2.00000
     74      -1.6836      2.00000
     75      -1.5922      2.00000
     76      -1.4715      2.00000
     77      -1.3630      2.00000
     78      -1.2963      2.00000
     79      -1.2718      2.00000
     80      -1.2526      2.00000
     81      -1.0963      2.00000
     82      -1.0326      2.00000
     83      -1.0169      2.00000
     84      -0.9932      2.00000
     85      -0.9523      2.00000
     86      -0.8319      2.00000
     87      -0.7963      2.00000
     88      -0.7269      2.00000
     89      -0.6918      2.00000
     90      -0.6562      2.00000
     91      -0.6420      2.00000
     92      -0.5822      2.00000
     93      -0.5015      2.00000
     94      -0.4646      2.00000
     95      -0.3690      2.00000
     96      -0.3448      2.00000
     97      -0.3076      2.00000
     98      -0.3050      2.00000
     99      -0.1825      2.00000
    100      -0.1639      2.00000
    101      -0.0476      2.00000
    102      -0.0149      2.00000
    103       0.0288      2.00000
    104       0.0406      2.00000
    105       0.0607      2.00000
    106       0.0909      2.00000
    107       0.1724      2.00000
    108       0.1784      2.00000
    109       0.2142      2.00000
    110       0.2610      2.00000
    111       0.2698      2.00000
    112       0.3476      2.00000
    113       0.4414      2.00000
    114       0.4802      2.00000
    115       0.5268      2.00000
    116       0.6160      2.00000
    117       0.7224      2.00000
    118       0.7701      2.00000
    119       1.2081      2.00000
    120       1.2724      2.00000
    121       2.4095      2.06297
    122       2.5842      1.33951
    123       2.5935      1.26472
    124       2.6207      1.03827
    125       2.6348      0.91921
    126       2.6743      0.59853
    127       2.6795      0.55928
    128       2.6884      0.49387
    129       2.6920      0.46875
    130       2.7014      0.40468
    131       2.7081      0.36137
    132       2.7110      0.34299
    133       2.7157      0.31475
    134       2.7231      0.27176
    135       2.7273      0.24839
    136       2.7322      0.22271
    137       2.7382      0.19283
    138       2.7438      0.16666
    139       2.7505      0.13709
    140       2.7520      0.13103
    141       2.7542      0.12202
    142       2.7661      0.07736
    143       2.7683      0.06991
    144       2.7727      0.05564
    145       2.7735      0.05307
    146       2.7819      0.02878
    147       2.7856      0.01911
    148       2.7882      0.01246
    149       2.7955     -0.00407
    150       2.7984     -0.00993
    151       2.8010     -0.01500
    152       2.8102     -0.03086

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6307      2.00000
      2     -32.6129      2.00000
      3     -32.6021      2.00000
      4     -32.5973      2.00000
      5     -32.5319      2.00000
      6     -32.5171      2.00000
      7     -32.3445      2.00000
      8     -32.2991      2.00000
      9     -32.2970      2.00000
     10     -32.2850      2.00000
     11     -32.2426      2.00000
     12     -32.1976      2.00000
     13     -15.9868      2.00000
     14     -15.9549      2.00000
     15     -15.9223      2.00000
     16     -15.9071      2.00000
     17     -15.7825      2.00000
     18     -15.7631      2.00000
     19     -15.6897      2.00000
     20     -15.6730      2.00000
     21     -15.6575      2.00000
     22     -15.6203      2.00000
     23     -15.6153      2.00000
     24     -15.5730      2.00000
     25     -15.5448      2.00000
     26     -15.5098      2.00000
     27     -15.4922      2.00000
     28     -15.4697      2.00000
     29     -15.4598      2.00000
     30     -15.4314      2.00000
     31     -15.4073      2.00000
     32     -15.3904      2.00000
     33     -15.3332      2.00000
     34     -15.3249      2.00000
     35     -15.2806      2.00000
     36     -15.2694      2.00000
     37     -15.2630      2.00000
     38     -15.2463      2.00000
     39     -15.2258      2.00000
     40     -15.2040      2.00000
     41     -15.1989      2.00000
     42     -15.1722      2.00000
     43     -15.1287      2.00000
     44     -15.1061      2.00000
     45     -15.0685      2.00000
     46     -15.0397      2.00000
     47     -14.9883      2.00000
     48     -14.9019      2.00000
     49     -10.4396      2.00000
     50     -10.3239      2.00000
     51     -10.1995      2.00000
     52     -10.1302      2.00000
     53      -9.9170      2.00000
     54      -9.8408      2.00000
     55      -9.6694      2.00000
     56      -9.6553      2.00000
     57      -9.5596      2.00000
     58      -9.5050      2.00000
     59      -9.4367      2.00000
     60      -9.4020      2.00000
     61      -9.3581      2.00000
     62      -9.2542      2.00000
     63      -9.1770      2.00000
     64      -9.1151      2.00000
     65      -8.9181      2.00000
     66      -8.8682      2.00000
     67      -2.4104      2.00000
     68      -2.3597      2.00000
     69      -2.0804      2.00000
     70      -2.0458      2.00000
     71      -2.0138      2.00000
     72      -1.8272      2.00000
     73      -1.7508      2.00000
     74      -1.7270      2.00000
     75      -1.6126      2.00000
     76      -1.4823      2.00000
     77      -1.3802      2.00000
     78      -1.3038      2.00000
     79      -1.2639      2.00000
     80      -1.2456      2.00000
     81      -1.1366      2.00000
     82      -1.1133      2.00000
     83      -1.0051      2.00000
     84      -0.9794      2.00000
     85      -0.9422      2.00000
     86      -0.8794      2.00000
     87      -0.7894      2.00000
     88      -0.7314      2.00000
     89      -0.6838      2.00000
     90      -0.6555      2.00000
     91      -0.6278      2.00000
     92      -0.5609      2.00000
     93      -0.5175      2.00000
     94      -0.4937      2.00000
     95      -0.4166      2.00000
     96      -0.3514      2.00000
     97      -0.3261      2.00000
     98      -0.2722      2.00000
     99      -0.2110      2.00000
    100      -0.1462      2.00000
    101      -0.1264      2.00000
    102      -0.0670      2.00000
    103       0.0156      2.00000
    104       0.0286      2.00000
    105       0.1020      2.00000
    106       0.1151      2.00000
    107       0.1860      2.00000
    108       0.2142      2.00000
    109       0.2536      2.00000
    110       0.2694      2.00000
    111       0.2952      2.00000
    112       0.3771      2.00000
    113       0.4391      2.00000
    114       0.4605      2.00000
    115       0.6259      2.00000
    116       0.6505      2.00000
    117       0.7331      2.00000
    118       0.8488      2.00000
    119       1.1810      2.00000
    120       1.2551      2.00000
    121       2.4753      1.95215
    122       2.5681      1.46216
    123       2.5817      1.35869
    124       2.6335      0.93001
    125       2.6413      0.86433
    126       2.6635      0.68283
    127       2.6823      0.53833
    128       2.6845      0.52229
    129       2.6879      0.49765
    130       2.7060      0.37458
    131       2.7097      0.35136
    132       2.7141      0.32439
    133       2.7162      0.31175
    134       2.7247      0.26309
    135       2.7290      0.23947
    136       2.7330      0.21888
    137       2.7376      0.19591
    138       2.7457      0.15795
    139       2.7487      0.14500
    140       2.7523      0.12951
    141       2.7565      0.11276
    142       2.7625      0.09006
    143       2.7667      0.07541
    144       2.7725      0.05628
    145       2.7738      0.05209
    146       2.7787      0.03772
    147       2.7804      0.03281
    148       2.7847      0.02120
    149       2.7914      0.00498
    150       2.7935      0.00034
    151       2.8016     -0.01615
    152       2.8051     -0.02251

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6222      2.00000
      2     -32.6192      2.00000
      3     -32.6021      2.00000
      4     -32.5992      2.00000
      5     -32.5318      2.00000
      6     -32.5171      2.00000
      7     -32.3424      2.00000
      8     -32.2993      2.00000
      9     -32.2980      2.00000
     10     -32.2859      2.00000
     11     -32.2375      2.00000
     12     -32.2027      2.00000
     13     -15.9732      2.00000
     14     -15.9628      2.00000
     15     -15.9217      2.00000
     16     -15.9090      2.00000
     17     -15.7785      2.00000
     18     -15.7608      2.00000
     19     -15.6869      2.00000
     20     -15.6685      2.00000
     21     -15.6086      2.00000
     22     -15.5945      2.00000
     23     -15.5822      2.00000
     24     -15.5694      2.00000
     25     -15.5596      2.00000
     26     -15.5449      2.00000
     27     -15.4754      2.00000
     28     -15.4629      2.00000
     29     -15.4333      2.00000
     30     -15.4267      2.00000
     31     -15.4129      2.00000
     32     -15.3971      2.00000
     33     -15.3175      2.00000
     34     -15.3087      2.00000
     35     -15.2843      2.00000
     36     -15.2808      2.00000
     37     -15.2650      2.00000
     38     -15.2501      2.00000
     39     -15.2338      2.00000
     40     -15.2155      2.00000
     41     -15.1995      2.00000
     42     -15.1843      2.00000
     43     -15.1252      2.00000
     44     -15.1242      2.00000
     45     -15.0956      2.00000
     46     -15.0858      2.00000
     47     -14.9792      2.00000
     48     -14.9557      2.00000
     49     -10.3506      2.00000
     50     -10.3359      2.00000
     51     -10.1657      2.00000
     52     -10.1413      2.00000
     53      -9.8822      2.00000
     54      -9.8463      2.00000
     55      -9.6888      2.00000
     56      -9.6746      2.00000
     57      -9.5211      2.00000
     58      -9.4675      2.00000
     59      -9.4461      2.00000
     60      -9.3806      2.00000
     61      -9.3084      2.00000
     62      -9.3055      2.00000
     63      -9.2046      2.00000
     64      -9.1915      2.00000
     65      -8.9392      2.00000
     66      -8.8899      2.00000
     67      -2.3969      2.00000
     68      -2.3808      2.00000
     69      -2.0904      2.00000
     70      -2.0660      2.00000
     71      -1.9005      2.00000
     72      -1.8812      2.00000
     73      -1.7860      2.00000
     74      -1.7817      2.00000
     75      -1.5219      2.00000
     76      -1.5123      2.00000
     77      -1.3877      2.00000
     78      -1.3638      2.00000
     79      -1.2857      2.00000
     80      -1.2789      2.00000
     81      -1.1576      2.00000
     82      -1.1467      2.00000
     83      -1.0087      2.00000
     84      -0.9825      2.00000
     85      -0.8899      2.00000
     86      -0.8764      2.00000
     87      -0.8181      2.00000
     88      -0.7982      2.00000
     89      -0.7125      2.00000
     90      -0.6932      2.00000
     91      -0.5931      2.00000
     92      -0.5510      2.00000
     93      -0.5147      2.00000
     94      -0.4623      2.00000
     95      -0.4402      2.00000
     96      -0.4285      2.00000
     97      -0.2864      2.00000
     98      -0.2706      2.00000
     99      -0.1770      2.00000
    100      -0.1550      2.00000
    101      -0.0953      2.00000
    102      -0.0860      2.00000
    103       0.0218      2.00000
    104       0.0487      2.00000
    105       0.0750      2.00000
    106       0.1043      2.00000
    107       0.1223      2.00000
    108       0.1436      2.00000
    109       0.2924      2.00000
    110       0.3033      2.00000
    111       0.3626      2.00000
    112       0.3791      2.00000
    113       0.4942      2.00000
    114       0.5069      2.00000
    115       0.6767      2.00000
    116       0.6799      2.00000
    117       0.8375      2.00000
    118       0.8512      2.00000
    119       1.1442      2.00000
    120       1.2101      2.00000
    121       2.5321      1.70156
    122       2.5416      1.64397
    123       2.6112      1.11871
    124       2.6173      1.06731
    125       2.6527      0.77026
    126       2.6602      0.70934
    127       2.6762      0.58368
    128       2.6778      0.57155
    129       2.6923      0.46615
    130       2.6945      0.45106
    131       2.7059      0.37537
    132       2.7092      0.35436
    133       2.7147      0.32068
    134       2.7202      0.28841
    135       2.7288      0.24086
    136       2.7296      0.23639
    137       2.7459      0.15704
    138       2.7485      0.14575
    139       2.7535      0.12483
    140       2.7566      0.11225
    141       2.7622      0.09112
    142       2.7642      0.08378
    143       2.7647      0.08235
    144       2.7685      0.06928
    145       2.7715      0.05946
    146       2.7738      0.05214
    147       2.7773      0.04174
    148       2.7796      0.03518
    149       2.7853      0.01966
    150       2.7943     -0.00154
    151       2.8016     -0.01630
    152       2.8041     -0.02073


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.371 -18.244   0.055  -0.110   0.046  -0.034   0.065  -0.028
-18.244   9.379  -0.027   0.053  -0.022   0.021  -0.041   0.017
  0.055  -0.027  13.396   0.001   0.002  -6.389  -0.001  -0.001
 -0.110   0.053   0.001  13.388   0.000  -0.001  -6.370  -0.002
  0.046  -0.022   0.002   0.000  13.385  -0.001  -0.002  -6.375
 -0.034   0.021  -6.389  -0.001  -0.001  14.264   0.002   0.003
  0.065  -0.041  -0.001  -6.370  -0.002   0.002  14.246   0.002
 -0.028   0.017  -0.001  -0.002  -6.375   0.003   0.002  14.249
  0.003  -0.000   0.017  -0.001   0.017  -0.008   0.000  -0.009
  0.002  -0.000  -0.033   0.017  -0.001   0.014  -0.009   0.000
 -0.001   0.000  -0.010  -0.042  -0.010   0.005   0.017   0.004
 -0.000  -0.000  -0.001   0.014  -0.035   0.000  -0.007   0.015
 -0.004   0.001  -0.018  -0.001   0.013   0.009   0.000  -0.006
 -0.005   0.000  -0.032   0.002  -0.032   0.016  -0.000   0.018
 -0.003   0.000   0.063  -0.033   0.002  -0.031   0.018  -0.000
  0.003  -0.001   0.020   0.080   0.018  -0.011  -0.038  -0.008
 -0.001   0.000   0.002  -0.026   0.066  -0.000   0.014  -0.032
  0.009  -0.002   0.035   0.002  -0.025  -0.019  -0.000   0.012
 -0.000  -0.000  -0.003   0.001  -0.004   0.002  -0.000  -0.001
  0.002   0.000   0.002   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.000  -0.000  -0.009  -0.002   0.002   0.001   0.001
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 -0.000  -0.000  -0.004   0.001  -0.004   0.002  -0.000  -0.001
  0.002   0.000   0.002   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.000  -0.000  -0.009  -0.002   0.002   0.001   0.001
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.032   0.003  -0.008   0.004  -0.000  -0.005   0.001   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.032   0.572   0.010  -0.134   0.039  -0.001   0.024  -0.007  -0.022  -0.036  -0.077   0.047  -0.044  -0.005  -0.008  -0.011
  0.003   0.010   2.022  -0.003  -0.008  -0.007   0.002   0.005   0.016  -0.075   0.012  -0.032   0.018  -0.001  -0.006   0.003
 -0.008  -0.134  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.011  -0.083  -0.003  -0.001  -0.004  -0.001  -0.007
  0.004   0.039  -0.008   0.003   2.020   0.005  -0.002  -0.005   0.008  -0.031  -0.035  -0.075   0.036  -0.001  -0.003  -0.002
 -0.000  -0.001  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.006   0.018  -0.005   0.012  -0.005  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.001   0.011  -0.006   0.019   0.003   0.000   0.002  -0.001   0.003
  0.001  -0.007   0.005  -0.002  -0.005  -0.001   0.001   0.006  -0.003   0.011   0.012   0.018  -0.009  -0.000   0.002   0.002
  0.008  -0.022   0.016  -0.031   0.008  -0.006   0.011  -0.003   0.351  -0.039   0.113   0.025   0.015   0.051  -0.007   0.019
  0.004  -0.036  -0.075   0.011  -0.031   0.018  -0.006   0.011  -0.039   0.331  -0.039   0.103   0.044  -0.007   0.048  -0.005
  0.012  -0.077   0.012  -0.083  -0.035  -0.005   0.019   0.012   0.113  -0.039   0.321   0.030   0.037   0.020  -0.005   0.045
 -0.005   0.047  -0.032  -0.003  -0.075   0.012   0.003   0.018   0.025   0.103   0.030   0.308   0.062   0.002   0.017   0.005
  0.001  -0.044   0.018  -0.001   0.036  -0.005   0.000  -0.009   0.015   0.044   0.037   0.062   0.474   0.003   0.009   0.005
  0.002  -0.005  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.007   0.020   0.002   0.003   0.008  -0.001   0.003
  0.001  -0.008  -0.006  -0.001  -0.003   0.003  -0.001   0.002  -0.007   0.048  -0.005   0.017   0.009  -0.001   0.008  -0.001
  0.001  -0.011   0.003  -0.007  -0.002  -0.001   0.003   0.002   0.019  -0.005   0.045   0.005   0.005   0.003  -0.001   0.007
 -0.000   0.007  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.002   0.017   0.005   0.045   0.011   0.000   0.003   0.001
 -0.002  -0.007   0.005   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.009   0.005   0.010   0.066   0.001   0.002   0.001
 -0.014   0.078  -0.026   0.025  -0.076   0.015  -0.012   0.011  -0.105   0.031  -0.153  -0.114  -0.276  -0.016   0.002  -0.022
  0.033  -0.393  -0.004  -0.017  -0.004   0.017  -0.029  -0.002  -0.294   0.110  -0.145   0.010   0.058  -0.046   0.020  -0.021
 -0.006   0.185  -0.151  -0.027   0.077   0.023   0.014  -0.039   0.039  -0.341   0.030  -0.228  -0.247   0.007  -0.057   0.006
  0.002   0.082   0.025  -0.150  -0.022  -0.009   0.017   0.000   0.148  -0.029  -0.105  -0.049  -0.034   0.022  -0.007  -0.016
  0.021  -0.219   0.081   0.057  -0.128  -0.040  -0.011   0.014  -0.048  -0.240   0.001  -0.369  -0.269  -0.006  -0.038  -0.000
  0.002   0.019   0.057  -0.001   0.075  -0.025   0.002  -0.025   0.052  -0.219  -0.015  -0.195  -0.211   0.007  -0.037  -0.001
 -0.017   0.001   0.133   0.036  -0.003  -0.033  -0.019  -0.000  -0.159   0.178  -0.147   0.034   0.443  -0.027   0.030  -0.020
  0.015  -0.061   0.044  -0.028   0.088  -0.022   0.013  -0.014   0.158  -0.014   0.164   0.130   0.291   0.020  -0.001   0.025
 -0.036   0.425   0.006   0.009  -0.003  -0.019   0.033   0.005   0.315  -0.139   0.172  -0.014  -0.054   0.051  -0.024   0.025
  0.007  -0.194   0.180   0.036  -0.092  -0.032  -0.017   0.044  -0.007   0.408  -0.062   0.266   0.251  -0.005   0.067  -0.008
 -0.002  -0.070  -0.026   0.167   0.028   0.009  -0.021  -0.002  -0.170   0.040   0.128   0.049   0.025  -0.025   0.008   0.020
 -0.024   0.251  -0.094  -0.062   0.145   0.044   0.012  -0.018   0.077   0.268  -0.036   0.422   0.301   0.008   0.043  -0.003
 -0.002  -0.011  -0.064   0.004  -0.088   0.027  -0.004   0.029  -0.039   0.265   0.003   0.233   0.214  -0.007   0.043   0.001
  0.018   0.002  -0.151  -0.041   0.000   0.037   0.020   0.002   0.210  -0.196   0.145  -0.020  -0.538   0.033  -0.034   0.022


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0453: real time      0.0453
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7793: real time      0.7794
    STRESS:  cpu time      1.0817: real time      1.0817
    FORCOR:  cpu time      0.0207: real time      0.0207
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0022: real time      0.0022
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4272.93291  4048.99879-13656.84222   -22.64468   -24.20987   304.85647
  Hartree  9210.77980  8838.12342 -6583.36326   -10.79264   -14.78547   144.07469
  E(xc)   -1031.01119 -1030.34241 -1034.73864    -0.10010    -0.07825     0.95983
  Local  -18436.10388-17836.78695 15307.16522    33.62610    39.23307  -449.38272
  n-local  2082.58831  2081.48569  2097.58497     0.28593     0.15049    -4.84737
  augment  -542.13128  -541.10752  -537.43336     0.25278     0.13398    -0.35117
  Kinetic  3921.74969  3913.94404  3887.36742    -0.92301    -0.04645     6.72727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.48500   -11.97429    -6.54923    -0.29561     0.39750     2.03700
  in kB      -9.55873   -15.29179    -8.36371    -0.37751     0.50763     2.60135
  external pressure =      -11.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.624E+02 -.115E+03 0.608E+03   0.601E+02 0.112E+03 -.602E+03   0.202E+01 0.302E+01 -.489E+01   -.620E-02 -.313E-01 -.323E-01
   -.109E+03 -.240E+03 -.588E+03   0.106E+03 0.237E+03 0.582E+03   0.394E+01 0.244E+01 0.508E+01   0.986E-02 0.385E-03 -.472E-02
   0.103E+03 -.139E+03 -.109E+02   -.100E+03 0.140E+03 0.696E+01   -.248E+01 -.114E+01 0.385E+01   0.970E-02 -.112E-01 -.433E-01
   -.640E+02 0.113E+03 0.598E+03   0.613E+02 -.111E+03 -.593E+03   0.233E+01 -.281E+01 -.461E+01   0.342E-02 0.211E-02 -.299E-01
   -.114E+03 0.222E+03 -.583E+03   0.110E+03 -.221E+03 0.578E+03   0.495E+01 -.105E+01 0.478E+01   0.885E-02 -.107E-01 -.985E-02
   0.107E+03 0.146E+03 -.168E+02   -.105E+03 -.147E+03 0.131E+02   -.274E+01 0.927E+00 0.346E+01   -.134E-01 0.671E-02 -.476E-01
   0.207E+02 -.223E+02 0.644E+03   -.195E+02 0.213E+02 -.639E+03   -.127E+01 0.571E+00 -.437E+01   0.434E-02 0.146E-01 -.307E-01
   -.280E+01 0.832E+02 -.505E+03   0.220E+01 -.799E+02 0.502E+03   0.711E+00 -.405E+01 0.262E+01   0.263E-02 -.448E-02 -.199E-01
   0.358E+02 -.173E+01 -.739E+02   -.351E+02 0.200E+01 0.713E+02   -.113E+01 0.554E-01 0.225E+01   0.139E-02 0.138E-01 -.322E-01
   0.195E+02 0.354E+02 0.645E+03   -.183E+02 -.342E+02 -.640E+03   -.128E+01 -.837E+00 -.441E+01   0.511E-02 0.429E-02 -.268E-01
   0.287E+01 -.659E+02 -.517E+03   -.321E+01 0.627E+02 0.513E+03   0.523E+00 0.372E+01 0.272E+01   -.333E-03 0.125E-01 -.323E-02
   0.160E+02 -.214E+02 -.812E+02   -.160E+02 0.211E+02 0.780E+02   0.124E+00 0.353E+00 0.321E+01   0.343E-02 -.372E-02 -.332E-01
   0.124E+02 -.560E+02 0.355E+03   -.114E+02 0.568E+02 -.354E+03   -.761E+00 -.115E+01 -.880E+00   0.279E-02 -.106E-01 -.142E-01
   0.541E+01 -.884E+02 -.338E+03   -.632E+01 0.876E+02 0.338E+03   0.110E+01 0.666E+00 0.601E+00   0.496E-03 0.754E-02 -.626E-03
   0.864E+01 0.419E+01 0.167E+02   -.890E+01 -.429E+01 -.168E+02   0.413E+00 0.146E+00 0.396E+00   0.243E-01 -.519E-02 -.292E-01
   0.105E+02 0.498E+02 0.347E+03   -.958E+01 -.505E+02 -.346E+03   -.542E+00 0.998E+00 -.365E+00   0.500E-02 0.219E-01 -.133E-01
   0.106E+02 0.910E+02 -.334E+03   -.110E+02 -.898E+02 0.334E+03   0.158E+00 -.120E+01 -.673E-01   0.179E-03 -.726E-02 -.169E-02
   0.977E+01 0.704E-01 0.192E+02   -.997E+01 -.730E-01 -.191E+02   0.213E+00 0.116E+00 0.240E+00   -.228E-01 0.245E-01 -.404E-01
   0.520E+02 0.507E+02 0.341E+03   -.530E+02 -.502E+02 -.341E+03   0.140E+01 0.596E-01 0.264E+00   0.200E-01 -.120E-02 -.205E-01
   0.134E+03 0.120E+03 -.361E+03   -.132E+03 -.120E+03 0.361E+03   -.247E+01 -.249E+00 0.433E+00   -.933E-02 0.112E-02 0.147E-01
   -.380E+02 0.476E+02 0.343E+02   0.385E+02 -.482E+02 -.344E+02   -.385E+00 0.602E+00 -.331E+00   0.170E-01 -.115E-01 -.412E-01
   0.523E+02 -.536E+02 0.348E+03   -.533E+02 0.531E+02 -.347E+03   0.148E+01 0.725E-01 -.122E+00   0.174E-01 -.168E-02 -.217E-01
   0.129E+03 -.130E+03 -.361E+03   -.128E+03 0.129E+03 0.361E+03   -.162E+01 0.118E+01 0.252E+00   -.201E-02 -.635E-02 0.129E-01
   -.329E+02 -.464E+02 0.387E+02   0.333E+02 0.469E+02 -.388E+02   -.310E+00 -.696E+00 -.178E+00   0.127E-01 -.181E-01 -.505E-01
   -.518E+02 -.662E+02 -.785E+02   0.517E+02 0.655E+02 0.784E+02   0.230E+00 0.708E+00 0.192E+00   -.131E-01 0.283E-02 -.245E-01
   -.205E+02 -.505E+02 0.300E+03   0.213E+02 0.512E+02 -.300E+03   -.143E+01 -.132E+01 -.126E+01   -.317E-01 -.362E-02 -.189E-01
   -.854E+02 -.772E+02 -.336E+03   0.846E+02 0.768E+02 0.336E+03   0.871E+00 0.439E+00 0.240E+00   -.140E-02 -.243E-02 0.113E-01
   -.485E+02 0.560E+02 -.856E+02   0.484E+02 -.553E+02 0.857E+02   0.105E+00 -.605E+00 -.437E-01   -.148E-01 0.283E-03 -.322E-01
   -.204E+02 0.548E+02 0.298E+03   0.212E+02 -.556E+02 -.298E+03   -.144E+01 0.134E+01 -.124E+01   -.938E-02 0.955E-02 -.170E-01
   -.830E+02 0.974E+02 -.332E+03   0.822E+02 -.963E+02 0.332E+03   0.864E+00 -.139E+01 0.274E+00   0.866E-02 0.474E-02 0.108E-01
 -----------------------------------------------------------------------------------------------
   -.359E+01 -.906E+00 -.750E+01   0.156E-12 -.853E-13 -.568E-13   0.356E+01 0.909E+00 0.810E+01   0.328E-01 -.243E-02 -.590E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.272954      0.585456      0.669933
      1.64105      4.17316      4.53306         0.459807      0.172465     -0.183711
      5.59033      3.24504      2.30101        -0.213029     -0.297873     -0.142412
      5.59290     10.85131      0.43811        -0.308819     -0.695830      0.832631
      5.22696     11.04290      4.51383         1.153985     -0.081485     -0.188323
      1.85187     12.09685      2.32749        -0.156491      0.019293     -0.322013
      0.94817      0.63679      0.43811        -0.034560     -0.429141      0.798439
      0.49545      0.69318      4.40759         0.114429     -0.743639     -0.493931
      6.39222      7.12144      2.31600        -0.441148      0.343168     -0.411680
      4.66562     14.69641      0.43811        -0.087638      0.359761      0.781243
      4.19641     14.65285      4.45691         0.178427      0.593438     -0.564689
      2.63466      8.16005      2.30572         0.164751     -0.005052     -0.104102
      1.06958      7.21918      0.43811         0.284457     -0.392608     -0.060406
      0.82605      6.73003      4.18974         0.186745     -0.070922      0.136623
      6.08311      0.45107      2.34324         0.181824      0.038328      0.297165
      4.78703      8.11402      0.43811         0.347099      0.332070      0.154441
      4.60724      8.47588      4.24639        -0.217878     -0.050158     -0.146851
      2.40396     14.86344      2.33683        -0.009717      0.137677      0.293906
      2.71433     10.43072      0.43811         0.429848      0.534583      0.310102
      3.00321     12.33445      5.02011        -0.949233     -0.156223      0.464661
      4.68775     12.59817      2.35375         0.073053      0.028026     -0.419892
      6.43178      4.90248      0.43811         0.468180     -0.458218      0.135673
      6.69285      2.93410      5.01030        -0.529827      0.490649      0.301704
      0.97023      2.73833      2.32846         0.090320     -0.163385     -0.276039
      3.54745      5.24643      2.58397         0.114388      0.010302      0.070715
      3.75909      2.19525      0.43811        -0.656579     -0.538030     -0.871404
      2.79788      1.64573      5.48291         0.111472      0.052638     -0.133866
      7.27722     10.04271      2.62348         0.061555      0.075310     -0.051248
      0.04164     13.13795      0.43811        -0.669840      0.537765     -0.847438
     -0.91303     13.76678      5.42932         0.127374     -0.228368     -0.029229
 -----------------------------------------------------------------------------------
    total drift:                                0.001336     -0.000164      0.014711


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.76751183 eV

  energy  without entropy=     -190.23297632  energy(sigma->0) =     -190.58933333
 
 d Force =-0.5369294E-01[-0.389E+00, 0.282E+00]  d Energy =-0.3616728E-01-0.175E-01
 d Force =-0.8322555E+02[-0.881E+02,-0.784E+02]  d Ewald  =-0.8315601E+02-0.695E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0256: real time      0.0256


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.48500     -0.29561      2.03700
     -0.29561    -11.97429      0.39750
      2.03700      0.39750     -6.54923
  FORCES: max atom, RMS     1.172087    0.465574
  FORCE total and by dimension    2.550055    1.153985
  Stress total and by dimension   15.845840   11.974287


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0050: real time      0.0075
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1953: real time      0.1953
     LOOP+:  cpu time    124.6502: real time    124.9163


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0209
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.0367: real time      2.0370
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1084: real time      2.1093

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.4000979E+00  (-0.7488985E+01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3834717 magnetization 

 Broyden mixing:
  rms(total) = 0.48991E+00    rms(broyden)= 0.48982E+00
  rms(prec ) = 0.51742E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11418.09413346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06681857
  PAW double counting   =     19599.76332816   -19268.85657216
  entropy T*S    EENTRO =        -0.53632935
  eigenvalues    EBANDS =     -2259.61164488
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.36740693 eV

  energy without entropy =     -189.83107758  energy(sigma->0) =     -190.18863048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8564: real time      2.8575
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9259: real time      2.9280

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.5066732E+01  (-0.2245871E+01)
 number of electron     252.0000007 magnetization 
 augmentation part      -26.5035234 magnetization 

 Broyden mixing:
  rms(total) = 0.56152E+01    rms(broyden)= 0.56150E+01
  rms(prec ) = 0.75464E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0277
  0.0277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11415.93961766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.02836972
  PAW double counting   =     19634.14653501   -19303.14100426
  entropy T*S    EENTRO =        -0.08146926
  eigenvalues    EBANDS =     -2267.34807901
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -195.43413927 eV

  energy without entropy =     -195.35267001  energy(sigma->0) =     -195.40698285


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1245: real time      3.1250
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1941: real time      3.1949

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.2977967E+01  (-0.2637837E+01)
 number of electron     252.0000004 magnetization 
 augmentation part      -27.4077101 magnetization 

 Broyden mixing:
  rms(total) = 0.29809E+01    rms(broyden)= 0.29805E+01
  rms(prec ) = 0.40111E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0385
  0.0517  0.0252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11415.41880201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05036091
  PAW double counting   =     19634.71434071   -19303.86731857
  entropy T*S    EENTRO =        -0.34582340
  eigenvalues    EBANDS =     -2264.49005565
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.45617181 eV

  energy without entropy =     -192.11034842  energy(sigma->0) =     -192.34089735


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0229
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      3.2510: real time      3.2517
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.3223: real time      3.3254

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.1149807E+01  (-0.1720702E+01)
 number of electron     252.0000014 magnetization 
 augmentation part      -27.9218122 magnetization 

 Broyden mixing:
  rms(total) = 0.15252E+01    rms(broyden)= 0.15246E+01
  rms(prec ) = 0.20242E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0729
  0.1608  0.0290  0.0290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11417.07834985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05146408
  PAW double counting   =     19634.70000755   -19303.85115831
  entropy T*S    EENTRO =        -0.38408452
  eigenvalues    EBANDS =     -2261.64537004
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.30636490 eV

  energy without entropy =     -190.92228038  energy(sigma->0) =     -191.17833673


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0067: real time      3.0072
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0783: real time      3.0793

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.1850683E+00  (-0.1336634E+01)
 number of electron     252.0000009 magnetization 
 augmentation part      -27.6809076 magnetization 

 Broyden mixing:
  rms(total) = 0.16243E+01    rms(broyden)= 0.16239E+01
  rms(prec ) = 0.22327E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1451
  0.4759  0.0372  0.0337  0.0337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11418.23161036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06173576
  PAW double counting   =     19633.17774606   -19302.43349986
  entropy T*S    EENTRO =        -0.38212308
  eigenvalues    EBANDS =     -2260.58480790
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.49143320 eV

  energy without entropy =     -191.10931012  energy(sigma->0) =     -191.36405884


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9354: real time      2.9390
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0054: real time      3.0092

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.8659946E+00  (-0.1750692E+01)
 number of electron     252.0000004 magnetization 
 augmentation part      -27.8615519 magnetization 

 Broyden mixing:
  rms(total) = 0.31020E+01    rms(broyden)= 0.31018E+01
  rms(prec ) = 0.40967E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1386
  0.5565  0.0384  0.0384  0.0299  0.0299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11419.60752239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.10740418
  PAW double counting   =     19630.04222851   -19299.69148071
  entropy T*S    EENTRO =        -0.11208157
  eigenvalues    EBANDS =     -2259.99710203
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.35742782 eV

  energy without entropy =     -192.24534625  energy(sigma->0) =     -192.32006730


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8733: real time      2.8735
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9444: real time      2.9449

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.6081796E+00  (-0.1485445E+01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.0302479 magnetization 

 Broyden mixing:
  rms(total) = 0.25017E+01    rms(broyden)= 0.25015E+01
  rms(prec ) = 0.33402E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1396
  0.6553  0.0441  0.0441  0.0302  0.0302  0.0334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11420.72083384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12757316
  PAW double counting   =     19628.71979129   -19298.52890159
  entropy T*S    EENTRO =        -0.32314908
  eigenvalues    EBANDS =     -2257.92485431
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.74924817 eV

  energy without entropy =     -191.42609909  energy(sigma->0) =     -191.64153181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8085: real time      2.8204
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0596: real time      0.0616
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8945: real time      2.9086

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.2521904E+00  (-0.1204577E+01)
 number of electron     252.0000008 magnetization 
 augmentation part      -28.4439309 magnetization 

 Broyden mixing:
  rms(total) = 0.16926E+01    rms(broyden)= 0.16923E+01
  rms(prec ) = 0.22562E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1298
  0.6782  0.0526  0.0526  0.0337  0.0337  0.0290  0.0290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11421.68281772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.14428643
  PAW double counting   =     19626.82298165   -19296.75156247
  entropy T*S    EENTRO =        -0.32736492
  eigenvalues    EBANDS =     -2256.60370697
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.49705781 eV

  energy without entropy =     -191.16969289  energy(sigma->0) =     -191.38793617


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0228: real time      0.0236
    SETDIJ:  cpu time      0.0060: real time      0.0063
     EDDAV:  cpu time      2.8986: real time      2.9126
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9739: real time      2.9889

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.2256152E+00  (-0.5005361E+00)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.6532191 magnetization 

 Broyden mixing:
  rms(total) = 0.16268E+01    rms(broyden)= 0.16266E+01
  rms(prec ) = 0.22099E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1176
  0.6773  0.0501  0.0501  0.0469  0.0317  0.0317  0.0265  0.0265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11421.21832902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.14514449
  PAW double counting   =     19625.13638452   -19295.09577380
  entropy T*S    EENTRO =        -0.34638415
  eigenvalues    EBANDS =     -2256.79361079
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.27144256 eV

  energy without entropy =     -190.92505841  energy(sigma->0) =     -191.15598118


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8786: real time      2.8840
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9485: real time      2.9543

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.2245082E+00  (-0.2253258E+00)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.8507684 magnetization 

 Broyden mixing:
  rms(total) = 0.10295E+01    rms(broyden)= 0.10293E+01
  rms(prec ) = 0.13802E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1128
  0.6696  0.0957  0.0534  0.0534  0.0316  0.0316  0.0298  0.0298  0.0200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11420.59549424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.14249953
  PAW double counting   =     19624.10135119   -19294.04467209
  entropy T*S    EENTRO =        -0.37368065
  eigenvalues    EBANDS =     -2257.17806425
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04693431 eV

  energy without entropy =     -190.67325367  energy(sigma->0) =     -190.92237410


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0211
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9160: real time      2.9370
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9884: real time      3.0097

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.2364401E-01  (-0.2353666E+00)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.9388261 magnetization 

 Broyden mixing:
  rms(total) = 0.78930E+00    rms(broyden)= 0.78910E+00
  rms(prec ) = 0.11047E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1283
  0.5320  0.4486  0.0599  0.0599  0.0346  0.0346  0.0310  0.0310  0.0313  0.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11419.55075161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.13380967
  PAW double counting   =     19622.29135233   -19292.18286586
  entropy T*S    EENTRO =        -0.34754502
  eigenvalues    EBANDS =     -2258.31570402
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.07057832 eV

  energy without entropy =     -190.72303330  energy(sigma->0) =     -190.95472998


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8122: real time      2.8708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8823: real time      2.9414

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.3378991E-01  (-0.1563429E+00)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4242004 magnetization 

 Broyden mixing:
  rms(total) = 0.92246E+00    rms(broyden)= 0.92231E+00
  rms(prec ) = 0.12193E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1259
  0.5175  0.5175  0.0634  0.0634  0.0346  0.0346  0.0318  0.0318  0.0387  0.0324
  0.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11416.51593073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.08393518
  PAW double counting   =     19612.74500570   -19282.33564505
  entropy T*S    EENTRO =        -0.45554795
  eigenvalues    EBANDS =     -2261.45973176
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.03678842 eV

  energy without entropy =     -190.58124047  energy(sigma->0) =     -190.88493910


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9333: real time      2.9384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0029: real time      3.0084

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.1253990E+00  (-0.1095807E+00)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.5163486 magnetization 

 Broyden mixing:
  rms(total) = 0.53153E+00    rms(broyden)= 0.53131E+00
  rms(prec ) = 0.70686E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1254
  0.5265  0.5265  0.1024  0.0596  0.0596  0.0505  0.0344  0.0344  0.0308  0.0308
  0.0303  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11416.16567620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.07608795
  PAW double counting   =     19610.43894479   -19279.98219416
  entropy T*S    EENTRO =        -0.47223587
  eigenvalues    EBANDS =     -2261.70744211
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.91138942 eV

  energy without entropy =     -190.43915355  energy(sigma->0) =     -190.75397746


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8403: real time      2.8408
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9122: real time      2.9130

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.9412780E-03  (-0.6474637E-01)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.3790656 magnetization 

 Broyden mixing:
  rms(total) = 0.49004E+00    rms(broyden)= 0.48991E+00
  rms(prec ) = 0.63693E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2102
  0.9620  0.9620  0.4145  0.0595  0.0595  0.0472  0.0472  0.0344  0.0344  0.0311
  0.0311  0.0303  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11415.49796505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06804484
  PAW double counting   =     19608.29471119   -19277.79678956
  entropy T*S    EENTRO =        -0.52909166
  eigenvalues    EBANDS =     -2262.35236665
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.91233070 eV

  energy without entropy =     -190.38323904  energy(sigma->0) =     -190.73596681


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5985: real time      2.5987
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6703: real time      2.6709

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3808027E-01  (-0.3575263E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3069944 magnetization 

 Broyden mixing:
  rms(total) = 0.23623E+00    rms(broyden)= 0.23612E+00
  rms(prec ) = 0.29862E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2496
  1.1397  1.1397  0.4103  0.4103  0.0595  0.0595  0.0473  0.0473  0.0344  0.0344
  0.0311  0.0311  0.0302  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.34618056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.03448518
  PAW double counting   =     19593.23089431   -19262.48607415
  entropy T*S    EENTRO =        -0.53424875
  eigenvalues    EBANDS =     -2263.67425264
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.87425043 eV

  energy without entropy =     -190.34000168  energy(sigma->0) =     -190.69616751


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9337: real time      2.9343
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0048: real time      3.0058

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.8729224E-01  (-0.6184678E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.1857159 magnetization 

 Broyden mixing:
  rms(total) = 0.82678E+00    rms(broyden)= 0.82663E+00
  rms(prec ) = 0.10911E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2874
  1.4484  1.4484  0.4914  0.4914  0.0595  0.0595  0.0474  0.0474  0.0344  0.0344
  0.0311  0.0311  0.0198  0.0302  0.0365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11413.90281106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.02690808
  PAW double counting   =     19586.24157277   -19255.45256900
  entropy T*S    EENTRO =        -0.51091739
  eigenvalues    EBANDS =     -2264.26485226
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96154267 eV

  energy without entropy =     -190.45062528  energy(sigma->0) =     -190.79123687


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0205
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9006: real time      2.9007
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9719: real time      2.9724

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.7186284E-01  (-0.9698582E-01)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.1453340 magnetization 

 Broyden mixing:
  rms(total) = 0.35543E+00    rms(broyden)= 0.35514E+00
  rms(prec ) = 0.48076E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3370
  1.6749  1.6749  0.6167  0.6167  0.3776  0.0595  0.0595  0.0474  0.0474  0.0344
  0.0344  0.0311  0.0311  0.0198  0.0302  0.0359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11413.43190220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.00975477
  PAW double counting   =     19572.83931143   -19241.91947953
  entropy T*S    EENTRO =        -0.55181993
  eigenvalues    EBANDS =     -2264.73667057
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.88967983 eV

  energy without entropy =     -190.33785990  energy(sigma->0) =     -190.70573985


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6129: real time      2.6135
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.6843: real time      2.6851

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.5617638E-02  (-0.2090620E-01)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.2431279 magnetization 

 Broyden mixing:
  rms(total) = 0.27566E+00    rms(broyden)= 0.27561E+00
  rms(prec ) = 0.35487E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4032
  2.4256  1.6589  0.7043  0.7043  0.4649  0.4649  0.0595  0.0595  0.0474  0.0474
  0.0344  0.0344  0.0311  0.0311  0.0198  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11413.60663883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.01656761
  PAW double counting   =     19561.00889597   -19230.12446365
  entropy T*S    EENTRO =        -0.54386863
  eigenvalues    EBANDS =     -2264.53568085
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.88406219 eV

  energy without entropy =     -190.34019356  energy(sigma->0) =     -190.70277265


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8777: real time      2.8779
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9479: real time      2.9484

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.3979668E-02  (-0.9095531E-02)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.2297276 magnetization 

 Broyden mixing:
  rms(total) = 0.30904E+00    rms(broyden)= 0.30902E+00
  rms(prec ) = 0.40651E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4862
  3.6427  1.3629  0.8562  0.8562  0.5964  0.5964  0.4101  0.0595  0.0595  0.0474
  0.0474  0.0344  0.0344  0.0311  0.0311  0.0198  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11413.58689512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.01839951
  PAW double counting   =     19543.35577203   -19212.40970466
  entropy T*S    EENTRO =        -0.55136805
  eigenvalues    EBANDS =     -2264.61537177
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.88804186 eV

  energy without entropy =     -190.33667381  energy(sigma->0) =     -190.70425251


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9584: real time      2.9618
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0460: real time      0.0460
    MIXING:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0313: real time      3.0351

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.9843465E-02  (-0.5339565E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.2723985 magnetization 

 Broyden mixing:
  rms(total) = 0.20194E+00    rms(broyden)= 0.20191E+00
  rms(prec ) = 0.26664E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5276
  4.0881  1.2277  1.0367  1.0367  0.6429  0.6429  0.4763  0.4422  0.0595  0.0595
  0.0474  0.0474  0.0344  0.0344  0.0311  0.0311  0.0198  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11413.77321398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.02737053
  PAW double counting   =     19527.97918625   -19197.03153465
  entropy T*S    EENTRO =        -0.55409189
  eigenvalues    EBANDS =     -2264.42704084
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.87819839 eV

  energy without entropy =     -190.32410651  energy(sigma->0) =     -190.69350110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7775: real time      2.7777
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8479: real time      2.8485

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.5366488E-02  (-0.2813342E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3190527 magnetization 

 Broyden mixing:
  rms(total) = 0.13675E+00    rms(broyden)= 0.13673E+00
  rms(prec ) = 0.17615E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5678
  4.4284  1.2465  1.2465  1.0796  0.7032  0.7032  0.5489  0.5489  0.4192  0.0595
  0.0595  0.0474  0.0474  0.0344  0.0344  0.0311  0.0311  0.0198  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.00172742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.03586885
  PAW double counting   =     19522.26486762   -19191.34529906
  entropy T*S    EENTRO =        -0.54333167
  eigenvalues    EBANDS =     -2264.18433642
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.87283191 eV

  energy without entropy =     -190.32950023  energy(sigma->0) =     -190.69172135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9040: real time      2.9047
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0459: real time      0.0459
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9769: real time      2.9780

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.2174085E-02  (-0.1098054E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3352017 magnetization 

 Broyden mixing:
  rms(total) = 0.97351E-01    rms(broyden)= 0.97344E-01
  rms(prec ) = 0.12549E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5947
  4.4668  1.4452  1.4452  1.0339  0.7735  0.7735  0.6001  0.6001  0.4914  0.4289
  0.0595  0.0595  0.0474  0.0474  0.0344  0.0344  0.0311  0.0311  0.0198  0.0302
  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.23419717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04130419
  PAW double counting   =     19519.06197255   -19188.16578907
  entropy T*S    EENTRO =        -0.54369216
  eigenvalues    EBANDS =     -2263.93138235
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.87065782 eV

  energy without entropy =     -190.32696566  energy(sigma->0) =     -190.68942710


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8573: real time      2.8575
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9284: real time      2.9290

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.1062529E-02  (-0.7452364E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3481996 magnetization 

 Broyden mixing:
  rms(total) = 0.64242E-01    rms(broyden)= 0.64234E-01
  rms(prec ) = 0.83342E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  4.4728  1.6939  1.6939  1.0294  0.8776  0.8776  0.6590  0.6590  0.5386  0.5386
  0.4225  0.0595  0.0595  0.0474  0.0474  0.0344  0.0344  0.0311  0.0311  0.0198
  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.37014691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04396033
  PAW double counting   =     19518.69500823   -19187.82159595
  entropy T*S    EENTRO =        -0.54148122
  eigenvalues    EBANDS =     -2263.77646596
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.86959529 eV

  energy without entropy =     -190.32811407  energy(sigma->0) =     -190.68910155


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7783: real time      2.7788
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8497: real time      2.8506

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.3394267E-03  (-0.4269431E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3511069 magnetization 

 Broyden mixing:
  rms(total) = 0.43974E-01    rms(broyden)= 0.43967E-01
  rms(prec ) = 0.57176E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6793
  4.4638  1.9939  1.9939  1.0522  1.0522  1.0518  0.7191  0.7191  0.6182  0.6182
  0.4850  0.4253  0.0595  0.0595  0.0474  0.0474  0.0344  0.0344  0.0311  0.0311
  0.0198  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.39433227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04397938
  PAW double counting   =     19518.74567831   -19187.88619504
  entropy T*S    EENTRO =        -0.54113832
  eigenvalues    EBANDS =     -2263.73837412
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.86925586 eV

  energy without entropy =     -190.32811755  energy(sigma->0) =     -190.68887643


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0215
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6603: real time      2.6606
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7308: real time      2.7326

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1495991E-03  (-0.3065240E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3639068 magnetization 

 Broyden mixing:
  rms(total) = 0.23272E-01    rms(broyden)= 0.23264E-01
  rms(prec ) = 0.30012E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7209
  4.4485  2.3427  2.3427  1.1635  1.1635  1.0857  0.7547  0.7547  0.6647  0.6647
  0.5851  0.4248  0.4750  0.0595  0.0595  0.0474  0.0474  0.0344  0.0344  0.0311
  0.0311  0.0198  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.47748609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04438682
  PAW double counting   =     19518.90217135   -19188.05938305
  entropy T*S    EENTRO =        -0.53897483
  eigenvalues    EBANDS =     -2263.64094666
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.86910627 eV

  energy without entropy =     -190.33013143  energy(sigma->0) =     -190.68944799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0205
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.2000: real time      2.2002
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0436
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.2702: real time      2.2710

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.1153751E-03  (-0.1783174E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3594401 magnetization 

 Broyden mixing:
  rms(total) = 0.21769E-01    rms(broyden)= 0.21765E-01
  rms(prec ) = 0.29022E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7543
  4.4578  2.5285  2.5285  1.2703  1.2703  1.1898  0.8221  0.8221  0.7062  0.7062
  0.6172  0.6172  0.4253  0.4643  0.0595  0.0595  0.0474  0.0474  0.0344  0.0344
  0.0311  0.0311  0.0198  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.45062986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04232917
  PAW double counting   =     19519.08033111   -19188.23913705
  entropy T*S    EENTRO =        -0.54081691
  eigenvalues    EBANDS =     -2263.66242429
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.86922164 eV

  energy without entropy =     -190.32840473  energy(sigma->0) =     -190.68894934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.8006: real time      1.8007
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8722: real time      1.8726

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3265506E-04  (-0.9455444E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3612594 magnetization 

 Broyden mixing:
  rms(total) = 0.16897E-01    rms(broyden)= 0.16894E-01
  rms(prec ) = 0.22462E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  4.4852  2.5130  2.5130  1.3961  1.3961  1.3582  0.9295  0.9295  0.7206  0.7206
  0.6547  0.6547  0.5518  0.4254  0.4554  0.0595  0.0595  0.0474  0.0474  0.0344
  0.0344  0.0311  0.0311  0.0198  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.42171663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04085452
  PAW double counting   =     19519.05044006   -19188.20958468
  entropy T*S    EENTRO =        -0.54034400
  eigenvalues    EBANDS =     -2263.69002976
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.86925430 eV

  energy without entropy =     -190.32891029  energy(sigma->0) =     -190.68913963


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7171: real time      1.7200
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7892: real time      1.7923

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1321005E-04  (-0.5917375E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3650893 magnetization 

 Broyden mixing:
  rms(total) = 0.88604E-02    rms(broyden)= 0.88569E-02
  rms(prec ) = 0.11668E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  4.6126  2.7963  2.7963  1.5472  1.5472  1.2155  0.9565  0.9565  0.7254  0.7254
  0.6560  0.6560  0.5780  0.5780  0.4255  0.4559  0.0595  0.0595  0.0474  0.0474
  0.0344  0.0344  0.0311  0.0311  0.0198  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.42362195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04045866
  PAW double counting   =     19518.98321380   -19188.14369949
  entropy T*S    EENTRO =        -0.53934079
  eigenvalues    EBANDS =     -2263.68737749
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.86924109 eV

  energy without entropy =     -190.32990029  energy(sigma->0) =     -190.68946082


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6390: real time      1.6403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7095: real time      1.7111

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1658080E-04  (-0.2706672E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3648954 magnetization 

 Broyden mixing:
  rms(total) = 0.81114E-02    rms(broyden)= 0.81106E-02
  rms(prec ) = 0.10797E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8234
  4.7301  2.8728  2.8728  1.6343  1.6343  1.2606  1.0075  1.0075  0.7658  0.7658
  0.7232  0.7232  0.6239  0.6239  0.5101  0.4257  0.4436  0.0595  0.0595  0.0474
  0.0474  0.0344  0.0344  0.0311  0.0311  0.0198  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.42048051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04003233
  PAW double counting   =     19518.93353175   -19188.09260601
  entropy T*S    EENTRO =        -0.53960017
  eigenvalues    EBANDS =     -2263.69126125
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.86925767 eV

  energy without entropy =     -190.32965750  energy(sigma->0) =     -190.68939094


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0222: real time      0.0225
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6585: real time      1.6623
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7311: real time      1.7353

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.5948539E-05  (-0.1913665E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3671198 magnetization 

 Broyden mixing:
  rms(total) = 0.53059E-02    rms(broyden)= 0.53043E-02
  rms(prec ) = 0.71845E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8326
  4.7398  3.0510  3.0510  1.6551  1.6551  1.2085  1.0509  1.0509  0.8354  0.8354
  0.7222  0.7222  0.6369  0.6369  0.5562  0.4688  0.4243  0.4149  0.0595  0.0595
  0.0474  0.0474  0.0344  0.0344  0.0311  0.0311  0.0198  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.44050854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04041546
  PAW double counting   =     19518.86129902   -19188.02173525
  entropy T*S    EENTRO =        -0.53927401
  eigenvalues    EBANDS =     -2263.67058648
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.86926362 eV

  energy without entropy =     -190.32998960  energy(sigma->0) =     -190.68950561


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6380: real time      1.6381
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7090: real time      1.7094

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.7829291E-05  (-0.1166111E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3668606 magnetization 

 Broyden mixing:
  rms(total) = 0.40433E-02    rms(broyden)= 0.40427E-02
  rms(prec ) = 0.53706E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8516
  4.5940  3.0249  3.0249  1.7036  1.7036  1.6358  1.1515  1.1515  0.9119  0.9119
  0.7315  0.7315  0.6773  0.6773  0.6055  0.6055  0.4651  0.4252  0.3834  0.0595
  0.0595  0.0474  0.0474  0.0344  0.0344  0.0311  0.0311  0.0198  0.0302  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.44220064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04040622
  PAW double counting   =     19518.84284168   -19188.00251670
  entropy T*S    EENTRO =        -0.53943629
  eigenvalues    EBANDS =     -2263.66949190
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.86927144 eV

  energy without entropy =     -190.32983515  energy(sigma->0) =     -190.68945935


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0207
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.6761: real time      1.6828
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7021: real time      1.7091

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.6068309E-05  (-0.9026841E-05)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3668606 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5384.27176502
  -Hartree energ DENC   =    -11414.45250554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04067362
  PAW double counting   =     19518.81747702   -19187.97749715
  entropy T*S    EENTRO =        -0.53952530
  eigenvalues    EBANDS =     -2263.65902635
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.86927751 eV

  energy without entropy =     -190.32975222  energy(sigma->0) =     -190.68943575


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8592       2 -81.8595       3 -81.8115       4 -81.8642       5 -81.8665
       6 -81.8158       7 -81.7713       8 -81.7629       9 -81.8207      10 -81.7719
      11 -81.7876      12 -81.8367      13 -88.5636      14 -88.6202      15 -89.5789
      16 -88.5068      17 -88.6139      18 -89.5777      19 -88.4947      20 -88.7433
      21 -89.4620      22 -88.5371      23 -88.7256      24 -89.5033      25 -89.1285
      26 -88.9197      27 -88.6843      28 -89.0807      29 -88.9121      30 -88.6398
 
 
 
 E-fermi :   2.6085     XC(G=0):  -6.8189     alpha+bet : -7.7536

 Fermi energy:         2.6085490878

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6544      2.00000
      2     -32.6273      2.00000
      3     -32.6190      2.00000
      4     -32.6117      2.00000
      5     -32.5810      2.00000
      6     -32.5481      2.00000
      7     -32.3713      2.00000
      8     -32.3246      2.00000
      9     -32.3214      2.00000
     10     -32.2851      2.00000
     11     -32.2496      2.00000
     12     -32.1869      2.00000
     13     -16.0176      2.00000
     14     -15.9560      2.00000
     15     -15.9380      2.00000
     16     -15.8968      2.00000
     17     -15.7724      2.00000
     18     -15.7400      2.00000
     19     -15.7352      2.00000
     20     -15.7064      2.00000
     21     -15.6803      2.00000
     22     -15.6712      2.00000
     23     -15.6316      2.00000
     24     -15.5765      2.00000
     25     -15.5570      2.00000
     26     -15.5478      2.00000
     27     -15.5080      2.00000
     28     -15.4957      2.00000
     29     -15.4825      2.00000
     30     -15.4721      2.00000
     31     -15.4260      2.00000
     32     -15.4162      2.00000
     33     -15.3310      2.00000
     34     -15.3234      2.00000
     35     -15.3117      2.00000
     36     -15.2931      2.00000
     37     -15.2654      2.00000
     38     -15.2463      2.00000
     39     -15.2378      2.00000
     40     -15.2255      2.00000
     41     -15.1913      2.00000
     42     -15.1677      2.00000
     43     -15.1510      2.00000
     44     -15.0966      2.00000
     45     -15.0555      2.00000
     46     -15.0101      2.00000
     47     -14.9895      2.00000
     48     -14.8394      2.00000
     49     -10.5414      2.00000
     50     -10.3357      2.00000
     51     -10.2418      2.00000
     52     -10.1598      2.00000
     53      -9.9558      2.00000
     54      -9.8276      2.00000
     55      -9.6831      2.00000
     56      -9.6503      2.00000
     57      -9.6154      2.00000
     58      -9.5243      2.00000
     59      -9.4743      2.00000
     60      -9.3437      2.00000
     61      -9.3383      2.00000
     62      -9.1756      2.00000
     63      -9.1307      2.00000
     64      -9.1090      2.00000
     65      -8.9089      2.00000
     66      -8.8487      2.00000
     67      -2.4299      2.00000
     68      -2.3101      2.00000
     69      -2.1467      2.00000
     70      -2.0638      2.00000
     71      -1.9964      2.00000
     72      -1.8574      2.00000
     73      -1.6953      2.00000
     74      -1.6289      2.00000
     75      -1.5904      2.00000
     76      -1.5765      2.00000
     77      -1.4520      2.00000
     78      -1.3856      2.00000
     79      -1.2877      2.00000
     80      -1.1173      2.00000
     81      -1.0658      2.00000
     82      -1.0214      2.00000
     83      -1.0184      2.00000
     84      -0.9260      2.00000
     85      -0.9051      2.00000
     86      -0.8453      2.00000
     87      -0.8026      2.00000
     88      -0.7042      2.00000
     89      -0.6799      2.00000
     90      -0.6343      2.00000
     91      -0.5964      2.00000
     92      -0.5620      2.00000
     93      -0.5039      2.00000
     94      -0.4510      2.00000
     95      -0.4273      2.00000
     96      -0.3764      2.00000
     97      -0.2684      2.00000
     98      -0.2424      2.00000
     99      -0.2204      2.00000
    100      -0.1866      2.00000
    101      -0.1393      2.00000
    102      -0.0767      2.00000
    103       0.0534      2.00000
    104       0.0971      2.00000
    105       0.1240      2.00000
    106       0.1485      2.00000
    107       0.1679      2.00000
    108       0.1999      2.00000
    109       0.2172      2.00000
    110       0.2945      2.00000
    111       0.3172      2.00000
    112       0.3813      2.00000
    113       0.4571      2.00000
    114       0.4736      2.00000
    115       0.5136      2.00000
    116       0.5550      2.00000
    117       0.7084      2.00000
    118       0.7718      2.00000
    119       1.1863      2.00000
    120       1.2861      2.00000
    121       2.3705      2.07053
    122       2.5710      1.31125
    123       2.5784      1.25159
    124       2.6045      1.03420
    125       2.6153      0.94291
    126       2.6548      0.61982
    127       2.6633      0.55566
    128       2.6706      0.50199
    129       2.6745      0.47389
    130       2.6778      0.45140
    131       2.6896      0.37282
    132       2.7011      0.30233
    133       2.7039      0.28603
    134       2.7074      0.26594
    135       2.7085      0.26002
    136       2.7151      0.22468
    137       2.7203      0.19870
    138       2.7233      0.18435
    139       2.7288      0.15864
    140       2.7338      0.13708
    141       2.7416      0.10582
    142       2.7447      0.09396
    143       2.7498      0.07593
    144       2.7554      0.05734
    145       2.7597      0.04423
    146       2.7614      0.03934
    147       2.7703      0.01543
    148       2.7731      0.00871
    149       2.7784     -0.00317
    150       2.7811     -0.00878
    151       2.7831     -0.01282
    152       2.7865     -0.01916

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6503      2.00000
      2     -32.6298      2.00000
      3     -32.6194      2.00000
      4     -32.6131      2.00000
      5     -32.5810      2.00000
      6     -32.5482      2.00000
      7     -32.3699      2.00000
      8     -32.3248      2.00000
      9     -32.3215      2.00000
     10     -32.2866      2.00000
     11     -32.2458      2.00000
     12     -32.1908      2.00000
     13     -16.0054      2.00000
     14     -15.9546      2.00000
     15     -15.9399      2.00000
     16     -15.9077      2.00000
     17     -15.7616      2.00000
     18     -15.7290      2.00000
     19     -15.7213      2.00000
     20     -15.6907      2.00000
     21     -15.6833      2.00000
     22     -15.6215      2.00000
     23     -15.6010      2.00000
     24     -15.5816      2.00000
     25     -15.5639      2.00000
     26     -15.5360      2.00000
     27     -15.5248      2.00000
     28     -15.4972      2.00000
     29     -15.4806      2.00000
     30     -15.4715      2.00000
     31     -15.4222      2.00000
     32     -15.3947      2.00000
     33     -15.3539      2.00000
     34     -15.3235      2.00000
     35     -15.3020      2.00000
     36     -15.2892      2.00000
     37     -15.2724      2.00000
     38     -15.2574      2.00000
     39     -15.2416      2.00000
     40     -15.2282      2.00000
     41     -15.2040      2.00000
     42     -15.1747      2.00000
     43     -15.1436      2.00000
     44     -15.1092      2.00000
     45     -15.0773      2.00000
     46     -15.0391      2.00000
     47     -14.9941      2.00000
     48     -14.9002      2.00000
     49     -10.4747      2.00000
     50     -10.3328      2.00000
     51     -10.2195      2.00000
     52     -10.1591      2.00000
     53      -9.9340      2.00000
     54      -9.8408      2.00000
     55      -9.6796      2.00000
     56      -9.6439      2.00000
     57      -9.5756      2.00000
     58      -9.4909      2.00000
     59      -9.4385      2.00000
     60      -9.3742      2.00000
     61      -9.3350      2.00000
     62      -9.2143      2.00000
     63      -9.1614      2.00000
     64      -9.1452      2.00000
     65      -8.9350      2.00000
     66      -8.8764      2.00000
     67      -2.4111      2.00000
     68      -2.3726      2.00000
     69      -2.0782      2.00000
     70      -2.0584      2.00000
     71      -2.0140      2.00000
     72      -1.8183      2.00000
     73      -1.7459      2.00000
     74      -1.6858      2.00000
     75      -1.6176      2.00000
     76      -1.5571      2.00000
     77      -1.4439      2.00000
     78      -1.3554      2.00000
     79      -1.2454      2.00000
     80      -1.1862      2.00000
     81      -1.1295      2.00000
     82      -1.0757      2.00000
     83      -1.0485      2.00000
     84      -1.0170      2.00000
     85      -0.8853      2.00000
     86      -0.8420      2.00000
     87      -0.7438      2.00000
     88      -0.7203      2.00000
     89      -0.6758      2.00000
     90      -0.6624      2.00000
     91      -0.6275      2.00000
     92      -0.5443      2.00000
     93      -0.4979      2.00000
     94      -0.4693      2.00000
     95      -0.3924      2.00000
     96      -0.3628      2.00000
     97      -0.2860      2.00000
     98      -0.2332      2.00000
     99      -0.1856      2.00000
    100      -0.1684      2.00000
    101      -0.1235      2.00000
    102      -0.0711      2.00000
    103      -0.0133      2.00000
    104       0.0540      2.00000
    105       0.1069      2.00000
    106       0.1359      2.00000
    107       0.1466      2.00000
    108       0.2223      2.00000
    109       0.2273      2.00000
    110       0.2897      2.00000
    111       0.3119      2.00000
    112       0.4105      2.00000
    113       0.4624      2.00000
    114       0.5119      2.00000
    115       0.6109      2.00000
    116       0.6347      2.00000
    117       0.7394      2.00000
    118       0.8318      2.00000
    119       1.1424      2.00000
    120       1.2459      2.00000
    121       2.4475      1.98286
    122       2.5507      1.46758
    123       2.5663      1.34915
    124       2.6174      0.92540
    125       2.6268      0.84641
    126       2.6490      0.66540
    127       2.6634      0.55489
    128       2.6654      0.53981
    129       2.6697      0.50827
    130       2.6844      0.40643
    131       2.6912      0.36229
    132       2.6995      0.31180
    133       2.7039      0.28606
    134       2.7072      0.26719
    135       2.7118      0.24227
    136       2.7175      0.21262
    137       2.7201      0.19984
    138       2.7263      0.17035
    139       2.7299      0.15404
    140       2.7344      0.13468
    141       2.7404      0.11037
    142       2.7441      0.09610
    143       2.7477      0.08334
    144       2.7531      0.06490
    145       2.7563      0.05471
    146       2.7590      0.04645
    147       2.7647      0.03009
    148       2.7701      0.01594
    149       2.7718      0.01188
    150       2.7739      0.00693
    151       2.7795     -0.00544
    152       2.7855     -0.01733

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6432      2.00000
      2     -32.6354      2.00000
      3     -32.6197      2.00000
      4     -32.6142      2.00000
      5     -32.5809      2.00000
      6     -32.5481      2.00000
      7     -32.3683      2.00000
      8     -32.3250      2.00000
      9     -32.3215      2.00000
     10     -32.2880      2.00000
     11     -32.2413      2.00000
     12     -32.1954      2.00000
     13     -15.9863      2.00000
     14     -15.9704      2.00000
     15     -15.9311      2.00000
     16     -15.9170      2.00000
     17     -15.7415      2.00000
     18     -15.7346      2.00000
     19     -15.7049      2.00000
     20     -15.6977      2.00000
     21     -15.6231      2.00000
     22     -15.6088      2.00000
     23     -15.5983      2.00000
     24     -15.5803      2.00000
     25     -15.5574      2.00000
     26     -15.5458      2.00000
     27     -15.4980      2.00000
     28     -15.4811      2.00000
     29     -15.4786      2.00000
     30     -15.4534      2.00000
     31     -15.4302      2.00000
     32     -15.4093      2.00000
     33     -15.3504      2.00000
     34     -15.3321      2.00000
     35     -15.2968      2.00000
     36     -15.2886      2.00000
     37     -15.2724      2.00000
     38     -15.2664      2.00000
     39     -15.2490      2.00000
     40     -15.2221      2.00000
     41     -15.2090      2.00000
     42     -15.1882      2.00000
     43     -15.1419      2.00000
     44     -15.1276      2.00000
     45     -15.1058      2.00000
     46     -15.0899      2.00000
     47     -14.9869      2.00000
     48     -14.9602      2.00000
     49     -10.3696      2.00000
     50     -10.3660      2.00000
     51     -10.1895      2.00000
     52     -10.1669      2.00000
     53      -9.8993      2.00000
     54      -9.8565      2.00000
     55      -9.6698      2.00000
     56      -9.6650      2.00000
     57      -9.4897      2.00000
     58      -9.4558      2.00000
     59      -9.4329      2.00000
     60      -9.3967      2.00000
     61      -9.2703      2.00000
     62      -9.2671      2.00000
     63      -9.2267      2.00000
     64      -9.2183      2.00000
     65      -8.9585      2.00000
     66      -8.8982      2.00000
     67      -2.4070      2.00000
     68      -2.3833      2.00000
     69      -2.0556      2.00000
     70      -2.0536      2.00000
     71      -1.9285      2.00000
     72      -1.9154      2.00000
     73      -1.7885      2.00000
     74      -1.7714      2.00000
     75      -1.5151      2.00000
     76      -1.5087      2.00000
     77      -1.4530      2.00000
     78      -1.4330      2.00000
     79      -1.2970      2.00000
     80      -1.2726      2.00000
     81      -1.1194      2.00000
     82      -1.1139      2.00000
     83      -0.9963      2.00000
     84      -0.9873      2.00000
     85      -0.9070      2.00000
     86      -0.8933      2.00000
     87      -0.7984      2.00000
     88      -0.7886      2.00000
     89      -0.6324      2.00000
     90      -0.6094      2.00000
     91      -0.5895      2.00000
     92      -0.5547      2.00000
     93      -0.4870      2.00000
     94      -0.4826      2.00000
     95      -0.4252      2.00000
     96      -0.3986      2.00000
     97      -0.2192      2.00000
     98      -0.2167      2.00000
     99      -0.1823      2.00000
    100      -0.1576      2.00000
    101      -0.0837      2.00000
    102      -0.0715      2.00000
    103      -0.0249      2.00000
    104       0.0242      2.00000
    105       0.0663      2.00000
    106       0.1118      2.00000
    107       0.1659      2.00000
    108       0.2008      2.00000
    109       0.2332      2.00000
    110       0.2589      2.00000
    111       0.3507      2.00000
    112       0.3834      2.00000
    113       0.5360      2.00000
    114       0.5573      2.00000
    115       0.6654      2.00000
    116       0.6769      2.00000
    117       0.8173      2.00000
    118       0.8350      2.00000
    119       1.1288      2.00000
    120       1.1930      2.00000
    121       2.5183      1.68449
    122       2.5195      1.67736
    123       2.5986      1.08430
    124       2.6013      1.06167
    125       2.6368      0.76352
    126       2.6434      0.71009
    127       2.6577      0.59750
    128       2.6616      0.56806
    129       2.6760      0.46358
    130       2.6797      0.43825
    131       2.6893      0.37438
    132       2.6911      0.36328
    133       2.6982      0.31955
    134       2.7045      0.28228
    135       2.7112      0.24555
    136       2.7121      0.24083
    137       2.7269      0.16765
    138       2.7290      0.15799
    139       2.7363      0.12660
    140       2.7405      0.11011
    141       2.7418      0.10501
    142       2.7449      0.09348
    143       2.7467      0.08696
    144       2.7505      0.07365
    145       2.7533      0.06410
    146       2.7566      0.05372
    147       2.7591      0.04596
    148       2.7627      0.03566
    149       2.7689      0.01908
    150       2.7713      0.01306
    151       2.7801     -0.00681
    152       2.7863     -0.01881

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6544      2.00000
      2     -32.6273      2.00000
      3     -32.6191      2.00000
      4     -32.6117      2.00000
      5     -32.5810      2.00000
      6     -32.5481      2.00000
      7     -32.3713      2.00000
      8     -32.3246      2.00000
      9     -32.3213      2.00000
     10     -32.2851      2.00000
     11     -32.2496      2.00000
     12     -32.1868      2.00000
     13     -16.0178      2.00000
     14     -15.9551      2.00000
     15     -15.9374      2.00000
     16     -15.8963      2.00000
     17     -15.7601      2.00000
     18     -15.7533      2.00000
     19     -15.7202      2.00000
     20     -15.7052      2.00000
     21     -15.7009      2.00000
     22     -15.6626      2.00000
     23     -15.6574      2.00000
     24     -15.5867      2.00000
     25     -15.5346      2.00000
     26     -15.5248      2.00000
     27     -15.5007      2.00000
     28     -15.4944      2.00000
     29     -15.4768      2.00000
     30     -15.4667      2.00000
     31     -15.4574      2.00000
     32     -15.4296      2.00000
     33     -15.3607      2.00000
     34     -15.3108      2.00000
     35     -15.2966      2.00000
     36     -15.2856      2.00000
     37     -15.2623      2.00000
     38     -15.2473      2.00000
     39     -15.2385      2.00000
     40     -15.2177      2.00000
     41     -15.1904      2.00000
     42     -15.1674      2.00000
     43     -15.1433      2.00000
     44     -15.1012      2.00000
     45     -15.0466      2.00000
     46     -15.0220      2.00000
     47     -14.9949      2.00000
     48     -14.8395      2.00000
     49     -10.5143      2.00000
     50     -10.3695      2.00000
     51     -10.2481      2.00000
     52     -10.1561      2.00000
     53      -9.9550      2.00000
     54      -9.8254      2.00000
     55      -9.6987      2.00000
     56      -9.6653      2.00000
     57      -9.5614      2.00000
     58      -9.5470      2.00000
     59      -9.4389      2.00000
     60      -9.3607      2.00000
     61      -9.3374      2.00000
     62      -9.1950      2.00000
     63      -9.1485      2.00000
     64      -9.0831      2.00000
     65      -8.9075      2.00000
     66      -8.8525      2.00000
     67      -2.4354      2.00000
     68      -2.3001      2.00000
     69      -2.1455      2.00000
     70      -2.0629      2.00000
     71      -1.9750      2.00000
     72      -1.8641      2.00000
     73      -1.7054      2.00000
     74      -1.6902      2.00000
     75      -1.6148      2.00000
     76      -1.4901      2.00000
     77      -1.3716      2.00000
     78      -1.3164      2.00000
     79      -1.2915      2.00000
     80      -1.2775      2.00000
     81      -1.1099      2.00000
     82      -1.0571      2.00000
     83      -0.9846      2.00000
     84      -0.9752      2.00000
     85      -0.9576      2.00000
     86      -0.8245      2.00000
     87      -0.7595      2.00000
     88      -0.7359      2.00000
     89      -0.6711      2.00000
     90      -0.6320      2.00000
     91      -0.5925      2.00000
     92      -0.5486      2.00000
     93      -0.5032      2.00000
     94      -0.4483      2.00000
     95      -0.3523      2.00000
     96      -0.3251      2.00000
     97      -0.2880      2.00000
     98      -0.2787      2.00000
     99      -0.1886      2.00000
    100      -0.1613      2.00000
    101      -0.0451      2.00000
    102      -0.0094      2.00000
    103       0.0256      2.00000
    104       0.0563      2.00000
    105       0.0863      2.00000
    106       0.1133      2.00000
    107       0.1601      2.00000
    108       0.1733      2.00000
    109       0.2117      2.00000
    110       0.2689      2.00000
    111       0.3077      2.00000
    112       0.3656      2.00000
    113       0.4324      2.00000
    114       0.4847      2.00000
    115       0.5032      2.00000
    116       0.6114      2.00000
    117       0.7274      2.00000
    118       0.7585      2.00000
    119       1.1943      2.00000
    120       1.2616      2.00000
    121       2.3711      2.07046
    122       2.5690      1.32782
    123       2.5768      1.26472
    124       2.6074      1.00978
    125       2.6202      0.90192
    126       2.6592      0.58634
    127       2.6633      0.55505
    128       2.6710      0.49900
    129       2.6756      0.46637
    130       2.6852      0.40091
    131       2.6898      0.37155
    132       2.6952      0.33732
    133       2.6988      0.31594
    134       2.7046      0.28186
    135       2.7090      0.25731
    136       2.7153      0.22408
    137       2.7216      0.19254
    138       2.7264      0.16986
    139       2.7325      0.14245
    140       2.7361      0.12747
    141       2.7395      0.11372
    142       2.7489      0.07892
    143       2.7518      0.06910
    144       2.7553      0.05766
    145       2.7573      0.05142
    146       2.7640      0.03203
    147       2.7681      0.02106
    148       2.7718      0.01173
    149       2.7751      0.00412
    150       2.7788     -0.00405
    151       2.7834     -0.01334
    152       2.7851     -0.01655

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6502      2.00000
      2     -32.6298      2.00000
      3     -32.6194      2.00000
      4     -32.6131      2.00000
      5     -32.5810      2.00000
      6     -32.5481      2.00000
      7     -32.3698      2.00000
      8     -32.3248      2.00000
      9     -32.3215      2.00000
     10     -32.2866      2.00000
     11     -32.2458      2.00000
     12     -32.1908      2.00000
     13     -16.0055      2.00000
     14     -15.9543      2.00000
     15     -15.9389      2.00000
     16     -15.9073      2.00000
     17     -15.7536      2.00000
     18     -15.7457      2.00000
     19     -15.7061      2.00000
     20     -15.6867      2.00000
     21     -15.6793      2.00000
     22     -15.6375      2.00000
     23     -15.6248      2.00000
     24     -15.5852      2.00000
     25     -15.5565      2.00000
     26     -15.5288      2.00000
     27     -15.5157      2.00000
     28     -15.4964      2.00000
     29     -15.4776      2.00000
     30     -15.4593      2.00000
     31     -15.4278      2.00000
     32     -15.4097      2.00000
     33     -15.3494      2.00000
     34     -15.3399      2.00000
     35     -15.2939      2.00000
     36     -15.2815      2.00000
     37     -15.2711      2.00000
     38     -15.2534      2.00000
     39     -15.2452      2.00000
     40     -15.2173      2.00000
     41     -15.2011      2.00000
     42     -15.1811      2.00000
     43     -15.1351      2.00000
     44     -15.1130      2.00000
     45     -15.0786      2.00000
     46     -15.0456      2.00000
     47     -14.9962      2.00000
     48     -14.9001      2.00000
     49     -10.4568      2.00000
     50     -10.3503      2.00000
     51     -10.2240      2.00000
     52     -10.1576      2.00000
     53      -9.9356      2.00000
     54      -9.8476      2.00000
     55      -9.6745      2.00000
     56      -9.6584      2.00000
     57      -9.5390      2.00000
     58      -9.5163      2.00000
     59      -9.4060      2.00000
     60      -9.3653      2.00000
     61      -9.3477      2.00000
     62      -9.2416      2.00000
     63      -9.1774      2.00000
     64      -9.1176      2.00000
     65      -8.9357      2.00000
     66      -8.8790      2.00000
     67      -2.4235      2.00000
     68      -2.3633      2.00000
     69      -2.0751      2.00000
     70      -2.0489      2.00000
     71      -1.9977      2.00000
     72      -1.8144      2.00000
     73      -1.7600      2.00000
     74      -1.7356      2.00000
     75      -1.6313      2.00000
     76      -1.4944      2.00000
     77      -1.4037      2.00000
     78      -1.3280      2.00000
     79      -1.2676      2.00000
     80      -1.2506      2.00000
     81      -1.1536      2.00000
     82      -1.1217      2.00000
     83      -1.0143      2.00000
     84      -0.9597      2.00000
     85      -0.9198      2.00000
     86      -0.8705      2.00000
     87      -0.7792      2.00000
     88      -0.7167      2.00000
     89      -0.6679      2.00000
     90      -0.6358      2.00000
     91      -0.6086      2.00000
     92      -0.5527      2.00000
     93      -0.4874      2.00000
     94      -0.4464      2.00000
     95      -0.3950      2.00000
     96      -0.3283      2.00000
     97      -0.3071      2.00000
     98      -0.2518      2.00000
     99      -0.2053      2.00000
    100      -0.1477      2.00000
    101      -0.1273      2.00000
    102      -0.0533      2.00000
    103       0.0149      2.00000
    104       0.0321      2.00000
    105       0.1134      2.00000
    106       0.1367      2.00000
    107       0.2008      2.00000
    108       0.2318      2.00000
    109       0.2596      2.00000
    110       0.2698      2.00000
    111       0.2961      2.00000
    112       0.3849      2.00000
    113       0.4320      2.00000
    114       0.4531      2.00000
    115       0.6236      2.00000
    116       0.6402      2.00000
    117       0.7261      2.00000
    118       0.8335      2.00000
    119       1.1672      2.00000
    120       1.2447      2.00000
    121       2.4478      1.98194
    122       2.5544      1.44036
    123       2.5650      1.35937
    124       2.6180      0.92020
    125       2.6267      0.84679
    126       2.6481      0.67232
    127       2.6667      0.52984
    128       2.6675      0.52424
    129       2.6704      0.50339
    130       2.6900      0.37009
    131       2.6919      0.35778
    132       2.6973      0.32455
    133       2.6994      0.31218
    134       2.7080      0.26307
    135       2.7118      0.24208
    136       2.7166      0.21696
    137       2.7208      0.19610
    138       2.7283      0.16108
    139       2.7320      0.14464
    140       2.7364      0.12621
    141       2.7388      0.11677
    142       2.7451      0.09253
    143       2.7501      0.07503
    144       2.7547      0.05954
    145       2.7577      0.05033
    146       2.7611      0.04023
    147       2.7635      0.03340
    148       2.7651      0.02903
    149       2.7704      0.01519
    150       2.7742      0.00619
    151       2.7786     -0.00360
    152       2.7858     -0.01787

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6432      2.00000
      2     -32.6353      2.00000
      3     -32.6197      2.00000
      4     -32.6141      2.00000
      5     -32.5809      2.00000
      6     -32.5481      2.00000
      7     -32.3682      2.00000
      8     -32.3250      2.00000
      9     -32.3215      2.00000
     10     -32.2880      2.00000
     11     -32.2413      2.00000
     12     -32.1954      2.00000
     13     -15.9863      2.00000
     14     -15.9702      2.00000
     15     -15.9307      2.00000
     16     -15.9164      2.00000
     17     -15.7412      2.00000
     18     -15.7347      2.00000
     19     -15.7010      2.00000
     20     -15.6936      2.00000
     21     -15.6237      2.00000
     22     -15.6127      2.00000
     23     -15.5968      2.00000
     24     -15.5845      2.00000
     25     -15.5687      2.00000
     26     -15.5611      2.00000
     27     -15.4998      2.00000
     28     -15.4830      2.00000
     29     -15.4525      2.00000
     30     -15.4487      2.00000
     31     -15.4416      2.00000
     32     -15.4116      2.00000
     33     -15.3269      2.00000
     34     -15.3263      2.00000
     35     -15.2987      2.00000
     36     -15.2876      2.00000
     37     -15.2846      2.00000
     38     -15.2587      2.00000
     39     -15.2541      2.00000
     40     -15.2194      2.00000
     41     -15.2116      2.00000
     42     -15.1962      2.00000
     43     -15.1324      2.00000
     44     -15.1298      2.00000
     45     -15.1095      2.00000
     46     -15.0920      2.00000
     47     -14.9874      2.00000
     48     -14.9609      2.00000
     49     -10.3680      2.00000
     50     -10.3649      2.00000
     51     -10.1894      2.00000
     52     -10.1677      2.00000
     53      -9.9026      2.00000
     54      -9.8602      2.00000
     55      -9.6719      2.00000
     56      -9.6669      2.00000
     57      -9.4896      2.00000
     58      -9.4462      2.00000
     59      -9.4164      2.00000
     60      -9.3784      2.00000
     61      -9.3094      2.00000
     62      -9.3039      2.00000
     63      -9.2049      2.00000
     64      -9.1947      2.00000
     65      -8.9614      2.00000
     66      -8.9000      2.00000
     67      -2.4114      2.00000
     68      -2.3873      2.00000
     69      -2.0728      2.00000
     70      -2.0586      2.00000
     71      -1.9065      2.00000
     72      -1.8976      2.00000
     73      -1.7844      2.00000
     74      -1.7682      2.00000
     75      -1.5385      2.00000
     76      -1.5308      2.00000
     77      -1.4039      2.00000
     78      -1.3844      2.00000
     79      -1.3031      2.00000
     80      -1.2961      2.00000
     81      -1.1536      2.00000
     82      -1.1276      2.00000
     83      -0.9757      2.00000
     84      -0.9645      2.00000
     85      -0.8966      2.00000
     86      -0.8827      2.00000
     87      -0.8326      2.00000
     88      -0.8203      2.00000
     89      -0.6868      2.00000
     90      -0.6788      2.00000
     91      -0.5332      2.00000
     92      -0.5140      2.00000
     93      -0.4620      2.00000
     94      -0.4490      2.00000
     95      -0.4409      2.00000
     96      -0.4099      2.00000
     97      -0.2593      2.00000
     98      -0.2405      2.00000
     99      -0.1608      2.00000
    100      -0.1453      2.00000
    101      -0.0933      2.00000
    102      -0.0745      2.00000
    103       0.0354      2.00000
    104       0.0461      2.00000
    105       0.0763      2.00000
    106       0.1191      2.00000
    107       0.1430      2.00000
    108       0.1443      2.00000
    109       0.3015      2.00000
    110       0.3078      2.00000
    111       0.3546      2.00000
    112       0.3858      2.00000
    113       0.4701      2.00000
    114       0.4961      2.00000
    115       0.6741      2.00000
    116       0.6816      2.00000
    117       0.8183      2.00000
    118       0.8394      2.00000
    119       1.1339      2.00000
    120       1.1997      2.00000
    121       2.5216      1.66447
    122       2.5234      1.65302
    123       2.5959      1.10704
    124       2.5993      1.07834
    125       2.6364      0.76655
    126       2.6456      0.69218
    127       2.6587      0.59013
    128       2.6619      0.56554
    129       2.6761      0.46291
    130       2.6783      0.44783
    131       2.6885      0.37933
    132       2.6918      0.35841
    133       2.6989      0.31527
    134       2.7044      0.28302
    135       2.7113      0.24463
    136       2.7134      0.23397
    137       2.7284      0.16066
    138       2.7311      0.14890
    139       2.7362      0.12697
    140       2.7385      0.11793
    141       2.7448      0.09357
    142       2.7462      0.08866
    143       2.7494      0.07733
    144       2.7523      0.06735
    145       2.7551      0.05852
    146       2.7563      0.05460
    147       2.7592      0.04572
    148       2.7619      0.03782
    149       2.7667      0.02474
    150       2.7690      0.01879
    151       2.7815     -0.00963
    152       2.7849     -0.01630


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.373 -18.247   0.055  -0.112   0.046  -0.034   0.067  -0.028
-18.247   9.381  -0.027   0.054  -0.022   0.021  -0.042   0.017
  0.055  -0.027  13.399   0.001   0.002  -6.389  -0.001  -0.001
 -0.112   0.054   0.001  13.390   0.000  -0.001  -6.371  -0.002
  0.046  -0.022   0.002   0.000  13.388  -0.001  -0.002  -6.375
 -0.034   0.021  -6.389  -0.001  -0.001  14.264   0.002   0.003
  0.067  -0.042  -0.001  -6.371  -0.002   0.002  14.246   0.002
 -0.028   0.017  -0.001  -0.002  -6.375   0.003   0.002  14.248
  0.003  -0.000   0.017  -0.001   0.017  -0.008   0.000  -0.009
  0.001  -0.000  -0.034   0.017  -0.001   0.015  -0.009   0.000
 -0.000   0.000  -0.010  -0.043  -0.010   0.005   0.018   0.004
 -0.000  -0.000  -0.001   0.014  -0.036   0.000  -0.007   0.015
 -0.004   0.001  -0.018  -0.001   0.013   0.009   0.000  -0.006
 -0.005   0.000  -0.032   0.002  -0.032   0.016  -0.000   0.018
 -0.003   0.000   0.064  -0.033   0.002  -0.032   0.018  -0.000
  0.003  -0.001   0.020   0.082   0.018  -0.011  -0.039  -0.008
 -0.000   0.000   0.002  -0.026   0.068  -0.000   0.014  -0.033
  0.009  -0.002   0.035   0.002  -0.025  -0.019  -0.000   0.012
 -0.000  -0.000  -0.003   0.001  -0.004   0.002  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.000  -0.000  -0.009  -0.002   0.001   0.001   0.001
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 -0.000  -0.000  -0.003   0.001  -0.004   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.000  -0.000  -0.009  -0.002   0.002   0.001   0.001
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.032   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.032   0.574   0.011  -0.135   0.039  -0.002   0.024  -0.007  -0.021  -0.039  -0.075   0.045  -0.044  -0.005  -0.009  -0.011
  0.003   0.011   2.022  -0.003  -0.008  -0.007   0.002   0.005   0.016  -0.076   0.012  -0.032   0.017  -0.001  -0.006   0.003
 -0.008  -0.135  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.011  -0.083  -0.002  -0.000  -0.004  -0.001  -0.006
  0.004   0.039  -0.008   0.003   2.020   0.005  -0.002  -0.005   0.008  -0.031  -0.035  -0.075   0.036  -0.001  -0.003  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.006   0.019  -0.005   0.012  -0.005  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.001   0.011  -0.006   0.019   0.003   0.000   0.002  -0.001   0.003
  0.002  -0.007   0.005  -0.002  -0.005  -0.001   0.001   0.006  -0.003   0.011   0.012   0.018  -0.009  -0.000   0.002   0.002
  0.008  -0.021   0.016  -0.031   0.008  -0.006   0.011  -0.003   0.350  -0.041   0.113   0.024   0.014   0.051  -0.007   0.019
  0.004  -0.039  -0.076   0.011  -0.031   0.019  -0.006   0.011  -0.041   0.335  -0.040   0.105   0.046  -0.007   0.049  -0.006
  0.012  -0.075   0.012  -0.083  -0.035  -0.005   0.019   0.012   0.113  -0.040   0.323   0.028   0.036   0.020  -0.006   0.045
 -0.005   0.045  -0.032  -0.002  -0.075   0.012   0.003   0.018   0.024   0.105   0.028   0.308   0.061   0.002   0.017   0.005
  0.001  -0.044   0.017  -0.000   0.036  -0.005   0.000  -0.009   0.014   0.046   0.036   0.061   0.474   0.003   0.010   0.005
  0.002  -0.005  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.007   0.020   0.002   0.003   0.008  -0.001   0.003
  0.001  -0.009  -0.006  -0.001  -0.003   0.003  -0.001   0.002  -0.007   0.049  -0.006   0.017   0.010  -0.001   0.008  -0.001
  0.001  -0.011   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.045   0.005   0.005   0.003  -0.001   0.007
 -0.000   0.007  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.002   0.017   0.005   0.045   0.011   0.000   0.003   0.001
 -0.002  -0.007   0.005   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.001   0.002   0.001
 -0.014   0.076  -0.026   0.025  -0.077   0.016  -0.013   0.011  -0.105   0.035  -0.153  -0.113  -0.274  -0.016   0.003  -0.022
  0.033  -0.396  -0.005  -0.018  -0.004   0.018  -0.030  -0.002  -0.296   0.115  -0.145   0.015   0.060  -0.046   0.021  -0.022
 -0.006   0.190  -0.150  -0.028   0.077   0.023   0.014  -0.039   0.041  -0.350   0.036  -0.230  -0.247   0.007  -0.059   0.006
  0.002   0.083   0.026  -0.149  -0.021  -0.009   0.017   0.000   0.149  -0.033  -0.105  -0.051  -0.037   0.022  -0.007  -0.016
  0.021  -0.217   0.081   0.057  -0.128  -0.040  -0.011   0.014  -0.046  -0.242   0.003  -0.368  -0.269  -0.005  -0.039   0.000
  0.002   0.027   0.058  -0.000   0.075  -0.026   0.003  -0.025   0.054  -0.228  -0.013  -0.195  -0.215   0.008  -0.038  -0.001
 -0.018   0.001   0.134   0.036  -0.001  -0.032  -0.019  -0.000  -0.163   0.182  -0.147   0.037   0.445  -0.028   0.031  -0.020
  0.014  -0.058   0.044  -0.028   0.089  -0.023   0.014  -0.015   0.158  -0.018   0.161   0.129   0.289   0.020  -0.001   0.024
 -0.036   0.429   0.007   0.009  -0.002  -0.019   0.034   0.004   0.318  -0.144   0.172  -0.019  -0.057   0.052  -0.025   0.025
  0.007  -0.200   0.179   0.037  -0.093  -0.031  -0.017   0.044  -0.011   0.418  -0.068   0.269   0.252  -0.005   0.069  -0.009
 -0.002  -0.071  -0.027   0.165   0.027   0.010  -0.021  -0.002  -0.173   0.043   0.130   0.051   0.029  -0.026   0.009   0.020
 -0.024   0.248  -0.095  -0.062   0.145   0.044   0.011  -0.018   0.075   0.270  -0.039   0.423   0.302   0.008   0.043  -0.003
 -0.002  -0.021  -0.065   0.004  -0.088   0.028  -0.005   0.029  -0.042   0.275   0.001   0.233   0.219  -0.008   0.044   0.000
  0.018   0.001  -0.151  -0.041  -0.001   0.037   0.020   0.001   0.213  -0.199   0.146  -0.023  -0.541   0.034  -0.034   0.022


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0437: real time      0.0437
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.7691: real time      0.7692
    STRESS:  cpu time      1.0846: real time      1.0846
    FORCOR:  cpu time      0.0209: real time      0.0209
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4262.76754  3990.25166-13637.33591   -17.32525   -22.62349   283.79310
  Hartree  9190.66849  8806.12903 -6582.27607    -8.05880   -14.64497   129.59643
  E(xc)   -1030.63989 -1030.19087 -1034.26081    -0.09851    -0.06984     0.92373
  Local  -18405.20754-17744.45091 15286.85585    25.77767    37.37118  -413.43460
  n-local  2081.79159  2081.85298  2096.07605     0.28889     0.21297    -5.05750
  augment  -541.80267  -540.43547  -537.21950     0.26831     0.13801    -0.30678
  Kinetic  3919.78967  3907.98751  3887.16055    -0.84830     0.00735     7.49591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.92215   -15.14541    -7.28919     0.00401     0.39121     3.01030
  in kB     -11.39405   -19.34148    -9.30867     0.00512     0.49959     3.84431
  external pressure =      -13.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.620E+02 -.112E+03 0.609E+03   0.597E+02 0.110E+03 -.603E+03   0.202E+01 0.300E+01 -.500E+01   -.395E-02 0.337E-01 -.714E-02
   -.106E+03 -.230E+03 -.586E+03   0.102E+03 0.228E+03 0.581E+03   0.375E+01 0.202E+01 0.507E+01   -.433E-03 0.404E-01 0.113E-02
   0.101E+03 -.140E+03 -.192E+02   -.989E+02 0.140E+03 0.153E+02   -.241E+01 -.922E+00 0.371E+01   0.847E-03 0.316E-01 -.128E-01
   -.619E+02 0.106E+03 0.598E+03   0.593E+02 -.104E+03 -.593E+03   0.232E+01 -.275E+01 -.469E+01   0.198E-02 -.173E-01 0.148E-01
   -.105E+03 0.208E+03 -.587E+03   0.102E+03 -.207E+03 0.581E+03   0.445E+01 -.763E+00 0.499E+01   0.318E-02 -.319E-01 -.225E-01
   0.104E+03 0.142E+03 -.224E+02   -.102E+03 -.143E+03 0.187E+02   -.272E+01 0.102E+01 0.335E+01   -.163E-02 -.488E-01 -.106E-01
   0.191E+02 -.191E+02 0.647E+03   -.179E+02 0.181E+02 -.642E+03   -.115E+01 0.612E+00 -.464E+01   -.557E-03 -.290E-01 -.149E-01
   -.890E+00 0.763E+02 -.502E+03   0.391E+00 -.735E+02 0.499E+03   0.518E+00 -.316E+01 0.279E+01   -.210E-02 -.259E-01 -.454E-02
   0.301E+02 0.787E+01 -.640E+02   -.298E+02 -.733E+01 0.612E+02   -.608E+00 -.474E+00 0.267E+01   -.460E-02 0.480E-01 -.377E-02
   0.213E+02 0.393E+02 0.643E+03   -.202E+02 -.380E+02 -.638E+03   -.125E+01 -.956E+00 -.448E+01   0.203E-02 -.519E-01 -.825E-02
   0.469E+01 -.528E+02 -.513E+03   -.486E+01 0.502E+02 0.510E+03   0.131E+00 0.276E+01 0.315E+01   -.195E-03 -.572E-01 -.835E-03
   0.139E+02 -.293E+02 -.788E+02   -.141E+02 0.288E+02 0.759E+02   0.277E+00 0.552E+00 0.286E+01   0.545E-02 0.430E-01 -.360E-02
   0.106E+02 -.550E+02 0.358E+03   -.956E+01 0.558E+02 -.357E+03   -.723E+00 -.116E+01 -.110E+01   -.980E-02 0.226E-01 0.661E-02
   0.101E+02 -.851E+02 -.339E+03   -.108E+02 0.844E+02 0.339E+03   0.864E+00 0.567E+00 0.438E+00   -.116E-01 0.307E-01 -.103E-01
   0.111E+02 0.458E+01 0.217E+02   -.113E+02 -.467E+01 -.216E+02   0.205E+00 0.635E-01 0.209E+00   0.636E-02 -.127E-01 -.140E-01
   0.154E+02 0.473E+02 0.350E+03   -.143E+02 -.481E+02 -.350E+03   -.868E+00 0.115E+01 -.683E+00   0.112E-01 0.241E-01 0.110E-01
   0.879E+01 0.829E+02 -.337E+03   -.926E+01 -.820E+02 0.336E+03   0.367E+00 -.699E+00 0.177E+00   0.986E-02 0.247E-01 -.954E-02
   0.828E+01 0.497E+01 0.208E+02   -.840E+01 -.487E+01 -.205E+02   0.139E+00 -.182E-01 -.104E+00   -.110E-01 -.313E-01 -.174E-01
   0.522E+02 0.478E+02 0.340E+03   -.531E+02 -.473E+02 -.340E+03   0.141E+01 0.714E-01 0.382E+00   0.803E-02 0.450E-02 0.116E-01
   0.120E+03 0.112E+03 -.358E+03   -.119E+03 -.113E+03 0.359E+03   -.110E+01 0.293E+00 -.170E+00   0.290E-02 -.388E-01 -.109E-01
   -.371E+02 0.462E+02 0.275E+02   0.376E+02 -.468E+02 -.275E+02   -.493E+00 0.709E+00 -.347E+00   0.265E-02 -.514E-01 -.953E-02
   0.531E+02 -.499E+02 0.346E+03   -.541E+02 0.494E+02 -.345E+03   0.144E+01 -.138E-01 0.215E-01   -.259E-02 0.251E-01 0.191E-02
   0.123E+03 -.123E+03 -.360E+03   -.122E+03 0.123E+03 0.360E+03   -.118E+01 0.561E+00 -.149E+00   -.917E-02 0.112E-01 0.701E-02
   -.315E+02 -.465E+02 0.365E+02   0.319E+02 0.470E+02 -.365E+02   -.424E+00 -.639E+00 -.447E-01   -.285E-02 0.359E-02 -.129E-01
   -.534E+02 -.626E+02 -.769E+02   0.533E+02 0.618E+02 0.768E+02   0.174E+00 0.703E+00 0.986E-01   0.107E-01 0.276E-01 -.536E-02
   -.227E+02 -.502E+02 0.299E+03   0.234E+02 0.510E+02 -.299E+03   -.136E+01 -.130E+01 -.115E+01   0.490E-03 0.203E-02 -.754E-02
   -.844E+02 -.754E+02 -.339E+03   0.835E+02 0.749E+02 0.339E+03   0.109E+01 0.549E+00 0.133E+00   0.175E-02 0.344E-02 0.138E-01
   -.476E+02 0.486E+02 -.838E+02   0.475E+02 -.480E+02 0.838E+02   0.368E-01 -.529E+00 0.391E-01   -.124E-01 0.587E-02 -.693E-02
   -.225E+02 0.556E+02 0.296E+03   0.232E+02 -.564E+02 -.296E+03   -.137E+01 0.130E+01 -.110E+01   -.195E-03 -.348E-01 0.528E-02
   -.764E+02 0.101E+03 -.334E+03   0.757E+02 -.995E+02 0.333E+03   0.795E+00 -.165E+01 0.297E+00   0.845E-02 -.397E-01 0.502E-02
 -----------------------------------------------------------------------------------------------
   -.432E+01 -.812E+00 -.659E+01   0.426E-13 -.142E-13 -.568E-12   0.432E+01 0.900E+00 0.671E+01   0.270E-02 -.886E-01 -.115E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.264020      0.577681      0.629098
      1.64215      4.19680      4.52491         0.296970      0.038203     -0.109547
      5.59207      3.25071      2.32770        -0.149082     -0.216126     -0.201718
      5.59290     10.85131      0.43811        -0.316813     -0.638446      0.815101
      5.23291     11.00347      4.52799         0.645779      0.149338     -0.169552
      1.86537     12.08855      2.35294        -0.152873      0.050560     -0.322361
      0.94817      0.63679      0.43811        -0.032421     -0.456402      0.762368
      0.50551      0.67217      4.38175         0.016638     -0.368153     -0.242046
      6.38818      7.15845      2.28215        -0.281527      0.106848     -0.159024
      4.66562     14.69641      0.43811        -0.090528      0.342321      0.823423
      4.21595     14.69030      4.41833        -0.032213      0.083606     -0.224364
      2.62522      8.13876      2.31474         0.151026      0.074383     -0.096735
      1.06958      7.21918      0.43811         0.308377     -0.396532     -0.165618
      0.82399      6.75876      4.19513         0.140030     -0.128896      0.057855
      6.10404      0.46598      2.33061         0.051344     -0.031444      0.240871
      4.78703      8.11402      0.43811         0.240505      0.385733     -0.011564
      4.59739      8.41343      4.22254        -0.090694      0.198965     -0.022578
      2.40200     14.87482      2.35231         0.006193      0.051802      0.155329
      2.71433     10.43072      0.43811         0.453636      0.553681      0.367516
      2.93630     12.30166      5.08205        -0.211713      0.045023     -0.008066
      4.70829     12.58206      2.37310        -0.032546      0.081710     -0.344498
      6.43178      4.90248      0.43811         0.456078     -0.499066      0.211165
      6.68469      2.96422      5.05725        -0.283885      0.235431     -0.016716
      0.98380      2.73711      2.32068         0.003205     -0.101154     -0.146163
      3.54830      5.24922      2.58508         0.073382      0.003769      0.037668
      3.75909      2.19525      0.43811        -0.620036     -0.542061     -0.834976
      2.75949      1.63852      5.51035         0.234630      0.067350     -0.204960
      7.28734     10.03096      2.61003        -0.000132      0.082041      0.008150
      0.04164     13.13795      0.43811        -0.638087      0.531050     -0.797288
     -0.91740     13.79843      5.42771         0.118776     -0.281212     -0.030769
 -----------------------------------------------------------------------------------
    total drift:                                0.003751      0.000242      0.001227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.86927751 eV

  energy  without entropy=     -190.32975222  energy(sigma->0) =     -190.68943575
 
 d Force = 0.1058806E+00[-0.141E-01, 0.226E+00]  d Energy = 0.1017657E+00 0.411E-02
 d Force = 0.4941944E+02[ 0.478E+02, 0.511E+02]  d Ewald  = 0.4940623E+02 0.132E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0256: real time      0.0256


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.92215      0.00401      3.01030
      0.00401    -15.14541      0.39121
      3.01030      0.39121     -7.28919
  FORCES: max atom, RMS     0.684164    0.254466
  FORCE total and by dimension    1.393770    0.645779
  Stress total and by dimension   19.507700   15.145410


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0050: real time      0.0076
    FEWALD:  cpu time      0.0005: real time      0.0006
    ORTHCH:  cpu time      0.2040: real time      0.2047
     LOOP+:  cpu time     87.7794: real time     87.9484


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0211
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.0003: real time      2.0082
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.0710: real time      2.0796

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.8137433E-01  (-0.2256900E+01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4009872 magnetization 

 Broyden mixing:
  rms(total) = 0.22064E+00    rms(broyden)= 0.22056E+00
  rms(prec ) = 0.23602E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.68528127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06862474
  PAW double counting   =     19518.77619960   -19187.93541295
  entropy T*S    EENTRO =        -0.53037752
  eigenvalues    EBANDS =     -2263.70672592
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.78789712 eV

  energy without entropy =     -190.25751960  energy(sigma->0) =     -190.61110461


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0213
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8436: real time      2.8666
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0441
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9133: real time      2.9378

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1385121E+01  (-0.6414699E+00)
 number of electron     252.0000007 magnetization 
 augmentation part      -27.2018496 magnetization 

 Broyden mixing:
  rms(total) = 0.26607E+01    rms(broyden)= 0.26605E+01
  rms(prec ) = 0.37688E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0318
  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11440.63270965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04806651
  PAW double counting   =     19529.96792496   -19199.05692622
  entropy T*S    EENTRO =        -0.39776227
  eigenvalues    EBANDS =     -2267.32668810
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.17301855 eV

  energy without entropy =     -191.77525629  energy(sigma->0) =     -192.04043113


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1312: real time      3.1355
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2012: real time      3.2060

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.9943522E+00  (-0.5434910E+00)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.1614120 magnetization 

 Broyden mixing:
  rms(total) = 0.97354E+00    rms(broyden)= 0.97290E+00
  rms(prec ) = 0.12955E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0610
  0.0979  0.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11440.90959332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06285123
  PAW double counting   =     19530.57587377   -19199.76216028
  entropy T*S    EENTRO =        -0.40354323
  eigenvalues    EBANDS =     -2265.96717078
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.17866639 eV

  energy without entropy =     -190.77512316  energy(sigma->0) =     -191.04415198


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1843: real time      3.1862
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2547: real time      3.2570

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.9102452E-01  (-0.2990732E+00)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.2964980 magnetization 

 Broyden mixing:
  rms(total) = 0.10490E+01    rms(broyden)= 0.10487E+01
  rms(prec ) = 0.14675E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0993
  0.2419  0.0280  0.0280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.21986689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06055008
  PAW double counting   =     19530.81401389   -19199.99829848
  entropy T*S    EENTRO =        -0.41000849
  eigenvalues    EBANDS =     -2264.55910818
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.08764187 eV

  energy without entropy =     -190.67763338  energy(sigma->0) =     -190.95097237


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0192: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0219: real time      3.0230
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0907: real time      3.0924

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.2000640E+00  (-0.3483777E+00)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.2942200 magnetization 

 Broyden mixing:
  rms(total) = 0.11147E+01    rms(broyden)= 0.11145E+01
  rms(prec ) = 0.15298E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1886
  0.6535  0.0497  0.0255  0.0255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.68283209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06628847
  PAW double counting   =     19531.07996884   -19200.30914614
  entropy T*S    EENTRO =        -0.39124301
  eigenvalues    EBANDS =     -2264.27581814
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.28770585 eV

  energy without entropy =     -190.89646284  energy(sigma->0) =     -191.15729151


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0202
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9044: real time      2.9066
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9744: real time      2.9771

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.5345789E-01  (-0.3148125E+00)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.1459722 magnetization 

 Broyden mixing:
  rms(total) = 0.16567E+01    rms(broyden)= 0.16565E+01
  rms(prec ) = 0.22126E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1817
  0.7744  0.0426  0.0426  0.0245  0.0245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11443.13997686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.08518728
  PAW double counting   =     19531.44536540   -19200.82732998
  entropy T*S    EENTRO =        -0.39508343
  eigenvalues    EBANDS =     -2263.73440235
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.34116373 eV

  energy without entropy =     -190.94608031  energy(sigma->0) =     -191.20946926


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0310: real time      0.0318
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8733: real time      2.8742
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9537: real time      2.9554

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.3580956E+00  (-0.2511800E+00)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.5184761 magnetization 

 Broyden mixing:
  rms(total) = 0.39294E+00    rms(broyden)= 0.39222E+00
  rms(prec ) = 0.53319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1691
  0.7783  0.1017  0.0433  0.0433  0.0241  0.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11444.25792609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.09500859
  PAW double counting   =     19531.82049441   -19201.27944964
  entropy T*S    EENTRO =        -0.48066344
  eigenvalues    EBANDS =     -2262.10560818
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.98306813 eV

  energy without entropy =     -190.50240470  energy(sigma->0) =     -190.82284699


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8089: real time      2.8103
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8800: real time      2.8820

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1315776E-01  (-0.7033413E-01)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.5399974 magnetization 

 Broyden mixing:
  rms(total) = 0.40147E+00    rms(broyden)= 0.40135E+00
  rms(prec ) = 0.53103E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1782
  0.7474  0.3205  0.0444  0.0444  0.0424  0.0241  0.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11443.97591869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.08721568
  PAW double counting   =     19531.08700060   -19200.51548171
  entropy T*S    EENTRO =        -0.49445391
  eigenvalues    EBANDS =     -2262.40966407
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.99622589 eV

  energy without entropy =     -190.50177198  energy(sigma->0) =     -190.83140792


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0207
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9363: real time      2.9376
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0064: real time      3.0085

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.3391463E-02  (-0.3893407E-01)
 number of electron     252.0000009 magnetization 
 augmentation part      -28.4676645 magnetization 

 Broyden mixing:
  rms(total) = 0.42716E+00    rms(broyden)= 0.42705E+00
  rms(prec ) = 0.56258E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1660
  0.7215  0.3881  0.0241  0.0241  0.0447  0.0447  0.0404  0.0404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.77856389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.07047226
  PAW double counting   =     19528.94545789   -19198.25980516
  entropy T*S    EENTRO =        -0.49435271
  eigenvalues    EBANDS =     -2263.70790196
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.99961735 eV

  energy without entropy =     -190.50526464  energy(sigma->0) =     -190.83483311


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9459: real time      2.9496
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0167: real time      3.0210

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.3024954E-01  (-0.1627166E-01)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.4142363 magnetization 

 Broyden mixing:
  rms(total) = 0.18056E+00    rms(broyden)= 0.18042E+00
  rms(prec ) = 0.24197E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1555
  0.7013  0.3846  0.0731  0.0731  0.0424  0.0424  0.0241  0.0241  0.0343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.43448195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06481419
  PAW double counting   =     19528.16079026   -19197.44246203
  entropy T*S    EENTRO =        -0.52730981
  eigenvalues    EBANDS =     -2264.01579468
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96936782 eV

  energy without entropy =     -190.44205800  energy(sigma->0) =     -190.79359788


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0205
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0202: real time      3.0217
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0908: real time      3.0931

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.4961079E-02  (-0.1170661E-01)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.4015204 magnetization 

 Broyden mixing:
  rms(total) = 0.23780E+00    rms(broyden)= 0.23774E+00
  rms(prec ) = 0.32309E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1680
  0.6100  0.4028  0.4028  0.0623  0.0426  0.0426  0.0405  0.0241  0.0241  0.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.37004325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.06272166
  PAW double counting   =     19527.87408577   -19197.13986328
  entropy T*S    EENTRO =        -0.53249540
  eigenvalues    EBANDS =     -2264.09381060
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.97432890 eV

  energy without entropy =     -190.44183349  energy(sigma->0) =     -190.79683043


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8337: real time      2.8351
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0008: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9036: real time      2.9056

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.2014352E-01  (-0.1853907E-01)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4224405 magnetization 

 Broyden mixing:
  rms(total) = 0.42064E+00    rms(broyden)= 0.42059E+00
  rms(prec ) = 0.56200E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2130
  0.7824  0.7824  0.4811  0.0587  0.0479  0.0425  0.0425  0.0241  0.0241  0.0327
  0.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.18815916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05999208
  PAW double counting   =     19527.33972629   -19196.58677685
  entropy T*S    EENTRO =        -0.49823221
  eigenvalues    EBANDS =     -2264.34609878
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.99447241 eV

  energy without entropy =     -190.49624021  energy(sigma->0) =     -190.82839501


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8414: real time      2.8423
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9112: real time      2.9128

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.2744268E-01  (-0.1274671E-01)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3845019 magnetization 

 Broyden mixing:
  rms(total) = 0.11901E+00    rms(broyden)= 0.11888E+00
  rms(prec ) = 0.15264E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2099
  0.8286  0.8286  0.4683  0.0952  0.0573  0.0487  0.0426  0.0426  0.0241  0.0241
  0.0342  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.08310145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05497771
  PAW double counting   =     19526.24298599   -19195.45230859
  entropy T*S    EENTRO =        -0.52860490
  eigenvalues    EBANDS =     -2264.42605470
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96702973 eV

  energy without entropy =     -190.43842483  energy(sigma->0) =     -190.79082810


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8479: real time      2.8494
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9191: real time      2.9212

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.5240130E-03  (-0.5752502E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.3728476 magnetization 

 Broyden mixing:
  rms(total) = 0.11096E+00    rms(broyden)= 0.11092E+00
  rms(prec ) = 0.14337E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2442
  1.0033  1.0033  0.4086  0.4086  0.0585  0.0426  0.0426  0.0518  0.0482  0.0241
  0.0241  0.0337  0.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.05100481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05401026
  PAW double counting   =     19525.98985004   -19195.19194631
  entropy T*S    EENTRO =        -0.53630758
  eigenvalues    EBANDS =     -2264.45723156
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96755374 eV

  energy without entropy =     -190.43124616  energy(sigma->0) =     -190.78878455


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0212
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8582: real time      2.8590
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9284: real time      2.9306

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1139402E-01  (-0.1012402E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3976433 magnetization 

 Broyden mixing:
  rms(total) = 0.27657E+00    rms(broyden)= 0.27653E+00
  rms(prec ) = 0.37042E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2806
  1.2824  1.2824  0.4849  0.4849  0.0591  0.0591  0.0426  0.0426  0.0482  0.0241
  0.0241  0.0355  0.0337  0.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11441.95859594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05230393
  PAW double counting   =     19525.26077953   -19194.44856924
  entropy T*S    EENTRO =        -0.51047518
  eigenvalues    EBANDS =     -2264.59946708
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.97894777 eV

  energy without entropy =     -190.46847258  energy(sigma->0) =     -190.80878937


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0202
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8339: real time      2.8355
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0513
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9109: real time      2.9131

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.1185614E-01  (-0.7807081E-02)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3305215 magnetization 

 Broyden mixing:
  rms(total) = 0.99064E-01    rms(broyden)= 0.98981E-01
  rms(prec ) = 0.12702E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2758
  1.3391  1.3391  0.4800  0.4800  0.1052  0.0596  0.0596  0.0426  0.0426  0.0469
  0.0241  0.0241  0.0343  0.0354  0.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11441.83119604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04711997
  PAW double counting   =     19523.79404264   -19192.94395960
  entropy T*S    EENTRO =        -0.54716124
  eigenvalues    EBANDS =     -2264.71101357
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96709163 eV

  energy without entropy =     -190.41993039  energy(sigma->0) =     -190.78470455


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0208
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.9616: real time      2.9683
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0385: real time      3.0459

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.4747365E-04  (-0.3575703E-02)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3438952 magnetization 

 Broyden mixing:
  rms(total) = 0.93273E-01    rms(broyden)= 0.93245E-01
  rms(prec ) = 0.11899E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3419
  1.6832  1.6832  0.6154  0.6154  0.4251  0.0583  0.0583  0.0558  0.0426  0.0426
  0.0475  0.0241  0.0241  0.0248  0.0342  0.0349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11441.77363305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04661263
  PAW double counting   =     19523.48926351   -19192.63263612
  entropy T*S    EENTRO =        -0.54099128
  eigenvalues    EBANDS =     -2264.78083100
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96713910 eV

  energy without entropy =     -190.42614782  energy(sigma->0) =     -190.78680868


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0203
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9302: real time      2.9354
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0009: real time      3.0068

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.8986282E-03  (-0.1501547E-02)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3317263 magnetization 

 Broyden mixing:
  rms(total) = 0.64672E-01    rms(broyden)= 0.64651E-01
  rms(prec ) = 0.85027E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4412
  3.0240  1.4267  0.7935  0.7935  0.5079  0.5079  0.0583  0.0583  0.0563  0.0426
  0.0426  0.0474  0.0241  0.0241  0.0248  0.0343  0.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11441.72439948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04482863
  PAW double counting   =     19521.30769086   -19190.42724076
  entropy T*S    EENTRO =        -0.54649626
  eigenvalues    EBANDS =     -2264.84569969
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96624048 eV

  energy without entropy =     -190.41974422  energy(sigma->0) =     -190.78407506


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.8379: real time      2.8494
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9093: real time      2.9214

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.1875464E-03  (-0.6952283E-03)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3499325 magnetization 

 Broyden mixing:
  rms(total) = 0.47368E-01    rms(broyden)= 0.47358E-01
  rms(prec ) = 0.65117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4943
  3.7236  1.3685  0.8636  0.8636  0.5845  0.5845  0.4622  0.0583  0.0583  0.0562
  0.0426  0.0426  0.0474  0.0241  0.0241  0.0248  0.0343  0.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11441.82475518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04684495
  PAW double counting   =     19518.30745683   -19187.40938371
  entropy T*S    EENTRO =        -0.54159824
  eigenvalues    EBANDS =     -2264.76969379
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96605293 eV

  energy without entropy =     -190.42445469  energy(sigma->0) =     -190.78552018


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0212
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8808: real time      2.8832
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0441
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9519: real time      2.9550

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.1500596E-03  (-0.2761641E-03)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3575832 magnetization 

 Broyden mixing:
  rms(total) = 0.34523E-01    rms(broyden)= 0.34517E-01
  rms(prec ) = 0.44903E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5391
  4.2440  1.2372  0.9831  0.9831  0.6880  0.6880  0.4862  0.4862  0.0583  0.0583
  0.0562  0.0426  0.0426  0.0474  0.0241  0.0241  0.0248  0.0343  0.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11441.89173272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.04949787
  PAW double counting   =     19516.57502444   -19185.67511850
  entropy T*S    EENTRO =        -0.54027968
  eigenvalues    EBANDS =     -2264.70837049
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96590287 eV

  energy without entropy =     -190.42562319  energy(sigma->0) =     -190.78580964


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0208
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.5202: real time      2.5214
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.5915: real time      2.5933

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.1145915E-03  (-0.1054187E-03)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3644554 magnetization 

 Broyden mixing:
  rms(total) = 0.24204E-01    rms(broyden)= 0.24201E-01
  rms(prec ) = 0.32367E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5784
  4.4627  1.2667  1.2667  1.0184  0.7780  0.7780  0.5450  0.5450  0.4594  0.0583
  0.0583  0.0562  0.0426  0.0426  0.0474  0.0241  0.0241  0.0248  0.0343  0.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11441.97878782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05221268
  PAW double counting   =     19515.38278590   -19184.48630658
  entropy T*S    EENTRO =        -0.53928317
  eigenvalues    EBANDS =     -2264.62148550
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96578828 eV

  energy without entropy =     -190.42650511  energy(sigma->0) =     -190.78602722


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1154: real time      2.1220
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.1866: real time      2.1937

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.7499784E-04  (-0.7965477E-04)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3702523 magnetization 

 Broyden mixing:
  rms(total) = 0.18587E-01    rms(broyden)= 0.18584E-01
  rms(prec ) = 0.25621E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6069
  4.5506  1.5021  1.5021  0.8905  0.8056  0.8056  0.6598  0.6598  0.4791  0.4418
  0.0583  0.0583  0.0562  0.0426  0.0426  0.0474  0.0241  0.0241  0.0248  0.0343
  0.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.06290862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05435079
  PAW double counting   =     19514.89153829   -19184.00411014
  entropy T*S    EENTRO =        -0.53902785
  eigenvalues    EBANDS =     -2264.53063197
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96571328 eV

  energy without entropy =     -190.42668543  energy(sigma->0) =     -190.78603733


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0192: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7767: real time      1.8069
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8477: real time      1.8785

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.3559056E-04  (-0.5462069E-04)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3721389 magnetization 

 Broyden mixing:
  rms(total) = 0.61714E-02    rms(broyden)= 0.61621E-02
  rms(prec ) = 0.77434E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6419
  4.5912  1.7532  1.7532  0.8893  0.8893  0.8455  0.7157  0.7157  0.6072  0.5054
  0.4087  0.0583  0.0583  0.0562  0.0426  0.0426  0.0474  0.0241  0.0241  0.0248
  0.0343  0.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.07670712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05480770
  PAW double counting   =     19514.76290261   -19183.87761539
  entropy T*S    EENTRO =        -0.53815584
  eigenvalues    EBANDS =     -2264.51598585
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96567769 eV

  energy without entropy =     -190.42752185  energy(sigma->0) =     -190.78629241


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7301: real time      1.7740
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0439
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8006: real time      1.8453

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3296605E-05  (-0.3004186E-04)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3715406 magnetization 

 Broyden mixing:
  rms(total) = 0.54056E-02    rms(broyden)= 0.54022E-02
  rms(prec ) = 0.68078E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6821
  4.5569  2.0341  2.0341  1.0484  1.0484  0.9032  0.7619  0.7619  0.6060  0.6060
  0.4947  0.3848  0.0583  0.0583  0.0562  0.0426  0.0426  0.0474  0.0241  0.0241
  0.0248  0.0343  0.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.07733442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05466987
  PAW double counting   =     19514.75445691   -19183.87019996
  entropy T*S    EENTRO =        -0.53840405
  eigenvalues    EBANDS =     -2264.51394555
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96568099 eV

  energy without entropy =     -190.42727693  energy(sigma->0) =     -190.78621297


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6339: real time      1.6373
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7046: real time      1.7085

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1754397E-05  (-0.1819464E-04)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3723899 magnetization 

 Broyden mixing:
  rms(total) = 0.51924E-02    rms(broyden)= 0.51896E-02
  rms(prec ) = 0.70210E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7260
  4.7981  2.3357  2.3357  1.1446  1.1446  0.8723  0.7838  0.7838  0.6758  0.6758
  0.5478  0.5037  0.3755  0.0583  0.0583  0.0562  0.0426  0.0426  0.0474  0.0241
  0.0241  0.0248  0.0343  0.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.07380472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05429673
  PAW double counting   =     19514.82860756   -19183.94476596
  entropy T*S    EENTRO =        -0.53796258
  eigenvalues    EBANDS =     -2264.51712998
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96568274 eV

  energy without entropy =     -190.42772016  energy(sigma->0) =     -190.78636188


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0193: real time      0.0200
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6248: real time      1.6257
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7009: real time      1.7030

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4882677E-06  (-0.1193712E-04)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3723564 magnetization 

 Broyden mixing:
  rms(total) = 0.43796E-02    rms(broyden)= 0.43776E-02
  rms(prec ) = 0.57641E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  4.9959  2.5687  2.5687  1.1981  1.1981  0.9400  0.8154  0.8154  0.7107  0.7107
  0.5572  0.5572  0.4896  0.3668  0.0583  0.0583  0.0562  0.0426  0.0426  0.0474
  0.0241  0.0241  0.0248  0.0343  0.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.06976176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05392611
  PAW double counting   =     19514.89899674   -19184.01596809
  entropy T*S    EENTRO =        -0.53801483
  eigenvalues    EBANDS =     -2264.51993665
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96568225 eV

  energy without entropy =     -190.42766743  energy(sigma->0) =     -190.78634398


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0208
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6281: real time      1.6286
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6536: real time      1.6546

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1598983E-05  (-0.7074163E-05)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.3723564 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5355.94781500
  -Hartree energ DENC   =    -11442.06967190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.05368267
  PAW double counting   =     19515.00573595   -19184.12322906
  entropy T*S    EENTRO =        -0.53791845
  eigenvalues    EBANDS =     -2264.51935608
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.96568065 eV

  energy without entropy =     -190.42776220  energy(sigma->0) =     -190.78637450


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8639       2 -81.8667       3 -81.8162       4 -81.8670       5 -81.8720
       6 -81.8193       7 -81.7767       8 -81.7735       9 -81.8319      10 -81.7762
      11 -81.7901      12 -81.8432      13 -88.5583      14 -88.5993      15 -89.5813
      16 -88.5357      17 -88.6144      18 -89.5834      19 -88.5162      20 -88.7243
      21 -89.4679      22 -88.5415      23 -88.6816      24 -89.4989      25 -89.1362
      26 -88.9365      27 -88.6776      28 -89.1049      29 -88.9357      30 -88.6429
 
 
 
 E-fermi :   2.6036     XC(G=0):  -6.8175     alpha+bet : -7.7536

 Fermi energy:         2.6036494329

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6560      2.00000
      2     -32.6324      2.00000
      3     -32.6246      2.00000
      4     -32.6159      2.00000
      5     -32.5796      2.00000
      6     -32.5472      2.00000
      7     -32.3653      2.00000
      8     -32.3213      2.00000
      9     -32.3190      2.00000
     10     -32.2976      2.00000
     11     -32.2602      2.00000
     12     -32.2043      2.00000
     13     -16.0198      2.00000
     14     -15.9534      2.00000
     15     -15.9375      2.00000
     16     -15.8963      2.00000
     17     -15.7723      2.00000
     18     -15.7382      2.00000
     19     -15.7333      2.00000
     20     -15.7073      2.00000
     21     -15.6822      2.00000
     22     -15.6700      2.00000
     23     -15.6328      2.00000
     24     -15.5857      2.00000
     25     -15.5595      2.00000
     26     -15.5526      2.00000
     27     -15.5126      2.00000
     28     -15.4935      2.00000
     29     -15.4819      2.00000
     30     -15.4681      2.00000
     31     -15.4267      2.00000
     32     -15.4218      2.00000
     33     -15.3333      2.00000
     34     -15.3271      2.00000
     35     -15.3156      2.00000
     36     -15.2962      2.00000
     37     -15.2637      2.00000
     38     -15.2477      2.00000
     39     -15.2379      2.00000
     40     -15.2275      2.00000
     41     -15.1961      2.00000
     42     -15.1719      2.00000
     43     -15.1556      2.00000
     44     -15.1076      2.00000
     45     -15.0578      2.00000
     46     -15.0177      2.00000
     47     -15.0016      2.00000
     48     -14.8544      2.00000
     49     -10.5468      2.00000
     50     -10.3404      2.00000
     51     -10.2449      2.00000
     52     -10.1627      2.00000
     53      -9.9626      2.00000
     54      -9.8407      2.00000
     55      -9.6921      2.00000
     56      -9.6598      2.00000
     57      -9.6212      2.00000
     58      -9.5248      2.00000
     59      -9.4708      2.00000
     60      -9.3360      2.00000
     61      -9.3126      2.00000
     62      -9.1881      2.00000
     63      -9.1335      2.00000
     64      -9.1185      2.00000
     65      -8.9174      2.00000
     66      -8.8624      2.00000
     67      -2.4377      2.00000
     68      -2.3213      2.00000
     69      -2.1565      2.00000
     70      -2.0683      2.00000
     71      -1.9961      2.00000
     72      -1.8570      2.00000
     73      -1.7011      2.00000
     74      -1.6290      2.00000
     75      -1.5997      2.00000
     76      -1.5866      2.00000
     77      -1.4583      2.00000
     78      -1.3954      2.00000
     79      -1.2901      2.00000
     80      -1.1232      2.00000
     81      -1.0706      2.00000
     82      -1.0271      2.00000
     83      -1.0236      2.00000
     84      -0.9293      2.00000
     85      -0.9140      2.00000
     86      -0.8628      2.00000
     87      -0.7976      2.00000
     88      -0.7091      2.00000
     89      -0.6707      2.00000
     90      -0.6463      2.00000
     91      -0.5947      2.00000
     92      -0.5524      2.00000
     93      -0.5099      2.00000
     94      -0.4455      2.00000
     95      -0.4427      2.00000
     96      -0.3847      2.00000
     97      -0.2757      2.00000
     98      -0.2352      2.00000
     99      -0.2238      2.00000
    100      -0.1799      2.00000
    101      -0.1510      2.00000
    102      -0.0803      2.00000
    103       0.0634      2.00000
    104       0.0966      2.00000
    105       0.1190      2.00000
    106       0.1435      2.00000
    107       0.1737      2.00000
    108       0.2014      2.00000
    109       0.2223      2.00000
    110       0.2925      2.00000
    111       0.3134      2.00000
    112       0.3838      2.00000
    113       0.4469      2.00000
    114       0.4716      2.00000
    115       0.5138      2.00000
    116       0.5634      2.00000
    117       0.7154      2.00000
    118       0.7695      2.00000
    119       1.1749      2.00000
    120       1.2583      2.00000
    121       2.3578      2.07091
    122       2.5661      1.31127
    123       2.5720      1.26442
    124       2.6023      1.01138
    125       2.6133      0.91813
    126       2.6491      0.62594
    127       2.6590      0.55073
    128       2.6643      0.51170
    129       2.6698      0.47287
    130       2.6718      0.45867
    131       2.6865      0.36112
    132       2.6968      0.29847
    133       2.6984      0.28924
    134       2.7022      0.26777
    135       2.7039      0.25829
    136       2.7106      0.22280
    137       2.7153      0.19908
    138       2.7190      0.18145
    139       2.7238      0.15922
    140       2.7286      0.13820
    141       2.7375      0.10257
    142       2.7397      0.09439
    143       2.7452      0.07503
    144       2.7493      0.06140
    145       2.7546      0.04486
    146       2.7559      0.04098
    147       2.7656      0.01497
    148       2.7668      0.01199
    149       2.7732     -0.00248
    150       2.7757     -0.00777
    151       2.7778     -0.01194
    152       2.7813     -0.01862

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6518      2.00000
      2     -32.6341      2.00000
      3     -32.6251      2.00000
      4     -32.6180      2.00000
      5     -32.5796      2.00000
      6     -32.5472      2.00000
      7     -32.3633      2.00000
      8     -32.3214      2.00000
      9     -32.3194      2.00000
     10     -32.2994      2.00000
     11     -32.2560      2.00000
     12     -32.2087      2.00000
     13     -16.0073      2.00000
     14     -15.9556      2.00000
     15     -15.9373      2.00000
     16     -15.9080      2.00000
     17     -15.7579      2.00000
     18     -15.7267      2.00000
     19     -15.7199      2.00000
     20     -15.6927      2.00000
     21     -15.6864      2.00000
     22     -15.6202      2.00000
     23     -15.6023      2.00000
     24     -15.5914      2.00000
     25     -15.5661      2.00000
     26     -15.5398      2.00000
     27     -15.5277      2.00000
     28     -15.4947      2.00000
     29     -15.4791      2.00000
     30     -15.4697      2.00000
     31     -15.4241      2.00000
     32     -15.3986      2.00000
     33     -15.3564      2.00000
     34     -15.3271      2.00000
     35     -15.3049      2.00000
     36     -15.2962      2.00000
     37     -15.2697      2.00000
     38     -15.2573      2.00000
     39     -15.2417      2.00000
     40     -15.2312      2.00000
     41     -15.2102      2.00000
     42     -15.1785      2.00000
     43     -15.1472      2.00000
     44     -15.1190      2.00000
     45     -15.0805      2.00000
     46     -15.0478      2.00000
     47     -15.0056      2.00000
     48     -14.9146      2.00000
     49     -10.4796      2.00000
     50     -10.3372      2.00000
     51     -10.2218      2.00000
     52     -10.1622      2.00000
     53      -9.9419      2.00000
     54      -9.8561      2.00000
     55      -9.6918      2.00000
     56      -9.6584      2.00000
     57      -9.5789      2.00000
     58      -9.4898      2.00000
     59      -9.4358      2.00000
     60      -9.3584      2.00000
     61      -9.3199      2.00000
     62      -9.2241      2.00000
     63      -9.1631      2.00000
     64      -9.1501      2.00000
     65      -8.9388      2.00000
     66      -8.8936      2.00000
     67      -2.4186      2.00000
     68      -2.3864      2.00000
     69      -2.0820      2.00000
     70      -2.0651      2.00000
     71      -2.0141      2.00000
     72      -1.8198      2.00000
     73      -1.7525      2.00000
     74      -1.6891      2.00000
     75      -1.6272      2.00000
     76      -1.5658      2.00000
     77      -1.4500      2.00000
     78      -1.3647      2.00000
     79      -1.2530      2.00000
     80      -1.1930      2.00000
     81      -1.1367      2.00000
     82      -1.0783      2.00000
     83      -1.0560      2.00000
     84      -1.0192      2.00000
     85      -0.8879      2.00000
     86      -0.8535      2.00000
     87      -0.7461      2.00000
     88      -0.7305      2.00000
     89      -0.6860      2.00000
     90      -0.6671      2.00000
     91      -0.6315      2.00000
     92      -0.5481      2.00000
     93      -0.4977      2.00000
     94      -0.4690      2.00000
     95      -0.3843      2.00000
     96      -0.3544      2.00000
     97      -0.2753      2.00000
     98      -0.2261      2.00000
     99      -0.1826      2.00000
    100      -0.1760      2.00000
    101      -0.1193      2.00000
    102      -0.0728      2.00000
    103      -0.0187      2.00000
    104       0.0438      2.00000
    105       0.1065      2.00000
    106       0.1327      2.00000
    107       0.1428      2.00000
    108       0.2233      2.00000
    109       0.2288      2.00000
    110       0.2938      2.00000
    111       0.3133      2.00000
    112       0.4081      2.00000
    113       0.4603      2.00000
    114       0.5168      2.00000
    115       0.6186      2.00000
    116       0.6288      2.00000
    117       0.7354      2.00000
    118       0.8276      2.00000
    119       1.1315      2.00000
    120       1.2179      2.00000
    121       2.4370      1.99603
    122       2.5466      1.46135
    123       2.5603      1.35741
    124       2.6142      0.91096
    125       2.6233      0.83483
    126       2.6438      0.66741
    127       2.6585      0.55472
    128       2.6599      0.54444
    129       2.6639      0.51483
    130       2.6793      0.40743
    131       2.6868      0.35907
    132       2.6942      0.31397
    133       2.7004      0.27813
    134       2.7026      0.26571
    135       2.7076      0.23847
    136       2.7133      0.20903
    137       2.7147      0.20239
    138       2.7210      0.17187
    139       2.7250      0.15389
    140       2.7290      0.13687
    141       2.7350      0.11222
    142       2.7385      0.09885
    143       2.7433      0.08142
    144       2.7489      0.06260
    145       2.7514      0.05479
    146       2.7533      0.04879
    147       2.7602      0.02905
    148       2.7650      0.01637
    149       2.7666      0.01256
    150       2.7680      0.00915
    151       2.7747     -0.00581
    152       2.7802     -0.01650

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6443      2.00000
      2     -32.6392      2.00000
      3     -32.6257      2.00000
      4     -32.6196      2.00000
      5     -32.5796      2.00000
      6     -32.5471      2.00000
      7     -32.3611      2.00000
      8     -32.3215      2.00000
      9     -32.3199      2.00000
     10     -32.3012      2.00000
     11     -32.2507      2.00000
     12     -32.2140      2.00000
     13     -15.9856      2.00000
     14     -15.9750      2.00000
     15     -15.9282      2.00000
     16     -15.9185      2.00000
     17     -15.7345      2.00000
     18     -15.7305      2.00000
     19     -15.7042      2.00000
     20     -15.7034      2.00000
     21     -15.6225      2.00000
     22     -15.6118      2.00000
     23     -15.6030      2.00000
     24     -15.5926      2.00000
     25     -15.5571      2.00000
     26     -15.5433      2.00000
     27     -15.4955      2.00000
     28     -15.4791      2.00000
     29     -15.4752      2.00000
     30     -15.4615      2.00000
     31     -15.4283      2.00000
     32     -15.4109      2.00000
     33     -15.3508      2.00000
     34     -15.3405      2.00000
     35     -15.2977      2.00000
     36     -15.2877      2.00000
     37     -15.2841      2.00000
     38     -15.2629      2.00000
     39     -15.2496      2.00000
     40     -15.2299      2.00000
     41     -15.2104      2.00000
     42     -15.1940      2.00000
     43     -15.1446      2.00000
     44     -15.1324      2.00000
     45     -15.1146      2.00000
     46     -15.0962      2.00000
     47     -14.9960      2.00000
     48     -14.9763      2.00000
     49     -10.3744      2.00000
     50     -10.3694      2.00000
     51     -10.1900      2.00000
     52     -10.1711      2.00000
     53      -9.9047      2.00000
     54      -9.8785      2.00000
     55      -9.6848      2.00000
     56      -9.6823      2.00000
     57      -9.4860      2.00000
     58      -9.4541      2.00000
     59      -9.4181      2.00000
     60      -9.4052      2.00000
     61      -9.2704      2.00000
     62      -9.2583      2.00000
     63      -9.2256      2.00000
     64      -9.2183      2.00000
     65      -8.9575      2.00000
     66      -8.9192      2.00000
     67      -2.4153      2.00000
     68      -2.3985      2.00000
     69      -2.0572      2.00000
     70      -2.0495      2.00000
     71      -1.9370      2.00000
     72      -1.9289      2.00000
     73      -1.7882      2.00000
     74      -1.7771      2.00000
     75      -1.5221      2.00000
     76      -1.5156      2.00000
     77      -1.4604      2.00000
     78      -1.4487      2.00000
     79      -1.2961      2.00000
     80      -1.2773      2.00000
     81      -1.1204      2.00000
     82      -1.1153      2.00000
     83      -1.0103      2.00000
     84      -1.0061      2.00000
     85      -0.9088      2.00000
     86      -0.8963      2.00000
     87      -0.8129      2.00000
     88      -0.8055      2.00000
     89      -0.6347      2.00000
     90      -0.6138      2.00000
     91      -0.5957      2.00000
     92      -0.5653      2.00000
     93      -0.4895      2.00000
     94      -0.4776      2.00000
     95      -0.4052      2.00000
     96      -0.3747      2.00000
     97      -0.2244      2.00000
     98      -0.2199      2.00000
     99      -0.1736      2.00000
    100      -0.1448      2.00000
    101      -0.0738      2.00000
    102      -0.0695      2.00000
    103      -0.0206      2.00000
    104       0.0054      2.00000
    105       0.0682      2.00000
    106       0.1011      2.00000
    107       0.1662      2.00000
    108       0.1989      2.00000
    109       0.2350      2.00000
    110       0.2545      2.00000
    111       0.3538      2.00000
    112       0.3776      2.00000
    113       0.5311      2.00000
    114       0.5648      2.00000
    115       0.6692      2.00000
    116       0.6828      2.00000
    117       0.8108      2.00000
    118       0.8245      2.00000
    119       1.1239      2.00000
    120       1.1560      2.00000
    121       2.5117      1.69467
    122       2.5128      1.68790
    123       2.5923      1.09594
    124       2.5944      1.07823
    125       2.6333      0.75183
    126       2.6390      0.70578
    127       2.6528      0.59776
    128       2.6574      0.56294
    129       2.6727      0.45252
    130       2.6744      0.44100
    131       2.6832      0.38190
    132       2.6861      0.36355
    133       2.6946      0.31125
    134       2.6999      0.28049
    135       2.7064      0.24512
    136       2.7075      0.23915
    137       2.7208      0.17274
    138       2.7234      0.16129
    139       2.7317      0.12564
    140       2.7361      0.10812
    141       2.7372      0.10382
    142       2.7406      0.09100
    143       2.7416      0.08768
    144       2.7452      0.07506
    145       2.7490      0.06226
    146       2.7513      0.05490
    147       2.7542      0.04599
    148       2.7571      0.03767
    149       2.7643      0.01814
    150       2.7655      0.01513
    151       2.7760     -0.00848
    152       2.7797     -0.01556

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6559      2.00000
      2     -32.6324      2.00000
      3     -32.6246      2.00000
      4     -32.6159      2.00000
      5     -32.5796      2.00000
      6     -32.5472      2.00000
      7     -32.3652      2.00000
      8     -32.3214      2.00000
      9     -32.3189      2.00000
     10     -32.2976      2.00000
     11     -32.2602      2.00000
     12     -32.2042      2.00000
     13     -16.0200      2.00000
     14     -15.9525      2.00000
     15     -15.9368      2.00000
     16     -15.8958      2.00000
     17     -15.7555      2.00000
     18     -15.7514      2.00000
     19     -15.7255      2.00000
     20     -15.7067      2.00000
     21     -15.7015      2.00000
     22     -15.6646      2.00000
     23     -15.6531      2.00000
     24     -15.5947      2.00000
     25     -15.5389      2.00000
     26     -15.5298      2.00000
     27     -15.5029      2.00000
     28     -15.4932      2.00000
     29     -15.4733      2.00000
     30     -15.4693      2.00000
     31     -15.4609      2.00000
     32     -15.4309      2.00000
     33     -15.3618      2.00000
     34     -15.3121      2.00000
     35     -15.2987      2.00000
     36     -15.2930      2.00000
     37     -15.2603      2.00000
     38     -15.2493      2.00000
     39     -15.2368      2.00000
     40     -15.2215      2.00000
     41     -15.1948      2.00000
     42     -15.1717      2.00000
     43     -15.1469      2.00000
     44     -15.1130      2.00000
     45     -15.0456      2.00000
     46     -15.0322      2.00000
     47     -15.0079      2.00000
     48     -14.8545      2.00000
     49     -10.5194      2.00000
     50     -10.3749      2.00000
     51     -10.2509      2.00000
     52     -10.1594      2.00000
     53      -9.9603      2.00000
     54      -9.8399      2.00000
     55      -9.7064      2.00000
     56      -9.6738      2.00000
     57      -9.5664      2.00000
     58      -9.5528      2.00000
     59      -9.4351      2.00000
     60      -9.3477      2.00000
     61      -9.3108      2.00000
     62      -9.2101      2.00000
     63      -9.1561      2.00000
     64      -9.0890      2.00000
     65      -8.9143      2.00000
     66      -8.8678      2.00000
     67      -2.4429      2.00000
     68      -2.3122      2.00000
     69      -2.1546      2.00000
     70      -2.0674      2.00000
     71      -1.9740      2.00000
     72      -1.8647      2.00000
     73      -1.7099      2.00000
     74      -1.6948      2.00000
     75      -1.6202      2.00000
     76      -1.4948      2.00000
     77      -1.3844      2.00000
     78      -1.3214      2.00000
     79      -1.3010      2.00000
     80      -1.2852      2.00000
     81      -1.1134      2.00000
     82      -1.0622      2.00000
     83      -0.9919      2.00000
     84      -0.9835      2.00000
     85      -0.9636      2.00000
     86      -0.8305      2.00000
     87      -0.7645      2.00000
     88      -0.7311      2.00000
     89      -0.6759      2.00000
     90      -0.6227      2.00000
     91      -0.5916      2.00000
     92      -0.5482      2.00000
     93      -0.5028      2.00000
     94      -0.4651      2.00000
     95      -0.3544      2.00000
     96      -0.3268      2.00000
     97      -0.2955      2.00000
     98      -0.2723      2.00000
     99      -0.1871      2.00000
    100      -0.1726      2.00000
    101      -0.0608      2.00000
    102      -0.0117      2.00000
    103       0.0289      2.00000
    104       0.0565      2.00000
    105       0.0945      2.00000
    106       0.1146      2.00000
    107       0.1672      2.00000
    108       0.1727      2.00000
    109       0.2148      2.00000
    110       0.2554      2.00000
    111       0.3172      2.00000
    112       0.3649      2.00000
    113       0.4281      2.00000
    114       0.4863      2.00000
    115       0.5070      2.00000
    116       0.6140      2.00000
    117       0.7302      2.00000
    118       0.7548      2.00000
    119       1.1881      2.00000
    120       1.2294      2.00000
    121       2.3584      2.07092
    122       2.5639      1.32912
    123       2.5705      1.27611
    124       2.6053      0.98613
    125       2.6175      0.88318
    126       2.6534      0.59276
    127       2.6587      0.55282
    128       2.6660      0.49947
    129       2.6695      0.47486
    130       2.6806      0.39932
    131       2.6864      0.36161
    132       2.6901      0.33894
    133       2.6949      0.30993
    134       2.6990      0.28562
    135       2.7051      0.25165
    136       2.7099      0.22653
    137       2.7171      0.19027
    138       2.7215      0.16980
    139       2.7269      0.14569
    140       2.7307      0.12948
    141       2.7347      0.11362
    142       2.7437      0.08015
    143       2.7472      0.06811
    144       2.7501      0.05886
    145       2.7530      0.04959
    146       2.7587      0.03319
    147       2.7637      0.01988
    148       2.7666      0.01259
    149       2.7703      0.00393
    150       2.7738     -0.00375
    151       2.7775     -0.01146
    152       2.7790     -0.01423

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6518      2.00000
      2     -32.6341      2.00000
      3     -32.6250      2.00000
      4     -32.6180      2.00000
      5     -32.5796      2.00000
      6     -32.5472      2.00000
      7     -32.3632      2.00000
      8     -32.3215      2.00000
      9     -32.3194      2.00000
     10     -32.2994      2.00000
     11     -32.2560      2.00000
     12     -32.2086      2.00000
     13     -16.0073      2.00000
     14     -15.9554      2.00000
     15     -15.9362      2.00000
     16     -15.9077      2.00000
     17     -15.7470      2.00000
     18     -15.7436      2.00000
     19     -15.7116      2.00000
     20     -15.6849      2.00000
     21     -15.6810      2.00000
     22     -15.6422      2.00000
     23     -15.6226      2.00000
     24     -15.5905      2.00000
     25     -15.5630      2.00000
     26     -15.5312      2.00000
     27     -15.5177      2.00000
     28     -15.4942      2.00000
     29     -15.4741      2.00000
     30     -15.4610      2.00000
     31     -15.4314      2.00000
     32     -15.4117      2.00000
     33     -15.3503      2.00000
     34     -15.3440      2.00000
     35     -15.2956      2.00000
     36     -15.2875      2.00000
     37     -15.2701      2.00000
     38     -15.2551      2.00000
     39     -15.2443      2.00000
     40     -15.2193      2.00000
     41     -15.2080      2.00000
     42     -15.1846      2.00000
     43     -15.1375      2.00000
     44     -15.1235      2.00000
     45     -15.0814      2.00000
     46     -15.0558      2.00000
     47     -15.0073      2.00000
     48     -14.9144      2.00000
     49     -10.4615      2.00000
     50     -10.3553      2.00000
     51     -10.2262      2.00000
     52     -10.1608      2.00000
     53      -9.9424      2.00000
     54      -9.8638      2.00000
     55      -9.6869      2.00000
     56      -9.6716      2.00000
     57      -9.5408      2.00000
     58      -9.5203      2.00000
     59      -9.3984      2.00000
     60      -9.3538      2.00000
     61      -9.3286      2.00000
     62      -9.2535      2.00000
     63      -9.1811      2.00000
     64      -9.1208      2.00000
     65      -8.9385      2.00000
     66      -8.8973      2.00000
     67      -2.4313      2.00000
     68      -2.3764      2.00000
     69      -2.0764      2.00000
     70      -2.0575      2.00000
     71      -1.9998      2.00000
     72      -1.8157      2.00000
     73      -1.7626      2.00000
     74      -1.7452      2.00000
     75      -1.6387      2.00000
     76      -1.5012      2.00000
     77      -1.4073      2.00000
     78      -1.3369      2.00000
     79      -1.2720      2.00000
     80      -1.2602      2.00000
     81      -1.1576      2.00000
     82      -1.1336      2.00000
     83      -1.0222      2.00000
     84      -0.9692      2.00000
     85      -0.9232      2.00000
     86      -0.8777      2.00000
     87      -0.7784      2.00000
     88      -0.7289      2.00000
     89      -0.6716      2.00000
     90      -0.6378      2.00000
     91      -0.6149      2.00000
     92      -0.5570      2.00000
     93      -0.4783      2.00000
     94      -0.4502      2.00000
     95      -0.3810      2.00000
     96      -0.3259      2.00000
     97      -0.2947      2.00000
     98      -0.2491      2.00000
     99      -0.2100      2.00000
    100      -0.1548      2.00000
    101      -0.1359      2.00000
    102      -0.0520      2.00000
    103       0.0114      2.00000
    104       0.0360      2.00000
    105       0.1109      2.00000
    106       0.1413      2.00000
    107       0.1972      2.00000
    108       0.2396      2.00000
    109       0.2552      2.00000
    110       0.2656      2.00000
    111       0.2905      2.00000
    112       0.3821      2.00000
    113       0.4378      2.00000
    114       0.4539      2.00000
    115       0.6258      2.00000
    116       0.6379      2.00000
    117       0.7272      2.00000
    118       0.8292      2.00000
    119       1.1583      2.00000
    120       1.2146      2.00000
    121       2.4376      1.99479
    122       2.5499      1.43718
    123       2.5591      1.36656
    124       2.6147      0.90657
    125       2.6227      0.83938
    126       2.6428      0.67566
    127       2.6607      0.53814
    128       2.6625      0.52479
    129       2.6651      0.50609
    130       2.6863      0.36207
    131       2.6875      0.35462
    132       2.6917      0.32896
    133       2.6957      0.30529
    134       2.7043      0.25636
    135       2.7069      0.24213
    136       2.7118      0.21673
    137       2.7163      0.19419
    138       2.7232      0.16199
    139       2.7263      0.14805
    140       2.7314      0.12683
    141       2.7335      0.11829
    142       2.7404      0.09178
    143       2.7450      0.07571
    144       2.7499      0.05926
    145       2.7531      0.04954
    146       2.7562      0.04013
    147       2.7576      0.03630
    148       2.7598      0.03006
    149       2.7649      0.01682
    150       2.7692      0.00628
    151       2.7721     -0.00019
    152       2.7807     -0.01745

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6443      2.00000
      2     -32.6392      2.00000
      3     -32.6257      2.00000
      4     -32.6196      2.00000
      5     -32.5795      2.00000
      6     -32.5471      2.00000
      7     -32.3611      2.00000
      8     -32.3215      2.00000
      9     -32.3199      2.00000
     10     -32.3012      2.00000
     11     -32.2507      2.00000
     12     -32.2139      2.00000
     13     -15.9855      2.00000
     14     -15.9748      2.00000
     15     -15.9277      2.00000
     16     -15.9179      2.00000
     17     -15.7338      2.00000
     18     -15.7307      2.00000
     19     -15.7020      2.00000
     20     -15.6977      2.00000
     21     -15.6242      2.00000
     22     -15.6169      2.00000
     23     -15.6005      2.00000
     24     -15.5930      2.00000
     25     -15.5730      2.00000
     26     -15.5580      2.00000
     27     -15.4976      2.00000
     28     -15.4796      2.00000
     29     -15.4548      2.00000
     30     -15.4521      2.00000
     31     -15.4393      2.00000
     32     -15.4142      2.00000
     33     -15.3318      2.00000
     34     -15.3267      2.00000
     35     -15.3004      2.00000
     36     -15.2910      2.00000
     37     -15.2855      2.00000
     38     -15.2647      2.00000
     39     -15.2537      2.00000
     40     -15.2266      2.00000
     41     -15.2140      2.00000
     42     -15.2011      2.00000
     43     -15.1374      2.00000
     44     -15.1300      2.00000
     45     -15.1210      2.00000
     46     -15.0980      2.00000
     47     -14.9965      2.00000
     48     -14.9770      2.00000
     49     -10.3730      2.00000
     50     -10.3681      2.00000
     51     -10.1899      2.00000
     52     -10.1719      2.00000
     53      -9.9080      2.00000
     54      -9.8823      2.00000
     55      -9.6871      2.00000
     56      -9.6834      2.00000
     57      -9.4865      2.00000
     58      -9.4406      2.00000
     59      -9.4070      2.00000
     60      -9.3836      2.00000
     61      -9.3124      2.00000
     62      -9.3006      2.00000
     63      -9.2005      2.00000
     64      -9.1912      2.00000
     65      -8.9606      2.00000
     66      -8.9215      2.00000
     67      -2.4193      2.00000
     68      -2.4022      2.00000
     69      -2.0744      2.00000
     70      -2.0589      2.00000
     71      -1.9157      2.00000
     72      -1.9083      2.00000
     73      -1.7819      2.00000
     74      -1.7716      2.00000
     75      -1.5491      2.00000
     76      -1.5447      2.00000
     77      -1.4061      2.00000
     78      -1.3902      2.00000
     79      -1.3088      2.00000
     80      -1.3035      2.00000
     81      -1.1561      2.00000
     82      -1.1385      2.00000
     83      -0.9803      2.00000
     84      -0.9678      2.00000
     85      -0.9078      2.00000
     86      -0.8995      2.00000
     87      -0.8385      2.00000
     88      -0.8262      2.00000
     89      -0.6962      2.00000
     90      -0.6937      2.00000
     91      -0.5363      2.00000
     92      -0.5160      2.00000
     93      -0.4540      2.00000
     94      -0.4392      2.00000
     95      -0.4347      2.00000
     96      -0.3946      2.00000
     97      -0.2425      2.00000
     98      -0.2334      2.00000
     99      -0.1713      2.00000
    100      -0.1424      2.00000
    101      -0.0935      2.00000
    102      -0.0744      2.00000
    103       0.0269      2.00000
    104       0.0436      2.00000
    105       0.0875      2.00000
    106       0.1203      2.00000
    107       0.1364      2.00000
    108       0.1408      2.00000
    109       0.2966      2.00000
    110       0.3069      2.00000
    111       0.3628      2.00000
    112       0.3796      2.00000
    113       0.4651      2.00000
    114       0.4951      2.00000
    115       0.6792      2.00000
    116       0.6863      2.00000
    117       0.8118      2.00000
    118       0.8315      2.00000
    119       1.1298      2.00000
    120       1.1633      2.00000
    121       2.5151      1.67413
    122       2.5165      1.66587
    123       2.5897      1.11738
    124       2.5922      1.09632
    125       2.6330      0.75448
    126       2.6415      0.68610
    127       2.6537      0.59062
    128       2.6563      0.57073
    129       2.6713      0.46214
    130       2.6743      0.44126
    131       2.6843      0.37500
    132       2.6857      0.36646
    133       2.6958      0.30462
    134       2.7007      0.27610
    135       2.7064      0.24496
    136       2.7080      0.23620
    137       2.7230      0.16298
    138       2.7258      0.15026
    139       2.7319      0.12472
    140       2.7331      0.11963
    141       2.7400      0.09318
    142       2.7427      0.08372
    143       2.7443      0.07783
    144       2.7473      0.06787
    145       2.7498      0.05958
    146       2.7509      0.05630
    147       2.7544      0.04543
    148       2.7565      0.03937
    149       2.7619      0.02456
    150       2.7642      0.01849
    151       2.7763     -0.00907
    152       2.7793     -0.01482


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.375 -18.248   0.056  -0.112   0.045  -0.035   0.066  -0.027
-18.248   9.382  -0.027   0.054  -0.022   0.021  -0.041   0.017
  0.056  -0.027  13.401   0.001   0.002  -6.390  -0.001  -0.001
 -0.112   0.054   0.001  13.392   0.000  -0.001  -6.371  -0.002
  0.045  -0.022   0.002   0.000  13.390  -0.001  -0.002  -6.376
 -0.035   0.021  -6.390  -0.001  -0.001  14.264   0.002   0.003
  0.066  -0.041  -0.001  -6.371  -0.002   0.002  14.246   0.002
 -0.027   0.017  -0.001  -0.002  -6.376   0.003   0.002  14.248
  0.003   0.000   0.017  -0.001   0.017  -0.007   0.000  -0.009
  0.001  -0.000  -0.034   0.017  -0.001   0.014  -0.009   0.000
 -0.000   0.000  -0.010  -0.043  -0.009   0.005   0.018   0.004
 -0.000  -0.000  -0.001   0.014  -0.035   0.000  -0.007   0.015
 -0.004   0.001  -0.018  -0.001   0.013   0.009   0.000  -0.006
 -0.005  -0.000  -0.032   0.002  -0.032   0.016  -0.000   0.018
 -0.003   0.000   0.064  -0.033   0.002  -0.031   0.018  -0.000
  0.003  -0.001   0.020   0.081   0.018  -0.011  -0.039  -0.008
 -0.001   0.000   0.002  -0.026   0.067  -0.000   0.014  -0.032
  0.009  -0.002   0.036   0.001  -0.025  -0.019  -0.000   0.012
 -0.000  -0.000  -0.004   0.001  -0.004   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.000  -0.000  -0.009  -0.002   0.002   0.001   0.001
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 -0.000  -0.000  -0.004   0.001  -0.004   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.000  -0.000  -0.009  -0.002   0.002   0.001   0.001
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.032   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.032   0.573   0.011  -0.134   0.039  -0.002   0.024  -0.007  -0.021  -0.041  -0.076   0.044  -0.045  -0.005  -0.009  -0.011
  0.003   0.011   2.022  -0.003  -0.008  -0.007   0.002   0.005   0.017  -0.076   0.012  -0.032   0.017  -0.001  -0.006   0.003
 -0.008  -0.134  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.012  -0.083  -0.002  -0.000  -0.004  -0.001  -0.006
  0.004   0.039  -0.008   0.003   2.020   0.005  -0.002  -0.005   0.009  -0.031  -0.035  -0.075   0.036  -0.001  -0.003  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.006   0.019  -0.005   0.012  -0.005  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.001   0.011  -0.007   0.019   0.003   0.000   0.002  -0.001   0.003
  0.002  -0.007   0.005  -0.002  -0.005  -0.001   0.001   0.006  -0.003   0.011   0.012   0.018  -0.009  -0.000   0.002   0.002
  0.008  -0.021   0.017  -0.031   0.009  -0.006   0.011  -0.003   0.350  -0.041   0.113   0.023   0.014   0.051  -0.007   0.019
  0.004  -0.041  -0.076   0.012  -0.031   0.019  -0.007   0.011  -0.041   0.335  -0.041   0.105   0.045  -0.007   0.049  -0.006
  0.012  -0.076   0.012  -0.083  -0.035  -0.005   0.019   0.012   0.113  -0.041   0.322   0.028   0.037   0.020  -0.006   0.045
 -0.005   0.044  -0.032  -0.002  -0.075   0.012   0.003   0.018   0.023   0.105   0.028   0.306   0.061   0.002   0.017   0.005
  0.001  -0.045   0.017  -0.000   0.036  -0.005   0.000  -0.009   0.014   0.045   0.037   0.061   0.475   0.003   0.010   0.005
  0.002  -0.005  -0.001  -0.004  -0.001  -0.001   0.002  -0.000   0.051  -0.007   0.020   0.002   0.003   0.008  -0.001   0.003
  0.001  -0.009  -0.006  -0.001  -0.003   0.003  -0.001   0.002  -0.007   0.049  -0.006   0.017   0.010  -0.001   0.008  -0.001
  0.001  -0.011   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.045   0.005   0.005   0.003  -0.001   0.007
 -0.000   0.006  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.002   0.017   0.005   0.044   0.011   0.000   0.003   0.001
 -0.002  -0.007   0.005   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.001   0.002   0.001
 -0.014   0.076  -0.026   0.025  -0.077   0.016  -0.012   0.011  -0.106   0.036  -0.153  -0.112  -0.273  -0.016   0.003  -0.022
  0.033  -0.395  -0.005  -0.018  -0.005   0.018  -0.030  -0.001  -0.296   0.117  -0.144   0.017   0.061  -0.046   0.022  -0.021
 -0.006   0.191  -0.150  -0.028   0.077   0.023   0.014  -0.039   0.040  -0.346   0.035  -0.227  -0.248   0.007  -0.058   0.006
  0.002   0.085   0.027  -0.149  -0.021  -0.010   0.017   0.000   0.149  -0.033  -0.104  -0.052  -0.038   0.022  -0.008  -0.016
  0.022  -0.216   0.081   0.057  -0.128  -0.040  -0.011   0.014  -0.046  -0.239   0.004  -0.365  -0.268  -0.005  -0.038   0.000
  0.002   0.028   0.058  -0.001   0.075  -0.026   0.003  -0.025   0.056  -0.228  -0.013  -0.194  -0.215   0.008  -0.038  -0.001
 -0.018  -0.002   0.133   0.036  -0.002  -0.032  -0.019  -0.000  -0.164   0.181  -0.146   0.038   0.447  -0.028   0.031  -0.020
  0.014  -0.059   0.045  -0.028   0.089  -0.023   0.013  -0.015   0.159  -0.020   0.161   0.128   0.287   0.021  -0.002   0.024
 -0.036   0.428   0.007   0.009  -0.001  -0.019   0.034   0.004   0.318  -0.146   0.171  -0.022  -0.058   0.052  -0.025   0.024
  0.007  -0.201   0.180   0.037  -0.093  -0.032  -0.017   0.044  -0.009   0.414  -0.068   0.266   0.252  -0.005   0.068  -0.009
 -0.002  -0.073  -0.028   0.166   0.027   0.010  -0.021  -0.002  -0.173   0.044   0.129   0.052   0.030  -0.026   0.009   0.020
 -0.024   0.247  -0.094  -0.062   0.145   0.044   0.011  -0.019   0.074   0.267  -0.039   0.418   0.301   0.008   0.042  -0.003
 -0.002  -0.023  -0.066   0.004  -0.088   0.028  -0.005   0.029  -0.044   0.275   0.000   0.232   0.218  -0.008   0.044   0.000
  0.018   0.004  -0.150  -0.041  -0.001   0.037   0.021   0.001   0.214  -0.199   0.145  -0.024  -0.542   0.034  -0.034   0.022


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0443: real time      0.0444
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7599: real time      0.7601
    STRESS:  cpu time      1.0812: real time      1.0814
    FORCOR:  cpu time      0.0207: real time      0.0207
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4305.05911  4018.23410-13679.28610   -18.50536   -20.46405   278.82234
  Hartree  9231.58328  8827.15364 -6616.57442    -8.71063   -12.38101   126.75437
  E(xc)   -1030.65992 -1030.14600 -1034.28417    -0.08956    -0.06971     0.91402
  Local  -18488.55265-17793.75558 15363.20182    27.55008    32.99976  -405.56149
  n-local  2081.97782  2081.70978  2096.17104     0.29618     0.20628    -4.88388
  augment  -541.81639  -540.67757  -537.26829     0.22662     0.13083    -0.30956
  Kinetic  3919.22150  3908.75193  3887.17911    -0.81865    -0.14084     6.96848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.47660   -15.01905    -7.15034    -0.05132     0.28126     2.70427
  in kB     -12.10211   -19.18011    -9.13136    -0.06553     0.35918     3.45350
  external pressure =      -13.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.608E+02 -.114E+03 0.608E+03   0.586E+02 0.112E+03 -.602E+03   0.199E+01 0.305E+01 -.498E+01   0.321E-04 0.491E-01 0.700E-02
   -.102E+03 -.228E+03 -.586E+03   0.984E+02 0.227E+03 0.581E+03   0.354E+01 0.179E+01 0.503E+01   -.271E-02 0.309E-01 0.786E-02
   0.966E+02 -.143E+03 -.154E+02   -.944E+02 0.143E+03 0.115E+02   -.225E+01 -.842E+00 0.383E+01   -.221E-02 0.397E-01 0.174E-01
   -.621E+02 0.110E+03 0.600E+03   0.595E+02 -.108E+03 -.595E+03   0.226E+01 -.287E+01 -.480E+01   -.213E-03 -.290E-01 0.698E-02
   -.102E+03 0.210E+03 -.586E+03   0.986E+02 -.209E+03 0.581E+03   0.412E+01 -.663E+00 0.503E+01   0.117E-02 -.211E-01 -.168E-01
   0.995E+02 0.144E+03 -.193E+02   -.971E+02 -.145E+03 0.155E+02   -.247E+01 0.101E+01 0.360E+01   -.131E-02 -.482E-01 0.274E-02
   0.195E+02 -.208E+02 0.649E+03   -.184E+02 0.197E+02 -.643E+03   -.116E+01 0.585E+00 -.460E+01   -.154E-02 -.168E-01 0.242E-02
   -.169E+01 0.697E+02 -.508E+03   0.109E+01 -.671E+02 0.505E+03   0.654E+00 -.283E+01 0.308E+01   -.167E-02 -.803E-02 0.267E-01
   0.246E+02 0.937E+01 -.685E+02   -.244E+02 -.881E+01 0.656E+02   -.310E+00 -.538E+00 0.286E+01   -.340E-02 0.402E-01 -.388E-03
   0.205E+02 0.360E+02 0.646E+03   -.194E+02 -.347E+02 -.641E+03   -.121E+01 -.831E+00 -.448E+01   0.545E-02 -.530E-01 0.167E-02
   0.234E+01 -.525E+02 -.517E+03   -.271E+01 0.499E+02 0.514E+03   0.428E+00 0.274E+01 0.321E+01   0.627E-02 -.312E-01 0.797E-02
   0.192E+02 -.251E+02 -.801E+02   -.192E+02 0.246E+02 0.771E+02   0.394E-01 0.500E+00 0.297E+01   0.683E-02 0.174E-01 -.316E-02
   0.114E+02 -.545E+02 0.355E+03   -.104E+02 0.552E+02 -.354E+03   -.751E+00 -.114E+01 -.987E+00   -.122E-01 0.222E-01 0.762E-02
   0.113E+02 -.870E+02 -.336E+03   -.120E+02 0.862E+02 0.336E+03   0.755E+00 0.726E+00 0.241E+00   -.831E-02 0.121E-01 -.680E-02
   0.112E+02 0.413E+01 0.204E+02   -.113E+02 -.418E+01 -.203E+02   0.124E+00 -.205E-01 -.179E-01   -.736E-02 -.937E-02 0.191E-01
   0.146E+02 0.478E+02 0.352E+03   -.135E+02 -.486E+02 -.351E+03   -.882E+00 0.116E+01 -.798E+00   0.147E-01 0.247E-01 0.998E-02
   0.100E+02 0.842E+02 -.338E+03   -.105E+02 -.833E+02 0.337E+03   0.387E+00 -.757E+00 0.136E+00   0.949E-02 0.684E-02 -.995E-02
   0.842E+01 0.368E+01 0.208E+02   -.855E+01 -.359E+01 -.205E+02   0.768E-01 0.197E-01 -.218E+00   0.958E-02 -.204E-01 0.222E-01
   0.517E+02 0.497E+02 0.341E+03   -.527E+02 -.492E+02 -.341E+03   0.141E+01 0.110E-01 0.259E+00   0.184E-01 -.989E-02 -.175E-02
   0.119E+03 0.117E+03 -.358E+03   -.118E+03 -.117E+03 0.358E+03   -.103E+01 0.602E-01 -.229E+00   0.686E-02 -.191E-01 0.543E-03
   -.343E+02 0.482E+02 0.282E+02   0.348E+02 -.487E+02 -.283E+02   -.479E+00 0.611E+00 -.147E+00   0.131E-01 -.432E-01 -.430E-02
   0.519E+02 -.511E+02 0.345E+03   -.529E+02 0.505E+02 -.345E+03   0.143E+01 0.828E-02 -.408E-02   -.571E-02 0.314E-01 0.543E-02
   0.119E+03 -.124E+03 -.359E+03   -.119E+03 0.124E+03 0.359E+03   -.876E+00 0.440E+00 -.254E+00   0.231E-02 0.119E-01 0.452E-02
   -.301E+02 -.489E+02 0.348E+02   0.305E+02 0.494E+02 -.350E+02   -.409E+00 -.592E+00 0.230E-01   0.272E-03 0.224E-01 0.245E-01
   -.529E+02 -.643E+02 -.775E+02   0.528E+02 0.635E+02 0.775E+02   0.224E+00 0.736E+00 0.343E-01   0.551E-02 0.230E-01 0.930E-02
   -.212E+02 -.503E+02 0.301E+03   0.219E+02 0.511E+02 -.301E+03   -.143E+01 -.135E+01 -.125E+01   0.940E-02 0.134E-01 -.520E-03
   -.814E+02 -.767E+02 -.339E+03   0.807E+02 0.763E+02 0.338E+03   0.845E+00 0.452E+00 0.808E-01   -.125E-02 0.483E-02 0.310E-02
   -.498E+02 0.542E+02 -.840E+02   0.497E+02 -.536E+02 0.840E+02   0.825E-01 -.592E+00 -.583E-01   -.212E-01 -.840E-02 -.141E-01
   -.210E+02 0.544E+02 0.299E+03   0.218E+02 -.552E+02 -.299E+03   -.144E+01 0.133E+01 -.121E+01   -.174E-01 -.506E-01 -.145E-02
   -.758E+02 0.981E+02 -.335E+03   0.752E+02 -.969E+02 0.334E+03   0.651E+00 -.150E+01 0.199E+00   -.156E-02 -.176E-01 0.356E-03
 -----------------------------------------------------------------------------------------------
   -.436E+01 -.678E+00 -.670E+01   -.284E-13 -.171E-12 0.739E-12   0.433E+01 0.713E+00 0.656E+01   0.213E-01 -.358E-01 0.128E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.275501      0.593988      0.631096
      1.65884      4.19302      4.52071         0.177921     -0.030606     -0.105754
      5.58311      3.23693      2.30944        -0.085891     -0.172358     -0.090597
      5.59290     10.85131      0.43811        -0.305647     -0.626863      0.771270
      5.26830     11.02196      4.51472         0.505811      0.218186     -0.145486
      1.85322     12.09353      2.32809        -0.070804      0.077061     -0.186215
      0.94817      0.63679      0.43811        -0.021115     -0.471373      0.766127
      0.50392      0.65644      4.37444         0.058213     -0.205524     -0.122833
      6.37311      7.15521      2.28161        -0.101886      0.063523     -0.051907
      4.66562     14.69641      0.43811        -0.068977      0.386414      0.819699
      4.20917     14.68562      4.41525         0.065428      0.090395     -0.189464
      2.63624      8.14838      2.30693         0.040641      0.016772     -0.056658
      1.06958      7.21918      0.43811         0.296802     -0.386310     -0.126046
      0.83251      6.74414      4.19707         0.083067     -0.064697     -0.025127
      6.10169      0.46042      2.34756         0.012039     -0.081051      0.122958
      4.78703      8.11402      0.43811         0.227476      0.390402     -0.056288
      4.59470      8.44056      4.22727        -0.080870      0.154491     -0.060889
      2.40285     14.87490      2.35728        -0.043125      0.087236      0.093937
      2.71433     10.43072      0.43811         0.446322      0.510758      0.306942
      2.94110     12.31251      5.06596        -0.172117     -0.020388     -0.026311
      4.70124     12.59080      2.34853        -0.020679      0.035413     -0.240711
      6.43178      4.90248      0.43811         0.453727     -0.483449      0.191821
      6.67053      2.97007      5.04444        -0.134367      0.159439     -0.066897
      0.98056      2.73164      2.31429         0.010371     -0.073367     -0.128736
      3.55228      5.24873      2.58695         0.095498      0.014020      0.007412
      3.75909      2.19525      0.43811        -0.641711     -0.562137     -0.864058
      2.78259      1.64419      5.49171         0.122981      0.029584     -0.223808
      7.28478     10.03861      2.61389         0.018362      0.058801     -0.030276
      0.04164     13.13795      0.43811        -0.655638      0.544534     -0.832020
     -0.90951     13.77437      5.42636         0.063668     -0.252894     -0.081180
 -----------------------------------------------------------------------------------
    total drift:                               -0.007510     -0.001186     -0.006881


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -190.96568065 eV

  energy  without entropy=     -190.42776220  energy(sigma->0) =     -190.78637450
 
 d Force = 0.9631770E-01[ 0.781E-01, 0.115E+00]  d Energy = 0.9640314E-01-0.854E-04
 d Force =-0.2832408E+02[-0.287E+02,-0.279E+02]  d Ewald  =-0.2832395E+02-0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0252: real time      0.0252


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -9.47660     -0.05132      2.70427
     -0.05132    -15.01905      0.28126
      2.70427      0.28126     -7.15034
  FORCES: max atom, RMS     0.569751    0.181818
  FORCE total and by dimension    0.995857    0.505811
  Stress total and by dimension   19.526775   15.019052
 Conjugate gradient step on ions:
 trial-energy change:   -0.096403  1 .order   -0.096318   -0.114555   -0.078081
  (g-gl).g = 0.776E-01      g.g   = 0.937E-01  gl.gl    = 0.186E+00
 g(Force)  = 0.937E-01   g(Stress)= 0.000E+00 ortho     = 0.719E-02
 gamma     =   0.41752
 trial     =   1.18444
 opt step  =   3.72001  (harmonic =   3.72001) maximal distance =0.11117706
 next E    =  -191.049170   (d E  =  -0.17989)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0050: real time      0.0078
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1958: real time      0.1960
     LOOP+:  cpu time     74.5618: real time     74.7538


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0211
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.0981: real time      2.0999
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.1691: real time      2.1717

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.6382210E+00  (-0.1047737E+02)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.4608686 magnetization 

 Broyden mixing:
  rms(total) = 0.52476E+00    rms(broyden)= 0.52463E+00
  rms(prec ) = 0.55351E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11504.71500732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12976838
  PAW double counting   =     19515.13061844   -19184.24816719
  entropy T*S    EENTRO =        -0.50906480
  eigenvalues    EBANDS =     -2264.76512657
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.32746129 eV

  energy without entropy =     -189.81839649  energy(sigma->0) =     -190.15777302


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0211
    SETDIJ:  cpu time      0.0045: real time      0.0044
     EDDAV:  cpu time      2.9092: real time      2.9110
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9805: real time      2.9833

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.4345307E+01  (-0.2324536E+01)
 number of electron     252.0000018 magnetization 
 augmentation part      -26.2320727 magnetization 

 Broyden mixing:
  rms(total) = 0.38166E+01    rms(broyden)= 0.38163E+01
  rms(prec ) = 0.53406E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0507
  0.0507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11499.88926817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.07551301
  PAW double counting   =     19578.08844278   -19246.99734757
  entropy T*S    EENTRO =        -0.25241087
  eigenvalues    EBANDS =     -2274.34721510
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.67276815 eV

  energy without entropy =     -194.42035728  energy(sigma->0) =     -194.58863119


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0908: real time      3.0931
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1605: real time      3.1632

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.2334004E+01  (-0.2325572E+01)
 number of electron     252.0000027 magnetization 
 augmentation part      -27.3479355 magnetization 

 Broyden mixing:
  rms(total) = 0.20462E+01    rms(broyden)= 0.20455E+01
  rms(prec ) = 0.27164E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0826
  0.1319  0.0333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11500.73689263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.10645195
  PAW double counting   =     19579.70067061   -19248.86709749
  entropy T*S    EENTRO =        -0.42061567
  eigenvalues    EBANDS =     -2270.77079848
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.33876395 eV

  energy without entropy =     -191.91814827  energy(sigma->0) =     -192.19855872


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1756: real time      3.1769
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2455: real time      3.2472

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.6142061E+00  (-0.1634487E+01)
 number of electron     252.0000023 magnetization 
 augmentation part      -28.0784186 magnetization 

 Broyden mixing:
  rms(total) = 0.19114E+01    rms(broyden)= 0.19109E+01
  rms(prec ) = 0.26057E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1168
  0.2730  0.0387  0.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.78158045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.11897243
  PAW double counting   =     19581.23570850   -19250.46594322
  entropy T*S    EENTRO =        -0.12858838
  eigenvalues    EBANDS =     -2267.35264452
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.72455787 eV

  energy without entropy =     -191.59596949  energy(sigma->0) =     -191.68169508


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      3.0386: real time      3.0719
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1099: real time      3.1438

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.8540677E+00  (-0.1871439E+01)
 number of electron     252.0000022 magnetization 
 augmentation part      -27.4279825 magnetization 

 Broyden mixing:
  rms(total) = 0.32283E+01    rms(broyden)= 0.32279E+01
  rms(prec ) = 0.44372E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1579
  0.5181  0.0415  0.0415  0.0303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11506.06102371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.13965057
  PAW double counting   =     19581.91681645   -19251.31552097
  entropy T*S    EENTRO =        -0.07708416
  eigenvalues    EBANDS =     -2265.83098153
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.57862559 eV

  energy without entropy =     -192.50154143  energy(sigma->0) =     -192.55293087


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.8513: real time      2.8526
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9216: real time      2.9234

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.6982646E+00  (-0.2053853E+01)
 number of electron     252.0000027 magnetization 
 augmentation part      -27.3674985 magnetization 

 Broyden mixing:
  rms(total) = 0.31379E+01    rms(broyden)= 0.31375E+01
  rms(prec ) = 0.42544E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1542
  0.6161  0.0526  0.0392  0.0392  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11508.56177712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.19515006
  PAW double counting   =     19584.33407044   -19254.16308954
  entropy T*S    EENTRO =        -0.46075694
  eigenvalues    EBANDS =     -2263.27000481
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.27689014 eV

  energy without entropy =     -192.81613320  energy(sigma->0) =     -193.12330450


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0199
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.8345: real time      2.8365
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9045: real time      2.9070

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.5037322E+00  (-0.1052646E+01)
 number of electron     252.0000024 magnetization 
 augmentation part      -27.9943096 magnetization 

 Broyden mixing:
  rms(total) = 0.35153E+01    rms(broyden)= 0.35151E+01
  rms(prec ) = 0.47199E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1450
  0.6808  0.0530  0.0530  0.0333  0.0248  0.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11508.75279546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.22589328
  PAW double counting   =     19585.50029166   -19255.55363294
  entropy T*S    EENTRO =        -0.08268429
  eigenvalues    EBANDS =     -2262.75974793
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.77315792 eV

  energy without entropy =     -192.69047363  energy(sigma->0) =     -192.74559649


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8878: real time      2.8885
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9585: real time      2.9596

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.1325892E+01  (-0.9282825E+00)
 number of electron     252.0000023 magnetization 
 augmentation part      -28.8101283 magnetization 

 Broyden mixing:
  rms(total) = 0.13933E+01    rms(broyden)= 0.13928E+01
  rms(prec ) = 0.18403E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1358
  0.6972  0.0752  0.0478  0.0478  0.0282  0.0282  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11510.70836820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24776073
  PAW double counting   =     19586.65034723   -19256.85053399
  entropy T*S    EENTRO =        -0.30793308
  eigenvalues    EBANDS =     -2259.12805659
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.44726613 eV

  energy without entropy =     -191.13933305  energy(sigma->0) =     -191.34462177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7886: real time      2.7901
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8581: real time      2.8601

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.1215730E+00  (-0.4761152E+00)
 number of electron     252.0000025 magnetization 
 augmentation part      -29.1287600 magnetization 

 Broyden mixing:
  rms(total) = 0.10141E+01    rms(broyden)= 0.10138E+01
  rms(prec ) = 0.13911E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1349
  0.7168  0.1157  0.0664  0.0497  0.0497  0.0298  0.0254  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11510.67044942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24003075
  PAW double counting   =     19585.32539884   -19255.50269400
  entropy T*S    EENTRO =        -0.28322886
  eigenvalues    EBANDS =     -2259.08426825
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.32569317 eV

  energy without entropy =     -191.04246430  energy(sigma->0) =     -191.23128355


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0208
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8907: real time      2.8917
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9607: real time      2.9627

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.4444847E+00  (-0.3738063E+00)
 number of electron     252.0000027 magnetization 
 augmentation part      -28.4936499 magnetization 

 Broyden mixing:
  rms(total) = 0.27741E+01    rms(broyden)= 0.27739E+01
  rms(prec ) = 0.37081E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1434
  0.7483  0.2460  0.0990  0.0465  0.0465  0.0272  0.0272  0.0286  0.0211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11509.73117282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.21545971
  PAW double counting   =     19581.94945374   -19251.96105042
  entropy T*S    EENTRO =        -0.25160392
  eigenvalues    EBANDS =     -2260.64078198
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.77017792 eV

  energy without entropy =     -191.51857400  energy(sigma->0) =     -191.68630995


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8333: real time      2.8347
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9043: real time      2.9061

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.3742592E+00  (-0.3716976E+00)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.4556438 magnetization 

 Broyden mixing:
  rms(total) = 0.15815E+01    rms(broyden)= 0.15812E+01
  rms(prec ) = 0.20757E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1355
  0.7332  0.3037  0.0862  0.0457  0.0457  0.0322  0.0322  0.0271  0.0271  0.0215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11507.19356148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.18040483
  PAW double counting   =     19576.37192436   -19246.19397701
  entropy T*S    EENTRO =        -0.37855299
  eigenvalues    EBANDS =     -2262.83167420
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.39591871 eV

  energy without entropy =     -191.01736572  energy(sigma->0) =     -191.26973438


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9568: real time      2.9653
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0267: real time      3.0357

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.2410276E+00  (-0.1845781E+00)
 number of electron     252.0000026 magnetization 
 augmentation part      -28.6291170 magnetization 

 Broyden mixing:
  rms(total) = 0.74109E+00    rms(broyden)= 0.74076E+00
  rms(prec ) = 0.10483E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1298
  0.7330  0.2688  0.1215  0.0714  0.0452  0.0452  0.0343  0.0343  0.0265  0.0265
  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11505.84849575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.16786544
  PAW double counting   =     19574.35437716   -19244.10782586
  entropy T*S    EENTRO =        -0.44448085
  eigenvalues    EBANDS =     -2263.92584907
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15489115 eV

  energy without entropy =     -190.71041030  energy(sigma->0) =     -191.00673086


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.7447: real time      2.7475
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8149: real time      2.8182

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.6853035E-02  (-0.1118449E+00)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.5041459 magnetization 

 Broyden mixing:
  rms(total) = 0.70825E+00    rms(broyden)= 0.70803E+00
  rms(prec ) = 0.94893E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1526
  0.6299  0.4223  0.4223  0.0827  0.0455  0.0455  0.0479  0.0267  0.0267  0.0305
  0.0305  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11505.55809260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.16072946
  PAW double counting   =     19573.35010488   -19243.05171231
  entropy T*S    EENTRO =        -0.47002788
  eigenvalues    EBANDS =     -2264.24226349
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16174418 eV

  energy without entropy =     -190.69171630  energy(sigma->0) =     -191.00506822


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0209
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8486: real time      2.8534
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9188: real time      2.9243

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.5454040E-01  (-0.1266116E+00)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.4325989 magnetization 

 Broyden mixing:
  rms(total) = 0.95784E+00    rms(broyden)= 0.95766E+00
  rms(prec ) = 0.12879E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1705
  0.6565  0.6565  0.5012  0.0823  0.0455  0.0455  0.0467  0.0467  0.0266  0.0266
  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11504.59258956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.14184922
  PAW double counting   =     19569.61095404   -19239.17734567
  entropy T*S    EENTRO =        -0.44206706
  eigenvalues    EBANDS =     -2265.40660332
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21628458 eV

  energy without entropy =     -190.77421752  energy(sigma->0) =     -191.06892889


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0153: real time      3.0270
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0850: real time      3.0972

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.1546711E+00  (-0.1124833E+00)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.4899792 magnetization 

 Broyden mixing:
  rms(total) = 0.24586E+00    rms(broyden)= 0.24531E+00
  rms(prec ) = 0.30520E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1831
  0.7310  0.7310  0.4716  0.2260  0.0845  0.0456  0.0456  0.0460  0.0460  0.0266
  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11504.25712757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.13143755
  PAW double counting   =     19566.61856780   -19236.08726112
  entropy T*S    EENTRO =        -0.48769972
  eigenvalues    EBANDS =     -2265.62904821
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.06161350 eV

  energy without entropy =     -190.57391378  energy(sigma->0) =     -190.89904693


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0193: real time      0.0199
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8232: real time      2.8245
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8933: real time      2.8952

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.3554391E-01  (-0.5070187E-01)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.4244358 magnetization 

 Broyden mixing:
  rms(total) = 0.52771E+00    rms(broyden)= 0.52760E+00
  rms(prec ) = 0.69384E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2235
  1.0135  1.0135  0.4365  0.4365  0.0833  0.0456  0.0456  0.0549  0.0443  0.0443
  0.0266  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.72384239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12331627
  PAW double counting   =     19564.55540956   -19233.97466208
  entropy T*S    EENTRO =        -0.50592404
  eigenvalues    EBANDS =     -2266.22097250
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.09715741 eV

  energy without entropy =     -190.59123338  energy(sigma->0) =     -190.92851607


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.9184: real time      2.9407
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9897: real time      3.0124

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.3972923E-01  (-0.4609815E-01)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3577007 magnetization 

 Broyden mixing:
  rms(total) = 0.24872E+00    rms(broyden)= 0.24851E+00
  rms(prec ) = 0.33228E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2816
  1.3083  1.3083  0.5181  0.5181  0.4023  0.0832  0.0456  0.0456  0.0527  0.0439
  0.0439  0.0266  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.16802643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.10801993
  PAW double counting   =     19559.16840803   -19228.45653550
  entropy T*S    EENTRO =        -0.52908842
  eigenvalues    EBANDS =     -2266.82972356
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.05742818 eV

  energy without entropy =     -190.52833976  energy(sigma->0) =     -190.88106538


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7508: real time      2.8068
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8214: real time      2.8779

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.2072582E-03  (-0.1362838E-01)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3317922 magnetization 

 Broyden mixing:
  rms(total) = 0.20207E+00    rms(broyden)= 0.20202E+00
  rms(prec ) = 0.26835E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3176
  1.5033  1.5033  0.5757  0.5757  0.3952  0.3952  0.0831  0.0456  0.0456  0.0529
  0.0439  0.0439  0.0266  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.01007123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.09975938
  PAW double counting   =     19552.52418224   -19221.70281475
  entropy T*S    EENTRO =        -0.53958074
  eigenvalues    EBANDS =     -2267.07821360
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.05722092 eV

  energy without entropy =     -190.51764019  energy(sigma->0) =     -190.87736068


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0239: real time      3.0286
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0948: real time      3.1000

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.1873108E-02  (-0.6563374E-02)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3342922 magnetization 

 Broyden mixing:
  rms(total) = 0.17771E+00    rms(broyden)= 0.17767E+00
  rms(prec ) = 0.22800E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3843
  1.8775  1.8775  0.7498  0.7498  0.4267  0.4267  0.3586  0.0831  0.0456  0.0456
  0.0529  0.0439  0.0439  0.0266  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11502.84144503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.09968944
  PAW double counting   =     19547.49723529   -19216.61521780
  entropy T*S    EENTRO =        -0.53111128
  eigenvalues    EBANDS =     -2267.31401620
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.05534781 eV

  energy without entropy =     -190.52423653  energy(sigma->0) =     -190.87831072


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0199
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8699: real time      2.8711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9395: real time      2.9412

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.7608082E-03  (-0.5204101E-02)
 number of electron     252.0000025 magnetization 
 augmentation part      -28.3789089 magnetization 

 Broyden mixing:
  rms(total) = 0.18348E+00    rms(broyden)= 0.18344E+00
  rms(prec ) = 0.24744E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4319
  2.0378  2.0378  0.9382  0.9382  0.5098  0.5098  0.4222  0.3617  0.0831  0.0456
  0.0456  0.0529  0.0439  0.0439  0.0266  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.11710188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.10897986
  PAW double counting   =     19538.92641042   -19207.97964478
  entropy T*S    EENTRO =        -0.51468809
  eigenvalues    EBANDS =     -2267.12806029
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.05458701 eV

  energy without entropy =     -190.53989891  energy(sigma->0) =     -190.88302431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8985: real time      2.8996
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9688: real time      2.9704

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.3543580E-02  (-0.2464914E-02)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3353735 magnetization 

 Broyden mixing:
  rms(total) = 0.11272E+00    rms(broyden)= 0.11269E+00
  rms(prec ) = 0.14394E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5111
  3.5463  1.5026  1.0938  1.0938  0.6450  0.6450  0.4543  0.4543  0.3377  0.0831
  0.0456  0.0456  0.0529  0.0439  0.0439  0.0266  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.25409427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.11212840
  PAW double counting   =     19532.94824000   -19201.93795117
  entropy T*S    EENTRO =        -0.53366674
  eigenvalues    EBANDS =     -2267.03521742
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.05104343 eV

  energy without entropy =     -190.51737669  energy(sigma->0) =     -190.87315451


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.9223: real time      2.9246
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9942: real time      2.9971

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.1007932E-02  (-0.1623375E-02)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3567825 magnetization 

 Broyden mixing:
  rms(total) = 0.14936E+00    rms(broyden)= 0.14934E+00
  rms(prec ) = 0.20121E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5581
  4.0637  1.3916  1.2392  1.2392  0.7771  0.7771  0.4870  0.4870  0.4717  0.3359
  0.0831  0.0456  0.0456  0.0529  0.0439  0.0439  0.0266  0.0266  0.0307  0.0307
  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.52464740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12062117
  PAW double counting   =     19524.16068882   -19193.08832290
  entropy T*S    EENTRO =        -0.52724077
  eigenvalues    EBANDS =     -2266.84266804
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.05205136 eV

  energy without entropy =     -190.52481059  energy(sigma->0) =     -190.87630443


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0207
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.9920: real time      2.9935
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0624: real time      3.0644

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.2288373E-02  (-0.1381970E-02)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3706546 magnetization 

 Broyden mixing:
  rms(total) = 0.92512E-01    rms(broyden)= 0.92491E-01
  rms(prec ) = 0.12577E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5911
  4.3278  1.5111  1.5111  1.1384  0.8486  0.8486  0.5445  0.5445  0.4732  0.4732
  0.3327  0.0831  0.0456  0.0456  0.0529  0.0439  0.0439  0.0266  0.0266  0.0307
  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.68802396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12755417
  PAW double counting   =     19521.21771466   -19190.15400847
  entropy T*S    EENTRO =        -0.52718553
  eigenvalues    EBANDS =     -2266.67533162
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04976299 eV

  energy without entropy =     -190.52257746  energy(sigma->0) =     -190.87403448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9706: real time      2.9716
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0408: real time      3.0423

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.7725625E-03  (-0.5291453E-03)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3776937 magnetization 

 Broyden mixing:
  rms(total) = 0.69804E-01    rms(broyden)= 0.69791E-01
  rms(prec ) = 0.93604E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6217
  4.4818  1.7481  1.7481  1.0567  0.9053  0.9053  0.6334  0.6334  0.4752  0.4752
  0.4553  0.3320  0.0831  0.0456  0.0456  0.0529  0.0439  0.0439  0.0266  0.0266
  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.76736237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12920933
  PAW double counting   =     19521.01210800   -19189.96115364
  entropy T*S    EENTRO =        -0.53014842
  eigenvalues    EBANDS =     -2266.58116109
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04899042 eV

  energy without entropy =     -190.51884201  energy(sigma->0) =     -190.87227429


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7509: real time      2.7527
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8229: real time      2.8252

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.3639270E-03  (-0.3416221E-03)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3863433 magnetization 

 Broyden mixing:
  rms(total) = 0.55023E-01    rms(broyden)= 0.55011E-01
  rms(prec ) = 0.73986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6444
  4.4904  1.9865  1.9865  0.9664  0.9664  1.0189  0.6618  0.6618  0.4935  0.4935
  0.4786  0.4786  0.3316  0.0831  0.0456  0.0456  0.0529  0.0439  0.0439  0.0266
  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.85261000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.13029886
  PAW double counting   =     19520.80087663   -19189.76230334
  entropy T*S    EENTRO =        -0.52909756
  eigenvalues    EBANDS =     -2266.48530886
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04862650 eV

  energy without entropy =     -190.51952894  energy(sigma->0) =     -190.87226064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.2891: real time      2.3216
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0459: real time      0.0459
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.3619: real time      2.3949

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.3195772E-03  (-0.2715046E-03)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3907587 magnetization 

 Broyden mixing:
  rms(total) = 0.31393E-01    rms(broyden)= 0.31378E-01
  rms(prec ) = 0.41661E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6729
  4.5270  2.2196  2.2196  1.0336  1.0336  1.0315  0.7453  0.7453  0.5475  0.5475
  0.4812  0.4812  0.4287  0.3311  0.0831  0.0456  0.0456  0.0529  0.0439  0.0439
  0.0266  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.87848212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.13011991
  PAW double counting   =     19521.11781236   -19190.09234516
  entropy T*S    EENTRO =        -0.53142521
  eigenvalues    EBANDS =     -2266.44350446
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04830692 eV

  energy without entropy =     -190.51688170  energy(sigma->0) =     -190.87116518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      1.9043: real time      1.9048
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9757: real time      1.9767

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.7026290E-04  (-0.1549495E-03)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3885931 magnetization 

 Broyden mixing:
  rms(total) = 0.19009E-01    rms(broyden)= 0.18992E-01
  rms(prec ) = 0.24313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7098
  4.5265  2.4862  2.4862  1.1462  1.1462  1.0850  0.8386  0.8386  0.6273  0.6273
  0.4875  0.4875  0.5034  0.3867  0.3304  0.0831  0.0456  0.0456  0.0529  0.0439
  0.0439  0.0266  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.84311325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12827576
  PAW double counting   =     19521.43328019   -19190.40851691
  entropy T*S    EENTRO =        -0.53204298
  eigenvalues    EBANDS =     -2266.47563724
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04823666 eV

  energy without entropy =     -190.51619368  energy(sigma->0) =     -190.87088900


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8276: real time      1.8289
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8977: real time      1.8995

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3003523E-05  (-0.9141911E-04)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3896539 magnetization 

 Broyden mixing:
  rms(total) = 0.18641E-01    rms(broyden)= 0.18630E-01
  rms(prec ) = 0.24236E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  4.6284  2.9026  2.9026  1.2944  1.2944  1.0261  0.9563  0.9563  0.6984  0.6984
  0.5453  0.5453  0.4961  0.4961  0.3758  0.3301  0.0831  0.0456  0.0456  0.0529
  0.0439  0.0439  0.0266  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.81128385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12632672
  PAW double counting   =     19521.77816848   -19190.75319185
  entropy T*S    EENTRO =        -0.53259141
  eigenvalues    EBANDS =     -2266.50518553
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04823966 eV

  energy without entropy =     -190.51564825  energy(sigma->0) =     -190.87070919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.8069: real time      1.8073
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8769: real time      1.8777

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3141942E-04  (-0.6763888E-04)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3947784 magnetization 

 Broyden mixing:
  rms(total) = 0.11961E-01    rms(broyden)= 0.11950E-01
  rms(prec ) = 0.15865E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  4.5526  3.1641  3.1641  1.3702  1.3702  1.1766  0.9720  0.9720  0.7399  0.7399
  0.5956  0.5956  0.5296  0.4929  0.4929  0.3680  0.3299  0.0831  0.0456  0.0456
  0.0529  0.0439  0.0439  0.0266  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.81308613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12511638
  PAW double counting   =     19522.25722477   -19191.23810746
  entropy T*S    EENTRO =        -0.53121863
  eigenvalues    EBANDS =     -2266.49765494
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04820824 eV

  energy without entropy =     -190.51698961  energy(sigma->0) =     -190.87113537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0208
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.7204: real time      1.7213
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7926: real time      1.7939

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1226914E-04  (-0.4716702E-04)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3954731 magnetization 

 Broyden mixing:
  rms(total) = 0.79235E-02    rms(broyden)= 0.79103E-02
  rms(prec ) = 0.10273E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  4.7933  3.2949  3.2949  1.4600  1.4600  1.3002  0.9931  0.9931  0.8111  0.8111
  0.6364  0.6364  0.5455  0.5455  0.4929  0.4929  0.3653  0.3298  0.0831  0.0456
  0.0456  0.0529  0.0439  0.0439  0.0266  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.80766851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12425367
  PAW double counting   =     19522.54822446   -19191.52994586
  entropy T*S    EENTRO =        -0.53210245
  eigenvalues    EBANDS =     -2266.50047505
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04819597 eV

  energy without entropy =     -190.51609352  energy(sigma->0) =     -190.87082849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6335: real time      1.6341
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7037: real time      1.7048

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3732872E-05  (-0.3240796E-04)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3958634 magnetization 

 Broyden mixing:
  rms(total) = 0.34906E-02    rms(broyden)= 0.34711E-02
  rms(prec ) = 0.43117E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8437
  4.0501  4.0501  3.6635  1.5546  1.5546  1.5340  1.0085  1.0085  0.8748  0.8748
  0.6777  0.6777  0.5775  0.5775  0.4925  0.4925  0.4981  0.3626  0.3298  0.0831
  0.0456  0.0456  0.0529  0.0439  0.0439  0.0266  0.0266  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.80673327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12400457
  PAW double counting   =     19522.60853797   -19191.58879424
  entropy T*S    EENTRO =        -0.53180886
  eigenvalues    EBANDS =     -2266.50291618
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04819224 eV

  energy without entropy =     -190.51638338  energy(sigma->0) =     -190.87092262


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0210
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6457: real time      1.6462
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7167: real time      1.7181

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3114765E-06  (-0.2101887E-04)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3955917 magnetization 

 Broyden mixing:
  rms(total) = 0.34379E-02    rms(broyden)= 0.34251E-02
  rms(prec ) = 0.40643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8734
  4.6078  3.9211  3.9211  1.5939  1.5939  1.6327  1.0155  1.0155  0.9652  0.9652
  0.7205  0.7205  0.6181  0.6181  0.5623  0.4924  0.4924  0.4794  0.3616  0.3297
  0.0831  0.0456  0.0456  0.0529  0.0439  0.0439  0.0266  0.0266  0.0307  0.0307
  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.80479860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12392748
  PAW double counting   =     19522.64002576   -19191.61848344
  entropy T*S    EENTRO =        -0.53233294
  eigenvalues    EBANDS =     -2266.50604796
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04819193 eV

  energy without entropy =     -190.51585899  energy(sigma->0) =     -190.87074761


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0215
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6394: real time      1.6400
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7108: real time      1.7131

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2327579E-06  (-0.1428996E-04)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3957397 magnetization 

 Broyden mixing:
  rms(total) = 0.20124E-02    rms(broyden)= 0.19966E-02
  rms(prec ) = 0.24065E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8928
  4.2723  4.2723  4.2332  1.6806  1.6806  1.6322  1.1313  1.1313  0.9869  0.9869
  0.7624  0.7624  0.6523  0.6523  0.5710  0.5710  0.4928  0.4928  0.4643  0.3609
  0.3297  0.0831  0.0456  0.0456  0.0529  0.0439  0.0439  0.0266  0.0266  0.0307
  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.81019872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12417972
  PAW double counting   =     19522.55091257   -19191.52782070
  entropy T*S    EENTRO =        -0.53205581
  eigenvalues    EBANDS =     -2266.50272652
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04819169 eV

  energy without entropy =     -190.51613589  energy(sigma->0) =     -190.87083976


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6591: real time      1.6606
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7306: real time      1.7327

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3083624E-06  (-0.1002581E-04)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3958508 magnetization 

 Broyden mixing:
  rms(total) = 0.22671E-02    rms(broyden)= 0.22580E-02
  rms(prec ) = 0.26679E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9374
  5.0629  5.0629  3.3947  2.1616  1.6641  1.6641  1.3217  1.3217  0.9945  0.9945
  0.8325  0.8325  0.6673  0.6673  0.5954  0.5954  0.4928  0.4928  0.5371  0.4388
  0.3603  0.3297  0.0831  0.0456  0.0456  0.0529  0.0439  0.0439  0.0266  0.0266
  0.0307  0.0307  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.81465419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12435349
  PAW double counting   =     19522.51580812   -19191.49258183
  entropy T*S    EENTRO =        -0.53229803
  eigenvalues    EBANDS =     -2266.49833733
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04819200 eV

  energy without entropy =     -190.51589397  energy(sigma->0) =     -190.87075933


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6399: real time      1.6403
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6650: real time      1.6661

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2303859E-06  (-0.7178566E-05)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3958508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5292.52337344
  -Hartree energ DENC   =    -11503.81995754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.12456712
  PAW double counting   =     19522.49076754   -19191.46750195
  entropy T*S    EENTRO =        -0.53209790
  eigenvalues    EBANDS =     -2266.49348728
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.04819223 eV

  energy without entropy =     -190.51609434  energy(sigma->0) =     -190.87082627


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8747       2 -81.8819       3 -81.8257       4 -81.8738       5 -81.8820
       6 -81.8249       7 -81.7877       8 -81.7946       9 -81.8542      10 -81.7852
      11 -81.7951      12 -81.8567      13 -88.5481      14 -88.5559      15 -89.5880
      16 -88.5994      17 -88.6116      18 -89.5977      19 -88.5640      20 -88.6886
      21 -89.4830      22 -88.5514      23 -88.5897      24 -89.4928      25 -89.1537
      26 -88.9757      27 -88.6662      28 -89.1598      29 -88.9884      30 -88.6569
 
 
 
 E-fermi :   2.5928     XC(G=0):  -6.8143     alpha+bet : -7.7536

 Fermi energy:         2.5927886987

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6602      2.00000
      2     -32.6462      2.00000
      3     -32.6355      2.00000
      4     -32.6222      2.00000
      5     -32.5736      2.00000
      6     -32.5438      2.00000
      7     -32.3574      2.00000
      8     -32.3240      2.00000
      9     -32.3190      2.00000
     10     -32.3030      2.00000
     11     -32.2828      2.00000
     12     -32.2383      2.00000
     13     -16.0279      2.00000
     14     -15.9516      2.00000
     15     -15.9413      2.00000
     16     -15.8982      2.00000
     17     -15.7817      2.00000
     18     -15.7453      2.00000
     19     -15.7295      2.00000
     20     -15.7094      2.00000
     21     -15.6815      2.00000
     22     -15.6673      2.00000
     23     -15.6373      2.00000
     24     -15.6031      2.00000
     25     -15.5744      2.00000
     26     -15.5544      2.00000
     27     -15.5229      2.00000
     28     -15.4888      2.00000
     29     -15.4815      2.00000
     30     -15.4585      2.00000
     31     -15.4364      2.00000
     32     -15.4279      2.00000
     33     -15.3422      2.00000
     34     -15.3380      2.00000
     35     -15.3236      2.00000
     36     -15.3038      2.00000
     37     -15.2649      2.00000
     38     -15.2559      2.00000
     39     -15.2342      2.00000
     40     -15.2312      2.00000
     41     -15.2007      2.00000
     42     -15.1819      2.00000
     43     -15.1667      2.00000
     44     -15.1313      2.00000
     45     -15.0673      2.00000
     46     -15.0319      2.00000
     47     -15.0210      2.00000
     48     -14.8832      2.00000
     49     -10.5590      2.00000
     50     -10.3497      2.00000
     51     -10.2511      2.00000
     52     -10.1701      2.00000
     53      -9.9817      2.00000
     54      -9.8679      2.00000
     55      -9.7148      2.00000
     56      -9.6826      2.00000
     57      -9.6299      2.00000
     58      -9.5247      2.00000
     59      -9.4716      2.00000
     60      -9.3155      2.00000
     61      -9.2520      2.00000
     62      -9.2132      2.00000
     63      -9.1411      2.00000
     64      -9.1299      2.00000
     65      -8.9353      2.00000
     66      -8.8818      2.00000
     67      -2.4553      2.00000
     68      -2.3473      2.00000
     69      -2.1794      2.00000
     70      -2.0796      2.00000
     71      -1.9992      2.00000
     72      -1.8542      2.00000
     73      -1.7163      2.00000
     74      -1.6370      2.00000
     75      -1.6238      2.00000
     76      -1.6019      2.00000
     77      -1.4753      2.00000
     78      -1.4160      2.00000
     79      -1.3006      2.00000
     80      -1.1372      2.00000
     81      -1.0849      2.00000
     82      -1.0465      2.00000
     83      -1.0324      2.00000
     84      -0.9435      2.00000
     85      -0.9388      2.00000
     86      -0.9075      2.00000
     87      -0.7894      2.00000
     88      -0.7343      2.00000
     89      -0.6629      2.00000
     90      -0.6592      2.00000
     91      -0.5996      2.00000
     92      -0.5662      2.00000
     93      -0.5005      2.00000
     94      -0.4766      2.00000
     95      -0.4422      2.00000
     96      -0.3942      2.00000
     97      -0.2932      2.00000
     98      -0.2388      2.00000
     99      -0.2253      2.00000
    100      -0.1782      2.00000
    101      -0.1529      2.00000
    102      -0.0905      2.00000
    103       0.0825      2.00000
    104       0.0928      2.00000
    105       0.1056      2.00000
    106       0.1140      2.00000
    107       0.1918      2.00000
    108       0.2109      2.00000
    109       0.2604      2.00000
    110       0.2881      2.00000
    111       0.3098      2.00000
    112       0.3854      2.00000
    113       0.4254      2.00000
    114       0.4726      2.00000
    115       0.5179      2.00000
    116       0.5980      2.00000
    117       0.7343      2.00000
    118       0.7730      2.00000
    119       1.1363      2.00000
    120       1.2144      2.00000
    121       2.3300      2.06874
    122       2.5547      1.31559
    123       2.5581      1.28904
    124       2.5967      0.96672
    125       2.6087      0.86574
    126       2.6360      0.64370
    127       2.6485      0.54836
    128       2.6508      0.53157
    129       2.6565      0.49005
    130       2.6606      0.46126
    131       2.6792      0.33874
    132       2.6859      0.29901
    133       2.6865      0.29530
    134       2.6912      0.26870
    135       2.6939      0.25346
    136       2.7012      0.21523
    137       2.7046      0.19835
    138       2.7092      0.17652
    139       2.7133      0.15779
    140       2.7182      0.13654
    141       2.7272      0.10059
    142       2.7300      0.09011
    143       2.7348      0.07337
    144       2.7358      0.07007
    145       2.7435      0.04575
    146       2.7447      0.04209
    147       2.7536      0.01795
    148       2.7556      0.01280
    149       2.7615     -0.00069
    150       2.7644     -0.00684
    151       2.7668     -0.01181
    152       2.7712     -0.01992

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6565      2.00000
      2     -32.6464      2.00000
      3     -32.6354      2.00000
      4     -32.6259      2.00000
      5     -32.5736      2.00000
      6     -32.5438      2.00000
      7     -32.3531      2.00000
      8     -32.3278      2.00000
      9     -32.3197      2.00000
     10     -32.3031      2.00000
     11     -32.2778      2.00000
     12     -32.2437      2.00000
     13     -16.0153      2.00000
     14     -15.9631      2.00000
     15     -15.9350      2.00000
     16     -15.9106      2.00000
     17     -15.7635      2.00000
     18     -15.7301      2.00000
     19     -15.7184      2.00000
     20     -15.6990      2.00000
     21     -15.6789      2.00000
     22     -15.6282      2.00000
     23     -15.6129      2.00000
     24     -15.6011      2.00000
     25     -15.5697      2.00000
     26     -15.5515      2.00000
     27     -15.5308      2.00000
     28     -15.4896      2.00000
     29     -15.4791      2.00000
     30     -15.4619      2.00000
     31     -15.4310      2.00000
     32     -15.4084      2.00000
     33     -15.3619      2.00000
     34     -15.3394      2.00000
     35     -15.3162      2.00000
     36     -15.3091      2.00000
     37     -15.2694      2.00000
     38     -15.2596      2.00000
     39     -15.2455      2.00000
     40     -15.2333      2.00000
     41     -15.2162      2.00000
     42     -15.1862      2.00000
     43     -15.1576      2.00000
     44     -15.1388      2.00000
     45     -15.0882      2.00000
     46     -15.0619      2.00000
     47     -15.0285      2.00000
     48     -14.9415      2.00000
     49     -10.4907      2.00000
     50     -10.3456      2.00000
     51     -10.2265      2.00000
     52     -10.1694      2.00000
     53      -9.9643      2.00000
     54      -9.8856      2.00000
     55      -9.7215      2.00000
     56      -9.6894      2.00000
     57      -9.5859      2.00000
     58      -9.4891      2.00000
     59      -9.4406      2.00000
     60      -9.3350      2.00000
     61      -9.2774      2.00000
     62      -9.2353      2.00000
     63      -9.1597      2.00000
     64      -9.1545      2.00000
     65      -8.9510      2.00000
     66      -8.9170      2.00000
     67      -2.4378      2.00000
     68      -2.4151      2.00000
     69      -2.1014      2.00000
     70      -2.0750      2.00000
     71      -2.0149      2.00000
     72      -1.8254      2.00000
     73      -1.7685      2.00000
     74      -1.6959      2.00000
     75      -1.6474      2.00000
     76      -1.5869      2.00000
     77      -1.4658      2.00000
     78      -1.3865      2.00000
     79      -1.2744      2.00000
     80      -1.2120      2.00000
     81      -1.1537      2.00000
     82      -1.0927      2.00000
     83      -1.0696      2.00000
     84      -1.0259      2.00000
     85      -0.8999      2.00000
     86      -0.8800      2.00000
     87      -0.7801      2.00000
     88      -0.7425      2.00000
     89      -0.7119      2.00000
     90      -0.6831      2.00000
     91      -0.6314      2.00000
     92      -0.5669      2.00000
     93      -0.5052      2.00000
     94      -0.4850      2.00000
     95      -0.3577      2.00000
     96      -0.3368      2.00000
     97      -0.2597      2.00000
     98      -0.2277      2.00000
     99      -0.1955      2.00000
    100      -0.1718      2.00000
    101      -0.1089      2.00000
    102      -0.0566      2.00000
    103      -0.0281      2.00000
    104       0.0179      2.00000
    105       0.1033      2.00000
    106       0.1173      2.00000
    107       0.1438      2.00000
    108       0.2197      2.00000
    109       0.2484      2.00000
    110       0.2998      2.00000
    111       0.3240      2.00000
    112       0.4015      2.00000
    113       0.4609      2.00000
    114       0.5292      2.00000
    115       0.6143      2.00000
    116       0.6510      2.00000
    117       0.7341      2.00000
    118       0.8266      2.00000
    119       1.0930      2.00000
    120       1.1751      2.00000
    121       2.4136      2.02139
    122       2.5376      1.44814
    123       2.5479      1.36970
    124       2.6055      0.89239
    125       2.6146      0.81650
    126       2.6333      0.66491
    127       2.6447      0.57690
    128       2.6492      0.54276
    129       2.6520      0.52210
    130       2.6675      0.41412
    131       2.6765      0.35539
    132       2.6825      0.31906
    133       2.6914      0.26745
    134       2.6925      0.26165
    135       2.6986      0.22852
    136       2.7030      0.20651
    137       2.7041      0.20084
    138       2.7099      0.17323
    139       2.7145      0.15253
    140       2.7167      0.14278
    141       2.7237      0.11400
    142       2.7265      0.10327
    143       2.7333      0.07849
    144       2.7390      0.05948
    145       2.7406      0.05457
    146       2.7422      0.04938
    147       2.7507      0.02533
    148       2.7540      0.01679
    149       2.7558      0.01237
    150       2.7563      0.01117
    151       2.7651     -0.00831
    152       2.7708     -0.01934

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6510      2.00000
      2     -32.6475      2.00000
      3     -32.6347      2.00000
      4     -32.6308      2.00000
      5     -32.5736      2.00000
      6     -32.5438      2.00000
      7     -32.3461      2.00000
      8     -32.3345      2.00000
      9     -32.3200      2.00000
     10     -32.3030      2.00000
     11     -32.2701      2.00000
     12     -32.2516      2.00000
     13     -15.9903      2.00000
     14     -15.9878      2.00000
     15     -15.9270      2.00000
     16     -15.9210      2.00000
     17     -15.7444      2.00000
     18     -15.7292      2.00000
     19     -15.7077      2.00000
     20     -15.6881      2.00000
     21     -15.6249      2.00000
     22     -15.6226      2.00000
     23     -15.6181      2.00000
     24     -15.6120      2.00000
     25     -15.5551      2.00000
     26     -15.5367      2.00000
     27     -15.4901      2.00000
     28     -15.4823      2.00000
     29     -15.4769      2.00000
     30     -15.4668      2.00000
     31     -15.4258      2.00000
     32     -15.4166      2.00000
     33     -15.3657      2.00000
     34     -15.3518      2.00000
     35     -15.3138      2.00000
     36     -15.3014      2.00000
     37     -15.2854      2.00000
     38     -15.2656      2.00000
     39     -15.2508      2.00000
     40     -15.2355      2.00000
     41     -15.2171      2.00000
     42     -15.2010      2.00000
     43     -15.1521      2.00000
     44     -15.1483      2.00000
     45     -15.1239      2.00000
     46     -15.1078      2.00000
     47     -15.0134      2.00000
     48     -15.0079      2.00000
     49     -10.3903      2.00000
     50     -10.3703      2.00000
     51     -10.1913      2.00000
     52     -10.1796      2.00000
     53      -9.9256      2.00000
     54      -9.9167      2.00000
     55      -9.7284      2.00000
     56      -9.7107      2.00000
     57      -9.4813      2.00000
     58      -9.4626      2.00000
     59      -9.4244      2.00000
     60      -9.3971      2.00000
     61      -9.2690      2.00000
     62      -9.2406      2.00000
     63      -9.2066      2.00000
     64      -9.1998      2.00000
     65      -8.9575      2.00000
     66      -8.9539      2.00000
     67      -2.4393      2.00000
     68      -2.4282      2.00000
     69      -2.0642      2.00000
     70      -2.0443      2.00000
     71      -1.9615      2.00000
     72      -1.9529      2.00000
     73      -1.7930      2.00000
     74      -1.7846      2.00000
     75      -1.5417      2.00000
     76      -1.5283      2.00000
     77      -1.4832      2.00000
     78      -1.4775      2.00000
     79      -1.2976      2.00000
     80      -1.2912      2.00000
     81      -1.1308      2.00000
     82      -1.1259      2.00000
     83      -1.0455      2.00000
     84      -1.0376      2.00000
     85      -0.9217      2.00000
     86      -0.9035      2.00000
     87      -0.8520      2.00000
     88      -0.8416      2.00000
     89      -0.6495      2.00000
     90      -0.6280      2.00000
     91      -0.6136      2.00000
     92      -0.5896      2.00000
     93      -0.4956      2.00000
     94      -0.4712      2.00000
     95      -0.3653      2.00000
     96      -0.3267      2.00000
     97      -0.2395      2.00000
     98      -0.2360      2.00000
     99      -0.1576      2.00000
    100      -0.1093      2.00000
    101      -0.0745      2.00000
    102      -0.0695      2.00000
    103      -0.0349      2.00000
    104      -0.0079      2.00000
    105       0.0780      2.00000
    106       0.0969      2.00000
    107       0.1646      2.00000
    108       0.1982      2.00000
    109       0.2383      2.00000
    110       0.2528      2.00000
    111       0.3578      2.00000
    112       0.3749      2.00000
    113       0.5250      2.00000
    114       0.5785      2.00000
    115       0.6678      2.00000
    116       0.7151      2.00000
    117       0.7996      2.00000
    118       0.8131      2.00000
    119       1.0776      2.00000
    120       1.1152      2.00000
    121       2.4955      1.72513
    122       2.4987      1.70703
    123       2.5784      1.12167
    124       2.5802      1.10640
    125       2.6244      0.73636
    126       2.6279      0.70795
    127       2.6422      0.59556
    128       2.6490      0.54459
    129       2.6625      0.44777
    130       2.6651      0.43046
    131       2.6698      0.39859
    132       2.6738      0.37281
    133       2.6868      0.29377
    134       2.6897      0.27700
    135       2.6955      0.24525
    136       2.6972      0.23622
    137       2.7081      0.18156
    138       2.7108      0.16894
    139       2.7217      0.12199
    140       2.7253      0.10792
    141       2.7273      0.10019
    142       2.7292      0.09316
    143       2.7323      0.08186
    144       2.7339      0.07642
    145       2.7399      0.05665
    146       2.7410      0.05306
    147       2.7440      0.04419
    148       2.7458      0.03902
    149       2.7533      0.01859
    150       2.7546      0.01526
    151       2.7663     -0.01066
    152       2.7688     -0.01566

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6601      2.00000
      2     -32.6462      2.00000
      3     -32.6355      2.00000
      4     -32.6223      2.00000
      5     -32.5736      2.00000
      6     -32.5438      2.00000
      7     -32.3574      2.00000
      8     -32.3242      2.00000
      9     -32.3189      2.00000
     10     -32.3030      2.00000
     11     -32.2829      2.00000
     12     -32.2383      2.00000
     13     -16.0281      2.00000
     14     -15.9510      2.00000
     15     -15.9406      2.00000
     16     -15.8976      2.00000
     17     -15.7647      2.00000
     18     -15.7455      2.00000
     19     -15.7370      2.00000
     20     -15.7107      2.00000
     21     -15.7069      2.00000
     22     -15.6625      2.00000
     23     -15.6422      2.00000
     24     -15.6136      2.00000
     25     -15.5481      2.00000
     26     -15.5414      2.00000
     27     -15.5115      2.00000
     28     -15.4895      2.00000
     29     -15.4767      2.00000
     30     -15.4739      2.00000
     31     -15.4572      2.00000
     32     -15.4352      2.00000
     33     -15.3664      2.00000
     34     -15.3158      2.00000
     35     -15.3095      2.00000
     36     -15.3048      2.00000
     37     -15.2650      2.00000
     38     -15.2521      2.00000
     39     -15.2330      2.00000
     40     -15.2280      2.00000
     41     -15.1999      2.00000
     42     -15.1812      2.00000
     43     -15.1566      2.00000
     44     -15.1380      2.00000
     45     -15.0533      2.00000
     46     -15.0452      2.00000
     47     -15.0310      2.00000
     48     -14.8832      2.00000
     49     -10.5312      2.00000
     50     -10.3852      2.00000
     51     -10.2564      2.00000
     52     -10.1676      2.00000
     53      -9.9762      2.00000
     54      -9.8706      2.00000
     55      -9.7246      2.00000
     56      -9.6948      2.00000
     57      -9.5778      2.00000
     58      -9.5631      2.00000
     59      -9.4305      2.00000
     60      -9.3168      2.00000
     61      -9.2460      2.00000
     62      -9.2430      2.00000
     63      -9.1702      2.00000
     64      -9.0990      2.00000
     65      -8.9283      2.00000
     66      -8.8904      2.00000
     67      -2.4597      2.00000
     68      -2.3404      2.00000
     69      -2.1766      2.00000
     70      -2.0787      2.00000
     71      -1.9764      2.00000
     72      -1.8632      2.00000
     73      -1.7265      2.00000
     74      -1.7031      2.00000
     75      -1.6298      2.00000
     76      -1.5090      2.00000
     77      -1.4129      2.00000
     78      -1.3513      2.00000
     79      -1.3126      2.00000
     80      -1.3030      2.00000
     81      -1.1240      2.00000
     82      -1.0765      2.00000
     83      -1.0137      2.00000
     84      -1.0060      2.00000
     85      -0.9738      2.00000
     86      -0.8489      2.00000
     87      -0.7857      2.00000
     88      -0.7270      2.00000
     89      -0.6969      2.00000
     90      -0.6121      2.00000
     91      -0.5918      2.00000
     92      -0.5520      2.00000
     93      -0.5152      2.00000
     94      -0.4825      2.00000
     95      -0.3796      2.00000
     96      -0.3210      2.00000
     97      -0.3163      2.00000
     98      -0.2533      2.00000
     99      -0.2106      2.00000
    100      -0.1728      2.00000
    101      -0.0958      2.00000
    102      -0.0140      2.00000
    103       0.0277      2.00000
    104       0.0460      2.00000
    105       0.1083      2.00000
    106       0.1188      2.00000
    107       0.1631      2.00000
    108       0.1993      2.00000
    109       0.2322      2.00000
    110       0.2485      2.00000
    111       0.3368      2.00000
    112       0.3638      2.00000
    113       0.4129      2.00000
    114       0.4894      2.00000
    115       0.5270      2.00000
    116       0.6322      2.00000
    117       0.7352      2.00000
    118       0.7605      2.00000
    119       1.1491      2.00000
    120       1.1880      2.00000
    121       2.3306      2.06889
    122       2.5527      1.33180
    123       2.5564      1.30257
    124       2.5999      0.93980
    125       2.6112      0.84501
    126       2.6405      0.60837
    127       2.6481      0.55112
    128       2.6542      0.50679
    129       2.6556      0.49637
    130       2.6698      0.39844
    131       2.6765      0.35541
    132       2.6800      0.33382
    133       2.6862      0.29690
    134       2.6869      0.29275
    135       2.6973      0.23531
    136       2.6984      0.22953
    137       2.7069      0.18723
    138       2.7099      0.17306
    139       2.7159      0.14611
    140       2.7189      0.13353
    141       2.7239      0.11332
    142       2.7318      0.08382
    143       2.7368      0.06656
    144       2.7390      0.05955
    145       2.7436      0.04530
    146       2.7483      0.03189
    147       2.7522      0.02139
    148       2.7566      0.01055
    149       2.7594      0.00386
    150       2.7628     -0.00362
    151       2.7646     -0.00732
    152       2.7705     -0.01865

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6565      2.00000
      2     -32.6465      2.00000
      3     -32.6353      2.00000
      4     -32.6259      2.00000
      5     -32.5736      2.00000
      6     -32.5438      2.00000
      7     -32.3531      2.00000
      8     -32.3278      2.00000
      9     -32.3197      2.00000
     10     -32.3030      2.00000
     11     -32.2779      2.00000
     12     -32.2437      2.00000
     13     -16.0154      2.00000
     14     -15.9631      2.00000
     15     -15.9335      2.00000
     16     -15.9104      2.00000
     17     -15.7559      2.00000
     18     -15.7331      2.00000
     19     -15.7236      2.00000
     20     -15.6897      2.00000
     21     -15.6695      2.00000
     22     -15.6571      2.00000
     23     -15.6250      2.00000
     24     -15.5982      2.00000
     25     -15.5749      2.00000
     26     -15.5361      2.00000
     27     -15.5240      2.00000
     28     -15.4899      2.00000
     29     -15.4707      2.00000
     30     -15.4594      2.00000
     31     -15.4413      2.00000
     32     -15.4177      2.00000
     33     -15.3558      2.00000
     34     -15.3528      2.00000
     35     -15.3049      2.00000
     36     -15.3010      2.00000
     37     -15.2729      2.00000
     38     -15.2574      2.00000
     39     -15.2432      2.00000
     40     -15.2272      2.00000
     41     -15.2142      2.00000
     42     -15.1911      2.00000
     43     -15.1474      2.00000
     44     -15.1431      2.00000
     45     -15.0857      2.00000
     46     -15.0762      2.00000
     47     -15.0287      2.00000
     48     -14.9413      2.00000
     49     -10.4722      2.00000
     50     -10.3644      2.00000
     51     -10.2306      2.00000
     52     -10.1682      2.00000
     53      -9.9626      2.00000
     54      -9.8950      2.00000
     55      -9.7170      2.00000
     56      -9.6997      2.00000
     57      -9.5448      2.00000
     58      -9.5307      2.00000
     59      -9.3938      2.00000
     60      -9.3313      2.00000
     61      -9.2992      2.00000
     62      -9.2555      2.00000
     63      -9.1761      2.00000
     64      -9.1255      2.00000
     65      -8.9475      2.00000
     66      -8.9242      2.00000
     67      -2.4500      2.00000
     68      -2.4045      2.00000
     69      -2.0874      2.00000
     70      -2.0754      2.00000
     71      -2.0051      2.00000
     72      -1.8227      2.00000
     73      -1.7722      2.00000
     74      -1.7626      2.00000
     75      -1.6521      2.00000
     76      -1.5195      2.00000
     77      -1.4168      2.00000
     78      -1.3591      2.00000
     79      -1.2904      2.00000
     80      -1.2767      2.00000
     81      -1.1792      2.00000
     82      -1.1525      2.00000
     83      -1.0429      2.00000
     84      -0.9966      2.00000
     85      -0.9341      2.00000
     86      -0.8944      2.00000
     87      -0.7786      2.00000
     88      -0.7587      2.00000
     89      -0.7007      2.00000
     90      -0.6498      2.00000
     91      -0.6210      2.00000
     92      -0.5723      2.00000
     93      -0.4706      2.00000
     94      -0.4588      2.00000
     95      -0.3641      2.00000
     96      -0.3195      2.00000
     97      -0.2652      2.00000
     98      -0.2422      2.00000
     99      -0.2301      2.00000
    100      -0.1590      2.00000
    101      -0.1546      2.00000
    102      -0.0527      2.00000
    103       0.0061      2.00000
    104       0.0531      2.00000
    105       0.0945      2.00000
    106       0.1503      2.00000
    107       0.1867      2.00000
    108       0.2394      2.00000
    109       0.2518      2.00000
    110       0.2724      2.00000
    111       0.2960      2.00000
    112       0.3767      2.00000
    113       0.4438      2.00000
    114       0.4687      2.00000
    115       0.6256      2.00000
    116       0.6518      2.00000
    117       0.7368      2.00000
    118       0.8280      2.00000
    119       1.1178      2.00000
    120       1.1733      2.00000
    121       2.4145      2.01977
    122       2.5398      1.43110
    123       2.5470      1.37622
    124       2.6048      0.89842
    125       2.6143      0.81894
    126       2.6316      0.67835
    127       2.6465      0.56296
    128       2.6512      0.52859
    129       2.6544      0.50535
    130       2.6761      0.35802
    131       2.6785      0.34323
    132       2.6794      0.33790
    133       2.6862      0.29721
    134       2.6951      0.24721
    135       2.6966      0.23929
    136       2.7024      0.20923
    137       2.7063      0.19018
    138       2.7116      0.16546
    139       2.7135      0.15700
    140       2.7204      0.12720
    141       2.7228      0.11774
    142       2.7302      0.08958
    143       2.7336      0.07751
    144       2.7385      0.06096
    145       2.7423      0.04922
    146       2.7453      0.04034
    147       2.7467      0.03621
    148       2.7497      0.02800
    149       2.7545      0.01554
    150       2.7593      0.00421
    151       2.7619     -0.00161
    152       2.7708     -0.01926

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6510      2.00000
      2     -32.6475      2.00000
      3     -32.6347      2.00000
      4     -32.6308      2.00000
      5     -32.5735      2.00000
      6     -32.5437      2.00000
      7     -32.3461      2.00000
      8     -32.3345      2.00000
      9     -32.3200      2.00000
     10     -32.3030      2.00000
     11     -32.2701      2.00000
     12     -32.2516      2.00000
     13     -15.9902      2.00000
     14     -15.9876      2.00000
     15     -15.9263      2.00000
     16     -15.9205      2.00000
     17     -15.7437      2.00000
     18     -15.7275      2.00000
     19     -15.7043      2.00000
     20     -15.6836      2.00000
     21     -15.6292      2.00000
     22     -15.6278      2.00000
     23     -15.6190      2.00000
     24     -15.6094      2.00000
     25     -15.5737      2.00000
     26     -15.5517      2.00000
     27     -15.4930      2.00000
     28     -15.4723      2.00000
     29     -15.4645      2.00000
     30     -15.4601      2.00000
     31     -15.4322      2.00000
     32     -15.4218      2.00000
     33     -15.3503      2.00000
     34     -15.3335      2.00000
     35     -15.3131      2.00000
     36     -15.3038      2.00000
     37     -15.2861      2.00000
     38     -15.2684      2.00000
     39     -15.2528      2.00000
     40     -15.2390      2.00000
     41     -15.2213      2.00000
     42     -15.2041      2.00000
     43     -15.1515      2.00000
     44     -15.1405      2.00000
     45     -15.1301      2.00000
     46     -15.1097      2.00000
     47     -15.0144      2.00000
     48     -15.0081      2.00000
     49     -10.3892      2.00000
     50     -10.3686      2.00000
     51     -10.1913      2.00000
     52     -10.1803      2.00000
     53      -9.9295      2.00000
     54      -9.9200      2.00000
     55      -9.7294      2.00000
     56      -9.7118      2.00000
     57      -9.4830      2.00000
     58      -9.4481      2.00000
     59      -9.4037      2.00000
     60      -9.3885      2.00000
     61      -9.3158      2.00000
     62      -9.2754      2.00000
     63      -9.1839      2.00000
     64      -9.1685      2.00000
     65      -8.9613      2.00000
     66      -8.9574      2.00000
     67      -2.4412      2.00000
     68      -2.4317      2.00000
     69      -2.0833      2.00000
     70      -2.0621      2.00000
     71      -1.9385      2.00000
     72      -1.9293      2.00000
     73      -1.7823      2.00000
     74      -1.7749      2.00000
     75      -1.5760      2.00000
     76      -1.5716      2.00000
     77      -1.4148      2.00000
     78      -1.4031      2.00000
     79      -1.3245      2.00000
     80      -1.3196      2.00000
     81      -1.1669      2.00000
     82      -1.1658      2.00000
     83      -0.9989      2.00000
     84      -0.9771      2.00000
     85      -0.9418      2.00000
     86      -0.9357      2.00000
     87      -0.8497      2.00000
     88      -0.8414      2.00000
     89      -0.7297      2.00000
     90      -0.7180      2.00000
     91      -0.5496      2.00000
     92      -0.5312      2.00000
     93      -0.4565      2.00000
     94      -0.4209      2.00000
     95      -0.4078      2.00000
     96      -0.3589      2.00000
     97      -0.2320      2.00000
     98      -0.2078      2.00000
     99      -0.1897      2.00000
    100      -0.1614      2.00000
    101      -0.0841      2.00000
    102      -0.0753      2.00000
    103       0.0107      2.00000
    104       0.0401      2.00000
    105       0.0973      2.00000
    106       0.1243      2.00000
    107       0.1309      2.00000
    108       0.1552      2.00000
    109       0.2874      2.00000
    110       0.3114      2.00000
    111       0.3615      2.00000
    112       0.3843      2.00000
    113       0.4611      2.00000
    114       0.4933      2.00000
    115       0.6780      2.00000
    116       0.7206      2.00000
    117       0.8003      2.00000
    118       0.8265      2.00000
    119       1.0862      2.00000
    120       1.1223      2.00000
    121       2.4993      1.70316
    122       2.5014      1.69110
    123       2.5764      1.13798
    124       2.5774      1.12956
    125       2.6236      0.74231
    126       2.6323      0.67302
    127       2.6424      0.59393
    128       2.6448      0.57624
    129       2.6603      0.46335
    130       2.6646      0.43322
    131       2.6721      0.38359
    132       2.6752      0.36417
    133       2.6877      0.28814
    134       2.6917      0.26599
    135       2.6951      0.24709
    136       2.6968      0.23791
    137       2.7121      0.16300
    138       2.7144      0.15262
    139       2.7201      0.12831
    140       2.7216      0.12231
    141       2.7307      0.08755
    142       2.7312      0.08580
    143       2.7359      0.06970
    144       2.7376      0.06418
    145       2.7387      0.06037
    146       2.7402      0.05559
    147       2.7443      0.04321
    148       2.7456      0.03949
    149       2.7518      0.02248
    150       2.7546      0.01540
    151       2.7659     -0.00999
    152       2.7667     -0.01147


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.378 -18.251   0.057  -0.110   0.044  -0.035   0.066  -0.027
-18.251   9.383  -0.028   0.053  -0.021   0.021  -0.041   0.016
  0.057  -0.028  13.405   0.001   0.002  -6.392  -0.001  -0.001
 -0.110   0.053   0.001  13.396   0.000  -0.001  -6.373  -0.002
  0.044  -0.021   0.002   0.000  13.393  -0.001  -0.002  -6.377
 -0.035   0.021  -6.392  -0.001  -0.001  14.264   0.002   0.003
  0.066  -0.041  -0.001  -6.373  -0.002   0.002  14.247   0.002
 -0.027   0.016  -0.001  -0.002  -6.377   0.003   0.002  14.248
  0.003   0.000   0.016  -0.001   0.017  -0.007   0.000  -0.009
  0.001   0.000  -0.034   0.018  -0.001   0.014  -0.009   0.000
 -0.000   0.000  -0.010  -0.043  -0.009   0.005   0.018   0.004
 -0.000  -0.000  -0.001   0.013  -0.035   0.000  -0.006   0.015
 -0.004   0.001  -0.019  -0.001   0.013   0.010   0.000  -0.005
 -0.005  -0.000  -0.031   0.002  -0.033   0.015  -0.000   0.018
 -0.002  -0.000   0.064  -0.034   0.002  -0.031   0.019  -0.000
  0.003  -0.001   0.020   0.081   0.017  -0.011  -0.038  -0.008
 -0.001   0.000   0.002  -0.025   0.066  -0.000   0.013  -0.032
  0.009  -0.002   0.036   0.001  -0.024  -0.020  -0.000   0.012
 -0.000  -0.000  -0.004   0.001  -0.004   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 -0.000  -0.000  -0.004   0.001  -0.004   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.010  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.001  -0.000  -0.009  -0.002   0.002   0.001   0.001
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.032   0.003  -0.008   0.003  -0.000  -0.005   0.002   0.008   0.004   0.012  -0.005   0.001   0.002   0.001   0.001
 -0.032   0.571   0.011  -0.133   0.040  -0.002   0.024  -0.007  -0.020  -0.044  -0.079   0.042  -0.046  -0.005  -0.009  -0.012
  0.003   0.011   2.022  -0.003  -0.007  -0.007   0.002   0.005   0.018  -0.076   0.012  -0.033   0.017  -0.001  -0.006   0.003
 -0.008  -0.133  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.012  -0.082  -0.002  -0.000  -0.004  -0.001  -0.006
  0.003   0.040  -0.007   0.003   2.020   0.005  -0.002  -0.005   0.009  -0.031  -0.035  -0.074   0.036  -0.001  -0.003  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.006   0.019  -0.005   0.012  -0.005  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.001   0.011  -0.007   0.019   0.003   0.000   0.002  -0.001   0.003
  0.002  -0.007   0.005  -0.002  -0.005  -0.001   0.001   0.006  -0.003   0.011   0.012   0.018  -0.009  -0.001   0.002   0.002
  0.008  -0.020   0.018  -0.031   0.009  -0.006   0.011  -0.003   0.350  -0.041   0.113   0.021   0.013   0.051  -0.007   0.019
  0.004  -0.044  -0.076   0.012  -0.031   0.019  -0.007   0.011  -0.041   0.334  -0.042   0.104   0.044  -0.008   0.049  -0.006
  0.012  -0.079   0.012  -0.082  -0.035  -0.005   0.019   0.012   0.113  -0.042   0.319   0.027   0.038   0.020  -0.006   0.044
 -0.005   0.042  -0.033  -0.002  -0.074   0.012   0.003   0.018   0.021   0.104   0.027   0.304   0.062   0.002   0.017   0.005
  0.001  -0.046   0.017  -0.000   0.036  -0.005   0.000  -0.009   0.013   0.044   0.038   0.062   0.476   0.003   0.010   0.005
  0.002  -0.005  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.051  -0.008   0.020   0.002   0.003   0.008  -0.001   0.003
  0.001  -0.009  -0.006  -0.001  -0.003   0.003  -0.001   0.002  -0.007   0.049  -0.006   0.017   0.010  -0.001   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.044   0.005   0.005   0.003  -0.001   0.007
 -0.000   0.006  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.002   0.017   0.005   0.044   0.011   0.000   0.003   0.001
 -0.002  -0.007   0.005   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.001   0.002   0.001
 -0.014   0.078  -0.029   0.025  -0.076   0.016  -0.012   0.012  -0.107   0.038  -0.153  -0.110  -0.270  -0.016   0.003  -0.022
  0.033  -0.393  -0.005  -0.017  -0.006   0.018  -0.029  -0.001  -0.297   0.122  -0.141   0.020   0.063  -0.046   0.022  -0.021
 -0.006   0.192  -0.152  -0.029   0.076   0.023   0.014  -0.038   0.039  -0.336   0.033  -0.222  -0.248   0.007  -0.057   0.006
  0.001   0.088   0.028  -0.151  -0.021  -0.010   0.018  -0.000   0.150  -0.035  -0.101  -0.055  -0.041   0.022  -0.008  -0.015
  0.022  -0.215   0.080   0.058  -0.129  -0.040  -0.010   0.015  -0.046  -0.234   0.007  -0.358  -0.264  -0.005  -0.037   0.001
  0.002   0.031   0.060  -0.002   0.076  -0.026   0.004  -0.025   0.059  -0.228  -0.013  -0.191  -0.215   0.008  -0.038  -0.001
 -0.017  -0.007   0.131   0.036  -0.004  -0.031  -0.019   0.000  -0.167   0.181  -0.143   0.040   0.451  -0.029   0.031  -0.020
  0.014  -0.060   0.047  -0.028   0.089  -0.023   0.013  -0.015   0.161  -0.022   0.160   0.124   0.284   0.021  -0.002   0.024
 -0.036   0.426   0.007   0.009   0.001  -0.020   0.033   0.003   0.317  -0.152   0.169  -0.027  -0.061   0.052  -0.026   0.024
  0.007  -0.204   0.182   0.038  -0.092  -0.032  -0.017   0.043  -0.006   0.405  -0.068   0.260   0.251  -0.005   0.066  -0.009
 -0.001  -0.077  -0.030   0.167   0.027   0.011  -0.021  -0.002  -0.173   0.047   0.125   0.055   0.032  -0.026   0.010   0.019
 -0.024   0.246  -0.094  -0.063   0.145   0.044   0.011  -0.019   0.071   0.262  -0.040   0.409   0.297   0.008   0.042  -0.003
 -0.002  -0.027  -0.067   0.006  -0.089   0.029  -0.005   0.029  -0.047   0.275  -0.000   0.229   0.218  -0.008   0.044   0.000
  0.017   0.009  -0.148  -0.042   0.001   0.036   0.021   0.001   0.215  -0.199   0.144  -0.026  -0.545   0.034  -0.034   0.022


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7697: real time      0.7701
    STRESS:  cpu time      1.0818: real time      1.0819
    FORCOR:  cpu time      0.0208: real time      0.0208
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4396.66332  4076.54230-13765.77424   -20.97004   -15.95623   268.46684
  Hartree  9319.55030  8871.33210 -6686.94531    -9.91555    -7.82168   120.72935
  E(xc)   -1030.73788 -1030.08531 -1034.37461    -0.07229    -0.06621     0.89794
  Local  -18668.45748-17897.04560 15520.07562    31.06300    24.01414  -389.01075
  n-local  2082.46579  2081.55538  2096.52181     0.33102     0.17968    -4.55867
  augment  -542.02394  -541.42679  -537.54827     0.13506     0.10084    -0.33747
  Kinetic  3918.66342  3911.01341  3887.78634    -0.75818    -0.38114     5.91913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.16582   -14.40386    -6.54802    -0.18698     0.06940     2.10637
  in kB     -12.98228   -18.39448    -8.36216    -0.23878     0.08863     2.68994
  external pressure =      -13.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.583E+02 -.120E+03 0.606E+03   0.561E+02 0.117E+03 -.600E+03   0.191E+01 0.314E+01 -.494E+01   -.224E-02 0.978E-02 -.732E-02
   -.936E+02 -.224E+03 -.587E+03   0.904E+02 0.223E+03 0.582E+03   0.315E+01 0.131E+01 0.498E+01   0.821E-04 0.539E-02 0.617E-04
   0.868E+02 -.149E+03 -.707E+01   -.848E+02 0.150E+03 0.315E+01   -.189E+01 -.658E+00 0.408E+01   0.213E-02 0.405E-02 -.260E-02
   -.623E+02 0.118E+03 0.604E+03   0.599E+02 -.115E+03 -.599E+03   0.214E+01 -.314E+01 -.504E+01   -.211E-02 -.722E-02 0.420E-02
   -.949E+02 0.213E+03 -.586E+03   0.917E+02 -.212E+03 0.581E+03   0.341E+01 -.532E+00 0.514E+01   0.375E-03 -.905E-02 0.414E-02
   0.886E+02 0.149E+03 -.122E+02   -.865E+02 -.149E+03 0.814E+01   -.193E+01 0.990E+00 0.414E+01   -.634E-03 -.151E-01 0.628E-02
   0.205E+02 -.244E+02 0.652E+03   -.194E+02 0.233E+02 -.647E+03   -.116E+01 0.537E+00 -.451E+01   -.926E-03 0.266E-02 -.348E-02
   -.355E+01 0.561E+02 -.520E+03   0.276E+01 -.538E+02 0.516E+03   0.942E+00 -.216E+01 0.367E+01   0.433E-03 -.247E-02 0.385E-02
   0.129E+02 0.125E+02 -.779E+02   -.130E+02 -.118E+02 0.748E+02   0.324E+00 -.673E+00 0.326E+01   0.116E-02 0.126E-01 0.108E-02
   0.188E+02 0.288E+02 0.652E+03   -.177E+02 -.278E+02 -.646E+03   -.113E+01 -.552E+00 -.449E+01   0.230E-02 -.493E-02 -.295E-02
   -.247E+01 -.517E+02 -.526E+03   0.169E+01 0.491E+02 0.523E+03   0.105E+01 0.273E+01 0.332E+01   0.350E-02 -.138E-01 0.651E-02
   0.302E+02 -.162E+02 -.828E+02   -.299E+02 0.157E+02 0.797E+02   -.479E+00 0.381E+00 0.319E+01   0.125E-02 0.634E-02 0.310E-02
   0.132E+02 -.534E+02 0.350E+03   -.121E+02 0.541E+02 -.349E+03   -.800E+00 -.111E+01 -.758E+00   0.631E-02 -.525E-03 -.596E-03
   0.140E+02 -.913E+02 -.331E+03   -.146E+02 0.903E+02 0.330E+03   0.520E+00 0.107E+01 -.140E+00   0.407E-02 0.649E-02 0.143E-02
   0.115E+02 0.289E+01 0.175E+02   -.116E+02 -.288E+01 -.172E+02   -.663E-01 -.184E+00 -.515E+00   0.617E-02 -.234E-02 0.883E-03
   0.129E+02 0.490E+02 0.355E+03   -.118E+02 -.498E+02 -.354E+03   -.904E+00 0.120E+01 -.106E+01   -.540E-02 0.401E-02 -.120E-02
   0.127E+02 0.868E+02 -.340E+03   -.132E+02 -.859E+02 0.339E+03   0.429E+00 -.862E+00 0.450E-01   -.953E-03 0.141E-01 0.241E-02
   0.880E+01 0.103E+01 0.210E+02   -.889E+01 -.968E+00 -.206E+02   -.570E-01 0.924E-01 -.470E+00   -.530E-02 0.118E-02 -.702E-03
   0.508E+02 0.538E+02 0.343E+03   -.518E+02 -.533E+02 -.342E+03   0.143E+01 -.117E+00 -.858E-02   0.216E-02 -.739E-02 0.219E-03
   0.116E+03 0.127E+03 -.356E+03   -.116E+03 -.127E+03 0.356E+03   -.921E+00 -.441E+00 -.316E+00   0.707E-02 -.140E-01 0.302E-02
   -.285E+02 0.525E+02 0.295E+02   0.289E+02 -.530E+02 -.298E+02   -.445E+00 0.383E+00 0.310E+00   0.631E-02 -.153E-01 0.908E-02
   0.493E+02 -.535E+02 0.343E+03   -.503E+02 0.530E+02 -.343E+03   0.141E+01 0.500E-01 -.520E-01   0.569E-02 0.266E-02 -.667E-02
   0.111E+03 -.126E+03 -.356E+03   -.111E+03 0.126E+03 0.356E+03   -.264E+00 0.187E+00 -.457E+00   0.236E-02 0.421E-03 0.419E-02
   -.270E+02 -.540E+02 0.314E+02   0.274E+02 0.545E+02 -.316E+02   -.380E+00 -.487E+00 0.176E+00   0.314E-02 0.320E-02 -.313E-02
   -.520E+02 -.678E+02 -.787E+02   0.518E+02 0.670E+02 0.788E+02   0.331E+00 0.799E+00 -.114E+00   -.676E-02 0.686E-02 -.314E-02
   -.177E+02 -.505E+02 0.306E+03   0.186E+02 0.514E+02 -.305E+03   -.163E+01 -.147E+01 -.150E+01   -.548E-02 0.547E-02 -.494E-02
   -.754E+02 -.795E+02 -.339E+03   0.749E+02 0.792E+02 0.338E+03   0.351E+00 0.252E+00 0.322E-02   -.362E-02 0.211E-02 0.345E-02
   -.546E+02 0.664E+02 -.841E+02   0.545E+02 -.656E+02 0.842E+02   0.227E+00 -.743E+00 -.313E+00   -.618E-02 0.106E-02 0.827E-02
   -.177E+02 0.517E+02 0.305E+03   0.186E+02 -.525E+02 -.304E+03   -.163E+01 0.144E+01 -.148E+01   -.169E-02 -.331E-02 -.234E-02
   -.747E+02 0.919E+02 -.338E+03   0.743E+02 -.909E+02 0.337E+03   0.403E+00 -.111E+01 0.402E-01   0.122E-02 -.118E-01 0.775E-03
 -----------------------------------------------------------------------------------------------
   -.436E+01 -.303E+00 -.623E+01   0.114E-12 -.284E-13 -.398E-12   0.435E+01 0.320E+00 0.620E+01   0.144E-01 -.188E-01 0.239E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.306346      0.635679      0.632875
      1.69457      4.18491      4.51172        -0.058823     -0.157332     -0.092152
      5.56394      3.20743      2.27034         0.066661     -0.054699      0.167104
      5.59290     10.85131      0.43811        -0.278644     -0.623100      0.664683
      5.34408     11.06154      4.48634         0.204453      0.309034     -0.082390
      1.82723     12.10420      2.27491         0.117903      0.124242      0.108020
      0.94817      0.63679      0.43811         0.007033     -0.497472      0.774337
      0.50052      0.62276      4.35880         0.148460      0.117790      0.120010
      6.34086      7.14828      2.28045         0.262718     -0.038217      0.164927
      4.66562     14.69641      0.43811        -0.020582      0.496288      0.791388
      4.19467     14.67561      4.40865         0.268017      0.137739     -0.110361
      2.65981      8.16899      2.29022        -0.190884     -0.109047      0.040385
      1.06958      7.21918      0.43811         0.275923     -0.366214     -0.045955
      0.85076      6.71285      4.20124        -0.028007      0.060859     -0.175322
      6.09666      0.44851      2.38385        -0.082435     -0.181766     -0.132842
      4.78703      8.11402      0.43811         0.203229      0.404523     -0.161512
      4.58893      8.49865      4.23740        -0.063973      0.066281     -0.144253
      2.40467     14.87509      2.36791        -0.152002      0.156678     -0.042790
      2.71433     10.43072      0.43811         0.434544      0.417473      0.171449
      2.95136     12.33574      5.03149        -0.120423     -0.154741     -0.048202
      4.68616     12.60950      2.29593         0.007798     -0.071314     -0.012852
      6.43178      4.90248      0.43811         0.447248     -0.451813      0.152277
      6.64021      2.98259      5.01703         0.151635      0.012385     -0.161127
      0.97362      2.71993      2.30062         0.023995     -0.017221     -0.093474
      3.56079      5.24768      2.59096         0.143195      0.034163     -0.061693
      3.75909      2.19525      0.43811        -0.706967     -0.611446     -0.941272
      2.83204      1.65632      5.45181        -0.091191     -0.040549     -0.250680
      7.27929     10.05500      2.62216         0.078247      0.003187     -0.133422
      0.04164     13.13795      0.43811        -0.713703      0.581760     -0.923389
     -0.89262     13.72287      5.42346        -0.027082     -0.183149     -0.173767
 -----------------------------------------------------------------------------------
    total drift:                                0.001417     -0.002369     -0.007867


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.04819223 eV

  energy  without entropy=     -190.51609434  energy(sigma->0) =     -190.87082627
 
 d Force = 0.8238548E-01[-0.238E-02, 0.167E+00]  d Energy = 0.8251158E-01-0.126E-03
 d Force =-0.6342610E+02[-0.653E+02,-0.615E+02]  d Ewald  =-0.6342444E+02-0.166E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0248: real time      0.0248


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -10.16582     -0.18698      2.10637
     -0.18698    -14.40386      0.06940
      2.10637      0.06940     -6.54802
  FORCES: max atom, RMS     0.379593    0.184488
  FORCE total and by dimension    1.010482    0.309034
  Stress total and by dimension   19.043231   14.403859


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0050: real time      0.0080
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1947: real time      0.1948
     LOOP+:  cpu time     94.2440: real time     94.4786


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0214
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.0989: real time      2.1145
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.1706: real time      2.1870

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.1524241E+00  (-0.2998567E+01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.4333795 magnetization 

 Broyden mixing:
  rms(total) = 0.25382E+00    rms(broyden)= 0.25374E+00
  rms(prec ) = 0.26432E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11567.80687105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25998683
  PAW double counting   =     19522.46705576   -19191.44391520
  entropy T*S    EENTRO =        -0.51184546
  eigenvalues    EBANDS =     -2267.36691188
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.89576788 eV

  energy without entropy =     -190.38392243  energy(sigma->0) =     -190.72515273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7795: real time      2.7937
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8498: real time      2.8645

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.1071209E+01  (-0.5293149E+00)
 number of electron     252.0000014 magnetization 
 augmentation part      -27.2849287 magnetization 

 Broyden mixing:
  rms(total) = 0.25871E+01    rms(broyden)= 0.25869E+01
  rms(prec ) = 0.35608E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0326
  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11566.68471751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.23540090
  PAW double counting   =     19543.52387796   -19212.41752989
  entropy T*S    EENTRO =        -0.48090362
  eigenvalues    EBANDS =     -2269.64983800
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.96697704 eV

  energy without entropy =     -191.48607343  energy(sigma->0) =     -191.80667584


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.2664: real time      3.2796
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.3378: real time      3.3514

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) : 0.6695710E+00  (-0.5915970E+00)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.0610438 magnetization 

 Broyden mixing:
  rms(total) = 0.92251E+00    rms(broyden)= 0.92204E+00
  rms(prec ) = 0.12407E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0704
  0.1164  0.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11566.48071841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24788388
  PAW double counting   =     19544.12216224   -19213.10475757
  entropy T*S    EENTRO =        -0.49536872
  eigenvalues    EBANDS =     -2269.09334059
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.29740607 eV

  energy without entropy =     -190.80203735  energy(sigma->0) =     -191.13228317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0213
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.2776: real time      3.2780
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.3486: real time      3.3496

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.3552826E-01  (-0.3916219E+00)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.3970981 magnetization 

 Broyden mixing:
  rms(total) = 0.10039E+01    rms(broyden)= 0.10036E+01
  rms(prec ) = 0.14029E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2060
  0.5584  0.0299  0.0299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11567.03233634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24920497
  PAW double counting   =     19544.64751804   -19213.64495199
  entropy T*S    EENTRO =        -0.32008715
  eigenvalues    EBANDS =     -2268.73901497
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.33293433 eV

  energy without entropy =     -191.01284718  energy(sigma->0) =     -191.22623862


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9692: real time      2.9694
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0384: real time      3.0390

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.9748451E+00  (-0.6508331E+00)
 number of electron     252.0000020 magnetization 
 augmentation part      -27.7123379 magnetization 

 Broyden mixing:
  rms(total) = 0.38713E+01    rms(broyden)= 0.38712E+01
  rms(prec ) = 0.52258E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1859
  0.6681  0.0297  0.0297  0.0161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11570.01930297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.27015088
  PAW double counting   =     19546.16696148   -19215.32511449
  entropy T*S    EENTRO =        -0.08448660
  eigenvalues    EBANDS =     -2266.82272085
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.30777944 eV

  energy without entropy =     -192.22329284  energy(sigma->0) =     -192.27961724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9577: real time      2.9660
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0267: real time      3.0354

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.7054042E+00  (-0.6491444E+00)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.2934995 magnetization 

 Broyden mixing:
  rms(total) = 0.16627E+01    rms(broyden)= 0.16623E+01
  rms(prec ) = 0.21903E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1763
  0.7650  0.0370  0.0370  0.0276  0.0148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11570.47019598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.28410545
  PAW double counting   =     19547.04998257   -19216.30907516
  entropy T*S    EENTRO =        -0.32937565
  eigenvalues    EBANDS =     -2265.33454958
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.60237524 eV

  energy without entropy =     -191.27299959  energy(sigma->0) =     -191.49258335


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      3.0798: real time      3.0805
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1500: real time      3.1512

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.4354115E+00  (-0.2900153E+00)
 number of electron     252.0000016 magnetization 
 augmentation part      -28.5982637 magnetization 

 Broyden mixing:
  rms(total) = 0.63374E+00    rms(broyden)= 0.63334E+00
  rms(prec ) = 0.83836E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1573
  0.7750  0.0466  0.0466  0.0304  0.0304  0.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11571.04900703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.29425684
  PAW double counting   =     19547.89575772   -19217.24409107
  entropy T*S    EENTRO =        -0.42710219
  eigenvalues    EBANDS =     -2264.14351107
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16696370 eV

  energy without entropy =     -190.73986151  energy(sigma->0) =     -191.02459630


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8042: real time      2.8043
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8736: real time      2.8741

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.3307586E-01  (-0.1058397E+00)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.6908701 magnetization 

 Broyden mixing:
  rms(total) = 0.47794E+00    rms(broyden)= 0.47779E+00
  rms(prec ) = 0.65196E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1458
  0.7749  0.0682  0.0682  0.0335  0.0335  0.0276  0.0148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11571.14318086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.29056654
  PAW double counting   =     19547.67970582   -19217.00301654
  entropy T*S    EENTRO =        -0.44453924
  eigenvalues    EBANDS =     -2264.02015667
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.13388783 eV

  energy without entropy =     -190.68934860  energy(sigma->0) =     -190.98570809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8980: real time      2.8987
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9674: real time      2.9685

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.4634322E-01  (-0.9307735E-01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.6484606 magnetization 

 Broyden mixing:
  rms(total) = 0.60934E+00    rms(broyden)= 0.60920E+00
  rms(prec ) = 0.84562E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1526
  0.7665  0.2489  0.0568  0.0148  0.0370  0.0370  0.0324  0.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11570.44320342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.28422011
  PAW double counting   =     19547.04655178   -19216.33459563
  entropy T*S    EENTRO =        -0.42588327
  eigenvalues    EBANDS =     -2264.81405372
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18023105 eV

  energy without entropy =     -190.75434778  energy(sigma->0) =     -191.03826996


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0202
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7569: real time      2.7570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8278: real time      2.8284

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.5930314E-01  (-0.1085277E+00)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.3521678 magnetization 

 Broyden mixing:
  rms(total) = 0.93876E+00    rms(broyden)= 0.93859E+00
  rms(prec ) = 0.12892E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1496
  0.7254  0.3875  0.0507  0.0507  0.0334  0.0334  0.0148  0.0264  0.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11569.22822337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.26743045
  PAW double counting   =     19545.18142821   -19214.36641796
  entropy T*S    EENTRO =        -0.47524835
  eigenvalues    EBANDS =     -2266.12523627
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23953418 eV

  energy without entropy =     -190.76428584  energy(sigma->0) =     -191.08111807


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8183: real time      2.8187
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8894: real time      2.8902

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1286948E+00  (-0.6071954E-01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.4439676 magnetization 

 Broyden mixing:
  rms(total) = 0.21094E+00    rms(broyden)= 0.21063E+00
  rms(prec ) = 0.27476E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1427
  0.7102  0.3504  0.1281  0.0508  0.0508  0.0347  0.0347  0.0148  0.0273  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.74670384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25766965
  PAW double counting   =     19543.98880724   -19213.10933533
  entropy T*S    EENTRO =        -0.51003774
  eigenvalues    EBANDS =     -2266.49797242
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.11083934 eV

  energy without entropy =     -190.60080160  energy(sigma->0) =     -190.94082676


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8457: real time      2.8459
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9152: real time      2.9158

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.1848953E-01  (-0.2094301E-01)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4085389 magnetization 

 Broyden mixing:
  rms(total) = 0.39507E+00    rms(broyden)= 0.39500E+00
  rms(prec ) = 0.53385E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1770
  0.6224  0.5263  0.5263  0.0516  0.0516  0.0148  0.0341  0.0341  0.0341  0.0271
  0.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.67851420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.25391715
  PAW double counting   =     19543.63561424   -19212.73852593
  entropy T*S    EENTRO =        -0.51940986
  eigenvalues    EBANDS =     -2266.58914337
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12932887 eV

  energy without entropy =     -190.60991901  energy(sigma->0) =     -190.95619225


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7703: real time      2.7708
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0446
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8412: real time      2.8421

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.8223875E-02  (-0.2986892E-01)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.3677823 magnetization 

 Broyden mixing:
  rms(total) = 0.34344E+00    rms(broyden)= 0.34334E+00
  rms(prec ) = 0.45624E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1935
  0.7126  0.7126  0.5650  0.0624  0.0515  0.0515  0.0148  0.0341  0.0341  0.0248
  0.0273  0.0312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.60809678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24585759
  PAW double counting   =     19542.39872455   -19211.44695966
  entropy T*S    EENTRO =        -0.52273826
  eigenvalues    EBANDS =     -2266.71107329
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.13755274 eV

  energy without entropy =     -190.61481448  energy(sigma->0) =     -190.96330666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9318: real time      2.9335
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0027: real time      3.0048

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.2314954E-01  (-0.1597217E-01)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.3858764 magnetization 

 Broyden mixing:
  rms(total) = 0.18323E+00    rms(broyden)= 0.18311E+00
  rms(prec ) = 0.23596E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1919
  0.7678  0.7678  0.5458  0.0895  0.0511  0.0511  0.0553  0.0148  0.0342  0.0342
  0.0248  0.0273  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.37844577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24204918
  PAW double counting   =     19541.65061090   -19210.67254665
  entropy T*S    EENTRO =        -0.51970133
  eigenvalues    EBANDS =     -2266.94310264
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.11440320 eV

  energy without entropy =     -190.59470187  energy(sigma->0) =     -190.94116942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0209
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0111: real time      3.0116
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0436: real time      0.0437
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0817: real time      3.0827

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.2002013E-02  (-0.9488212E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.3810994 magnetization 

 Broyden mixing:
  rms(total) = 0.13118E+00    rms(broyden)= 0.13112E+00
  rms(prec ) = 0.16837E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2729
  1.2087  1.2087  0.5115  0.5115  0.0678  0.0512  0.0512  0.0148  0.0450  0.0341
  0.0341  0.0305  0.0273  0.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.45682819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24094264
  PAW double counting   =     19541.43916833   -19210.45431957
  entropy T*S    EENTRO =        -0.52478440
  eigenvalues    EBANDS =     -2266.86331310
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.11240119 eV

  energy without entropy =     -190.58761679  energy(sigma->0) =     -190.93747306


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8084: real time      2.8086
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8798: real time      2.8805

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.2291135E-02  (-0.2936074E-02)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4029051 magnetization 

 Broyden mixing:
  rms(total) = 0.10131E+00    rms(broyden)= 0.10129E+00
  rms(prec ) = 0.13639E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3382
  1.5315  1.5315  0.5617  0.5617  0.5051  0.0678  0.0512  0.0512  0.0148  0.0450
  0.0341  0.0341  0.0305  0.0273  0.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.56347063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24136285
  PAW double counting   =     19540.68648129   -19209.69463528
  entropy T*S    EENTRO =        -0.52044390
  eigenvalues    EBANDS =     -2266.76613749
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.11011005 eV

  energy without entropy =     -190.58966616  energy(sigma->0) =     -190.93662875


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7785: real time      2.7789
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8481: real time      2.8489

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.3027329E-02  (-0.3979617E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.3843173 magnetization 

 Broyden mixing:
  rms(total) = 0.14414E+00    rms(broyden)= 0.14411E+00
  rms(prec ) = 0.18923E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3313
  1.5801  1.5801  0.5896  0.5896  0.5171  0.0512  0.0512  0.0675  0.0631  0.0148
  0.0450  0.0341  0.0341  0.0248  0.0273  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.40956536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.23716871
  PAW double counting   =     19539.43893936   -19208.40876996
  entropy T*S    EENTRO =        -0.52487624
  eigenvalues    EBANDS =     -2266.95276699
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.11313738 eV

  energy without entropy =     -190.58826114  energy(sigma->0) =     -190.93817864


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9150: real time      2.9151
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9859: real time      2.9864

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.3819492E-02  (-0.3210748E-02)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.3741390 magnetization 

 Broyden mixing:
  rms(total) = 0.68776E-01    rms(broyden)= 0.68739E-01
  rms(prec ) = 0.87176E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3960
  1.8805  1.8805  0.7316  0.7316  0.5322  0.5322  0.0679  0.0512  0.0512  0.0617
  0.0148  0.0450  0.0341  0.0341  0.0248  0.0273  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.35488938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.23650994
  PAW double counting   =     19539.06040751   -19208.02143304
  entropy T*S    EENTRO =        -0.52894962
  eigenvalues    EBANDS =     -2267.00769641
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10931789 eV

  energy without entropy =     -190.58036827  energy(sigma->0) =     -190.93300135


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7378: real time      2.7383
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0589: real time      0.0589
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8225: real time      2.8245

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.9122343E-04  (-0.7887739E-03)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.3753827 magnetization 

 Broyden mixing:
  rms(total) = 0.67639E-01    rms(broyden)= 0.67633E-01
  rms(prec ) = 0.89132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4781
  3.3991  1.3833  0.8528  0.8528  0.5665  0.5665  0.5423  0.0679  0.0512  0.0512
  0.0614  0.0148  0.0450  0.0341  0.0341  0.0248  0.0273  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.44553375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.23664127
  PAW double counting   =     19536.98876077   -19205.92536502
  entropy T*S    EENTRO =        -0.53037994
  eigenvalues    EBANDS =     -2266.94026555
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10940911 eV

  energy without entropy =     -190.57902917  energy(sigma->0) =     -190.93261580


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8551: real time      2.8552
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9260: real time      2.9265

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1797003E-03  (-0.2979859E-03)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.3838084 magnetization 

 Broyden mixing:
  rms(total) = 0.46769E-01    rms(broyden)= 0.46765E-01
  rms(prec ) = 0.61635E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5349
  3.9756  1.3022  1.0359  1.0359  0.6163  0.6163  0.5693  0.5693  0.0679  0.0512
  0.0512  0.0614  0.0148  0.0450  0.0341  0.0341  0.0248  0.0273  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.51840779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.23854760
  PAW double counting   =     19535.03070862   -19203.95173880
  entropy T*S    EENTRO =        -0.53010950
  eigenvalues    EBANDS =     -2266.88496265
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10922941 eV

  energy without entropy =     -190.57911992  energy(sigma->0) =     -190.93252625


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0202
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8051: real time      2.8085
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8769: real time      2.8807

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.2814278E-03  (-0.2129558E-03)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.3939873 magnetization 

 Broyden mixing:
  rms(total) = 0.26085E-01    rms(broyden)= 0.26078E-01
  rms(prec ) = 0.33456E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5880
  4.5232  1.3462  1.3462  0.9513  0.6858  0.6858  0.6112  0.6112  0.5563  0.0679
  0.0512  0.0512  0.0614  0.0148  0.0450  0.0341  0.0341  0.0248  0.0273  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.64349973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24170230
  PAW double counting   =     19533.80397352   -19202.72614763
  entropy T*S    EENTRO =        -0.52878532
  eigenvalues    EBANDS =     -2266.76292423
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10894799 eV

  energy without entropy =     -190.58016266  energy(sigma->0) =     -190.93268621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.2451: real time      2.2466
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3156: real time      2.3175

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.7441868E-05  (-0.1230741E-03)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.3996322 magnetization 

 Broyden mixing:
  rms(total) = 0.23472E-01    rms(broyden)= 0.23468E-01
  rms(prec ) = 0.32813E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  4.6047  1.5587  1.5587  0.9429  0.7832  0.7832  0.6097  0.6097  0.5487  0.5487
  0.0679  0.0512  0.0512  0.0614  0.0148  0.0450  0.0341  0.0341  0.0248  0.0273
  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.73975227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24376956
  PAW double counting   =     19533.22594429   -19202.15373840
  entropy T*S    EENTRO =        -0.52825599
  eigenvalues    EBANDS =     -2266.66364083
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10894054 eV

  energy without entropy =     -190.58068455  energy(sigma->0) =     -190.93285521


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0201
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8416: real time      1.8430
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9118: real time      1.9135

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4876520E-04  (-0.5563831E-04)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4005417 magnetization 

 Broyden mixing:
  rms(total) = 0.12676E-01    rms(broyden)= 0.12672E-01
  rms(prec ) = 0.16767E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6631
  4.7220  1.8764  1.8764  0.8760  0.8760  0.9169  0.6251  0.6251  0.6496  0.6496
  0.4521  0.0679  0.0512  0.0512  0.0614  0.0148  0.0450  0.0341  0.0341  0.0248
  0.0273  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.75427963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24394258
  PAW double counting   =     19533.08975970   -19202.01922367
  entropy T*S    EENTRO =        -0.52803716
  eigenvalues    EBANDS =     -2266.64778671
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10889178 eV

  energy without entropy =     -190.58085462  energy(sigma->0) =     -190.93287939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7048: real time      1.7052
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7752: real time      1.7759

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.4794696E-05  (-0.3257423E-04)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4012111 magnetization 

 Broyden mixing:
  rms(total) = 0.67280E-02    rms(broyden)= 0.67227E-02
  rms(prec ) = 0.84841E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6918
  4.6710  2.1146  2.1146  0.9971  0.9971  0.8995  0.6336  0.6336  0.6851  0.6851
  0.6071  0.4303  0.0679  0.0512  0.0512  0.0614  0.0148  0.0450  0.0341  0.0341
  0.0248  0.0273  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.74739043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24346238
  PAW double counting   =     19533.03427428   -19201.96365481
  entropy T*S    EENTRO =        -0.52772266
  eigenvalues    EBANDS =     -2266.65458885
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10888698 eV

  energy without entropy =     -190.58116433  energy(sigma->0) =     -190.93297943


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0206
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      1.6952: real time      1.7012
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7678: real time      1.7742

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3076515E-05  (-0.1746247E-04)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4010241 magnetization 

 Broyden mixing:
  rms(total) = 0.77484E-02    rms(broyden)= 0.77459E-02
  rms(prec ) = 0.10028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7314
  4.7109  2.4155  2.4155  1.1347  1.1347  0.9362  0.7412  0.7412  0.6238  0.6238
  0.6136  0.6136  0.4074  0.0679  0.0512  0.0512  0.0614  0.0148  0.0450  0.0341
  0.0341  0.0248  0.0273  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.73050567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24289075
  PAW double counting   =     19533.07408396   -19202.00425036
  entropy T*S    EENTRO =        -0.52764068
  eigenvalues    EBANDS =     -2266.67020116
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10889006 eV

  energy without entropy =     -190.58124938  energy(sigma->0) =     -190.93300983


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6710: real time      1.6714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7429: real time      1.7437

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2613982E-05  (-0.1115852E-04)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4027253 magnetization 

 Broyden mixing:
  rms(total) = 0.51962E-02    rms(broyden)= 0.51939E-02
  rms(prec ) = 0.67858E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7605
  4.8642  2.6061  2.6061  1.2562  1.2562  0.9084  0.8041  0.8041  0.6234  0.6234
  0.6243  0.6243  0.5728  0.3969  0.0679  0.0512  0.0512  0.0614  0.0148  0.0450
  0.0341  0.0341  0.0248  0.0273  0.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.72216508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24243247
  PAW double counting   =     19533.15689679   -19202.08849138
  entropy T*S    EENTRO =        -0.52729104
  eigenvalues    EBANDS =     -2266.67700232
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10888745 eV

  energy without entropy =     -190.58159641  energy(sigma->0) =     -190.93312377


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0205
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6510: real time      1.6534
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6765: real time      1.6793

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3459274E-05  (-0.7575456E-05)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4027253 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5227.66615811
  -Hartree energ DENC   =    -11568.72552051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.24229401
  PAW double counting   =     19533.25185729   -19202.18502690
  entropy T*S    EENTRO =        -0.52716358
  eigenvalues    EBANDS =     -2266.67205739
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10888399 eV

  energy without entropy =     -190.58172041  energy(sigma->0) =     -190.93316279


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8731       2 -81.8771       3 -81.8230       4 -81.8705       5 -81.8793
       6 -81.8230       7 -81.7834       8 -81.7930       9 -81.8555      10 -81.7805
      11 -81.7915      12 -81.8562      13 -88.5484      14 -88.5683      15 -89.5969
      16 -88.5659      17 -88.5659      18 -89.6027      19 -88.5527      20 -88.6522
      21 -89.5006      22 -88.5337      23 -88.6189      24 -89.5027      25 -89.1420
      26 -88.9758      27 -88.7209      28 -89.1657      29 -88.9912      30 -88.7010
 
 
 
 E-fermi :   2.5943     XC(G=0):  -6.8099     alpha+bet : -7.7536

 Fermi energy:         2.5943431301

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6529      2.00000
      2     -32.6391      2.00000
      3     -32.6314      2.00000
      4     -32.6149      2.00000
      5     -32.5597      2.00000
      6     -32.5461      2.00000
      7     -32.3675      2.00000
      8     -32.3341      2.00000
      9     -32.3120      2.00000
     10     -32.2986      2.00000
     11     -32.2757      2.00000
     12     -32.2340      2.00000
     13     -16.0364      2.00000
     14     -15.9548      2.00000
     15     -15.9502      2.00000
     16     -15.9039      2.00000
     17     -15.7777      2.00000
     18     -15.7402      2.00000
     19     -15.7305      2.00000
     20     -15.7143      2.00000
     21     -15.6742      2.00000
     22     -15.6628      2.00000
     23     -15.6384      2.00000
     24     -15.5985      2.00000
     25     -15.5697      2.00000
     26     -15.5483      2.00000
     27     -15.5198      2.00000
     28     -15.4800      2.00000
     29     -15.4730      2.00000
     30     -15.4589      2.00000
     31     -15.4288      2.00000
     32     -15.4239      2.00000
     33     -15.3340      2.00000
     34     -15.3316      2.00000
     35     -15.3164      2.00000
     36     -15.3021      2.00000
     37     -15.2633      2.00000
     38     -15.2556      2.00000
     39     -15.2319      2.00000
     40     -15.2244      2.00000
     41     -15.2023      2.00000
     42     -15.1816      2.00000
     43     -15.1722      2.00000
     44     -15.1234      2.00000
     45     -15.0690      2.00000
     46     -15.0285      2.00000
     47     -15.0197      2.00000
     48     -14.8769      2.00000
     49     -10.5627      2.00000
     50     -10.3510      2.00000
     51     -10.2616      2.00000
     52     -10.1811      2.00000
     53      -9.9806      2.00000
     54      -9.8662      2.00000
     55      -9.7110      2.00000
     56      -9.6803      2.00000
     57      -9.6446      2.00000
     58      -9.5202      2.00000
     59      -9.4964      2.00000
     60      -9.2933      2.00000
     61      -9.2716      2.00000
     62      -9.2474      2.00000
     63      -9.1410      2.00000
     64      -9.1184      2.00000
     65      -8.9207      2.00000
     66      -8.8689      2.00000
     67      -2.4634      2.00000
     68      -2.3490      2.00000
     69      -2.1951      2.00000
     70      -2.0921      2.00000
     71      -2.0125      2.00000
     72      -1.8647      2.00000
     73      -1.7322      2.00000
     74      -1.6482      2.00000
     75      -1.6226      2.00000
     76      -1.6174      2.00000
     77      -1.4699      2.00000
     78      -1.4074      2.00000
     79      -1.2970      2.00000
     80      -1.1380      2.00000
     81      -1.0771      2.00000
     82      -1.0570      2.00000
     83      -1.0364      2.00000
     84      -0.9589      2.00000
     85      -0.9397      2.00000
     86      -0.9187      2.00000
     87      -0.8075      2.00000
     88      -0.7438      2.00000
     89      -0.6908      2.00000
     90      -0.6599      2.00000
     91      -0.6020      2.00000
     92      -0.5724      2.00000
     93      -0.5234      2.00000
     94      -0.4687      2.00000
     95      -0.4441      2.00000
     96      -0.3895      2.00000
     97      -0.3068      2.00000
     98      -0.2448      2.00000
     99      -0.2126      2.00000
    100      -0.1721      2.00000
    101      -0.1542      2.00000
    102      -0.0887      2.00000
    103       0.0858      2.00000
    104       0.1049      2.00000
    105       0.1155      2.00000
    106       0.1244      2.00000
    107       0.1914      2.00000
    108       0.2109      2.00000
    109       0.2220      2.00000
    110       0.2698      2.00000
    111       0.3117      2.00000
    112       0.3699      2.00000
    113       0.4371      2.00000
    114       0.4644      2.00000
    115       0.5337      2.00000
    116       0.6006      2.00000
    117       0.7368      2.00000
    118       0.7839      2.00000
    119       1.1565      2.00000
    120       1.2292      2.00000
    121       2.3267      2.06754
    122       2.5541      1.33273
    123       2.5565      1.31405
    124       2.6036      0.92168
    125       2.6104      0.86421
    126       2.6367      0.65032
    127       2.6511      0.54083
    128       2.6520      0.53374
    129       2.6555      0.50827
    130       2.6618      0.46352
    131       2.6823      0.32967
    132       2.6868      0.30266
    133       2.6873      0.29974
    134       2.6942      0.26083
    135       2.6965      0.24816
    136       2.7033      0.21268
    137       2.7055      0.20184
    138       2.7103      0.17845
    139       2.7158      0.15346
    140       2.7188      0.14030
    141       2.7294      0.09826
    142       2.7311      0.09173
    143       2.7364      0.07310
    144       2.7374      0.06972
    145       2.7449      0.04607
    146       2.7468      0.04049
    147       2.7554      0.01711
    148       2.7567      0.01394
    149       2.7634     -0.00155
    150       2.7671     -0.00932
    151       2.7688     -0.01258
    152       2.7731     -0.02066

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6493      2.00000
      2     -32.6397      2.00000
      3     -32.6307      2.00000
      4     -32.6189      2.00000
      5     -32.5598      2.00000
      6     -32.5461      2.00000
      7     -32.3627      2.00000
      8     -32.3391      2.00000
      9     -32.3121      2.00000
     10     -32.2986      2.00000
     11     -32.2702      2.00000
     12     -32.2398      2.00000
     13     -16.0237      2.00000
     14     -15.9697      2.00000
     15     -15.9405      2.00000
     16     -15.9163      2.00000
     17     -15.7607      2.00000
     18     -15.7251      2.00000
     19     -15.7199      2.00000
     20     -15.6976      2.00000
     21     -15.6759      2.00000
     22     -15.6209      2.00000
     23     -15.6081      2.00000
     24     -15.6008      2.00000
     25     -15.5650      2.00000
     26     -15.5476      2.00000
     27     -15.5274      2.00000
     28     -15.4786      2.00000
     29     -15.4742      2.00000
     30     -15.4622      2.00000
     31     -15.4258      2.00000
     32     -15.4018      2.00000
     33     -15.3547      2.00000
     34     -15.3327      2.00000
     35     -15.3128      2.00000
     36     -15.3031      2.00000
     37     -15.2705      2.00000
     38     -15.2609      2.00000
     39     -15.2431      2.00000
     40     -15.2309      2.00000
     41     -15.2159      2.00000
     42     -15.1859      2.00000
     43     -15.1578      2.00000
     44     -15.1321      2.00000
     45     -15.0908      2.00000
     46     -15.0607      2.00000
     47     -15.0233      2.00000
     48     -14.9350      2.00000
     49     -10.4935      2.00000
     50     -10.3475      2.00000
     51     -10.2363      2.00000
     52     -10.1802      2.00000
     53      -9.9636      2.00000
     54      -9.8826      2.00000
     55      -9.7198      2.00000
     56      -9.6902      2.00000
     57      -9.6041      2.00000
     58      -9.4871      2.00000
     59      -9.4581      2.00000
     60      -9.3269      2.00000
     61      -9.2833      2.00000
     62      -9.2603      2.00000
     63      -9.1618      2.00000
     64      -9.1476      2.00000
     65      -8.9371      2.00000
     66      -8.9035      2.00000
     67      -2.4457      2.00000
     68      -2.4199      2.00000
     69      -2.1207      2.00000
     70      -2.0863      2.00000
     71      -2.0242      2.00000
     72      -1.8353      2.00000
     73      -1.7830      2.00000
     74      -1.7041      2.00000
     75      -1.6588      2.00000
     76      -1.5866      2.00000
     77      -1.4634      2.00000
     78      -1.3840      2.00000
     79      -1.2732      2.00000
     80      -1.2111      2.00000
     81      -1.1582      2.00000
     82      -1.1008      2.00000
     83      -1.0696      2.00000
     84      -1.0318      2.00000
     85      -0.9112      2.00000
     86      -0.8820      2.00000
     87      -0.7803      2.00000
     88      -0.7563      2.00000
     89      -0.7178      2.00000
     90      -0.6927      2.00000
     91      -0.6453      2.00000
     92      -0.5810      2.00000
     93      -0.5089      2.00000
     94      -0.4902      2.00000
     95      -0.3573      2.00000
     96      -0.3481      2.00000
     97      -0.2608      2.00000
     98      -0.2279      2.00000
     99      -0.1986      2.00000
    100      -0.1643      2.00000
    101      -0.0913      2.00000
    102      -0.0630      2.00000
    103      -0.0358      2.00000
    104       0.0210      2.00000
    105       0.1045      2.00000
    106       0.1151      2.00000
    107       0.1265      2.00000
    108       0.2016      2.00000
    109       0.2357      2.00000
    110       0.2985      2.00000
    111       0.3090      2.00000
    112       0.3927      2.00000
    113       0.4721      2.00000
    114       0.5387      2.00000
    115       0.6357      2.00000
    116       0.6556      2.00000
    117       0.7356      2.00000
    118       0.8405      2.00000
    119       1.1132      2.00000
    120       1.1904      2.00000
    121       2.4112      2.02801
    122       2.5376      1.45943
    123       2.5471      1.38757
    124       2.6096      0.87094
    125       2.6163      0.81506
    126       2.6355      0.65977
    127       2.6464      0.57591
    128       2.6498      0.54984
    129       2.6529      0.52742
    130       2.6694      0.41171
    131       2.6785      0.35299
    132       2.6838      0.32016
    133       2.6935      0.26447
    134       2.6945      0.25888
    135       2.7003      0.22809
    136       2.7050      0.20397
    137       2.7064      0.19731
    138       2.7122      0.16965
    139       2.7152      0.15619
    140       2.7174      0.14637
    141       2.7258      0.11194
    142       2.7277      0.10437
    143       2.7357      0.07549
    144       2.7406      0.05940
    145       2.7420      0.05497
    146       2.7441      0.04859
    147       2.7528      0.02395
    148       2.7558      0.01630
    149       2.7574      0.01240
    150       2.7579      0.01103
    151       2.7673     -0.00955
    152       2.7730     -0.02049

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6429      2.00000
      2     -32.6423      2.00000
      3     -32.6268      2.00000
      4     -32.6263      2.00000
      5     -32.5597      2.00000
      6     -32.5461      2.00000
      7     -32.3524      2.00000
      8     -32.3494      2.00000
      9     -32.3121      2.00000
     10     -32.2985      2.00000
     11     -32.2604      2.00000
     12     -32.2497      2.00000
     13     -15.9989      2.00000
     14     -15.9949      2.00000
     15     -15.9314      2.00000
     16     -15.9273      2.00000
     17     -15.7383      2.00000
     18     -15.7296      2.00000
     19     -15.6994      2.00000
     20     -15.6946      2.00000
     21     -15.6191      2.00000
     22     -15.6165      2.00000
     23     -15.6137      2.00000
     24     -15.6062      2.00000
     25     -15.5464      2.00000
     26     -15.5400      2.00000
     27     -15.4789      2.00000
     28     -15.4750      2.00000
     29     -15.4729      2.00000
     30     -15.4689      2.00000
     31     -15.4182      2.00000
     32     -15.4160      2.00000
     33     -15.3570      2.00000
     34     -15.3479      2.00000
     35     -15.3070      2.00000
     36     -15.2977      2.00000
     37     -15.2875      2.00000
     38     -15.2794      2.00000
     39     -15.2447      2.00000
     40     -15.2329      2.00000
     41     -15.2123      2.00000
     42     -15.2008      2.00000
     43     -15.1454      2.00000
     44     -15.1428      2.00000
     45     -15.1213      2.00000
     46     -15.1138      2.00000
     47     -15.0066      2.00000
     48     -15.0029      2.00000
     49     -10.3907      2.00000
     50     -10.3737      2.00000
     51     -10.1998      2.00000
     52     -10.1914      2.00000
     53      -9.9294      2.00000
     54      -9.9074      2.00000
     55      -9.7283      2.00000
     56      -9.7146      2.00000
     57      -9.5137      2.00000
     58      -9.4730      2.00000
     59      -9.4174      2.00000
     60      -9.4045      2.00000
     61      -9.2467      2.00000
     62      -9.2334      2.00000
     63      -9.2219      2.00000
     64      -9.2203      2.00000
     65      -8.9467      2.00000
     66      -8.9373      2.00000
     67      -2.4482      2.00000
     68      -2.4357      2.00000
     69      -2.0748      2.00000
     70      -2.0636      2.00000
     71      -1.9683      2.00000
     72      -1.9632      2.00000
     73      -1.8009      2.00000
     74      -1.7988      2.00000
     75      -1.5427      2.00000
     76      -1.5330      2.00000
     77      -1.4817      2.00000
     78      -1.4741      2.00000
     79      -1.2976      2.00000
     80      -1.2937      2.00000
     81      -1.1355      2.00000
     82      -1.1294      2.00000
     83      -1.0616      2.00000
     84      -1.0471      2.00000
     85      -0.9193      2.00000
     86      -0.9126      2.00000
     87      -0.8543      2.00000
     88      -0.8507      2.00000
     89      -0.6463      2.00000
     90      -0.6378      2.00000
     91      -0.6282      2.00000
     92      -0.6023      2.00000
     93      -0.4896      2.00000
     94      -0.4726      2.00000
     95      -0.3489      2.00000
     96      -0.3354      2.00000
     97      -0.2590      2.00000
     98      -0.2495      2.00000
     99      -0.1519      2.00000
    100      -0.1259      2.00000
    101      -0.0680      2.00000
    102      -0.0646      2.00000
    103      -0.0278      2.00000
    104      -0.0140      2.00000
    105       0.0669      2.00000
    106       0.0810      2.00000
    107       0.1588      2.00000
    108       0.1761      2.00000
    109       0.2238      2.00000
    110       0.2330      2.00000
    111       0.3668      2.00000
    112       0.3760      2.00000
    113       0.5563      2.00000
    114       0.5761      2.00000
    115       0.6799      2.00000
    116       0.7079      2.00000
    117       0.8217      2.00000
    118       0.8243      2.00000
    119       1.1020      2.00000
    120       1.1281      2.00000
    121       2.4954      1.73419
    122       2.4974      1.72335
    123       2.5789      1.12996
    124       2.5803      1.11832
    125       2.6276      0.72244
    126       2.6290      0.71174
    127       2.6454      0.58301
    128       2.6494      0.55308
    129       2.6652      0.44033
    130       2.6658      0.43621
    131       2.6718      0.39606
    132       2.6755      0.37164
    133       2.6892      0.28877
    134       2.6909      0.27924
    135       2.6978      0.24131
    136       2.6986      0.23710
    137       2.7096      0.18159
    138       2.7118      0.17149
    139       2.7248      0.11569
    140       2.7270      0.10739
    141       2.7290      0.09946
    142       2.7311      0.09193
    143       2.7348      0.07870
    144       2.7357      0.07554
    145       2.7418      0.05552
    146       2.7432      0.05132
    147       2.7458      0.04337
    148       2.7471      0.03975
    149       2.7545      0.01945
    150       2.7562      0.01513
    151       2.7682     -0.01134
    152       2.7703     -0.01539

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6529      2.00000
      2     -32.6391      2.00000
      3     -32.6314      2.00000
      4     -32.6150      2.00000
      5     -32.5597      2.00000
      6     -32.5461      2.00000
      7     -32.3674      2.00000
      8     -32.3342      2.00000
      9     -32.3120      2.00000
     10     -32.2985      2.00000
     11     -32.2757      2.00000
     12     -32.2339      2.00000
     13     -16.0366      2.00000
     14     -15.9546      2.00000
     15     -15.9494      2.00000
     16     -15.9032      2.00000
     17     -15.7567      2.00000
     18     -15.7480      2.00000
     19     -15.7338      2.00000
     20     -15.7145      2.00000
     21     -15.7006      2.00000
     22     -15.6562      2.00000
     23     -15.6485      2.00000
     24     -15.6079      2.00000
     25     -15.5371      2.00000
     26     -15.5364      2.00000
     27     -15.5076      2.00000
     28     -15.4820      2.00000
     29     -15.4734      2.00000
     30     -15.4645      2.00000
     31     -15.4586      2.00000
     32     -15.4309      2.00000
     33     -15.3578      2.00000
     34     -15.3086      2.00000
     35     -15.3039      2.00000
     36     -15.3016      2.00000
     37     -15.2642      2.00000
     38     -15.2521      2.00000
     39     -15.2289      2.00000
     40     -15.2223      2.00000
     41     -15.2017      2.00000
     42     -15.1820      2.00000
     43     -15.1605      2.00000
     44     -15.1301      2.00000
     45     -15.0507      2.00000
     46     -15.0463      2.00000
     47     -15.0290      2.00000
     48     -14.8770      2.00000
     49     -10.5356      2.00000
     50     -10.3853      2.00000
     51     -10.2666      2.00000
     52     -10.1791      2.00000
     53      -9.9769      2.00000
     54      -9.8675      2.00000
     55      -9.7277      2.00000
     56      -9.6896      2.00000
     57      -9.5927      2.00000
     58      -9.5659      2.00000
     59      -9.4411      2.00000
     60      -9.2962      2.00000
     61      -9.2787      2.00000
     62      -9.2631      2.00000
     63      -9.1619      2.00000
     64      -9.0981      2.00000
     65      -8.9147      2.00000
     66      -8.8762      2.00000
     67      -2.4670      2.00000
     68      -2.3439      2.00000
     69      -2.1917      2.00000
     70      -2.0910      2.00000
     71      -1.9907      2.00000
     72      -1.8716      2.00000
     73      -1.7410      2.00000
     74      -1.7166      2.00000
     75      -1.6385      2.00000
     76      -1.5024      2.00000
     77      -1.4110      2.00000
     78      -1.3515      2.00000
     79      -1.3050      2.00000
     80      -1.3038      2.00000
     81      -1.1178      2.00000
     82      -1.0719      2.00000
     83      -1.0229      2.00000
     84      -1.0119      2.00000
     85      -1.0065      2.00000
     86      -0.8726      2.00000
     87      -0.7976      2.00000
     88      -0.7223      2.00000
     89      -0.6983      2.00000
     90      -0.6244      2.00000
     91      -0.6067      2.00000
     92      -0.5559      2.00000
     93      -0.5232      2.00000
     94      -0.4915      2.00000
     95      -0.3717      2.00000
     96      -0.3296      2.00000
     97      -0.3195      2.00000
     98      -0.2588      2.00000
     99      -0.2129      2.00000
    100      -0.1740      2.00000
    101      -0.0946      2.00000
    102      -0.0115      2.00000
    103       0.0243      2.00000
    104       0.0604      2.00000
    105       0.1197      2.00000
    106       0.1271      2.00000
    107       0.1799      2.00000
    108       0.2023      2.00000
    109       0.2195      2.00000
    110       0.2495      2.00000
    111       0.3031      2.00000
    112       0.3300      2.00000
    113       0.4268      2.00000
    114       0.4961      2.00000
    115       0.5338      2.00000
    116       0.6309      2.00000
    117       0.7397      2.00000
    118       0.7704      2.00000
    119       1.1711      2.00000
    120       1.2011      2.00000
    121       2.3276      2.06778
    122       2.5525      1.34587
    123       2.5550      1.32595
    124       2.6055      0.90569
    125       2.6132      0.84139
    126       2.6415      0.61283
    127       2.6499      0.54933
    128       2.6536      0.52194
    129       2.6572      0.49589
    130       2.6724      0.39179
    131       2.6770      0.36228
    132       2.6830      0.32535
    133       2.6873      0.29959
    134       2.6894      0.28771
    135       2.6996      0.23162
    136       2.7013      0.22255
    137       2.7082      0.18850
    138       2.7091      0.18437
    139       2.7186      0.14121
    140       2.7205      0.13312
    141       2.7260      0.11104
    142       2.7318      0.08915
    143       2.7388      0.06505
    144       2.7409      0.05856
    145       2.7447      0.04679
    146       2.7502      0.03089
    147       2.7556      0.01665
    148       2.7574      0.01234
    149       2.7612      0.00329
    150       2.7648     -0.00452
    151       2.7667     -0.00840
    152       2.7733     -0.02104

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6493      2.00000
      2     -32.6397      2.00000
      3     -32.6306      2.00000
      4     -32.6189      2.00000
      5     -32.5597      2.00000
      6     -32.5461      2.00000
      7     -32.3627      2.00000
      8     -32.3390      2.00000
      9     -32.3121      2.00000
     10     -32.2985      2.00000
     11     -32.2702      2.00000
     12     -32.2397      2.00000
     13     -16.0237      2.00000
     14     -15.9697      2.00000
     15     -15.9393      2.00000
     16     -15.9160      2.00000
     17     -15.7485      2.00000
     18     -15.7371      2.00000
     19     -15.7205      2.00000
     20     -15.6885      2.00000
     21     -15.6666      2.00000
     22     -15.6499      2.00000
     23     -15.6222      2.00000
     24     -15.5977      2.00000
     25     -15.5700      2.00000
     26     -15.5293      2.00000
     27     -15.5191      2.00000
     28     -15.4789      2.00000
     29     -15.4703      2.00000
     30     -15.4558      2.00000
     31     -15.4364      2.00000
     32     -15.4134      2.00000
     33     -15.3500      2.00000
     34     -15.3452      2.00000
     35     -15.2993      2.00000
     36     -15.2976      2.00000
     37     -15.2727      2.00000
     38     -15.2585      2.00000
     39     -15.2359      2.00000
     40     -15.2300      2.00000
     41     -15.2130      2.00000
     42     -15.1920      2.00000
     43     -15.1456      2.00000
     44     -15.1376      2.00000
     45     -15.0903      2.00000
     46     -15.0716      2.00000
     47     -15.0249      2.00000
     48     -14.9349      2.00000
     49     -10.4754      2.00000
     50     -10.3656      2.00000
     51     -10.2403      2.00000
     52     -10.1791      2.00000
     53      -9.9627      2.00000
     54      -9.8921      2.00000
     55      -9.7178      2.00000
     56      -9.6996      2.00000
     57      -9.5668      2.00000
     58      -9.5316      2.00000
     59      -9.3969      2.00000
     60      -9.3321      2.00000
     61      -9.3099      2.00000
     62      -9.2674      2.00000
     63      -9.1763      2.00000
     64      -9.1263      2.00000
     65      -8.9343      2.00000
     66      -8.9094      2.00000
     67      -2.4563      2.00000
     68      -2.4104      2.00000
     69      -2.1068      2.00000
     70      -2.0884      2.00000
     71      -2.0152      2.00000
     72      -1.8326      2.00000
     73      -1.7860      2.00000
     74      -1.7699      2.00000
     75      -1.6631      2.00000
     76      -1.5154      2.00000
     77      -1.4186      2.00000
     78      -1.3533      2.00000
     79      -1.2890      2.00000
     80      -1.2796      2.00000
     81      -1.1739      2.00000
     82      -1.1563      2.00000
     83      -1.0428      2.00000
     84      -1.0012      2.00000
     85      -0.9533      2.00000
     86      -0.9082      2.00000
     87      -0.7823      2.00000
     88      -0.7697      2.00000
     89      -0.7151      2.00000
     90      -0.6656      2.00000
     91      -0.6183      2.00000
     92      -0.5792      2.00000
     93      -0.4777      2.00000
     94      -0.4671      2.00000
     95      -0.3557      2.00000
     96      -0.3086      2.00000
     97      -0.2773      2.00000
     98      -0.2601      2.00000
     99      -0.2208      2.00000
    100      -0.1807      2.00000
    101      -0.1497      2.00000
    102      -0.0497      2.00000
    103       0.0170      2.00000
    104       0.0607      2.00000
    105       0.0769      2.00000
    106       0.1398      2.00000
    107       0.1837      2.00000
    108       0.2444      2.00000
    109       0.2473      2.00000
    110       0.2647      2.00000
    111       0.2843      2.00000
    112       0.3566      2.00000
    113       0.4577      2.00000
    114       0.4726      2.00000
    115       0.6448      2.00000
    116       0.6552      2.00000
    117       0.7390      2.00000
    118       0.8428      2.00000
    119       1.1381      2.00000
    120       1.1880      2.00000
    121       2.4124      2.02613
    122       2.5395      1.44532
    123       2.5465      1.39198
    124       2.6079      0.88524
    125       2.6163      0.81540
    126       2.6337      0.67373
    127       2.6468      0.57261
    128       2.6532      0.52467
    129       2.6562      0.50311
    130       2.6786      0.35204
    131       2.6792      0.34864
    132       2.6811      0.33698
    133       2.6880      0.29571
    134       2.6969      0.24581
    135       2.6985      0.23749
    136       2.7053      0.20239
    137       2.7075      0.19168
    138       2.7126      0.16777
    139       2.7149      0.15763
    140       2.7226      0.12459
    141       2.7241      0.11856
    142       2.7320      0.08870
    143       2.7350      0.07784
    144       2.7396      0.06257
    145       2.7446      0.04692
    146       2.7474      0.03867
    147       2.7485      0.03558
    148       2.7515      0.02735
    149       2.7571      0.01302
    150       2.7611      0.00360
    151       2.7639     -0.00263
    152       2.7733     -0.02100

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6429      2.00000
      2     -32.6422      2.00000
      3     -32.6267      2.00000
      4     -32.6263      2.00000
      5     -32.5597      2.00000
      6     -32.5460      2.00000
      7     -32.3524      2.00000
      8     -32.3493      2.00000
      9     -32.3121      2.00000
     10     -32.2985      2.00000
     11     -32.2604      2.00000
     12     -32.2497      2.00000
     13     -15.9987      2.00000
     14     -15.9947      2.00000
     15     -15.9310      2.00000
     16     -15.9269      2.00000
     17     -15.7374      2.00000
     18     -15.7272      2.00000
     19     -15.6953      2.00000
     20     -15.6915      2.00000
     21     -15.6241      2.00000
     22     -15.6233      2.00000
     23     -15.6107      2.00000
     24     -15.6046      2.00000
     25     -15.5649      2.00000
     26     -15.5548      2.00000
     27     -15.4819      2.00000
     28     -15.4738      2.00000
     29     -15.4568      2.00000
     30     -15.4558      2.00000
     31     -15.4241      2.00000
     32     -15.4227      2.00000
     33     -15.3427      2.00000
     34     -15.3312      2.00000
     35     -15.3072      2.00000
     36     -15.2992      2.00000
     37     -15.2864      2.00000
     38     -15.2784      2.00000
     39     -15.2482      2.00000
     40     -15.2394      2.00000
     41     -15.2163      2.00000
     42     -15.2034      2.00000
     43     -15.1418      2.00000
     44     -15.1362      2.00000
     45     -15.1274      2.00000
     46     -15.1170      2.00000
     47     -15.0076      2.00000
     48     -15.0034      2.00000
     49     -10.3895      2.00000
     50     -10.3722      2.00000
     51     -10.2000      2.00000
     52     -10.1919      2.00000
     53      -9.9331      2.00000
     54      -9.9109      2.00000
     55      -9.7291      2.00000
     56      -9.7156      2.00000
     57      -9.5091      2.00000
     58      -9.4673      2.00000
     59      -9.4031      2.00000
     60      -9.3925      2.00000
     61      -9.2959      2.00000
     62      -9.2800      2.00000
     63      -9.1866      2.00000
     64      -9.1831      2.00000
     65      -8.9500      2.00000
     66      -8.9404      2.00000
     67      -2.4497      2.00000
     68      -2.4379      2.00000
     69      -2.0941      2.00000
     70      -2.0827      2.00000
     71      -1.9471      2.00000
     72      -1.9413      2.00000
     73      -1.7907      2.00000
     74      -1.7885      2.00000
     75      -1.5776      2.00000
     76      -1.5697      2.00000
     77      -1.4139      2.00000
     78      -1.4043      2.00000
     79      -1.3265      2.00000
     80      -1.3183      2.00000
     81      -1.1753      2.00000
     82      -1.1696      2.00000
     83      -0.9963      2.00000
     84      -0.9870      2.00000
     85      -0.9434      2.00000
     86      -0.9322      2.00000
     87      -0.8621      2.00000
     88      -0.8517      2.00000
     89      -0.7492      2.00000
     90      -0.7371      2.00000
     91      -0.5476      2.00000
     92      -0.5394      2.00000
     93      -0.4397      2.00000
     94      -0.4251      2.00000
     95      -0.3959      2.00000
     96      -0.3791      2.00000
     97      -0.2186      2.00000
     98      -0.2127      2.00000
     99      -0.1992      2.00000
    100      -0.1824      2.00000
    101      -0.0847      2.00000
    102      -0.0744      2.00000
    103       0.0023      2.00000
    104       0.0194      2.00000
    105       0.0949      2.00000
    106       0.1068      2.00000
    107       0.1203      2.00000
    108       0.1295      2.00000
    109       0.3005      2.00000
    110       0.3052      2.00000
    111       0.3686      2.00000
    112       0.3814      2.00000
    113       0.4869      2.00000
    114       0.4918      2.00000
    115       0.6852      2.00000
    116       0.7128      2.00000
    117       0.8244      2.00000
    118       0.8386      2.00000
    119       1.1111      2.00000
    120       1.1360      2.00000
    121       2.4982      1.71863
    122       2.5007      1.70419
    123       2.5769      1.14693
    124       2.5775      1.14226
    125       2.6284      0.71612
    126       2.6336      0.67441
    127       2.6434      0.59818
    128       2.6453      0.58401
    129       2.6627      0.45700
    130       2.6657      0.43671
    131       2.6748      0.37609
    132       2.6763      0.36680
    133       2.6900      0.28412
    134       2.6928      0.26809
    135       2.6968      0.24634
    136       2.6978      0.24092
    137       2.7144      0.15965
    138       2.7163      0.15114
    139       2.7224      0.12534
    140       2.7236      0.12040
    141       2.7325      0.08662
    142       2.7345      0.07964
    143       2.7377      0.06880
    144       2.7385      0.06618
    145       2.7405      0.05976
    146       2.7416      0.05616
    147       2.7460      0.04269
    148       2.7478      0.03760
    149       2.7541      0.02055
    150       2.7557      0.01659
    151       2.7683     -0.01165
    152       2.7688     -0.01264


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.378 -18.250   0.058  -0.111   0.045  -0.036   0.066  -0.027
-18.250   9.383  -0.028   0.053  -0.021   0.022  -0.041   0.017
  0.058  -0.028  13.404   0.001   0.002  -6.392  -0.001  -0.001
 -0.111   0.053   0.001  13.395   0.000  -0.001  -6.372  -0.002
  0.045  -0.021   0.002   0.000  13.393  -0.001  -0.002  -6.377
 -0.036   0.022  -6.392  -0.001  -0.001  14.264   0.002   0.003
  0.066  -0.041  -0.001  -6.372  -0.002   0.002  14.247   0.002
 -0.027   0.017  -0.001  -0.002  -6.377   0.003   0.002  14.248
  0.003   0.000   0.017  -0.001   0.017  -0.007   0.000  -0.009
  0.001   0.000  -0.034   0.018  -0.001   0.014  -0.009   0.000
 -0.000   0.000  -0.011  -0.043  -0.009   0.006   0.018   0.004
 -0.000   0.000  -0.001   0.013  -0.035   0.000  -0.007   0.015
 -0.004   0.001  -0.019  -0.001   0.013   0.010   0.000  -0.006
 -0.005  -0.000  -0.031   0.002  -0.033   0.016  -0.000   0.019
 -0.002  -0.000   0.064  -0.035   0.002  -0.031   0.019  -0.000
  0.003  -0.001   0.020   0.081   0.018  -0.011  -0.038  -0.008
 -0.001   0.000   0.002  -0.026   0.066  -0.000   0.014  -0.032
  0.009  -0.002   0.037   0.001  -0.025  -0.020  -0.000   0.012
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.011  -0.003   0.004   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.001
  0.001  -0.000  -0.011  -0.003   0.004   0.003   0.001  -0.001
  0.002  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.032   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.004   0.013  -0.005   0.001   0.002   0.001   0.001
 -0.032   0.571   0.011  -0.133   0.041  -0.002   0.023  -0.008  -0.020  -0.046  -0.081   0.040  -0.046  -0.004  -0.010  -0.012
  0.003   0.011   2.022  -0.003  -0.007  -0.007   0.002   0.005   0.018  -0.077   0.012  -0.033   0.017  -0.001  -0.006   0.003
 -0.008  -0.133  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.012  -0.081  -0.001  -0.000  -0.004  -0.001  -0.006
  0.004   0.041  -0.007   0.003   2.020   0.005  -0.002  -0.005   0.009  -0.031  -0.035  -0.074   0.036  -0.001  -0.003  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.019  -0.005   0.012  -0.005  -0.001   0.003  -0.001
 -0.005   0.023   0.002   0.005  -0.002  -0.001   0.004   0.001   0.011  -0.007   0.019   0.002   0.000   0.002  -0.001   0.003
  0.002  -0.008   0.005  -0.002  -0.005  -0.001   0.001   0.006  -0.004   0.011   0.012   0.018  -0.009  -0.001   0.002   0.002
  0.008  -0.020   0.018  -0.031   0.009  -0.007   0.011  -0.004   0.351  -0.042   0.112   0.020   0.012   0.051  -0.007   0.019
  0.004  -0.046  -0.077   0.012  -0.031   0.019  -0.007   0.011  -0.042   0.335  -0.044   0.103   0.045  -0.008   0.049  -0.006
  0.013  -0.081   0.012  -0.081  -0.035  -0.005   0.019   0.012   0.112  -0.044   0.319   0.026   0.038   0.020  -0.006   0.044
 -0.005   0.040  -0.033  -0.001  -0.074   0.012   0.002   0.018   0.020   0.103   0.026   0.302   0.062   0.001   0.017   0.004
  0.001  -0.046   0.017  -0.000   0.036  -0.005   0.000  -0.009   0.012   0.045   0.038   0.062   0.478   0.003   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.051  -0.008   0.020   0.001   0.003   0.008  -0.001   0.003
  0.001  -0.010  -0.006  -0.001  -0.003   0.003  -0.001   0.002  -0.007   0.049  -0.006   0.017   0.010  -0.001   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.044   0.004   0.005   0.003  -0.001   0.007
 -0.000   0.006  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.017   0.004   0.044   0.011  -0.000   0.003   0.001
 -0.002  -0.007   0.005   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.000   0.002   0.001
 -0.013   0.076  -0.028   0.025  -0.076   0.016  -0.012   0.012  -0.107   0.041  -0.152  -0.109  -0.268  -0.016   0.004  -0.022
  0.033  -0.393  -0.005  -0.017  -0.006   0.019  -0.029  -0.000  -0.298   0.127  -0.139   0.025   0.065  -0.046   0.023  -0.020
 -0.006   0.196  -0.153  -0.029   0.076   0.024   0.015  -0.038   0.040  -0.334   0.036  -0.218  -0.247   0.007  -0.057   0.007
  0.001   0.094   0.028  -0.153  -0.022  -0.011   0.018  -0.000   0.152  -0.037  -0.098  -0.056  -0.043   0.023  -0.009  -0.015
  0.022  -0.211   0.079   0.058  -0.130  -0.039  -0.010   0.015  -0.045  -0.231   0.011  -0.351  -0.263  -0.005  -0.037   0.001
  0.002   0.036   0.060  -0.002   0.076  -0.027   0.004  -0.025   0.061  -0.231  -0.012  -0.190  -0.217   0.009  -0.039  -0.001
 -0.017  -0.010   0.130   0.036  -0.004  -0.031  -0.019   0.000  -0.171   0.184  -0.143   0.041   0.453  -0.029   0.032  -0.020
  0.014  -0.058   0.047  -0.028   0.088  -0.024   0.013  -0.015   0.161  -0.024   0.159   0.124   0.283   0.021  -0.002   0.024
 -0.036   0.427   0.007   0.008   0.001  -0.020   0.033   0.003   0.320  -0.158   0.166  -0.032  -0.063   0.052  -0.027   0.024
  0.007  -0.208   0.183   0.038  -0.091  -0.033  -0.018   0.043  -0.008   0.402  -0.073   0.256   0.250  -0.006   0.066  -0.010
 -0.001  -0.082  -0.030   0.170   0.028   0.011  -0.022  -0.002  -0.176   0.049   0.123   0.055   0.035  -0.027   0.010   0.019
 -0.024   0.242  -0.093  -0.063   0.148   0.044   0.010  -0.020   0.070   0.258  -0.045   0.402   0.297   0.007   0.041  -0.004
 -0.002  -0.032  -0.068   0.006  -0.089   0.029  -0.006   0.029  -0.049   0.280  -0.001   0.228   0.220  -0.009   0.045   0.000
  0.017   0.011  -0.147  -0.042   0.001   0.036   0.021   0.001   0.219  -0.202   0.143  -0.028  -0.548   0.035  -0.035   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0438: real time      0.0438
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7593: real time      0.7594
    STRESS:  cpu time      1.0789: real time      1.0789
    FORCOR:  cpu time      0.0206: real time      0.0206
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4487.30361  4117.53241-13832.54740   -17.13658   -10.74808   274.51028
  Hartree  9400.16763  8913.16186 -6744.69731    -7.92590    -5.75088   122.85370
  E(xc)   -1030.80043 -1030.18959 -1034.46941    -0.05626    -0.03915     0.92523
  Local  -18840.06266-17980.04342 15644.40851    25.12234    16.67317  -397.20803
  n-local  2082.50319  2081.74772  2096.51570     0.23299     0.04000    -4.59107
  augment  -542.14201  -541.54136  -537.70276     0.09179     0.04800    -0.38142
  Kinetic  3919.15720  3911.40274  3888.81076    -0.55352     0.00899     5.91161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.16283   -14.21900    -5.97126    -0.22514     0.23205     2.02031
  in kB     -12.97846   -18.15840    -7.62561    -0.28752     0.29634     2.58004
  external pressure =      -12.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.587E+02 -.123E+03 0.607E+03   0.565E+02 0.120E+03 -.602E+03   0.196E+01 0.318E+01 -.496E+01   -.461E-02 0.126E-01 0.108E-01
   -.937E+02 -.230E+03 -.588E+03   0.906E+02 0.229E+03 0.583E+03   0.311E+01 0.164E+01 0.497E+01   -.333E-02 0.287E-02 -.899E-02
   0.858E+02 -.153E+03 -.458E+01   -.839E+02 0.154E+03 0.713E+00   -.186E+01 -.574E+00 0.396E+01   0.449E-02 0.219E-01 0.937E-02
   -.617E+02 0.123E+03 0.607E+03   0.593E+02 -.121E+03 -.601E+03   0.210E+01 -.322E+01 -.514E+01   -.108E-02 -.235E-01 -.281E-01
   -.914E+02 0.223E+03 -.586E+03   0.884E+02 -.222E+03 0.581E+03   0.303E+01 -.108E+01 0.517E+01   -.299E-02 -.169E-01 0.321E-02
   0.853E+02 0.153E+03 -.921E+01   -.834E+02 -.154E+03 0.519E+01   -.180E+01 0.843E+00 0.420E+01   0.157E-02 0.107E-01 -.176E-01
   0.217E+02 -.257E+02 0.657E+03   -.205E+02 0.246E+02 -.651E+03   -.123E+01 0.506E+00 -.464E+01   0.332E-02 0.355E-01 0.320E-02
   -.202E+00 0.552E+02 -.527E+03   -.467E+00 -.529E+02 0.523E+03   0.697E+00 -.226E+01 0.379E+01   0.263E-02 0.436E-01 0.569E-02
   0.182E+02 0.101E+02 -.823E+02   -.182E+02 -.948E+01 0.793E+02   0.198E-02 -.551E+00 0.306E+01   0.522E-02 -.451E-01 -.674E-02
   0.198E+02 0.274E+02 0.657E+03   -.186E+02 -.264E+02 -.651E+03   -.121E+01 -.517E+00 -.467E+01   0.105E-02 0.370E-01 -.209E-02
   0.586E-01 -.496E+02 -.530E+03   -.764E+00 0.471E+02 0.526E+03   0.835E+00 0.249E+01 0.345E+01   -.731E-02 0.705E-01 -.342E-03
   0.262E+02 -.164E+02 -.840E+02   -.260E+02 0.159E+02 0.808E+02   -.298E+00 0.495E+00 0.326E+01   -.610E-02 -.655E-01 -.103E-01
   0.139E+02 -.531E+02 0.351E+03   -.128E+02 0.538E+02 -.350E+03   -.857E+00 -.114E+01 -.809E+00   -.481E-02 -.155E-01 0.199E-01
   0.124E+02 -.899E+02 -.333E+03   -.130E+02 0.890E+02 0.332E+03   0.649E+00 0.947E+00 0.151E-01   -.393E-02 -.210E-01 -.196E-01
   0.757E+01 0.103E+01 0.167E+02   -.768E+01 -.109E+01 -.164E+02   0.160E+00 -.556E-01 -.383E+00   -.611E-02 0.144E-01 0.821E-02
   0.117E+02 0.503E+02 0.353E+03   -.107E+02 -.511E+02 -.352E+03   -.782E+00 0.113E+01 -.881E+00   0.426E-02 -.314E-01 0.170E-01
   0.132E+02 0.846E+02 -.339E+03   -.138E+02 -.838E+02 0.339E+03   0.559E+00 -.655E+00 0.231E-01   -.794E-02 -.641E-01 -.209E-01
   0.668E+01 0.190E+01 0.198E+02   -.685E+01 -.185E+01 -.194E+02   0.126E+00 0.154E-01 -.342E+00   0.110E-01 0.300E-01 0.114E-01
   0.505E+02 0.558E+02 0.342E+03   -.515E+02 -.552E+02 -.342E+03   0.142E+01 -.108E+00 0.771E-03   -.146E-03 -.272E-01 -.105E-01
   0.114E+03 0.130E+03 -.357E+03   -.113E+03 -.129E+03 0.357E+03   -.647E+00 -.318E+00 -.383E+00   -.192E-01 0.314E-01 0.148E-01
   -.249E+02 0.544E+02 0.316E+02   0.254E+02 -.549E+02 -.319E+02   -.444E+00 0.466E+00 0.421E+00   -.324E-02 0.390E-01 -.258E-01
   0.501E+02 -.545E+02 0.343E+03   -.510E+02 0.541E+02 -.343E+03   0.141E+01 -.281E-01 0.478E-01   0.367E-02 0.138E-01 0.114E-01
   0.111E+03 -.127E+03 -.358E+03   -.110E+03 0.127E+03 0.358E+03   -.250E+00 0.106E+00 -.325E+00   0.908E-02 0.586E-02 -.282E-02
   -.256E+02 -.558E+02 0.329E+02   0.260E+02 0.563E+02 -.332E+02   -.401E+00 -.498E+00 0.286E+00   0.434E-02 0.162E-01 0.134E-01
   -.516E+02 -.696E+02 -.786E+02   0.514E+02 0.689E+02 0.787E+02   0.268E+00 0.751E+00 -.933E-01   -.372E-02 0.619E-02 0.308E-02
   -.176E+02 -.519E+02 0.308E+03   0.185E+02 0.528E+02 -.307E+03   -.167E+01 -.149E+01 -.155E+01   -.144E-02 0.854E-02 0.151E-02
   -.768E+02 -.804E+02 -.341E+03   0.763E+02 0.801E+02 0.341E+03   0.463E+00 0.266E+00 0.149E+00   -.336E-02 0.107E-01 -.721E-02
   -.553E+02 0.706E+02 -.819E+02   0.551E+02 -.698E+02 0.822E+02   0.326E+00 -.785E+00 -.357E+00   0.156E-01 -.510E-01 -.228E-01
   -.172E+02 0.520E+02 0.307E+03   0.182E+02 -.529E+02 -.307E+03   -.168E+01 0.148E+01 -.156E+01   -.743E-02 0.150E-01 -.129E-01
   -.771E+02 0.874E+02 -.340E+03   0.766E+02 -.868E+02 0.340E+03   0.549E+00 -.764E+00 0.918E-01   0.473E-02 0.495E-01 0.746E-02
 -----------------------------------------------------------------------------------------------
   -.451E+01 -.387E+00 -.675E+01   0.995E-13 -.128E-12 -.512E-12   0.453E+01 0.264E+00 0.680E+01   -.159E-01 0.114E+00 -.564E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.291509      0.656162      0.616705
      1.70271      4.16914      4.50094        -0.054517     -0.047328     -0.137076
      5.56244      3.19228      2.26982         0.087783      0.023187      0.106194
      5.59290     10.85131      0.43811        -0.274838     -0.693073      0.588191
      5.38820     11.10108      4.46934         0.004264      0.134514     -0.016342
      1.82744     12.11821      2.26448         0.148649      0.063898      0.154763
      0.94817      0.63679      0.43811        -0.032335     -0.498120      0.721743
      0.51140      0.62018      4.36293         0.030875      0.062580     -0.014873
      6.35062      7.14265      2.29349         0.075741      0.025891      0.038529
      4.66562     14.69641      0.43811        -0.058839      0.507299      0.715171
      4.21130     14.68323      4.39726         0.122643      0.031115     -0.158692
      2.65277      8.16755      2.28747        -0.056382     -0.067506      0.066096
      1.06958      7.21918      0.43811         0.251852     -0.377667     -0.068206
      0.85507      6.70648      4.18844         0.007452      0.035842     -0.116726
      6.08811      0.42937      2.38615         0.045126     -0.092985     -0.051522
      4.78703      8.11402      0.43811         0.256175      0.381050     -0.081132
      4.58162      8.52509      4.22930        -0.010859      0.122205     -0.169244
      2.39292     14.88795      2.36827        -0.034129      0.093716      0.013823
      2.71433     10.43072      0.43811         0.430539      0.417563      0.167874
      2.94525     12.33152      5.01509         0.000996     -0.071024     -0.098998
      4.68134     12.61045      2.27584         0.002454     -0.025970      0.065117
      6.43178      4.90248      0.43811         0.455596     -0.478497      0.190612
      6.64162      2.98813      4.99395         0.149152     -0.021938     -0.084943
      0.97307      2.71428      2.28804         0.008697     -0.021979     -0.036530
      3.57556      5.25009      2.58738         0.094668      0.002788     -0.046429
      3.75909      2.19525      0.43811        -0.715073     -0.621596     -0.963306
      2.84249      1.65740      5.41691        -0.042830     -0.007641     -0.152823
      7.28370     10.06119      2.61426         0.108354     -0.008062     -0.140210
      0.04164     13.13795      0.43811        -0.729763      0.597696     -0.958264
     -0.88872     13.68928      5.40823         0.020059     -0.122120     -0.149505
 -----------------------------------------------------------------------------------
    total drift:                                0.005696     -0.008260     -0.005602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.10888399 eV

  energy  without entropy=     -190.58172041  energy(sigma->0) =     -190.93316279
 
 d Force = 0.6045625E-01[ 0.384E-01, 0.825E-01]  d Energy = 0.6069175E-01-0.236E-03
 d Force =-0.6486151E+02[-0.654E+02,-0.643E+02]  d Ewald  =-0.6485722E+02-0.430E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0251: real time      0.0251


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -10.16283     -0.22514      2.02031
     -0.22514    -14.21900      0.23205
      2.02031      0.23205     -5.97126
  FORCES: max atom, RMS     0.223899    0.117977
  FORCE total and by dimension    0.646186    0.169244
  Stress total and by dimension   18.694686   14.218999
 Conjugate gradient step on ions:
 trial-energy change:   -0.060692  1 .order   -0.060456   -0.082464   -0.038449
  (g-gl).g = 0.509E-01      g.g   = 0.493E-01  gl.gl    = 0.937E-01
 g(Force)  = 0.493E-01   g(Stress)= 0.000E+00 ortho     =-0.938E-03
 gamma     =   0.54262
 trial     =   1.69156
 opt step  =   3.08739  (harmonic =   3.16918) maximal distance =0.08051990
 next E    =  -191.124880   (d E  =  -0.07669)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0050: real time      0.0079
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.2142: real time      0.2168
     LOOP+:  cpu time     75.0146: real time     75.1087


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0207
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.0511: real time      2.0982
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0444
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.1214: real time      2.1692

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.1313402E+00  (-0.2041001E+01)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4399761 magnetization 

 Broyden mixing:
  rms(total) = 0.20723E+00    rms(broyden)= 0.20716E+00
  rms(prec ) = 0.21568E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11622.28495108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.36219329
  PAW double counting   =     19533.33161197   -19202.26426531
  entropy T*S    EENTRO =        -0.50914433
  eigenvalues    EBANDS =     -2267.49864376
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -190.97754729 eV

  energy without entropy =     -190.46840296  energy(sigma->0) =     -190.80783251


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0217
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7985: real time      2.8034
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8696: real time      2.8759

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.7334136E+00  (-0.3584612E+00)
 number of electron     252.0000021 magnetization 
 augmentation part      -27.5389401 magnetization 

 Broyden mixing:
  rms(total) = 0.22374E+01    rms(broyden)= 0.22373E+01
  rms(prec ) = 0.30909E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0302
  0.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11621.38959215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34319187
  PAW double counting   =     19549.40473831   -19218.26523504
  entropy T*S    EENTRO =        -0.49798311
  eigenvalues    EBANDS =     -2269.19173266
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.71096086 eV

  energy without entropy =     -191.21297775  energy(sigma->0) =     -191.54496649


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1749: real time      3.1751
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2437: real time      3.2442

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.4547707E+00  (-0.4264512E+00)
 number of electron     252.0000030 magnetization 
 augmentation part      -28.1656662 magnetization 

 Broyden mixing:
  rms(total) = 0.80176E+00    rms(broyden)= 0.80134E+00
  rms(prec ) = 0.10960E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0659
  0.1097  0.0222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11621.21311080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35263490
  PAW double counting   =     19549.84478178   -19218.76976849
  entropy T*S    EENTRO =        -0.48820728
  eigenvalues    EBANDS =     -2268.86817220
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25619016 eV

  energy without entropy =     -190.76798288  energy(sigma->0) =     -191.09345440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1915: real time      3.1921
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2622: real time      3.2631

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.3697029E-01  (-0.2733862E+00)
 number of electron     252.0000030 magnetization 
 augmentation part      -28.4209703 magnetization 

 Broyden mixing:
  rms(total) = 0.84859E+00    rms(broyden)= 0.84833E+00
  rms(prec ) = 0.12098E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1749
  0.4703  0.0272  0.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11621.54955527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35319111
  PAW double counting   =     19550.27791874   -19219.21236806
  entropy T*S    EENTRO =        -0.36381957
  eigenvalues    EBANDS =     -2268.68417933
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.29316045 eV

  energy without entropy =     -190.92934088  energy(sigma->0) =     -191.17188726


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9758: real time      2.9759
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0469: real time      3.0474

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.8279115E+00  (-0.4428320E+00)
 number of electron     252.0000033 magnetization 
 augmentation part      -27.7989560 magnetization 

 Broyden mixing:
  rms(total) = 0.35562E+01    rms(broyden)= 0.35561E+01
  rms(prec ) = 0.48123E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1832
  0.6618  0.0280  0.0280  0.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11623.24716153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.36449527
  PAW double counting   =     19551.36030799   -19220.37658746
  entropy T*S    EENTRO =        -0.12224092
  eigenvalues    EBANDS =     -2267.98553725
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.12107197 eV

  energy without entropy =     -191.99883105  energy(sigma->0) =     -192.08032500


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8657: real time      2.8661
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9361: real time      2.9368

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.5504424E+00  (-0.6045638E+00)
 number of electron     252.0000024 magnetization 
 augmentation part      -28.3315126 magnetization 

 Broyden mixing:
  rms(total) = 0.16361E+01    rms(broyden)= 0.16358E+01
  rms(prec ) = 0.21993E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1763
  0.7752  0.0339  0.0339  0.0235  0.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11623.83516856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.37966917
  PAW double counting   =     19552.55047741   -19221.68058740
  entropy T*S    EENTRO =        -0.27491401
  eigenvalues    EBANDS =     -2266.59575815
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.57062961 eV

  energy without entropy =     -191.29571560  energy(sigma->0) =     -191.47899160


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9911: real time      2.9912
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0607: real time      3.0611

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.3926920E+00  (-0.2594367E+00)
 number of electron     252.0000028 magnetization 
 augmentation part      -28.5527329 magnetization 

 Broyden mixing:
  rms(total) = 0.54135E+00    rms(broyden)= 0.54084E+00
  rms(prec ) = 0.71037E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1580
  0.7884  0.0416  0.0416  0.0371  0.0243  0.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11624.88701211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38802549
  PAW double counting   =     19553.44761246   -19222.64768945
  entropy T*S    EENTRO =        -0.44414849
  eigenvalues    EBANDS =     -2264.92037741
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.17793758 eV

  energy without entropy =     -190.73378909  energy(sigma->0) =     -191.02988808


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7031: real time      2.7036
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.7735: real time      2.7743

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.4932082E-01  (-0.6803502E-01)
 number of electron     252.0000030 magnetization 
 augmentation part      -28.6436706 magnetization 

 Broyden mixing:
  rms(total) = 0.27074E+00    rms(broyden)= 0.27055E+00
  rms(prec ) = 0.38080E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1549
  0.7906  0.0937  0.0937  0.0338  0.0338  0.0239  0.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11624.85044384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.38505781
  PAW double counting   =     19553.32527488   -19222.50898985
  entropy T*S    EENTRO =        -0.45339525
  eigenvalues    EBANDS =     -2264.91177245
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12861676 eV

  energy without entropy =     -190.67522151  energy(sigma->0) =     -190.97748501


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      2.8512: real time      2.8847
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9217: real time      2.9555

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1010485E+00  (-0.6704235E-01)
 number of electron     252.0000028 magnetization 
 augmentation part      -28.4415050 magnetization 

 Broyden mixing:
  rms(total) = 0.87231E+00    rms(broyden)= 0.87217E+00
  rms(prec ) = 0.11918E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1602
  0.7566  0.3220  0.0688  0.0341  0.0341  0.0151  0.0234  0.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11624.06347284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.37590378
  PAW double counting   =     19552.46221724   -19221.58924902
  entropy T*S    EENTRO =        -0.46526925
  eigenvalues    EBANDS =     -2265.83544715
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22966531 eV

  energy without entropy =     -190.76439606  energy(sigma->0) =     -191.07457556


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7920: real time      2.7924
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8618: real time      2.8625

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.7942477E-01  (-0.6050159E-01)
 number of electron     252.0000030 magnetization 
 augmentation part      -28.4531055 magnetization 

 Broyden mixing:
  rms(total) = 0.32404E+00    rms(broyden)= 0.32381E+00
  rms(prec ) = 0.42868E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1504
  0.7395  0.3540  0.0690  0.0548  0.0341  0.0341  0.0151  0.0235  0.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11623.08248297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.36139598
  PAW double counting   =     19550.88782097   -19219.92036895
  entropy T*S    EENTRO =        -0.48938064
  eigenvalues    EBANDS =     -2266.79287687
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15024054 eV

  energy without entropy =     -190.66085990  energy(sigma->0) =     -190.98711366


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8356: real time      2.8358
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9069: real time      2.9074

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.1450071E-01  (-0.2138965E-01)
 number of electron     252.0000030 magnetization 
 augmentation part      -28.4181265 magnetization 

 Broyden mixing:
  rms(total) = 0.31906E+00    rms(broyden)= 0.31898E+00
  rms(prec ) = 0.43669E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1464
  0.7032  0.3067  0.2178  0.0653  0.0394  0.0338  0.0338  0.0151  0.0255  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11623.09201602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35740802
  PAW double counting   =     19550.59000808   -19219.60009404
  entropy T*S    EENTRO =        -0.51769816
  eigenvalues    EBANDS =     -2266.75899966
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.13573983 eV

  energy without entropy =     -190.61804168  energy(sigma->0) =     -190.96317378


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9007: real time      2.9013
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9709: real time      2.9718

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.6414981E-02  (-0.2145781E-01)
 number of electron     252.0000030 magnetization 
 augmentation part      -28.3978830 magnetization 

 Broyden mixing:
  rms(total) = 0.29552E+00    rms(broyden)= 0.29543E+00
  rms(prec ) = 0.38518E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2145
  0.8128  0.8128  0.4488  0.0601  0.0601  0.0337  0.0337  0.0151  0.0342  0.0251
  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11622.99739286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35653936
  PAW double counting   =     19550.45956767   -19219.46277914
  entropy T*S    EENTRO =        -0.51352578
  eigenvalues    EBANDS =     -2266.87021599
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.14215482 eV

  energy without entropy =     -190.62862903  energy(sigma->0) =     -190.97097955


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8995: real time      2.8996
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9690: real time      2.9694

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.9374277E-02  (-0.1609008E-01)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4462170 magnetization 

 Broyden mixing:
  rms(total) = 0.20008E+00    rms(broyden)= 0.19999E+00
  rms(prec ) = 0.26505E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2102
  0.8641  0.8641  0.4449  0.0654  0.0654  0.0526  0.0151  0.0337  0.0337  0.0349
  0.0230  0.0251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11623.21695259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35623548
  PAW double counting   =     19550.29466101   -19219.29780302
  entropy T*S    EENTRO =        -0.50854090
  eigenvalues    EBANDS =     -2266.64603246
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.13278054 eV

  energy without entropy =     -190.62423964  energy(sigma->0) =     -190.96326691


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0213
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9196: real time      2.9202
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9927: real time      2.9937

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.6781333E-02  (-0.6455525E-02)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4295741 magnetization 

 Broyden mixing:
  rms(total) = 0.10461E+00    rms(broyden)= 0.10456E+00
  rms(prec ) = 0.13523E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2312
  0.9568  0.9568  0.4590  0.2940  0.0641  0.0641  0.0462  0.0151  0.0337  0.0337
  0.0345  0.0230  0.0251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11623.20413043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35514510
  PAW double counting   =     19550.19673638   -19219.19363666
  entropy T*S    EENTRO =        -0.51548051
  eigenvalues    EBANDS =     -2266.65028501
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12599921 eV

  energy without entropy =     -190.61051869  energy(sigma->0) =     -190.95417237


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.9005: real time      2.9006
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9723: real time      2.9727

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.5750057E-02  (-0.5491498E-02)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4172269 magnetization 

 Broyden mixing:
  rms(total) = 0.19519E+00    rms(broyden)= 0.19516E+00
  rms(prec ) = 0.25522E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2720
  1.2421  1.2421  0.5204  0.4181  0.0629  0.0629  0.0151  0.0511  0.0337  0.0337
  0.0426  0.0346  0.0230  0.0251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11623.04387802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.35263607
  PAW double counting   =     19549.96291901   -19218.94402101
  entropy T*S    EENTRO =        -0.51617918
  eigenvalues    EBANDS =     -2266.82887805
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.13174926 eV

  energy without entropy =     -190.61557008  energy(sigma->0) =     -190.95968954


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9086: real time      2.9158
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9797: real time      2.9871

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.5929137E-02  (-0.4377293E-02)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4019378 magnetization 

 Broyden mixing:
  rms(total) = 0.87616E-01    rms(broyden)= 0.87558E-01
  rms(prec ) = 0.11193E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2663
  1.2725  1.2725  0.4961  0.4389  0.1299  0.0637  0.0637  0.0509  0.0151  0.0337
  0.0337  0.0414  0.0346  0.0230  0.0251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11622.93974371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34712782
  PAW double counting   =     19549.38150791   -19218.32385166
  entropy T*S    EENTRO =        -0.52158777
  eigenvalues    EBANDS =     -2266.95492464
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12582013 eV

  energy without entropy =     -190.60423236  energy(sigma->0) =     -190.95195754


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0176: real time      3.0439
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0888: real time      3.1154

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.6274141E-03  (-0.2429287E-02)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.3898201 magnetization 

 Broyden mixing:
  rms(total) = 0.10969E+00    rms(broyden)= 0.10967E+00
  rms(prec ) = 0.14636E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3424
  1.6539  1.6539  0.6708  0.6708  0.3959  0.0627  0.0627  0.0555  0.0151  0.0337
  0.0337  0.0230  0.0251  0.0346  0.0461  0.0405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11622.85351954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34618864
  PAW double counting   =     19549.23616210   -19218.17262739
  entropy T*S    EENTRO =        -0.52524603
  eigenvalues    EBANDS =     -2267.04305724
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12644754 eV

  energy without entropy =     -190.60120151  energy(sigma->0) =     -190.95136553


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8341: real time      2.8345
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9045: real time      2.9053

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1153929E-02  (-0.1676366E-02)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.3939586 magnetization 

 Broyden mixing:
  rms(total) = 0.62024E-01    rms(broyden)= 0.61994E-01
  rms(prec ) = 0.79932E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4098
  2.3340  1.6417  0.8058  0.8058  0.5208  0.4263  0.0629  0.0629  0.0557  0.0151
  0.0337  0.0337  0.0230  0.0251  0.0346  0.0453  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11622.76071395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34247718
  PAW double counting   =     19548.14534393   -19217.04732932
  entropy T*S    EENTRO =        -0.52200409
  eigenvalues    EBANDS =     -2267.16871929
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12529361 eV

  energy without entropy =     -190.60328952  energy(sigma->0) =     -190.95129225


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7928: real time      2.8012
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8633: real time      2.8720

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.7654509E-04  (-0.6053111E-03)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.3971188 magnetization 

 Broyden mixing:
  rms(total) = 0.49810E-01    rms(broyden)= 0.49801E-01
  rms(prec ) = 0.65590E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4677
  3.1447  1.4171  0.9075  0.9075  0.6049  0.6049  0.4002  0.0629  0.0629  0.0557
  0.0151  0.0337  0.0337  0.0230  0.0251  0.0346  0.0453  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11622.79269935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34214079
  PAW double counting   =     19546.98771160   -19215.86739000
  entropy T*S    EENTRO =        -0.52262982
  eigenvalues    EBANDS =     -2267.15800221
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12521707 eV

  energy without entropy =     -190.60258724  energy(sigma->0) =     -190.95100712


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8549: real time      2.8599
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9250: real time      2.9303

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2038948E-03  (-0.2540573E-03)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.3975750 magnetization 

 Broyden mixing:
  rms(total) = 0.39727E-01    rms(broyden)= 0.39722E-01
  rms(prec ) = 0.51778E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5334
  4.0184  1.2018  1.0757  1.0757  0.7060  0.7060  0.5023  0.4167  0.0629  0.0629
  0.0557  0.0151  0.0337  0.0337  0.0230  0.0251  0.0346  0.0453  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11622.83442478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34375018
  PAW double counting   =     19546.23942089   -19215.11341000
  entropy T*S    EENTRO =        -0.52385416
  eigenvalues    EBANDS =     -2267.12214724
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12501317 eV

  energy without entropy =     -190.60115902  energy(sigma->0) =     -190.95039512


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0207
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.6814: real time      2.7100
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7535: real time      2.7823

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.1733409E-03  (-0.1886779E-03)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4068008 magnetization 

 Broyden mixing:
  rms(total) = 0.25083E-01    rms(broyden)= 0.25077E-01
  rms(prec ) = 0.32612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5726
  4.3685  1.1916  1.1916  1.1213  0.8237  0.8237  0.6212  0.4092  0.4686  0.0629
  0.0629  0.0557  0.0151  0.0337  0.0337  0.0230  0.0251  0.0346  0.0453  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11622.99370369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34709044
  PAW double counting   =     19545.54464953   -19214.42104157
  entropy T*S    EENTRO =        -0.52382303
  eigenvalues    EBANDS =     -2266.96366346
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12483983 eV

  energy without entropy =     -190.60101680  energy(sigma->0) =     -190.95023215


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1366: real time      2.1804
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2070: real time      2.2510

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.6816084E-04  (-0.8090915E-04)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4080517 magnetization 

 Broyden mixing:
  rms(total) = 0.15653E-01    rms(broyden)= 0.15647E-01
  rms(prec ) = 0.20626E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6033
  4.5196  1.3712  1.3712  1.0644  0.8901  0.8901  0.6482  0.6482  0.4171  0.4171
  0.0629  0.0629  0.0557  0.0151  0.0337  0.0337  0.0230  0.0251  0.0346  0.0453
  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11623.03976586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34824776
  PAW double counting   =     19545.15365920   -19214.02876027
  entropy T*S    EENTRO =        -0.52329360
  eigenvalues    EBANDS =     -2266.92051084
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12477167 eV

  energy without entropy =     -190.60147807  energy(sigma->0) =     -190.95034047


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6805: real time      1.6832
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7517: real time      1.7547

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1657420E-04  (-0.3488909E-04)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4102124 magnetization 

 Broyden mixing:
  rms(total) = 0.10699E-01    rms(broyden)= 0.10695E-01
  rms(prec ) = 0.13762E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  4.6681  1.7327  1.7327  0.9774  0.9774  0.9670  0.6915  0.6915  0.6016  0.4069
  0.4069  0.0629  0.0629  0.0557  0.0151  0.0337  0.0337  0.0230  0.0251  0.0346
  0.0453  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11623.05553922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34853166
  PAW double counting   =     19545.04909255   -19213.92439309
  entropy T*S    EENTRO =        -0.52298836
  eigenvalues    EBANDS =     -2266.90511057
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12475510 eV

  energy without entropy =     -190.60176674  energy(sigma->0) =     -190.95042564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6257: real time      1.6258
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6957: real time      1.6961

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.8516381E-05  (-0.2242850E-04)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4116481 magnetization 

 Broyden mixing:
  rms(total) = 0.64450E-02    rms(broyden)= 0.64392E-02
  rms(prec ) = 0.83126E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6874
  4.8242  2.0210  2.0210  1.0484  1.0484  0.9148  0.7646  0.7646  0.5875  0.5875
  0.4031  0.3933  0.0629  0.0629  0.0557  0.0151  0.0337  0.0337  0.0230  0.0251
  0.0346  0.0453  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11623.07682948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34899463
  PAW double counting   =     19545.01509820   -19213.89339160
  entropy T*S    EENTRO =        -0.52235810
  eigenvalues    EBANDS =     -2266.88191216
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12474658 eV

  energy without entropy =     -190.60238848  energy(sigma->0) =     -190.95062721


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6241: real time      1.6246
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0450
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6958: real time      1.6966

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1451383E-05  (-0.1421686E-04)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4125449 magnetization 

 Broyden mixing:
  rms(total) = 0.52780E-02    rms(broyden)= 0.52748E-02
  rms(prec ) = 0.72000E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  4.8715  2.2656  2.2656  1.1640  1.1640  0.9085  0.9085  0.7732  0.7206  0.7206
  0.5496  0.4074  0.3798  0.0629  0.0629  0.0557  0.0151  0.0337  0.0337  0.0230
  0.0251  0.0346  0.0453  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11623.08255155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34898053
  PAW double counting   =     19545.02621125   -19213.90578598
  entropy T*S    EENTRO =        -0.52240288
  eigenvalues    EBANDS =     -2266.87485133
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12474803 eV

  energy without entropy =     -190.60234515  energy(sigma->0) =     -190.95061374


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6265: real time      1.6267
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6520: real time      1.6526

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3326590E-05  (-0.9426235E-05)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4125449 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5173.28723928
  -Hartree energ DENC   =    -11623.07135029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.34856478
  PAW double counting   =     19545.11780791   -19213.99722509
  entropy T*S    EENTRO =        -0.52224518
  eigenvalues    EBANDS =     -2266.88594877
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12474470 eV

  energy without entropy =     -190.60249952  energy(sigma->0) =     -190.95066298


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8725       2 -81.8743       3 -81.8211       4 -81.8688       5 -81.8761
       6 -81.8217       7 -81.7803       8 -81.7920       9 -81.8576      10 -81.7780
      11 -81.7899      12 -81.8565      13 -88.5491      14 -88.5799      15 -89.6054
      16 -88.5389      17 -88.5268      18 -89.6073      19 -88.5422      20 -88.6221
      21 -89.5134      22 -88.5203      23 -88.6434      24 -89.5119      25 -89.1329
      26 -88.9771      27 -88.7665      28 -89.1698      29 -88.9933      30 -88.7402
 
 
 
 E-fermi :   2.5948     XC(G=0):  -6.8062     alpha+bet : -7.7536

 Fermi energy:         2.5947888949

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6477      2.00000
      2     -32.6345      2.00000
      3     -32.6281      2.00000
      4     -32.6094      2.00000
      5     -32.5487      2.00000
      6     -32.5466      2.00000
      7     -32.3786      2.00000
      8     -32.3421      2.00000
      9     -32.3049      2.00000
     10     -32.2950      2.00000
     11     -32.2707      2.00000
     12     -32.2303      2.00000
     13     -16.0446      2.00000
     14     -15.9616      2.00000
     15     -15.9557      2.00000
     16     -15.9094      2.00000
     17     -15.7783      2.00000
     18     -15.7385      2.00000
     19     -15.7325      2.00000
     20     -15.7189      2.00000
     21     -15.6694      2.00000
     22     -15.6599      2.00000
     23     -15.6373      2.00000
     24     -15.5951      2.00000
     25     -15.5663      2.00000
     26     -15.5463      2.00000
     27     -15.5178      2.00000
     28     -15.4764      2.00000
     29     -15.4649      2.00000
     30     -15.4566      2.00000
     31     -15.4235      2.00000
     32     -15.4205      2.00000
     33     -15.3280      2.00000
     34     -15.3268      2.00000
     35     -15.3110      2.00000
     36     -15.3007      2.00000
     37     -15.2668      2.00000
     38     -15.2532      2.00000
     39     -15.2332      2.00000
     40     -15.2168      2.00000
     41     -15.2014      2.00000
     42     -15.1809      2.00000
     43     -15.1771      2.00000
     44     -15.1175      2.00000
     45     -15.0721      2.00000
     46     -15.0258      2.00000
     47     -15.0169      2.00000
     48     -14.8720      2.00000
     49     -10.5660      2.00000
     50     -10.3522      2.00000
     51     -10.2698      2.00000
     52     -10.1899      2.00000
     53      -9.9793      2.00000
     54      -9.8645      2.00000
     55      -9.7086      2.00000
     56      -9.6811      2.00000
     57      -9.6635      2.00000
     58      -9.5178      2.00000
     59      -9.5119      2.00000
     60      -9.2915      2.00000
     61      -9.2802      2.00000
     62      -9.2657      2.00000
     63      -9.1367      2.00000
     64      -9.1067      2.00000
     65      -8.9079      2.00000
     66      -8.8558      2.00000
     67      -2.4704      2.00000
     68      -2.3510      2.00000
     69      -2.2094      2.00000
     70      -2.1034      2.00000
     71      -2.0234      2.00000
     72      -1.8736      2.00000
     73      -1.7464      2.00000
     74      -1.6590      2.00000
     75      -1.6289      2.00000
     76      -1.6217      2.00000
     77      -1.4666      2.00000
     78      -1.4007      2.00000
     79      -1.2957      2.00000
     80      -1.1400      2.00000
     81      -1.0755      2.00000
     82      -1.0672      2.00000
     83      -1.0358      2.00000
     84      -0.9742      2.00000
     85      -0.9430      2.00000
     86      -0.9280      2.00000
     87      -0.8231      2.00000
     88      -0.7580      2.00000
     89      -0.7132      2.00000
     90      -0.6607      2.00000
     91      -0.6026      2.00000
     92      -0.5780      2.00000
     93      -0.5433      2.00000
     94      -0.4660      2.00000
     95      -0.4461      2.00000
     96      -0.3831      2.00000
     97      -0.3209      2.00000
     98      -0.2451      2.00000
     99      -0.2086      2.00000
    100      -0.1753      2.00000
    101      -0.1381      2.00000
    102      -0.0887      2.00000
    103       0.0779      2.00000
    104       0.1061      2.00000
    105       0.1236      2.00000
    106       0.1396      2.00000
    107       0.1816      2.00000
    108       0.1986      2.00000
    109       0.2069      2.00000
    110       0.2624      2.00000
    111       0.3210      2.00000
    112       0.3551      2.00000
    113       0.4502      2.00000
    114       0.4633      2.00000
    115       0.5480      2.00000
    116       0.6099      2.00000
    117       0.7401      2.00000
    118       0.7954      2.00000
    119       1.1726      2.00000
    120       1.2422      2.00000
    121       2.3234      2.06646
    122       2.5525      1.34931
    123       2.5544      1.33404
    124       2.6079      0.88969
    125       2.6112      0.86200
    126       2.6365      0.65509
    127       2.6517      0.53965
    128       2.6524      0.53434
    129       2.6540      0.52208
    130       2.6623      0.46300
    131       2.6835      0.32476
    132       2.6865      0.30688
    133       2.6878      0.29963
    134       2.6957      0.25457
    135       2.6976      0.24468
    136       2.7039      0.21205
    137       2.7057      0.20268
    138       2.7107      0.17873
    139       2.7167      0.15134
    140       2.7191      0.14115
    141       2.7296      0.09899
    142       2.7319      0.09048
    143       2.7366      0.07406
    144       2.7384      0.06782
    145       2.7453      0.04628
    146       2.7473      0.04038
    147       2.7565      0.01568
    148       2.7571      0.01411
    149       2.7647     -0.00328
    150       2.7677     -0.00961
    151       2.7706     -0.01529
    152       2.7743     -0.02202

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6443      2.00000
      2     -32.6351      2.00000
      3     -32.6271      2.00000
      4     -32.6134      2.00000
      5     -32.5487      2.00000
      6     -32.5466      2.00000
      7     -32.3742      2.00000
      8     -32.3467      2.00000
      9     -32.3049      2.00000
     10     -32.2950      2.00000
     11     -32.2650      2.00000
     12     -32.2364      2.00000
     13     -16.0317      2.00000
     14     -15.9764      2.00000
     15     -15.9460      2.00000
     16     -15.9217      2.00000
     17     -15.7624      2.00000
     18     -15.7248      2.00000
     19     -15.7212      2.00000
     20     -15.6971      2.00000
     21     -15.6730      2.00000
     22     -15.6169      2.00000
     23     -15.6055      2.00000
     24     -15.5999      2.00000
     25     -15.5619      2.00000
     26     -15.5446      2.00000
     27     -15.5259      2.00000
     28     -15.4746      2.00000
     29     -15.4677      2.00000
     30     -15.4597      2.00000
     31     -15.4219      2.00000
     32     -15.3968      2.00000
     33     -15.3494      2.00000
     34     -15.3280      2.00000
     35     -15.3108      2.00000
     36     -15.2990      2.00000
     37     -15.2752      2.00000
     38     -15.2642      2.00000
     39     -15.2413      2.00000
     40     -15.2252      2.00000
     41     -15.2138      2.00000
     42     -15.1859      2.00000
     43     -15.1583      2.00000
     44     -15.1265      2.00000
     45     -15.0947      2.00000
     46     -15.0580      2.00000
     47     -15.0190      2.00000
     48     -14.9299      2.00000
     49     -10.4958      2.00000
     50     -10.3491      2.00000
     51     -10.2440      2.00000
     52     -10.1886      2.00000
     53      -9.9630      2.00000
     54      -9.8797      2.00000
     55      -9.7187      2.00000
     56      -9.6921      2.00000
     57      -9.6287      2.00000
     58      -9.4902      2.00000
     59      -9.4677      2.00000
     60      -9.3340      2.00000
     61      -9.2838      2.00000
     62      -9.2698      2.00000
     63      -9.1598      2.00000
     64      -9.1358      2.00000
     65      -8.9250      2.00000
     66      -8.8899      2.00000
     67      -2.4525      2.00000
     68      -2.4245      2.00000
     69      -2.1381      2.00000
     70      -2.0968      2.00000
     71      -2.0317      2.00000
     72      -1.8438      2.00000
     73      -1.7954      2.00000
     74      -1.7111      2.00000
     75      -1.6691      2.00000
     76      -1.5861      2.00000
     77      -1.4630      2.00000
     78      -1.3828      2.00000
     79      -1.2728      2.00000
     80      -1.2118      2.00000
     81      -1.1645      2.00000
     82      -1.1087      2.00000
     83      -1.0708      2.00000
     84      -1.0382      2.00000
     85      -0.9218      2.00000
     86      -0.8847      2.00000
     87      -0.7815      2.00000
     88      -0.7679      2.00000
     89      -0.7235      2.00000
     90      -0.7026      2.00000
     91      -0.6577      2.00000
     92      -0.5935      2.00000
     93      -0.5203      2.00000
     94      -0.4866      2.00000
     95      -0.3663      2.00000
     96      -0.3498      2.00000
     97      -0.2669      2.00000
     98      -0.2295      2.00000
     99      -0.2059      2.00000
    100      -0.1536      2.00000
    101      -0.0876      2.00000
    102      -0.0597      2.00000
    103      -0.0382      2.00000
    104       0.0240      2.00000
    105       0.0981      2.00000
    106       0.1130      2.00000
    107       0.1175      2.00000
    108       0.1776      2.00000
    109       0.2323      2.00000
    110       0.2904      2.00000
    111       0.3151      2.00000
    112       0.3919      2.00000
    113       0.4813      2.00000
    114       0.5482      2.00000
    115       0.6536      2.00000
    116       0.6645      2.00000
    117       0.7386      2.00000
    118       0.8534      2.00000
    119       1.1293      2.00000
    120       1.2039      2.00000
    121       2.4084      2.03306
    122       2.5367      1.46905
    123       2.5458      1.40148
    124       2.6111      0.86233
    125       2.6171      0.81266
    126       2.6366      0.65484
    127       2.6467      0.57639
    128       2.6498      0.55323
    129       2.6529      0.53045
    130       2.6702      0.40902
    131       2.6792      0.35160
    132       2.6843      0.31987
    133       2.6939      0.26449
    134       2.6955      0.25573
    135       2.7006      0.22854
    136       2.7058      0.20222
    137       2.7075      0.19422
    138       2.7135      0.16601
    139       2.7149      0.15929
    140       2.7172      0.14942
    141       2.7268      0.10972
    142       2.7282      0.10448
    143       2.7369      0.07305
    144       2.7409      0.05984
    145       2.7424      0.05515
    146       2.7450      0.04707
    147       2.7537      0.02259
    148       2.7566      0.01540
    149       2.7582      0.01150
    150       2.7591      0.00936
    151       2.7685     -0.01111
    152       2.7746     -0.02248

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6390      2.00000
      2     -32.6370      2.00000
      3     -32.6235      2.00000
      4     -32.6202      2.00000
      5     -32.5486      2.00000
      6     -32.5465      2.00000
      7     -32.3674      2.00000
      8     -32.3536      2.00000
      9     -32.3049      2.00000
     10     -32.2949      2.00000
     11     -32.2524      2.00000
     12     -32.2491      2.00000
     13     -16.0066      2.00000
     14     -16.0018      2.00000
     15     -15.9360      2.00000
     16     -15.9336      2.00000
     17     -15.7358      2.00000
     18     -15.7324      2.00000
     19     -15.7029      2.00000
     20     -15.6919      2.00000
     21     -15.6165      2.00000
     22     -15.6124      2.00000
     23     -15.6096      2.00000
     24     -15.6017      2.00000
     25     -15.5491      2.00000
     26     -15.5354      2.00000
     27     -15.4735      2.00000
     28     -15.4711      2.00000
     29     -15.4689      2.00000
     30     -15.4666      2.00000
     31     -15.4161      2.00000
     32     -15.4118      2.00000
     33     -15.3511      2.00000
     34     -15.3444      2.00000
     35     -15.3031      2.00000
     36     -15.2978      2.00000
     37     -15.2930      2.00000
     38     -15.2878      2.00000
     39     -15.2377      2.00000
     40     -15.2302      2.00000
     41     -15.2072      2.00000
     42     -15.2008      2.00000
     43     -15.1425      2.00000
     44     -15.1378      2.00000
     45     -15.1202      2.00000
     46     -15.1157      2.00000
     47     -15.0009      2.00000
     48     -14.9991      2.00000
     49     -10.3905      2.00000
     50     -10.3767      2.00000
     51     -10.2073      2.00000
     52     -10.1998      2.00000
     53      -9.9319      2.00000
     54      -9.9002      2.00000
     55      -9.7280      2.00000
     56      -9.7194      2.00000
     57      -9.5460      2.00000
     58      -9.4988      2.00000
     59      -9.4109      2.00000
     60      -9.4025      2.00000
     61      -9.2451      2.00000
     62      -9.2344      2.00000
     63      -9.2227      2.00000
     64      -9.2094      2.00000
     65      -8.9363      2.00000
     66      -8.9222      2.00000
     67      -2.4557      2.00000
     68      -2.4428      2.00000
     69      -2.0855      2.00000
     70      -2.0801      2.00000
     71      -1.9748      2.00000
     72      -1.9703      2.00000
     73      -1.8125      2.00000
     74      -1.8061      2.00000
     75      -1.5467      2.00000
     76      -1.5368      2.00000
     77      -1.4807      2.00000
     78      -1.4702      2.00000
     79      -1.3026      2.00000
     80      -1.2947      2.00000
     81      -1.1446      2.00000
     82      -1.1298      2.00000
     83      -1.0772      2.00000
     84      -1.0581      2.00000
     85      -0.9253      2.00000
     86      -0.9105      2.00000
     87      -0.8618      2.00000
     88      -0.8500      2.00000
     89      -0.6608      2.00000
     90      -0.6582      2.00000
     91      -0.6252      2.00000
     92      -0.6039      2.00000
     93      -0.4913      2.00000
     94      -0.4736      2.00000
     95      -0.3510      2.00000
     96      -0.3301      2.00000
     97      -0.2797      2.00000
     98      -0.2612      2.00000
     99      -0.1548      2.00000
    100      -0.1333      2.00000
    101      -0.0635      2.00000
    102      -0.0625      2.00000
    103      -0.0223      2.00000
    104      -0.0213      2.00000
    105       0.0561      2.00000
    106       0.0711      2.00000
    107       0.1555      2.00000
    108       0.1636      2.00000
    109       0.2091      2.00000
    110       0.2293      2.00000
    111       0.3674      2.00000
    112       0.3938      2.00000
    113       0.5741      2.00000
    114       0.5838      2.00000
    115       0.6909      2.00000
    116       0.7014      2.00000
    117       0.8346      2.00000
    118       0.8422      2.00000
    119       1.1221      2.00000
    120       1.1393      2.00000
    121       2.4934      1.74763
    122       2.4965      1.73060
    123       2.5783      1.13902
    124       2.5796      1.12828
    125       2.6286      0.71826
    126       2.6294      0.71189
    127       2.6475      0.57042
    128       2.6489      0.56008
    129       2.6652      0.44324
    130       2.6665      0.43394
    131       2.6731      0.39021
    132       2.6760      0.37166
    133       2.6899      0.28709
    134       2.6914      0.27859
    135       2.6987      0.23864
    136       2.6990      0.23726
    137       2.7099      0.18230
    138       2.7117      0.17408
    139       2.7263      0.11164
    140       2.7275      0.10687
    141       2.7298      0.09844
    142       2.7319      0.09069
    143       2.7356      0.07728
    144       2.7369      0.07284
    145       2.7426      0.05458
    146       2.7441      0.04988
    147       2.7468      0.04173
    148       2.7476      0.03936
    149       2.7552      0.01896
    150       2.7573      0.01367
    151       2.7695     -0.01306
    152       2.7707     -0.01542

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6477      2.00000
      2     -32.6345      2.00000
      3     -32.6281      2.00000
      4     -32.6094      2.00000
      5     -32.5487      2.00000
      6     -32.5466      2.00000
      7     -32.3785      2.00000
      8     -32.3422      2.00000
      9     -32.3049      2.00000
     10     -32.2949      2.00000
     11     -32.2708      2.00000
     12     -32.2303      2.00000
     13     -16.0447      2.00000
     14     -15.9614      2.00000
     15     -15.9551      2.00000
     16     -15.9087      2.00000
     17     -15.7569      2.00000
     18     -15.7516      2.00000
     19     -15.7311      2.00000
     20     -15.7179      2.00000
     21     -15.6959      2.00000
     22     -15.6540      2.00000
     23     -15.6493      2.00000
     24     -15.6037      2.00000
     25     -15.5348      2.00000
     26     -15.5295      2.00000
     27     -15.5048      2.00000
     28     -15.4802      2.00000
     29     -15.4694      2.00000
     30     -15.4604      2.00000
     31     -15.4546      2.00000
     32     -15.4270      2.00000
     33     -15.3508      2.00000
     34     -15.3053      2.00000
     35     -15.3010      2.00000
     36     -15.2965      2.00000
     37     -15.2677      2.00000
     38     -15.2517      2.00000
     39     -15.2273      2.00000
     40     -15.2160      2.00000
     41     -15.2011      2.00000
     42     -15.1832      2.00000
     43     -15.1627      2.00000
     44     -15.1243      2.00000
     45     -15.0569      2.00000
     46     -15.0408      2.00000
     47     -15.0257      2.00000
     48     -14.8720      2.00000
     49     -10.5392      2.00000
     50     -10.3855      2.00000
     51     -10.2747      2.00000
     52     -10.1883      2.00000
     53      -9.9772      2.00000
     54      -9.8648      2.00000
     55      -9.7338      2.00000
     56      -9.6861      2.00000
     57      -9.6128      2.00000
     58      -9.5674      2.00000
     59      -9.4431      2.00000
     60      -9.3109      2.00000
     61      -9.2927      2.00000
     62      -9.2618      2.00000
     63      -9.1537      2.00000
     64      -9.0922      2.00000
     65      -8.9027      2.00000
     66      -8.8621      2.00000
     67      -2.4734      2.00000
     68      -2.3474      2.00000
     69      -2.2056      2.00000
     70      -2.1020      2.00000
     71      -2.0022      2.00000
     72      -1.8789      2.00000
     73      -1.7541      2.00000
     74      -1.7279      2.00000
     75      -1.6459      2.00000
     76      -1.4977      2.00000
     77      -1.4120      2.00000
     78      -1.3514      2.00000
     79      -1.3057      2.00000
     80      -1.2983      2.00000
     81      -1.1140      2.00000
     82      -1.0685      2.00000
     83      -1.0437      2.00000
     84      -1.0308      2.00000
     85      -1.0080      2.00000
     86      -0.8959      2.00000
     87      -0.8091      2.00000
     88      -0.7258      2.00000
     89      -0.6998      2.00000
     90      -0.6389      2.00000
     91      -0.6129      2.00000
     92      -0.5605      2.00000
     93      -0.5305      2.00000
     94      -0.4995      2.00000
     95      -0.3650      2.00000
     96      -0.3424      2.00000
     97      -0.3187      2.00000
     98      -0.2632      2.00000
     99      -0.2171      2.00000
    100      -0.1695      2.00000
    101      -0.0965      2.00000
    102      -0.0078      2.00000
    103       0.0224      2.00000
    104       0.0615      2.00000
    105       0.1209      2.00000
    106       0.1414      2.00000
    107       0.1845      2.00000
    108       0.1995      2.00000
    109       0.2180      2.00000
    110       0.2541      2.00000
    111       0.2815      2.00000
    112       0.3131      2.00000
    113       0.4408      2.00000
    114       0.4971      2.00000
    115       0.5468      2.00000
    116       0.6344      2.00000
    117       0.7430      2.00000
    118       0.7828      2.00000
    119       1.1886      2.00000
    120       1.2127      2.00000
    121       2.3245      2.06677
    122       2.5509      1.36207
    123       2.5534      1.34234
    124       2.6084      0.88484
    125       2.6145      0.83450
    126       2.6414      0.61687
    127       2.6507      0.54683
    128       2.6517      0.53953
    129       2.6583      0.49144
    130       2.6734      0.38838
    131       2.6767      0.36693
    132       2.6846      0.31850
    133       2.6871      0.30323
    134       2.6910      0.28070
    135       2.6997      0.23344
    136       2.7038      0.21219
    137       2.7070      0.19670
    138       2.7093      0.18516
    139       2.7201      0.13690
    140       2.7213      0.13166
    141       2.7270      0.10895
    142       2.7310      0.09395
    143       2.7396      0.06398
    144       2.7414      0.05815
    145       2.7443      0.04928
    146       2.7512      0.02936
    147       2.7569      0.01452
    148       2.7579      0.01227
    149       2.7623      0.00188
    150       2.7660     -0.00615
    151       2.7678     -0.00981
    152       2.7743     -0.02189

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6443      2.00000
      2     -32.6352      2.00000
      3     -32.6270      2.00000
      4     -32.6134      2.00000
      5     -32.5487      2.00000
      6     -32.5466      2.00000
      7     -32.3742      2.00000
      8     -32.3467      2.00000
      9     -32.3049      2.00000
     10     -32.2950      2.00000
     11     -32.2650      2.00000
     12     -32.2363      2.00000
     13     -16.0316      2.00000
     14     -15.9764      2.00000
     15     -15.9451      2.00000
     16     -15.9215      2.00000
     17     -15.7466      2.00000
     18     -15.7426      2.00000
     19     -15.7193      2.00000
     20     -15.6882      2.00000
     21     -15.6645      2.00000
     22     -15.6450      2.00000
     23     -15.6208      2.00000
     24     -15.5965      2.00000
     25     -15.5667      2.00000
     26     -15.5282      2.00000
     27     -15.5131      2.00000
     28     -15.4728      2.00000
     29     -15.4683      2.00000
     30     -15.4522      2.00000
     31     -15.4330      2.00000
     32     -15.4099      2.00000
     33     -15.3453      2.00000
     34     -15.3395      2.00000
     35     -15.2988      2.00000
     36     -15.2936      2.00000
     37     -15.2759      2.00000
     38     -15.2602      2.00000
     39     -15.2322      2.00000
     40     -15.2272      2.00000
     41     -15.2106      2.00000
     42     -15.1926      2.00000
     43     -15.1458      2.00000
     44     -15.1317      2.00000
     45     -15.0950      2.00000
     46     -15.0670      2.00000
     47     -15.0214      2.00000
     48     -14.9297      2.00000
     49     -10.4780      2.00000
     50     -10.3666      2.00000
     51     -10.2478      2.00000
     52     -10.1877      2.00000
     53      -9.9626      2.00000
     54      -9.8895      2.00000
     55      -9.7201      2.00000
     56      -9.7007      2.00000
     57      -9.5938      2.00000
     58      -9.5325      2.00000
     59      -9.3960      2.00000
     60      -9.3552      2.00000
     61      -9.3089      2.00000
     62      -9.2665      2.00000
     63      -9.1712      2.00000
     64      -9.1207      2.00000
     65      -8.9227      2.00000
     66      -8.8950      2.00000
     67      -2.4620      2.00000
     68      -2.4157      2.00000
     69      -2.1250      2.00000
     70      -2.0994      2.00000
     71      -2.0233      2.00000
     72      -1.8416      2.00000
     73      -1.7981      2.00000
     74      -1.7756      2.00000
     75      -1.6727      2.00000
     76      -1.5125      2.00000
     77      -1.4220      2.00000
     78      -1.3497      2.00000
     79      -1.2904      2.00000
     80      -1.2805      2.00000
     81      -1.1717      2.00000
     82      -1.1598      2.00000
     83      -1.0427      2.00000
     84      -1.0088      2.00000
     85      -0.9709      2.00000
     86      -0.9202      2.00000
     87      -0.7904      2.00000
     88      -0.7768      2.00000
     89      -0.7244      2.00000
     90      -0.6788      2.00000
     91      -0.6188      2.00000
     92      -0.5842      2.00000
     93      -0.4942      2.00000
     94      -0.4671      2.00000
     95      -0.3518      2.00000
     96      -0.3093      2.00000
     97      -0.2880      2.00000
     98      -0.2699      2.00000
     99      -0.2151      2.00000
    100      -0.1943      2.00000
    101      -0.1444      2.00000
    102      -0.0478      2.00000
    103       0.0153      2.00000
    104       0.0632      2.00000
    105       0.0719      2.00000
    106       0.1290      2.00000
    107       0.1824      2.00000
    108       0.2351      2.00000
    109       0.2434      2.00000
    110       0.2679      2.00000
    111       0.2882      2.00000
    112       0.3448      2.00000
    113       0.4731      2.00000
    114       0.4794      2.00000
    115       0.6544      2.00000
    116       0.6673      2.00000
    117       0.7430      2.00000
    118       0.8567      2.00000
    119       1.1542      2.00000
    120       1.2012      2.00000
    121       2.4098      2.03102
    122       2.5382      1.45817
    123       2.5455      1.40368
    124       2.6088      0.88155
    125       2.6172      0.81139
    126       2.6347      0.66953
    127       2.6462      0.58034
    128       2.6545      0.51911
    129       2.6569      0.50137
    130       2.6786      0.35508
    131       2.6798      0.34755
    132       2.6819      0.33478
    133       2.6888      0.29373
    134       2.6973      0.24643
    135       2.6991      0.23633
    136       2.7069      0.19675
    137       2.7072      0.19544
    138       2.7133      0.16691
    139       2.7152      0.15804
    140       2.7230      0.12498
    141       2.7252      0.11599
    142       2.7326      0.08785
    143       2.7352      0.07872
    144       2.7398      0.06329
    145       2.7456      0.04529
    146       2.7486      0.03652
    147       2.7497      0.03355
    148       2.7521      0.02700
    149       2.7586      0.01045
    150       2.7622      0.00220
    151       2.7649     -0.00367
    152       2.7743     -0.02193

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6389      2.00000
      2     -32.6370      2.00000
      3     -32.6235      2.00000
      4     -32.6202      2.00000
      5     -32.5486      2.00000
      6     -32.5465      2.00000
      7     -32.3673      2.00000
      8     -32.3536      2.00000
      9     -32.3049      2.00000
     10     -32.2949      2.00000
     11     -32.2524      2.00000
     12     -32.2491      2.00000
     13     -16.0065      2.00000
     14     -16.0016      2.00000
     15     -15.9358      2.00000
     16     -15.9332      2.00000
     17     -15.7355      2.00000
     18     -15.7287      2.00000
     19     -15.6995      2.00000
     20     -15.6884      2.00000
     21     -15.6214      2.00000
     22     -15.6200      2.00000
     23     -15.6046      2.00000
     24     -15.6009      2.00000
     25     -15.5662      2.00000
     26     -15.5515      2.00000
     27     -15.4760      2.00000
     28     -15.4724      2.00000
     29     -15.4528      2.00000
     30     -15.4508      2.00000
     31     -15.4243      2.00000
     32     -15.4167      2.00000
     33     -15.3374      2.00000
     34     -15.3307      2.00000
     35     -15.3037      2.00000
     36     -15.2973      2.00000
     37     -15.2928      2.00000
     38     -15.2836      2.00000
     39     -15.2423      2.00000
     40     -15.2375      2.00000
     41     -15.2112      2.00000
     42     -15.2027      2.00000
     43     -15.1363      2.00000
     44     -15.1324      2.00000
     45     -15.1237      2.00000
     46     -15.1226      2.00000
     47     -15.0018      2.00000
     48     -14.9999      2.00000
     49     -10.3893      2.00000
     50     -10.3752      2.00000
     51     -10.2076      2.00000
     52     -10.2003      2.00000
     53      -9.9355      2.00000
     54      -9.9037      2.00000
     55      -9.7290      2.00000
     56      -9.7203      2.00000
     57      -9.5405      2.00000
     58      -9.4954      2.00000
     59      -9.3977      2.00000
     60      -9.3916      2.00000
     61      -9.2844      2.00000
     62      -9.2808      2.00000
     63      -9.1877      2.00000
     64      -9.1789      2.00000
     65      -8.9393      2.00000
     66      -8.9251      2.00000
     67      -2.4568      2.00000
     68      -2.4439      2.00000
     69      -2.1045      2.00000
     70      -2.1001      2.00000
     71      -1.9550      2.00000
     72      -1.9505      2.00000
     73      -1.8027      2.00000
     74      -1.7956      2.00000
     75      -1.5804      2.00000
     76      -1.5690      2.00000
     77      -1.4136      2.00000
     78      -1.4053      2.00000
     79      -1.3307      2.00000
     80      -1.3176      2.00000
     81      -1.1841      2.00000
     82      -1.1732      2.00000
     83      -1.0057      2.00000
     84      -0.9906      2.00000
     85      -0.9478      2.00000
     86      -0.9269      2.00000
     87      -0.8715      2.00000
     88      -0.8583      2.00000
     89      -0.7696      2.00000
     90      -0.7491      2.00000
     91      -0.5517      2.00000
     92      -0.5437      2.00000
     93      -0.4310      2.00000
     94      -0.4249      2.00000
     95      -0.4058      2.00000
     96      -0.3812      2.00000
     97      -0.2228      2.00000
     98      -0.2154      2.00000
     99      -0.2100      2.00000
    100      -0.1953      2.00000
    101      -0.0892      2.00000
    102      -0.0711      2.00000
    103      -0.0074      2.00000
    104       0.0045      2.00000
    105       0.0837      2.00000
    106       0.0927      2.00000
    107       0.1196      2.00000
    108       0.1248      2.00000
    109       0.3024      2.00000
    110       0.3152      2.00000
    111       0.3735      2.00000
    112       0.3828      2.00000
    113       0.4885      2.00000
    114       0.5162      2.00000
    115       0.6926      2.00000
    116       0.7062      2.00000
    117       0.8440      2.00000
    118       0.8518      2.00000
    119       1.1317      2.00000
    120       1.1477      2.00000
    121       2.4958      1.73468
    122       2.4998      1.71180
    123       2.5762      1.15664
    124       2.5767      1.15211
    125       2.6315      0.69540
    126       2.6339      0.67617
    127       2.6434      0.60190
    128       2.6448      0.59072
    129       2.6643      0.44927
    130       2.6655      0.44124
    131       2.6761      0.37066
    132       2.6765      0.36812
    133       2.6907      0.28277
    134       2.6932      0.26880
    135       2.6974      0.24551
    136       2.6979      0.24281
    137       2.7151      0.15867
    138       2.7173      0.14896
    139       2.7232      0.12402
    140       2.7244      0.11918
    141       2.7327      0.08775
    142       2.7354      0.07804
    143       2.7383      0.06830
    144       2.7390      0.06583
    145       2.7421      0.05611
    146       2.7427      0.05425
    147       2.7468      0.04178
    148       2.7491      0.03506
    149       2.7556      0.01793
    150       2.7563      0.01616
    151       2.7688     -0.01175
    152       2.7702     -0.01449


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.377 -18.250   0.059  -0.111   0.046  -0.037   0.066  -0.028
-18.250   9.383  -0.028   0.053  -0.022   0.022  -0.041   0.017
  0.059  -0.028  13.404   0.001   0.002  -6.391  -0.001  -0.001
 -0.111   0.053   0.001  13.395   0.000  -0.001  -6.372  -0.002
  0.046  -0.022   0.002   0.000  13.392  -0.001  -0.002  -6.377
 -0.037   0.022  -6.391  -0.001  -0.001  14.264   0.002   0.003
  0.066  -0.041  -0.001  -6.372  -0.002   0.002  14.246   0.002
 -0.028   0.017  -0.001  -0.002  -6.377   0.003   0.002  14.248
  0.003   0.000   0.017  -0.001   0.017  -0.007   0.000  -0.009
  0.001   0.000  -0.034   0.018  -0.001   0.014  -0.009   0.000
 -0.000   0.000  -0.011  -0.043  -0.010   0.006   0.018   0.004
 -0.000   0.000  -0.001   0.014  -0.035   0.000  -0.007   0.015
 -0.004   0.001  -0.019  -0.001   0.013   0.010   0.000  -0.006
 -0.004  -0.000  -0.032   0.002  -0.034   0.016  -0.000   0.019
 -0.002  -0.000   0.064  -0.035   0.002  -0.031   0.020  -0.000
  0.003  -0.001   0.021   0.081   0.018  -0.011  -0.039  -0.008
 -0.001   0.000   0.002  -0.026   0.067  -0.000   0.014  -0.032
  0.009  -0.002   0.037   0.001  -0.025  -0.020  -0.000   0.012
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.004   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.004   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.002  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.032   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.005   0.001   0.002   0.001   0.001
 -0.032   0.571   0.012  -0.133   0.042  -0.002   0.023  -0.008  -0.020  -0.047  -0.082   0.038  -0.046  -0.004  -0.010  -0.012
  0.003   0.012   2.022  -0.003  -0.007  -0.007   0.002   0.005   0.019  -0.077   0.012  -0.033   0.017  -0.001  -0.006   0.003
 -0.008  -0.133  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.012  -0.081  -0.001   0.000  -0.004  -0.001  -0.006
  0.004   0.042  -0.007   0.003   2.020   0.005  -0.002  -0.005   0.009  -0.031  -0.035  -0.074   0.036  -0.001  -0.003  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.019  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.023   0.002   0.005  -0.002  -0.001   0.004   0.001   0.011  -0.007   0.018   0.002  -0.000   0.002  -0.001   0.003
  0.002  -0.008   0.005  -0.002  -0.005  -0.001   0.001   0.006  -0.004   0.011   0.012   0.018  -0.009  -0.001   0.002   0.002
  0.008  -0.020   0.019  -0.031   0.009  -0.007   0.011  -0.004   0.351  -0.043   0.111   0.020   0.011   0.051  -0.008   0.019
  0.005  -0.047  -0.077   0.012  -0.031   0.019  -0.007   0.011  -0.043   0.335  -0.044   0.103   0.045  -0.008   0.049  -0.006
  0.013  -0.082   0.012  -0.081  -0.035  -0.005   0.018   0.012   0.111  -0.044   0.318   0.025   0.038   0.020  -0.006   0.044
 -0.005   0.038  -0.033  -0.001  -0.074   0.012   0.002   0.018   0.020   0.103   0.025   0.301   0.061   0.001   0.017   0.004
  0.001  -0.046   0.017   0.000   0.036  -0.004  -0.000  -0.009   0.011   0.045   0.038   0.061   0.479   0.002   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.051  -0.008   0.020   0.001   0.002   0.008  -0.001   0.003
  0.001  -0.010  -0.006  -0.001  -0.003   0.003  -0.001   0.002  -0.008   0.049  -0.006   0.017   0.010  -0.001   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.044   0.004   0.005   0.003  -0.001   0.007
 -0.000   0.006  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.017   0.004   0.043   0.011  -0.000   0.003   0.001
 -0.002  -0.007   0.005   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.000   0.002   0.001
 -0.013   0.075  -0.028   0.025  -0.076   0.016  -0.012   0.012  -0.107   0.043  -0.151  -0.109  -0.267  -0.016   0.004  -0.022
  0.033  -0.394  -0.005  -0.017  -0.006   0.019  -0.029  -0.000  -0.299   0.132  -0.138   0.028   0.067  -0.047   0.024  -0.020
 -0.006   0.199  -0.154  -0.029   0.075   0.024   0.015  -0.038   0.041  -0.331   0.038  -0.215  -0.246   0.007  -0.056   0.007
  0.001   0.098   0.028  -0.154  -0.022  -0.011   0.019  -0.000   0.154  -0.039  -0.095  -0.056  -0.045   0.023  -0.009  -0.014
  0.022  -0.208   0.079   0.058  -0.132  -0.039  -0.009   0.016  -0.044  -0.228   0.014  -0.346  -0.262  -0.005  -0.036   0.002
  0.002   0.040   0.060  -0.001   0.077  -0.027   0.004  -0.025   0.063  -0.234  -0.012  -0.189  -0.218   0.009  -0.039  -0.001
 -0.017  -0.012   0.129   0.036  -0.003  -0.030  -0.019   0.001  -0.174   0.186  -0.142   0.043   0.455  -0.030   0.032  -0.020
  0.014  -0.057   0.047  -0.029   0.088  -0.024   0.013  -0.015   0.162  -0.027   0.157   0.123   0.282   0.021  -0.003   0.024
 -0.036   0.427   0.007   0.008   0.001  -0.021   0.033   0.002   0.322  -0.163   0.164  -0.036  -0.066   0.052  -0.028   0.023
  0.007  -0.212   0.184   0.039  -0.090  -0.033  -0.018   0.043  -0.009   0.400  -0.077   0.252   0.249  -0.006   0.066  -0.010
 -0.001  -0.086  -0.030   0.172   0.028   0.011  -0.022  -0.002  -0.179   0.051   0.122   0.056   0.037  -0.027   0.010   0.019
 -0.024   0.239  -0.093  -0.063   0.149   0.044   0.010  -0.020   0.068   0.255  -0.049   0.396   0.296   0.007   0.041  -0.005
 -0.002  -0.037  -0.068   0.005  -0.090   0.029  -0.006   0.029  -0.051   0.283  -0.002   0.226   0.221  -0.009   0.046  -0.000
  0.017   0.013  -0.146  -0.042  -0.000   0.035   0.021   0.001   0.223  -0.205   0.143  -0.030  -0.550   0.036  -0.035   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0438: real time      0.0438
    FORLOC:  cpu time      0.0022: real time      0.0021
    FORNL :  cpu time      0.7790: real time      0.7791
    STRESS:  cpu time      1.0805: real time      1.0806
    FORCOR:  cpu time      0.0204: real time      0.0204
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4561.88779  4151.77592-13886.99618   -13.88048    -5.96711   279.45967
  Hartree  9467.24261  8947.93686 -6792.12215    -6.25123    -3.99370   124.57524
  E(xc)   -1030.85969 -1030.27933 -1034.55256    -0.04269    -0.01568     0.94839
  Local  -18982.05664-18049.23045 15746.13527    20.08185    10.07195  -403.89397
  n-local  2082.59022  2081.93025  2096.55867     0.13988    -0.08756    -4.63130
  augment  -542.28063  -541.68758  -537.88220     0.05700     0.01127    -0.41763
  Kinetic  3919.66173  3911.95155  3889.78222    -0.35162     0.37242     5.91889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.10396   -13.89213    -5.36629    -0.24729     0.39159     1.95929
  in kB     -12.90329   -17.74098    -6.85303    -0.31580     0.50008     2.50211
  external pressure =      -12.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.591E+02 -.125E+03 0.608E+03   0.568E+02 0.122E+03 -.603E+03   0.199E+01 0.321E+01 -.497E+01   -.226E-02 0.693E-03 -.536E-02
   -.938E+02 -.235E+03 -.589E+03   0.907E+02 0.233E+03 0.584E+03   0.307E+01 0.192E+01 0.496E+01   -.218E-02 0.356E-02 -.913E-02
   0.850E+02 -.157E+03 -.249E+01   -.831E+02 0.157E+03 -.131E+01   -.184E+01 -.506E+00 0.386E+01   0.664E-03 -.172E-02 -.821E-02
   -.611E+02 0.128E+03 0.609E+03   0.587E+02 -.125E+03 -.603E+03   0.207E+01 -.328E+01 -.522E+01   -.294E-02 -.112E-01 0.690E-02
   -.882E+02 0.231E+03 -.585E+03   0.854E+02 -.230E+03 0.580E+03   0.270E+01 -.156E+01 0.517E+01   0.815E-03 -.836E-02 0.100E-01
   0.826E+02 0.156E+03 -.676E+01   -.807E+02 -.157E+03 0.270E+01   -.171E+01 0.728E+00 0.423E+01   0.307E-02 -.125E-01 0.139E-01
   0.226E+02 -.267E+02 0.660E+03   -.214E+02 0.257E+02 -.655E+03   -.128E+01 0.477E+00 -.474E+01   -.397E-02 0.855E-02 0.881E-03
   0.256E+01 0.546E+02 -.532E+03   -.311E+01 -.522E+02 0.528E+03   0.498E+00 -.233E+01 0.388E+01   -.104E-01 -.117E-01 -.624E-02
   0.227E+02 0.796E+01 -.860E+02   -.225E+02 -.744E+01 0.830E+02   -.266E+00 -.451E+00 0.289E+01   -.618E-02 0.111E-01 0.131E-02
   0.206E+02 0.263E+02 0.661E+03   -.195E+02 -.253E+02 -.656E+03   -.127E+01 -.490E+00 -.482E+01   0.394E-02 0.814E-02 0.322E-02
   0.219E+01 -.477E+02 -.534E+03   -.286E+01 0.453E+02 0.530E+03   0.649E+00 0.229E+01 0.357E+01   0.942E-02 -.172E-01 0.742E-02
   0.229E+02 -.167E+02 -.850E+02   -.227E+02 0.160E+02 0.817E+02   -.158E+00 0.583E+00 0.331E+01   0.686E-02 0.573E-02 0.526E-02
   0.146E+02 -.528E+02 0.352E+03   -.134E+02 0.536E+02 -.351E+03   -.905E+00 -.117E+01 -.853E+00   0.205E-02 0.333E-02 0.459E-02
   0.109E+02 -.888E+02 -.334E+03   -.116E+02 0.879E+02 0.334E+03   0.761E+00 0.850E+00 0.148E+00   -.442E-02 0.227E-01 -.656E-02
   0.424E+01 -.501E+00 0.161E+02   -.444E+01 0.417E+00 -.158E+02   0.353E+00 0.565E-01 -.286E+00   0.109E-02 0.719E-02 0.752E-03
   0.108E+02 0.514E+02 0.351E+03   -.979E+01 -.521E+02 -.350E+03   -.686E+00 0.108E+01 -.739E+00   -.324E-02 -.212E-02 0.634E-02
   0.135E+02 0.827E+02 -.339E+03   -.141E+02 -.821E+02 0.339E+03   0.667E+00 -.501E+00 0.110E-02   0.283E-02 0.188E-01 -.182E-02
   0.492E+01 0.267E+01 0.187E+02   -.513E+01 -.260E+01 -.185E+02   0.279E+00 -.489E-01 -.234E+00   -.112E-02 0.856E-02 0.308E-05
   0.502E+02 0.573E+02 0.342E+03   -.512E+02 -.568E+02 -.342E+03   0.142E+01 -.100E+00 0.879E-02   0.281E-02 -.132E-01 -.186E-02
   0.111E+03 0.131E+03 -.357E+03   -.111E+03 -.131E+03 0.357E+03   -.426E+00 -.212E+00 -.433E+00   0.162E-01 -.114E-01 0.486E-02
   -.220E+02 0.561E+02 0.332E+02   0.224E+02 -.566E+02 -.336E+02   -.446E+00 0.531E+00 0.518E+00   0.102E-01 -.107E-01 0.209E-01
   0.507E+02 -.553E+02 0.343E+03   -.516E+02 0.549E+02 -.343E+03   0.141E+01 -.912E-01 0.128E+00   -.348E-02 -.310E-02 0.452E-02
   0.110E+03 -.128E+03 -.359E+03   -.110E+03 0.128E+03 0.359E+03   -.234E+00 0.381E-01 -.213E+00   -.153E-01 -.480E-02 -.563E-02
   -.244E+02 -.573E+02 0.342E+02   0.248E+02 0.578E+02 -.346E+02   -.418E+00 -.503E+00 0.378E+00   -.105E-01 -.853E-02 -.168E-01
   -.513E+02 -.712E+02 -.786E+02   0.511E+02 0.704E+02 0.786E+02   0.216E+00 0.710E+00 -.768E-01   0.137E-01 0.736E-02 -.109E-01
   -.175E+02 -.530E+02 0.309E+03   0.185E+02 0.539E+02 -.309E+03   -.170E+01 -.152E+01 -.160E+01   0.326E-02 0.523E-02 0.391E-02
   -.780E+02 -.811E+02 -.343E+03   0.774E+02 0.809E+02 0.343E+03   0.557E+00 0.274E+00 0.263E+00   0.839E-02 -.127E-01 0.241E-02
   -.558E+02 0.741E+02 -.803E+02   0.556E+02 -.733E+02 0.805E+02   0.409E+00 -.824E+00 -.394E+00   -.124E-01 -.501E-02 0.172E-01
   -.168E+02 0.523E+02 0.309E+03   0.178E+02 -.532E+02 -.309E+03   -.173E+01 0.151E+01 -.163E+01   -.338E-02 0.432E-02 -.432E-02
   -.791E+02 0.835E+02 -.343E+03   0.784E+02 -.831E+02 0.343E+03   0.688E+00 -.418E+00 0.165E+00   -.812E-02 -.188E-01 -.278E-02
 -----------------------------------------------------------------------------------------------
   -.465E+01 -.204E+00 -.730E+01   -.426E-13 -.568E-13 -.227E-12   0.466E+01 0.245E+00 0.727E+01   -.460E-02 -.377E-01 0.348E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.281972      0.676961      0.608780
      1.70942      4.15612      4.49205        -0.048095      0.043016     -0.169062
      5.56120      3.17979      2.26939         0.104910      0.096556      0.057676
      5.59290     10.85131      0.43811        -0.270365     -0.753998      0.526344
      5.42460     11.13372      4.45531        -0.167665     -0.033786      0.026859
      1.82761     12.12976      2.25586         0.180368      0.009130      0.191543
      0.94817      0.63679      0.43811        -0.067388     -0.501824      0.675340
      0.52038      0.61805      4.36634        -0.064587      0.023929     -0.125892
      6.35867      7.13801      2.30425        -0.083810      0.078518     -0.065141
      4.66562     14.69641      0.43811        -0.092413      0.515290      0.648016
      4.22501     14.68951      4.38786        -0.006202     -0.051236     -0.188705
      2.64696      8.16636      2.28520         0.060330     -0.028094      0.090328
      1.06958      7.21918      0.43811         0.231254     -0.388189     -0.087372
      0.85864      6.70124      4.17788         0.039576      0.013417     -0.065462
      6.08105      0.41357      2.38804         0.153429     -0.020132      0.009209
      4.78703      8.11402      0.43811         0.296519      0.363060     -0.019469
      4.57559      8.54690      4.22261         0.031253      0.155418     -0.192634
      2.38323     14.89855      2.36857         0.064630      0.039024      0.060194
      2.71433     10.43072      0.43811         0.427368      0.418619      0.163557
      2.94020     12.32804      5.00155         0.093522      0.000084     -0.138558
      4.67736     12.61123      2.25926        -0.002282      0.011435      0.129129
      6.43178      4.90248      0.43811         0.463993     -0.499773      0.220453
      6.64277      2.99271      4.97491         0.149221     -0.050969     -0.020380
      0.97261      2.70962      2.27766        -0.003316     -0.024616      0.011320
      3.58775      5.25208      2.58442         0.054742     -0.023868     -0.033659
      3.75909      2.19525      0.43811        -0.722588     -0.631680     -0.982223
      2.85112      1.65830      5.38812        -0.000061      0.018786     -0.074081
      7.28733     10.06630      2.60775         0.135537     -0.019284     -0.148421
      0.04164     13.13795      0.43811        -0.745180      0.611010     -0.987379
     -0.88549     13.66156      5.39567         0.069274     -0.046805     -0.120309
 -----------------------------------------------------------------------------------
    total drift:                                0.005654      0.003583     -0.002523


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.12474470 eV

  energy  without entropy=     -190.60249952  energy(sigma->0) =     -190.95066298
 
 d Force = 0.1555717E-01[-0.612E-03, 0.317E-01]  d Energy = 0.1586072E-01-0.304E-03
 d Force =-0.5438144E+02[-0.548E+02,-0.540E+02]  d Ewald  =-0.5437892E+02-0.253E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0251: real time      0.0251


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -10.10396     -0.24729      1.95929
     -0.24729    -13.89213      0.39159
      1.95929      0.39159     -5.36629
  FORCES: max atom, RMS     0.263258    0.127769
  FORCE total and by dimension    0.699820    0.192634
  Stress total and by dimension   18.220455   13.892130


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0052: real time      0.0069
    FEWALD:  cpu time      0.0005: real time      0.0004
    ORTHCH:  cpu time      0.2120: real time      0.2120
     LOOP+:  cpu time     72.6099: real time     72.8357


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0207
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.9011: real time      1.9023
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0443
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9715: real time      1.9735

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.7293705E-01  (-0.1378519E+01)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4479698 magnetization 

 Broyden mixing:
  rms(total) = 0.21863E+00    rms(broyden)= 0.21860E+00
  rms(prec ) = 0.22678E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11700.80480263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.57613258
  PAW double counting   =     19545.21473219   -19214.09416200
  entropy T*S    EENTRO =        -0.49770868
  eigenvalues    EBANDS =     -2268.62172896
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.05181098 eV

  energy without entropy =     -190.55410230  energy(sigma->0) =     -190.88590809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7674: real time      2.7688
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0434
    MIXING:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8361: real time      2.8388

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1160696E+01  (-0.3859836E+00)
 number of electron     252.0000022 magnetization 
 augmentation part      -27.5477237 magnetization 

 Broyden mixing:
  rms(total) = 0.44407E+01    rms(broyden)= 0.44405E+01
  rms(prec ) = 0.59875E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0146
  0.0146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11700.67177896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.55985447
  PAW double counting   =     19569.82217624   -19238.63470049
  entropy T*S    EENTRO =        -0.12766411
  eigenvalues    EBANDS =     -2270.33612099
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.21250733 eV

  energy without entropy =     -192.08484322  energy(sigma->0) =     -192.16995263


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0207
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      3.1026: real time      3.1047
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1727: real time      3.1752

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.8161649E+00  (-0.8354536E+00)
 number of electron     252.0000031 magnetization 
 augmentation part      -28.2193505 magnetization 

 Broyden mixing:
  rms(total) = 0.10872E+01    rms(broyden)= 0.10868E+01
  rms(prec ) = 0.14438E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0376
  0.0626  0.0126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11700.33436847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.56892630
  PAW double counting   =     19570.09757304   -19239.00515081
  entropy T*S    EENTRO =        -0.45674945
  eigenvalues    EBANDS =     -2269.44229952
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.39634241 eV

  energy without entropy =     -190.93959295  energy(sigma->0) =     -191.24409259


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1133: real time      3.1142
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1832: real time      3.1847

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.1274006E+00  (-0.2687456E+00)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.3345359 magnetization 

 Broyden mixing:
  rms(total) = 0.67052E+00    rms(broyden)= 0.67019E+00
  rms(prec ) = 0.90750E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1920
  0.5333  0.0296  0.0130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11699.96606554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.56641592
  PAW double counting   =     19570.45685902   -19239.33287463
  entropy T*S    EENTRO =        -0.40497630
  eigenvalues    EBANDS =     -2269.76402683
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.26894184 eV

  energy without entropy =     -190.86396554  energy(sigma->0) =     -191.13394974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9616: real time      2.9954
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0315: real time      3.0658

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.7557067E+00  (-0.4730200E+00)
 number of electron     252.0000023 magnetization 
 augmentation part      -27.6289216 magnetization 

 Broyden mixing:
  rms(total) = 0.24255E+01    rms(broyden)= 0.24252E+01
  rms(prec ) = 0.33225E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2067
  0.7563  0.0129  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.12137966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.58042703
  PAW double counting   =     19572.85724657   -19241.81913652
  entropy T*S    EENTRO =        -0.34188403
  eigenvalues    EBANDS =     -2268.35564847
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.02464857 eV

  energy without entropy =     -191.68276454  energy(sigma->0) =     -191.91068723


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8572: real time      2.8583
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9277: real time      2.9293

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.6250659E+00  (-0.5453941E+00)
 number of electron     252.0000032 magnetization 
 augmentation part      -28.3050562 magnetization 

 Broyden mixing:
  rms(total) = 0.10964E+01    rms(broyden)= 0.10960E+01
  rms(prec ) = 0.14498E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1821
  0.8019  0.0129  0.0334  0.0334  0.0286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11703.93785881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.60379796
  PAW double counting   =     19575.16465298   -19244.29615906
  entropy T*S    EENTRO =        -0.40333425
  eigenvalues    EBANDS =     -2265.70640798
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.39958266 eV

  energy without entropy =     -190.99624840  energy(sigma->0) =     -191.26513790


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0199
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9156: real time      2.9171
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9852: real time      2.9870

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.1766528E+00  (-0.1601356E+00)
 number of electron     252.0000027 magnetization 
 augmentation part      -28.5961935 magnetization 

 Broyden mixing:
  rms(total) = 0.64249E+00    rms(broyden)= 0.64231E+00
  rms(prec ) = 0.88490E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1630
  0.8157  0.0538  0.0129  0.0418  0.0270  0.0270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11704.18050269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.60205269
  PAW double counting   =     19575.62106179   -19244.75011756
  entropy T*S    EENTRO =        -0.43169038
  eigenvalues    EBANDS =     -2265.25946017
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22292982 eV

  energy without entropy =     -190.79123944  energy(sigma->0) =     -191.07903303


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8285: real time      2.8297
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8992: real time      2.9009

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.3087475E-01  (-0.7918186E-01)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.6709410 magnetization 

 Broyden mixing:
  rms(total) = 0.47042E+00    rms(broyden)= 0.47028E+00
  rms(prec ) = 0.64270E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1493
  0.8100  0.0942  0.0447  0.0129  0.0313  0.0295  0.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11704.12890305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.59999331
  PAW double counting   =     19575.53949490   -19244.64238514
  entropy T*S    EENTRO =        -0.42605763
  eigenvalues    EBANDS =     -2265.30992399
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.19205507 eV

  energy without entropy =     -190.76599744  energy(sigma->0) =     -191.05003586


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.7595: real time      2.7606
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8295: real time      2.8313

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.3485905E-02  (-0.4812237E-01)
 number of electron     252.0000030 magnetization 
 augmentation part      -28.5946500 magnetization 

 Broyden mixing:
  rms(total) = 0.39735E+00    rms(broyden)= 0.39724E+00
  rms(prec ) = 0.52905E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1582
  0.7778  0.2982  0.0549  0.0129  0.0368  0.0368  0.0263  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11703.72570896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.59429890
  PAW double counting   =     19575.05962774   -19244.12827055
  entropy T*S    EENTRO =        -0.46749087
  eigenvalues    EBANDS =     -2265.69675194
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18856917 eV

  energy without entropy =     -190.72107830  energy(sigma->0) =     -191.03273888


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0214
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.8254: real time      2.8273
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8965: real time      2.9000

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.1699868E-01  (-0.4368120E-01)
 number of electron     252.0000030 magnetization 
 augmentation part      -28.5559117 magnetization 

 Broyden mixing:
  rms(total) = 0.48770E+00    rms(broyden)= 0.48759E+00
  rms(prec ) = 0.66503E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1518
  0.7486  0.3859  0.0512  0.0512  0.0129  0.0361  0.0310  0.0279  0.0211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.48866816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.58009490
  PAW double counting   =     19573.71520018   -19242.69222926
  entropy T*S    EENTRO =        -0.44256582
  eigenvalues    EBANDS =     -2267.05312620
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20556784 eV

  energy without entropy =     -190.76300203  energy(sigma->0) =     -191.05804591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9142: real time      2.9161
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9855: real time      2.9879

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.4451650E-01  (-0.1899750E-01)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.5014174 magnetization 

 Broyden mixing:
  rms(total) = 0.15558E+00    rms(broyden)= 0.15544E+00
  rms(prec ) = 0.20126E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1681
  0.6869  0.3809  0.3809  0.0521  0.0521  0.0129  0.0333  0.0333  0.0274  0.0213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.44526756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.57431144
  PAW double counting   =     19573.19077272   -19242.13148086
  entropy T*S    EENTRO =        -0.49155166
  eigenvalues    EBANDS =     -2267.03356194
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16105135 eV

  energy without entropy =     -190.66949969  energy(sigma->0) =     -190.99720079


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0213
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9090: real time      2.9304
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0451: real time      0.0450
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9808: real time      3.0028

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.1925188E-01  (-0.1671130E-01)
 number of electron     252.0000030 magnetization 
 augmentation part      -28.4984544 magnetization 

 Broyden mixing:
  rms(total) = 0.34948E+00    rms(broyden)= 0.34943E+00
  rms(prec ) = 0.47775E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2153
  0.7740  0.7740  0.5445  0.0520  0.0520  0.0129  0.0442  0.0328  0.0328  0.0275
  0.0213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.34826669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.57008519
  PAW double counting   =     19573.05585718   -19241.97048532
  entropy T*S    EENTRO =        -0.47143049
  eigenvalues    EBANDS =     -2267.19178962
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18030322 eV

  energy without entropy =     -190.70887274  energy(sigma->0) =     -191.02315973


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.7890: real time      2.8267
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0450: real time      0.0455
    MIXING:  cpu time      0.0008: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8599: real time      2.8986

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.1188297E-01  (-0.1532938E-01)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4033774 magnetization 

 Broyden mixing:
  rms(total) = 0.22960E+00    rms(broyden)= 0.22952E+00
  rms(prec ) = 0.30623E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2189
  0.8824  0.8824  0.5256  0.0646  0.0531  0.0531  0.0129  0.0213  0.0276  0.0326
  0.0326  0.0390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.27068683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.56515511
  PAW double counting   =     19573.04364643   -19241.92445713
  entropy T*S    EENTRO =        -0.51570943
  eigenvalues    EBANDS =     -2267.24209493
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16842026 eV

  energy without entropy =     -190.65271083  energy(sigma->0) =     -190.99651712


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0200
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.8623: real time      2.9009
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9314: real time      2.9705

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.5952759E-02  (-0.1002541E-01)
 number of electron     252.0000030 magnetization 
 augmentation part      -28.4545767 magnetization 

 Broyden mixing:
  rms(total) = 0.16257E+00    rms(broyden)= 0.16251E+00
  rms(prec ) = 0.22339E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2372
  1.0109  1.0109  0.4547  0.2887  0.0129  0.0529  0.0529  0.0509  0.0213  0.0276
  0.0326  0.0326  0.0344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.30566317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.56406590
  PAW double counting   =     19573.06550620   -19241.93730437
  entropy T*S    EENTRO =        -0.49786732
  eigenvalues    EBANDS =     -2267.22693126
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16246750 eV

  energy without entropy =     -190.66460019  energy(sigma->0) =     -190.99651173


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0210
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.8406: real time      2.8423
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9125: real time      2.9147

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.4408918E-02  (-0.8304931E-02)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4207242 magnetization 

 Broyden mixing:
  rms(total) = 0.20225E+00    rms(broyden)= 0.20222E+00
  rms(prec ) = 0.26241E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2867
  1.3278  1.3278  0.4923  0.4923  0.0129  0.0525  0.0525  0.0576  0.0488  0.0213
  0.0276  0.0327  0.0327  0.0342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.23155656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.56241589
  PAW double counting   =     19573.03385427   -19241.89677768
  entropy T*S    EENTRO =        -0.50938914
  eigenvalues    EBANDS =     -2267.30114971
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16687642 eV

  energy without entropy =     -190.65748728  energy(sigma->0) =     -190.99708004


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0202
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9372: real time      2.9437
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0064: real time      3.0133

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.7877375E-02  (-0.4807131E-02)
 number of electron     252.0000030 magnetization 
 augmentation part      -28.4327737 magnetization 

 Broyden mixing:
  rms(total) = 0.10165E+00    rms(broyden)= 0.10161E+00
  rms(prec ) = 0.13275E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3524
  1.6056  1.6056  0.5964  0.5964  0.5071  0.0129  0.0597  0.0526  0.0526  0.0484
  0.0213  0.0276  0.0327  0.0327  0.0338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.21878926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.56051420
  PAW double counting   =     19573.10427413   -19241.95057993
  entropy T*S    EENTRO =        -0.50895853
  eigenvalues    EBANDS =     -2267.32118617
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15899904 eV

  energy without entropy =     -190.65004051  energy(sigma->0) =     -190.98934620


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0193: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7960: real time      2.8511
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8653: real time      2.9208

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1012185E-02  (-0.2378710E-02)
 number of electron     252.0000030 magnetization 
 augmentation part      -28.4077152 magnetization 

 Broyden mixing:
  rms(total) = 0.92646E-01    rms(broyden)= 0.92627E-01
  rms(prec ) = 0.12171E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3417
  1.6453  1.6453  0.6113  0.6113  0.5036  0.0759  0.0129  0.0598  0.0526  0.0526
  0.0484  0.0213  0.0276  0.0327  0.0327  0.0338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.09977129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.55616797
  PAW double counting   =     19572.83366131   -19241.64379741
  entropy T*S    EENTRO =        -0.51758703
  eigenvalues    EBANDS =     -2267.46441129
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16001123 eV

  energy without entropy =     -190.64242420  energy(sigma->0) =     -190.98748222


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9255: real time      2.9305
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9974: real time      3.0029

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.8317878E-03  (-0.1680771E-02)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4074100 magnetization 

 Broyden mixing:
  rms(total) = 0.63449E-01    rms(broyden)= 0.63427E-01
  rms(prec ) = 0.82777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3994
  2.0536  1.7293  0.7782  0.7782  0.5105  0.5105  0.0129  0.0527  0.0527  0.0602
  0.0544  0.0484  0.0213  0.0276  0.0327  0.0327  0.0338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.06927640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.55543433
  PAW double counting   =     19572.75474610   -19241.55745672
  entropy T*S    EENTRO =        -0.51606799
  eigenvalues    EBANDS =     -2267.50228529
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15917944 eV

  energy without entropy =     -190.64311145  energy(sigma->0) =     -190.98715678


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.8239: real time      2.8249
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8951: real time      2.8966

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.3528275E-03  (-0.5715292E-03)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4040478 magnetization 

 Broyden mixing:
  rms(total) = 0.47132E-01    rms(broyden)= 0.47125E-01
  rms(prec ) = 0.61717E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4663
  2.9540  1.5015  0.9251  0.9251  0.5690  0.5690  0.5201  0.0129  0.0527  0.0527
  0.0602  0.0546  0.0484  0.0213  0.0276  0.0327  0.0327  0.0338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.10370100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.55412049
  PAW double counting   =     19572.36034561   -19241.13781375
  entropy T*S    EENTRO =        -0.51767702
  eigenvalues    EBANDS =     -2267.48982746
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15882661 eV

  energy without entropy =     -190.64114960  energy(sigma->0) =     -190.98626761


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7880: real time      2.7896
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8587: real time      2.8609

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.3866438E-04  (-0.2723106E-03)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4194585 magnetization 

 Broyden mixing:
  rms(total) = 0.41979E-01    rms(broyden)= 0.41975E-01
  rms(prec ) = 0.54673E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5111
  3.4906  1.4289  1.0116  1.0116  0.6305  0.6305  0.5392  0.5392  0.0129  0.0527
  0.0527  0.0602  0.0213  0.0276  0.0327  0.0327  0.0338  0.0484  0.0546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.20956105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.55550042
  PAW double counting   =     19571.99843087   -19240.76846150
  entropy T*S    EENTRO =        -0.51426102
  eigenvalues    EBANDS =     -2267.39616218
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15878795 eV

  energy without entropy =     -190.64452693  energy(sigma->0) =     -190.98736761


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1584: real time      2.1606
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.2282: real time      2.2309

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.5162142E-04  (-0.9234623E-04)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4212145 magnetization 

 Broyden mixing:
  rms(total) = 0.39118E-01    rms(broyden)= 0.39117E-01
  rms(prec ) = 0.51006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5724
  3.9775  1.3122  1.3122  1.2703  0.7369  0.7369  0.5703  0.5703  0.5312  0.0129
  0.0527  0.0527  0.0602  0.0213  0.0276  0.0327  0.0327  0.0338  0.0484  0.0546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.26223848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.55636811
  PAW double counting   =     19571.80349678   -19240.56658787
  entropy T*S    EENTRO =        -0.51425888
  eigenvalues    EBANDS =     -2267.35124250
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15873633 eV

  energy without entropy =     -190.64447744  energy(sigma->0) =     -190.98731670


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0207
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.2257: real time      2.2263
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.2972: real time      2.2983

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.1102527E-03  (-0.7582611E-04)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4253602 magnetization 

 Broyden mixing:
  rms(total) = 0.27107E-01    rms(broyden)= 0.27105E-01
  rms(prec ) = 0.35662E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  4.3449  1.5306  1.5306  1.1752  0.8672  0.8672  0.5946  0.5946  0.5560  0.5560
  0.0129  0.0527  0.0527  0.0602  0.0213  0.0276  0.0327  0.0327  0.0338  0.0484
  0.0546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.30562574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.55770490
  PAW double counting   =     19571.67148995   -19240.43128007
  entropy T*S    EENTRO =        -0.51404672
  eigenvalues    EBANDS =     -2267.31259490
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15862607 eV

  energy without entropy =     -190.64457936  energy(sigma->0) =     -190.98727717


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.7508: real time      1.7523
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8203: real time      1.8221

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.4788383E-04  (-0.2710443E-04)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4265282 magnetization 

 Broyden mixing:
  rms(total) = 0.19941E-01    rms(broyden)= 0.19940E-01
  rms(prec ) = 0.26449E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  4.6290  1.8445  1.8445  1.0385  0.9528  0.9528  0.6338  0.6338  0.6066  0.6066
  0.5232  0.0129  0.0527  0.0527  0.0602  0.0213  0.0276  0.0327  0.0327  0.0338
  0.0484  0.0546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.32948087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.55814237
  PAW double counting   =     19571.61972462   -19240.37582438
  entropy T*S    EENTRO =        -0.51376114
  eigenvalues    EBANDS =     -2267.29310530
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15857819 eV

  energy without entropy =     -190.64481705  energy(sigma->0) =     -190.98732448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6558: real time      1.6564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7266: real time      1.7276

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.2457631E-04  (-0.1621608E-04)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4295411 magnetization 

 Broyden mixing:
  rms(total) = 0.12843E-01    rms(broyden)= 0.12843E-01
  rms(prec ) = 0.17162E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6968
  4.7253  2.0578  2.0578  1.0137  1.0137  1.0317  0.7279  0.7279  0.5891  0.5891
  0.5516  0.5123  0.0129  0.0527  0.0527  0.0602  0.0213  0.0276  0.0327  0.0327
  0.0338  0.0484  0.0546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.35668075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.55846518
  PAW double counting   =     19571.71056472   -19240.46584783
  entropy T*S    EENTRO =        -0.51297030
  eigenvalues    EBANDS =     -2267.26781115
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15855361 eV

  energy without entropy =     -190.64558331  energy(sigma->0) =     -190.98756351


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0202
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      1.6293: real time      1.6301
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6546: real time      1.6559

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.5880556E-05  (-0.7834589E-05)
 number of electron     252.0000029 magnetization 
 augmentation part      -28.4295411 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5093.99716470
  -Hartree energ DENC   =    -11702.36841309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.55847185
  PAW double counting   =     19571.84596665   -19240.60148010
  entropy T*S    EENTRO =        -0.51275153
  eigenvalues    EBANDS =     -2267.25606803
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15854773 eV

  energy without entropy =     -190.64579620  energy(sigma->0) =     -190.98763056


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8721       2 -81.8712       3 -81.8196       4 -81.8699       5 -81.8722
       6 -81.8197       7 -81.7790       8 -81.7865       9 -81.8558      10 -81.7779
      11 -81.7839      12 -81.8552      13 -88.5363      14 -88.5919      15 -89.6129
      16 -88.5360      17 -88.5554      18 -89.6155      19 -88.5227      20 -88.6473
      21 -89.5284      22 -88.5180      23 -88.6695      24 -89.5266      25 -89.1394
      26 -88.9696      27 -88.7631      28 -89.1505      29 -88.9757      30 -88.7477
 
 
 
 E-fermi :   2.5946     XC(G=0):  -6.8002     alpha+bet : -7.7536

 Fermi energy:         2.5946402142

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6450      2.00000
      2     -32.6323      2.00000
      3     -32.6256      2.00000
      4     -32.6067      2.00000
      5     -32.5392      2.00000
      6     -32.5350      2.00000
      7     -32.3721      2.00000
      8     -32.3357      2.00000
      9     -32.2973      2.00000
     10     -32.2943      2.00000
     11     -32.2671      2.00000
     12     -32.2265      2.00000
     13     -16.0524      2.00000
     14     -15.9684      2.00000
     15     -15.9577      2.00000
     16     -15.9118      2.00000
     17     -15.7784      2.00000
     18     -15.7372      2.00000
     19     -15.7314      2.00000
     20     -15.7200      2.00000
     21     -15.6712      2.00000
     22     -15.6620      2.00000
     23     -15.6390      2.00000
     24     -15.5905      2.00000
     25     -15.5629      2.00000
     26     -15.5464      2.00000
     27     -15.5145      2.00000
     28     -15.4721      2.00000
     29     -15.4589      2.00000
     30     -15.4495      2.00000
     31     -15.4200      2.00000
     32     -15.4179      2.00000
     33     -15.3239      2.00000
     34     -15.3185      2.00000
     35     -15.3071      2.00000
     36     -15.2955      2.00000
     37     -15.2640      2.00000
     38     -15.2466      2.00000
     39     -15.2306      2.00000
     40     -15.2135      2.00000
     41     -15.1988      2.00000
     42     -15.1744      2.00000
     43     -15.1706      2.00000
     44     -15.1140      2.00000
     45     -15.0675      2.00000
     46     -15.0192      2.00000
     47     -15.0129      2.00000
     48     -14.8678      2.00000
     49     -10.5681      2.00000
     50     -10.3534      2.00000
     51     -10.2811      2.00000
     52     -10.1980      2.00000
     53      -9.9765      2.00000
     54      -9.8633      2.00000
     55      -9.7009      2.00000
     56      -9.6781      2.00000
     57      -9.6703      2.00000
     58      -9.5299      2.00000
     59      -9.5114      2.00000
     60      -9.3115      2.00000
     61      -9.2867      2.00000
     62      -9.2796      2.00000
     63      -9.1278      2.00000
     64      -9.1086      2.00000
     65      -8.9020      2.00000
     66      -8.8544      2.00000
     67      -2.4795      2.00000
     68      -2.3677      2.00000
     69      -2.2173      2.00000
     70      -2.1163      2.00000
     71      -2.0436      2.00000
     72      -1.8832      2.00000
     73      -1.7710      2.00000
     74      -1.6661      2.00000
     75      -1.6361      2.00000
     76      -1.6259      2.00000
     77      -1.4648      2.00000
     78      -1.4046      2.00000
     79      -1.2992      2.00000
     80      -1.1380      2.00000
     81      -1.0906      2.00000
     82      -1.0715      2.00000
     83      -1.0428      2.00000
     84      -0.9786      2.00000
     85      -0.9561      2.00000
     86      -0.9267      2.00000
     87      -0.8263      2.00000
     88      -0.7595      2.00000
     89      -0.7246      2.00000
     90      -0.6644      2.00000
     91      -0.6100      2.00000
     92      -0.5798      2.00000
     93      -0.5516      2.00000
     94      -0.4626      2.00000
     95      -0.4438      2.00000
     96      -0.3900      2.00000
     97      -0.3189      2.00000
     98      -0.2368      2.00000
     99      -0.2214      2.00000
    100      -0.1854      2.00000
    101      -0.1330      2.00000
    102      -0.0929      2.00000
    103       0.0784      2.00000
    104       0.1015      2.00000
    105       0.1296      2.00000
    106       0.1385      2.00000
    107       0.1725      2.00000
    108       0.1824      2.00000
    109       0.1952      2.00000
    110       0.2558      2.00000
    111       0.3198      2.00000
    112       0.3482      2.00000
    113       0.4522      2.00000
    114       0.4590      2.00000
    115       0.5385      2.00000
    116       0.6019      2.00000
    117       0.7368      2.00000
    118       0.7943      2.00000
    119       1.1838      2.00000
    120       1.2570      2.00000
    121       2.3136      2.06317
    122       2.5481      1.38206
    123       2.5530      1.34435
    124       2.6076      0.89056
    125       2.6096      0.87375
    126       2.6363      0.65581
    127       2.6518      0.53712
    128       2.6522      0.53419
    129       2.6535      0.52508
    130       2.6615      0.46772
    131       2.6840      0.32082
    132       2.6864      0.30655
    133       2.6880      0.29731
    134       2.6964      0.25035
    135       2.6983      0.24021
    136       2.7049      0.20620
    137       2.7062      0.19979
    138       2.7110      0.17663
    139       2.7170      0.14944
    140       2.7197      0.13804
    141       2.7312      0.09249
    142       2.7318      0.09038
    143       2.7376      0.07027
    144       2.7385      0.06705
    145       2.7457      0.04445
    146       2.7482      0.03738
    147       2.7575      0.01283
    148       2.7578      0.01201
    149       2.7665     -0.00738
    150       2.7690     -0.01248
    151       2.7720     -0.01813
    152       2.7752     -0.02369

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6416      2.00000
      2     -32.6328      2.00000
      3     -32.6246      2.00000
      4     -32.6109      2.00000
      5     -32.5393      2.00000
      6     -32.5350      2.00000
      7     -32.3677      2.00000
      8     -32.3403      2.00000
      9     -32.2973      2.00000
     10     -32.2943      2.00000
     11     -32.2614      2.00000
     12     -32.2326      2.00000
     13     -16.0394      2.00000
     14     -15.9837      2.00000
     15     -15.9468      2.00000
     16     -15.9235      2.00000
     17     -15.7627      2.00000
     18     -15.7239      2.00000
     19     -15.7209      2.00000
     20     -15.6984      2.00000
     21     -15.6760      2.00000
     22     -15.6160      2.00000
     23     -15.6024      2.00000
     24     -15.5987      2.00000
     25     -15.5612      2.00000
     26     -15.5428      2.00000
     27     -15.5241      2.00000
     28     -15.4700      2.00000
     29     -15.4613      2.00000
     30     -15.4532      2.00000
     31     -15.4202      2.00000
     32     -15.3940      2.00000
     33     -15.3452      2.00000
     34     -15.3195      2.00000
     35     -15.3046      2.00000
     36     -15.2960      2.00000
     37     -15.2716      2.00000
     38     -15.2608      2.00000
     39     -15.2358      2.00000
     40     -15.2208      2.00000
     41     -15.2110      2.00000
     42     -15.1805      2.00000
     43     -15.1522      2.00000
     44     -15.1231      2.00000
     45     -15.0894      2.00000
     46     -15.0527      2.00000
     47     -15.0142      2.00000
     48     -14.9258      2.00000
     49     -10.4972      2.00000
     50     -10.3504      2.00000
     51     -10.2550      2.00000
     52     -10.1975      2.00000
     53      -9.9579      2.00000
     54      -9.8784      2.00000
     55      -9.7114      2.00000
     56      -9.6865      2.00000
     57      -9.6357      2.00000
     58      -9.5048      2.00000
     59      -9.4670      2.00000
     60      -9.3445      2.00000
     61      -9.3015      2.00000
     62      -9.2785      2.00000
     63      -9.1565      2.00000
     64      -9.1398      2.00000
     65      -8.9181      2.00000
     66      -8.8868      2.00000
     67      -2.4633      2.00000
     68      -2.4405      2.00000
     69      -2.1472      2.00000
     70      -2.1062      2.00000
     71      -2.0493      2.00000
     72      -1.8563      2.00000
     73      -1.8157      2.00000
     74      -1.7179      2.00000
     75      -1.6740      2.00000
     76      -1.5918      2.00000
     77      -1.4665      2.00000
     78      -1.3856      2.00000
     79      -1.2735      2.00000
     80      -1.2151      2.00000
     81      -1.1671      2.00000
     82      -1.1156      2.00000
     83      -1.0760      2.00000
     84      -1.0502      2.00000
     85      -0.9228      2.00000
     86      -0.8856      2.00000
     87      -0.7801      2.00000
     88      -0.7714      2.00000
     89      -0.7234      2.00000
     90      -0.7070      2.00000
     91      -0.6659      2.00000
     92      -0.6067      2.00000
     93      -0.5154      2.00000
     94      -0.4955      2.00000
     95      -0.3776      2.00000
     96      -0.3612      2.00000
     97      -0.2794      2.00000
     98      -0.2298      2.00000
     99      -0.2057      2.00000
    100      -0.1581      2.00000
    101      -0.0950      2.00000
    102      -0.0667      2.00000
    103      -0.0413      2.00000
    104       0.0198      2.00000
    105       0.1001      2.00000
    106       0.1083      2.00000
    107       0.1124      2.00000
    108       0.1743      2.00000
    109       0.2312      2.00000
    110       0.2806      2.00000
    111       0.3078      2.00000
    112       0.3927      2.00000
    113       0.4761      2.00000
    114       0.5405      2.00000
    115       0.6535      2.00000
    116       0.6618      2.00000
    117       0.7382      2.00000
    118       0.8519      2.00000
    119       1.1421      2.00000
    120       1.2175      2.00000
    121       2.4028      2.04072
    122       2.5348      1.48192
    123       2.5433      1.41927
    124       2.6110      0.86192
    125       2.6160      0.82042
    126       2.6351      0.66563
    127       2.6461      0.58010
    128       2.6500      0.55052
    129       2.6525      0.53224
    130       2.6701      0.40920
    131       2.6791      0.35120
    132       2.6846      0.31724
    133       2.6946      0.26009
    134       2.6958      0.25361
    135       2.7014      0.22407
    136       2.7065      0.19815
    137       2.7078      0.19173
    138       2.7138      0.16356
    139       2.7154      0.15665
    140       2.7180      0.14519
    141       2.7274      0.10672
    142       2.7293      0.09944
    143       2.7378      0.06954
    144       2.7413      0.05799
    145       2.7422      0.05530
    146       2.7452      0.04613
    147       2.7544      0.02057
    148       2.7570      0.01401
    149       2.7592      0.00874
    150       2.7601      0.00669
    151       2.7689     -0.01230
    152       2.7762     -0.02546

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6366      2.00000
      2     -32.6343      2.00000
      3     -32.6204      2.00000
      4     -32.6183      2.00000
      5     -32.5392      2.00000
      6     -32.5350      2.00000
      7     -32.3608      2.00000
      8     -32.3472      2.00000
      9     -32.2973      2.00000
     10     -32.2943      2.00000
     11     -32.2477      2.00000
     12     -32.2464      2.00000
     13     -16.0127      2.00000
     14     -16.0108      2.00000
     15     -15.9358      2.00000
     16     -15.9352      2.00000
     17     -15.7343      2.00000
     18     -15.7325      2.00000
     19     -15.7033      2.00000
     20     -15.6959      2.00000
     21     -15.6167      2.00000
     22     -15.6138      2.00000
     23     -15.6022      2.00000
     24     -15.6002      2.00000
     25     -15.5467      2.00000
     26     -15.5370      2.00000
     27     -15.4710      2.00000
     28     -15.4680      2.00000
     29     -15.4656      2.00000
     30     -15.4589      2.00000
     31     -15.4130      2.00000
     32     -15.4089      2.00000
     33     -15.3437      2.00000
     34     -15.3401      2.00000
     35     -15.2964      2.00000
     36     -15.2942      2.00000
     37     -15.2889      2.00000
     38     -15.2843      2.00000
     39     -15.2322      2.00000
     40     -15.2295      2.00000
     41     -15.1991      2.00000
     42     -15.1982      2.00000
     43     -15.1373      2.00000
     44     -15.1356      2.00000
     45     -15.1133      2.00000
     46     -15.1111      2.00000
     47     -14.9957      2.00000
     48     -14.9949      2.00000
     49     -10.3889      2.00000
     50     -10.3802      2.00000
     51     -10.2153      2.00000
     52     -10.2129      2.00000
     53      -9.9155      2.00000
     54      -9.9065      2.00000
     55      -9.7175      2.00000
     56      -9.7163      2.00000
     57      -9.5474      2.00000
     58      -9.5206      2.00000
     59      -9.4172      2.00000
     60      -9.4073      2.00000
     61      -9.2549      2.00000
     62      -9.2417      2.00000
     63      -9.2274      2.00000
     64      -9.2184      2.00000
     65      -8.9278      2.00000
     66      -8.9175      2.00000
     67      -2.4698      2.00000
     68      -2.4593      2.00000
     69      -2.0913      2.00000
     70      -2.0892      2.00000
     71      -1.9863      2.00000
     72      -1.9830      2.00000
     73      -1.8245      2.00000
     74      -1.8222      2.00000
     75      -1.5491      2.00000
     76      -1.5416      2.00000
     77      -1.4788      2.00000
     78      -1.4763      2.00000
     79      -1.3076      2.00000
     80      -1.3019      2.00000
     81      -1.1468      2.00000
     82      -1.1346      2.00000
     83      -1.0818      2.00000
     84      -1.0717      2.00000
     85      -0.9313      2.00000
     86      -0.9163      2.00000
     87      -0.8517      2.00000
     88      -0.8455      2.00000
     89      -0.6634      2.00000
     90      -0.6604      2.00000
     91      -0.6220      2.00000
     92      -0.6121      2.00000
     93      -0.4951      2.00000
     94      -0.4878      2.00000
     95      -0.3704      2.00000
     96      -0.3567      2.00000
     97      -0.2814      2.00000
     98      -0.2709      2.00000
     99      -0.1644      2.00000
    100      -0.1512      2.00000
    101      -0.0682      2.00000
    102      -0.0662      2.00000
    103      -0.0184      2.00000
    104      -0.0149      2.00000
    105       0.0550      2.00000
    106       0.0636      2.00000
    107       0.1531      2.00000
    108       0.1555      2.00000
    109       0.2100      2.00000
    110       0.2233      2.00000
    111       0.3746      2.00000
    112       0.3891      2.00000
    113       0.5709      2.00000
    114       0.5755      2.00000
    115       0.6885      2.00000
    116       0.6943      2.00000
    117       0.8395      2.00000
    118       0.8419      2.00000
    119       1.1393      2.00000
    120       1.1502      2.00000
    121       2.4901      1.76467
    122       2.4939      1.74422
    123       2.5774      1.14517
    124       2.5782      1.13832
    125       2.6290      0.71418
    126       2.6294      0.71093
    127       2.6473      0.57090
    128       2.6478      0.56711
    129       2.6653      0.44118
    130       2.6661      0.43571
    131       2.6738      0.38459
    132       2.6750      0.37708
    133       2.6903      0.28430
    134       2.6915      0.27742
    135       2.6989      0.23670
    136       2.6992      0.23552
    137       2.7112      0.17576
    138       2.7125      0.16948
    139       2.7275      0.10662
    140       2.7284      0.10297
    141       2.7306      0.09489
    142       2.7313      0.09225
    143       2.7370      0.07218
    144       2.7377      0.06987
    145       2.7431      0.05234
    146       2.7442      0.04914
    147       2.7475      0.03918
    148       2.7483      0.03705
    149       2.7553      0.01814
    150       2.7568      0.01439
    151       2.7695     -0.01348
    152       2.7713     -0.01678

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6449      2.00000
      2     -32.6323      2.00000
      3     -32.6256      2.00000
      4     -32.6068      2.00000
      5     -32.5392      2.00000
      6     -32.5350      2.00000
      7     -32.3721      2.00000
      8     -32.3357      2.00000
      9     -32.2973      2.00000
     10     -32.2942      2.00000
     11     -32.2672      2.00000
     12     -32.2265      2.00000
     13     -16.0526      2.00000
     14     -15.9682      2.00000
     15     -15.9570      2.00000
     16     -15.9111      2.00000
     17     -15.7582      2.00000
     18     -15.7512      2.00000
     19     -15.7279      2.00000
     20     -15.7185      2.00000
     21     -15.6968      2.00000
     22     -15.6569      2.00000
     23     -15.6521      2.00000
     24     -15.5994      2.00000
     25     -15.5317      2.00000
     26     -15.5268      2.00000
     27     -15.5021      2.00000
     28     -15.4762      2.00000
     29     -15.4639      2.00000
     30     -15.4562      2.00000
     31     -15.4487      2.00000
     32     -15.4240      2.00000
     33     -15.3440      2.00000
     34     -15.3011      2.00000
     35     -15.2948      2.00000
     36     -15.2929      2.00000
     37     -15.2649      2.00000
     38     -15.2476      2.00000
     39     -15.2216      2.00000
     40     -15.2132      2.00000
     41     -15.1984      2.00000
     42     -15.1770      2.00000
     43     -15.1547      2.00000
     44     -15.1209      2.00000
     45     -15.0514      2.00000
     46     -15.0351      2.00000
     47     -15.0219      2.00000
     48     -14.8679      2.00000
     49     -10.5409      2.00000
     50     -10.3866      2.00000
     51     -10.2861      2.00000
     52     -10.1964      2.00000
     53      -9.9774      2.00000
     54      -9.8602      2.00000
     55      -9.7337      2.00000
     56      -9.6838      2.00000
     57      -9.6113      2.00000
     58      -9.5752      2.00000
     59      -9.4450      2.00000
     60      -9.3188      2.00000
     61      -9.3100      2.00000
     62      -9.2810      2.00000
     63      -9.1457      2.00000
     64      -9.0917      2.00000
     65      -8.8971      2.00000
     66      -8.8606      2.00000
     67      -2.4822      2.00000
     68      -2.3654      2.00000
     69      -2.2128      2.00000
     70      -2.1150      2.00000
     71      -2.0235      2.00000
     72      -1.8885      2.00000
     73      -1.7754      2.00000
     74      -1.7388      2.00000
     75      -1.6459      2.00000
     76      -1.4999      2.00000
     77      -1.4172      2.00000
     78      -1.3576      2.00000
     79      -1.3129      2.00000
     80      -1.2996      2.00000
     81      -1.1173      2.00000
     82      -1.0686      2.00000
     83      -1.0534      2.00000
     84      -1.0358      2.00000
     85      -1.0074      2.00000
     86      -0.9043      2.00000
     87      -0.8169      2.00000
     88      -0.7296      2.00000
     89      -0.7120      2.00000
     90      -0.6428      2.00000
     91      -0.6251      2.00000
     92      -0.5694      2.00000
     93      -0.5253      2.00000
     94      -0.5034      2.00000
     95      -0.3580      2.00000
     96      -0.3382      2.00000
     97      -0.3211      2.00000
     98      -0.2814      2.00000
     99      -0.2097      2.00000
    100      -0.1723      2.00000
    101      -0.0964      2.00000
    102      -0.0057      2.00000
    103       0.0228      2.00000
    104       0.0531      2.00000
    105       0.1138      2.00000
    106       0.1304      2.00000
    107       0.1834      2.00000
    108       0.1943      2.00000
    109       0.2138      2.00000
    110       0.2495      2.00000
    111       0.2722      2.00000
    112       0.3056      2.00000
    113       0.4405      2.00000
    114       0.4895      2.00000
    115       0.5414      2.00000
    116       0.6267      2.00000
    117       0.7397      2.00000
    118       0.7828      2.00000
    119       1.2006      2.00000
    120       1.2268      2.00000
    121       2.3146      2.06354
    122       2.5482      1.38170
    123       2.5499      1.36828
    124       2.6082      0.88570
    125       2.6130      0.84517
    126       2.6409      0.61997
    127       2.6504      0.54820
    128       2.6520      0.53630
    129       2.6577      0.49451
    130       2.6733      0.38777
    131       2.6767      0.36613
    132       2.6852      0.31393
    133       2.6872      0.30189
    134       2.6916      0.27650
    135       2.7000      0.23113
    136       2.7047      0.20731
    137       2.7080      0.19080
    138       2.7098      0.18227
    139       2.7208      0.13337
    140       2.7228      0.12513
    141       2.7276      0.10603
    142       2.7313      0.09227
    143       2.7401      0.06182
    144       2.7418      0.05657
    145       2.7445      0.04815
    146       2.7512      0.02907
    147       2.7574      0.01295
    148       2.7588      0.00961
    149       2.7636     -0.00124
    150       2.7678     -0.00997
    151       2.7690     -0.01245
    152       2.7752     -0.02374

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6415      2.00000
      2     -32.6329      2.00000
      3     -32.6245      2.00000
      4     -32.6108      2.00000
      5     -32.5392      2.00000
      6     -32.5350      2.00000
      7     -32.3677      2.00000
      8     -32.3403      2.00000
      9     -32.2973      2.00000
     10     -32.2943      2.00000
     11     -32.2614      2.00000
     12     -32.2325      2.00000
     13     -16.0394      2.00000
     14     -15.9837      2.00000
     15     -15.9458      2.00000
     16     -15.9233      2.00000
     17     -15.7475      2.00000
     18     -15.7428      2.00000
     19     -15.7179      2.00000
     20     -15.6887      2.00000
     21     -15.6675      2.00000
     22     -15.6434      2.00000
     23     -15.6220      2.00000
     24     -15.5929      2.00000
     25     -15.5648      2.00000
     26     -15.5259      2.00000
     27     -15.5108      2.00000
     28     -15.4667      2.00000
     29     -15.4609      2.00000
     30     -15.4481      2.00000
     31     -15.4320      2.00000
     32     -15.4073      2.00000
     33     -15.3385      2.00000
     34     -15.3340      2.00000
     35     -15.2937      2.00000
     36     -15.2905      2.00000
     37     -15.2721      2.00000
     38     -15.2569      2.00000
     39     -15.2274      2.00000
     40     -15.2224      2.00000
     41     -15.2070      2.00000
     42     -15.1871      2.00000
     43     -15.1384      2.00000
     44     -15.1288      2.00000
     45     -15.0894      2.00000
     46     -15.0623      2.00000
     47     -15.0168      2.00000
     48     -14.9257      2.00000
     49     -10.4792      2.00000
     50     -10.3678      2.00000
     51     -10.2588      2.00000
     52     -10.1966      2.00000
     53      -9.9592      2.00000
     54      -9.8873      2.00000
     55      -9.7148      2.00000
     56      -9.6963      2.00000
     57      -9.5959      2.00000
     58      -9.5443      2.00000
     59      -9.3969      2.00000
     60      -9.3587      2.00000
     61      -9.3264      2.00000
     62      -9.2858      2.00000
     63      -9.1694      2.00000
     64      -9.1221      2.00000
     65      -8.9160      2.00000
     66      -8.8918      2.00000
     67      -2.4719      2.00000
     68      -2.4324      2.00000
     69      -2.1351      2.00000
     70      -2.1092      2.00000
     71      -2.0402      2.00000
     72      -1.8600      2.00000
     73      -1.8114      2.00000
     74      -1.7833      2.00000
     75      -1.6770      2.00000
     76      -1.5146      2.00000
     77      -1.4307      2.00000
     78      -1.3519      2.00000
     79      -1.2936      2.00000
     80      -1.2854      2.00000
     81      -1.1721      2.00000
     82      -1.1655      2.00000
     83      -1.0406      2.00000
     84      -1.0087      2.00000
     85      -0.9799      2.00000
     86      -0.9308      2.00000
     87      -0.7903      2.00000
     88      -0.7807      2.00000
     89      -0.7272      2.00000
     90      -0.6819      2.00000
     91      -0.6230      2.00000
     92      -0.5933      2.00000
     93      -0.5014      2.00000
     94      -0.4791      2.00000
     95      -0.3596      2.00000
     96      -0.3228      2.00000
     97      -0.2991      2.00000
     98      -0.2786      2.00000
     99      -0.2098      2.00000
    100      -0.1867      2.00000
    101      -0.1460      2.00000
    102      -0.0553      2.00000
    103       0.0114      2.00000
    104       0.0606      2.00000
    105       0.0644      2.00000
    106       0.1245      2.00000
    107       0.1756      2.00000
    108       0.2285      2.00000
    109       0.2404      2.00000
    110       0.2648      2.00000
    111       0.2897      2.00000
    112       0.3396      2.00000
    113       0.4673      2.00000
    114       0.4739      2.00000
    115       0.6526      2.00000
    116       0.6662      2.00000
    117       0.7400      2.00000
    118       0.8554      2.00000
    119       1.1676      2.00000
    120       1.2142      2.00000
    121       2.4041      2.03899
    122       2.5362      1.47208
    123       2.5431      1.42071
    124       2.6083      0.88504
    125       2.6166      0.81563
    126       2.6330      0.68214
    127       2.6463      0.57849
    128       2.6551      0.51368
    129       2.6561      0.50636
    130       2.6785      0.35482
    131       2.6791      0.35102
    132       2.6820      0.33287
    133       2.6896      0.28811
    134       2.6976      0.24371
    135       2.6989      0.23686
    136       2.7078      0.19201
    137       2.7080      0.19080
    138       2.7146      0.16030
    139       2.7161      0.15358
    140       2.7238      0.12103
    141       2.7254      0.11462
    142       2.7331      0.08564
    143       2.7359      0.07589
    144       2.7404      0.06102
    145       2.7462      0.04315
    146       2.7491      0.03473
    147       2.7501      0.03185
    148       2.7524      0.02575
    149       2.7596      0.00779
    150       2.7628      0.00055
    151       2.7656     -0.00562
    152       2.7755     -0.02425

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6366      2.00000
      2     -32.6343      2.00000
      3     -32.6204      2.00000
      4     -32.6182      2.00000
      5     -32.5392      2.00000
      6     -32.5349      2.00000
      7     -32.3608      2.00000
      8     -32.3472      2.00000
      9     -32.2973      2.00000
     10     -32.2943      2.00000
     11     -32.2477      2.00000
     12     -32.2464      2.00000
     13     -16.0126      2.00000
     14     -16.0107      2.00000
     15     -15.9356      2.00000
     16     -15.9348      2.00000
     17     -15.7336      2.00000
     18     -15.7298      2.00000
     19     -15.6998      2.00000
     20     -15.6922      2.00000
     21     -15.6217      2.00000
     22     -15.6194      2.00000
     23     -15.5989      2.00000
     24     -15.5983      2.00000
     25     -15.5650      2.00000
     26     -15.5544      2.00000
     27     -15.4703      2.00000
     28     -15.4650      2.00000
     29     -15.4482      2.00000
     30     -15.4474      2.00000
     31     -15.4221      2.00000
     32     -15.4151      2.00000
     33     -15.3313      2.00000
     34     -15.3277      2.00000
     35     -15.2981      2.00000
     36     -15.2939      2.00000
     37     -15.2867      2.00000
     38     -15.2800      2.00000
     39     -15.2373      2.00000
     40     -15.2362      2.00000
     41     -15.2020      2.00000
     42     -15.2008      2.00000
     43     -15.1319      2.00000
     44     -15.1304      2.00000
     45     -15.1185      2.00000
     46     -15.1155      2.00000
     47     -14.9965      2.00000
     48     -14.9956      2.00000
     49     -10.3877      2.00000
     50     -10.3789      2.00000
     51     -10.2157      2.00000
     52     -10.2133      2.00000
     53      -9.9191      2.00000
     54      -9.9101      2.00000
     55      -9.7187      2.00000
     56      -9.7173      2.00000
     57      -9.5424      2.00000
     58      -9.5174      2.00000
     59      -9.4019      2.00000
     60      -9.3934      2.00000
     61      -9.2965      2.00000
     62      -9.2906      2.00000
     63      -9.1920      2.00000
     64      -9.1875      2.00000
     65      -8.9308      2.00000
     66      -8.9203      2.00000
     67      -2.4706      2.00000
     68      -2.4601      2.00000
     69      -2.1102      2.00000
     70      -2.1088      2.00000
     71      -1.9683      2.00000
     72      -1.9646      2.00000
     73      -1.8140      2.00000
     74      -1.8117      2.00000
     75      -1.5819      2.00000
     76      -1.5751      2.00000
     77      -1.4181      2.00000
     78      -1.4105      2.00000
     79      -1.3284      2.00000
     80      -1.3238      2.00000
     81      -1.1875      2.00000
     82      -1.1796      2.00000
     83      -1.0071      2.00000
     84      -0.9969      2.00000
     85      -0.9414      2.00000
     86      -0.9264      2.00000
     87      -0.8803      2.00000
     88      -0.8695      2.00000
     89      -0.7682      2.00000
     90      -0.7563      2.00000
     91      -0.5497      2.00000
     92      -0.5459      2.00000
     93      -0.4408      2.00000
     94      -0.4315      2.00000
     95      -0.4213      2.00000
     96      -0.4065      2.00000
     97      -0.2259      2.00000
     98      -0.2176      2.00000
     99      -0.2151      2.00000
    100      -0.2062      2.00000
    101      -0.0895      2.00000
    102      -0.0805      2.00000
    103      -0.0081      2.00000
    104      -0.0032      2.00000
    105       0.0819      2.00000
    106       0.0869      2.00000
    107       0.1110      2.00000
    108       0.1143      2.00000
    109       0.3056      2.00000
    110       0.3122      2.00000
    111       0.3778      2.00000
    112       0.3812      2.00000
    113       0.4917      2.00000
    114       0.5071      2.00000
    115       0.6895      2.00000
    116       0.6962      2.00000
    117       0.8477      2.00000
    118       0.8515      2.00000
    119       1.1488      2.00000
    120       1.1589      2.00000
    121       2.4927      1.75095
    122       2.4971      1.72681
    123       2.5751      1.16425
    124       2.5756      1.16003
    125       2.6317      0.69231
    126       2.6332      0.68058
    127       2.6436      0.59886
    128       2.6445      0.59189
    129       2.6647      0.44582
    130       2.6651      0.44309
    131       2.6754      0.37468
    132       2.6762      0.36921
    133       2.6912      0.27922
    134       2.6929      0.26933
    135       2.6979      0.24224
    136       2.6983      0.23993
    137       2.7159      0.15423
    138       2.7174      0.14775
    139       2.7247      0.11726
    140       2.7256      0.11391
    141       2.7339      0.08284
    142       2.7355      0.07717
    143       2.7390      0.06539
    144       2.7393      0.06458
    145       2.7429      0.05308
    146       2.7432      0.05215
    147       2.7473      0.03981
    148       2.7489      0.03544
    149       2.7560      0.01644
    150       2.7563      0.01581
    151       2.7701     -0.01448
    152       2.7708     -0.01588


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.377 -18.250   0.058  -0.112   0.047  -0.036   0.067  -0.028
-18.250   9.383  -0.028   0.054  -0.022   0.022  -0.042   0.017
  0.058  -0.028  13.404   0.000   0.002  -6.391  -0.000  -0.001
 -0.112   0.054   0.000  13.395   0.000  -0.000  -6.372  -0.002
  0.047  -0.022   0.002   0.000  13.392  -0.001  -0.002  -6.377
 -0.036   0.022  -6.391  -0.000  -0.001  14.264   0.002   0.003
  0.067  -0.042  -0.000  -6.372  -0.002   0.002  14.247   0.002
 -0.028   0.017  -0.001  -0.002  -6.377   0.003   0.002  14.248
  0.002   0.000   0.017  -0.001   0.017  -0.008   0.000  -0.009
  0.001   0.000  -0.034   0.018  -0.001   0.015  -0.009   0.000
 -0.000   0.000  -0.011  -0.043  -0.010   0.006   0.018   0.004
 -0.000   0.000  -0.001   0.014  -0.036   0.000  -0.007   0.015
 -0.004   0.001  -0.019  -0.001   0.014   0.010   0.000  -0.006
 -0.004  -0.000  -0.032   0.002  -0.034   0.016  -0.000   0.019
 -0.002  -0.000   0.065  -0.035   0.002  -0.032   0.020  -0.000
  0.003  -0.001   0.020   0.082   0.018  -0.011  -0.039  -0.008
 -0.001   0.000   0.002  -0.027   0.067  -0.000   0.014  -0.032
  0.009  -0.002   0.037   0.001  -0.026  -0.020  -0.000   0.013
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.009  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.004   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.009  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.032   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.005   0.001   0.002   0.001   0.001
 -0.032   0.570   0.012  -0.132   0.042  -0.002   0.023  -0.008  -0.021  -0.047  -0.084   0.037  -0.046  -0.004  -0.010  -0.012
  0.003   0.012   2.022  -0.003  -0.007  -0.007   0.002   0.005   0.019  -0.076   0.012  -0.032   0.017  -0.001  -0.006   0.003
 -0.008  -0.132  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.012  -0.081  -0.000   0.000  -0.004  -0.001  -0.006
  0.004   0.042  -0.007   0.003   2.020   0.005  -0.002  -0.005   0.009  -0.030  -0.035  -0.074   0.036  -0.001  -0.003  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.019  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.023   0.002   0.005  -0.002  -0.001   0.004   0.001   0.011  -0.007   0.018   0.002  -0.000   0.002  -0.001   0.003
  0.002  -0.008   0.005  -0.002  -0.005  -0.001   0.001   0.006  -0.004   0.011   0.012   0.018  -0.009  -0.001   0.002   0.002
  0.008  -0.021   0.019  -0.031   0.009  -0.007   0.011  -0.004   0.352  -0.043   0.110   0.019   0.011   0.051  -0.008   0.019
  0.005  -0.047  -0.076   0.012  -0.030   0.019  -0.007   0.011  -0.043   0.334  -0.045   0.101   0.045  -0.008   0.049  -0.006
  0.013  -0.084   0.012  -0.081  -0.035  -0.005   0.018   0.012   0.110  -0.045   0.320   0.024   0.038   0.019  -0.006   0.044
 -0.005   0.037  -0.032  -0.000  -0.074   0.012   0.002   0.018   0.019   0.101   0.024   0.299   0.061   0.001   0.017   0.004
  0.001  -0.046   0.017   0.000   0.036  -0.004  -0.000  -0.009   0.011   0.045   0.038   0.061   0.480   0.003   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.051  -0.008   0.019   0.001   0.003   0.008  -0.001   0.003
  0.001  -0.010  -0.006  -0.001  -0.003   0.003  -0.001   0.002  -0.008   0.049  -0.006   0.017   0.010  -0.001   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.044   0.004   0.005   0.003  -0.001   0.007
 -0.000   0.005  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.016   0.004   0.043   0.011  -0.000   0.003   0.001
 -0.002  -0.007   0.005   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.000   0.002   0.001
 -0.013   0.075  -0.028   0.026  -0.076   0.016  -0.012   0.012  -0.107   0.044  -0.152  -0.108  -0.267  -0.016   0.004  -0.022
  0.032  -0.393  -0.005  -0.017  -0.006   0.019  -0.029  -0.000  -0.298   0.133  -0.136   0.029   0.067  -0.047   0.024  -0.020
 -0.006   0.200  -0.156  -0.030   0.075   0.024   0.015  -0.038   0.041  -0.327   0.040  -0.211  -0.246   0.008  -0.056   0.007
  0.001   0.099   0.029  -0.156  -0.022  -0.011   0.019  -0.000   0.154  -0.039  -0.093  -0.055  -0.044   0.023  -0.009  -0.014
  0.022  -0.207   0.079   0.058  -0.133  -0.039  -0.009   0.016  -0.044  -0.225   0.017  -0.342  -0.260  -0.005  -0.036   0.002
  0.002   0.040   0.060  -0.001   0.077  -0.027   0.004  -0.025   0.062  -0.234  -0.011  -0.188  -0.219   0.009  -0.039  -0.001
 -0.017  -0.013   0.129   0.037  -0.003  -0.030  -0.019   0.001  -0.176   0.185  -0.142   0.042   0.455  -0.030   0.032  -0.020
  0.014  -0.058   0.047  -0.029   0.088  -0.024   0.013  -0.015   0.162  -0.027   0.157   0.123   0.282   0.021  -0.003   0.024
 -0.036   0.426   0.008   0.009   0.001  -0.021   0.033   0.002   0.321  -0.163   0.162  -0.037  -0.066   0.052  -0.028   0.023
  0.007  -0.214   0.186   0.039  -0.090  -0.033  -0.019   0.043  -0.009   0.395  -0.079   0.248   0.249  -0.006   0.065  -0.011
 -0.001  -0.087  -0.030   0.173   0.028   0.011  -0.022  -0.002  -0.180   0.050   0.122   0.055   0.037  -0.027   0.010   0.018
 -0.024   0.237  -0.093  -0.062   0.150   0.043   0.010  -0.020   0.068   0.250  -0.053   0.391   0.295   0.007   0.040  -0.005
 -0.002  -0.037  -0.068   0.005  -0.090   0.030  -0.006   0.029  -0.051   0.283  -0.003   0.225   0.222  -0.009   0.046  -0.000
  0.017   0.013  -0.147  -0.042  -0.000   0.035   0.021   0.001   0.224  -0.204   0.141  -0.029  -0.551   0.036  -0.035   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0435: real time      0.0436
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7589: real time      0.7590
    STRESS:  cpu time      1.0808: real time      1.0809
    FORCOR:  cpu time      0.0204: real time      0.0204
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4648.70917  4225.36053-13968.11206    -6.95186    -2.59035   287.00712
  Hartree  9546.11630  9019.19487 -6863.12841    -2.74120    -2.33171   127.93446
  E(xc)   -1030.99555 -1030.44261 -1034.70902    -0.02329    -0.00249     0.96829
  Local  -19148.05626-18194.38919 15897.71927     9.62724     4.96917  -414.80223
  n-local  2082.89624  2082.27474  2096.73469     0.08399    -0.11007    -4.72526
  augment  -542.59707  -542.00612  -538.21287     0.02496    -0.00088    -0.40623
  Kinetic  3920.88734  3913.06010  3891.82521    -0.18324     0.47359     6.08016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.32918   -13.23703    -4.17253    -0.16339     0.40726     2.05630
  in kB     -11.91385   -16.90438    -5.32854    -0.20866     0.52010     2.62601
  external pressure =      -11.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.596E+02 -.126E+03 0.610E+03   0.573E+02 0.123E+03 -.605E+03   0.203E+01 0.319E+01 -.503E+01   -.359E-02 -.188E-01 -.693E-01
   -.954E+02 -.238E+03 -.591E+03   0.923E+02 0.236E+03 0.586E+03   0.314E+01 0.200E+01 0.508E+01   -.102E-01 -.192E-01 -.806E-01
   0.880E+02 -.157E+03 -.235E+01   -.860E+02 0.157E+03 -.131E+01   -.195E+01 -.585E+00 0.376E+01   -.208E-02 -.548E-01 -.112E+00
   -.614E+02 0.128E+03 0.611E+03   0.591E+02 -.125E+03 -.605E+03   0.210E+01 -.323E+01 -.520E+01   -.325E-02 0.367E-01 -.417E-03
   -.919E+02 0.237E+03 -.587E+03   0.890E+02 -.235E+03 0.582E+03   0.285E+01 -.189E+01 0.515E+01   -.610E-02 0.354E-01 -.341E-01
   0.885E+02 0.159E+03 -.497E+01   -.864E+02 -.160E+03 0.111E+01   -.197E+01 0.595E+00 0.396E+01   0.114E-01 0.318E-01 -.305E-01
   0.223E+02 -.261E+02 0.665E+03   -.211E+02 0.251E+02 -.659E+03   -.127E+01 0.420E+00 -.489E+01   -.499E-02 -.284E-01 -.914E-02
   0.210E+01 0.551E+02 -.538E+03   -.267E+01 -.525E+02 0.534E+03   0.622E+00 -.241E+01 0.408E+01   -.375E-01 -.142E+00 -.532E-01
   0.215E+02 0.854E+01 -.873E+02   -.214E+02 -.805E+01 0.843E+02   -.169E+00 -.474E+00 0.293E+01   -.182E-01 0.477E-01 -.668E-01
   0.206E+02 0.253E+02 0.665E+03   -.195E+02 -.243E+02 -.660E+03   -.126E+01 -.482E+00 -.494E+01   0.430E-02 -.139E-01 0.614E-02
   0.157E+01 -.511E+02 -.538E+03   -.223E+01 0.488E+02 0.535E+03   0.671E+00 0.232E+01 0.388E+01   0.891E-02 -.326E-01 -.558E-01
   0.244E+02 -.155E+02 -.857E+02   -.241E+02 0.148E+02 0.826E+02   -.252E+00 0.611E+00 0.314E+01   0.626E-02 0.510E-01 -.539E-01
   0.142E+02 -.530E+02 0.352E+03   -.130E+02 0.538E+02 -.351E+03   -.872E+00 -.116E+01 -.803E+00   -.808E-02 0.710E-02 0.699E-02
   0.115E+02 -.886E+02 -.335E+03   -.122E+02 0.876E+02 0.335E+03   0.725E+00 0.850E+00 0.196E+00   -.500E-01 0.142E+00 -.566E-01
   0.497E+01 -.136E+01 0.183E+02   -.512E+01 0.127E+01 -.179E+02   0.255E+00 0.145E+00 -.452E+00   -.138E-01 -.250E-01 -.339E-01
   0.114E+02 0.515E+02 0.352E+03   -.104E+02 -.522E+02 -.352E+03   -.723E+00 0.110E+01 -.772E+00   0.102E-01 0.422E-02 0.185E-01
   0.124E+02 0.840E+02 -.339E+03   -.131E+02 -.833E+02 0.339E+03   0.726E+00 -.605E+00 0.138E+00   0.405E-02 0.122E-01 -.371E-01
   0.555E+01 0.172E+01 0.202E+02   -.574E+01 -.161E+01 -.198E+02   0.227E+00 -.719E-01 -.377E+00   0.145E-01 -.185E-01 -.267E-01
   0.512E+02 0.575E+02 0.343E+03   -.522E+02 -.570E+02 -.343E+03   0.143E+01 -.467E-01 0.984E-01   0.328E-02 0.106E-01 0.310E-02
   0.112E+03 0.131E+03 -.361E+03   -.111E+03 -.131E+03 0.362E+03   -.439E+00 -.178E+00 -.257E+00   -.352E-02 0.218E-01 -.127E-01
   -.237E+02 0.573E+02 0.367E+02   0.242E+02 -.579E+02 -.370E+02   -.370E+00 0.564E+00 0.391E+00   -.497E-02 0.332E-01 -.299E-01
   0.509E+02 -.558E+02 0.344E+03   -.518E+02 0.554E+02 -.344E+03   0.142E+01 -.759E-01 0.136E+00   -.134E-02 -.302E-02 0.396E-02
   0.112E+03 -.129E+03 -.363E+03   -.111E+03 0.129E+03 0.363E+03   -.363E+00 0.845E-01 -.943E-01   -.968E-01 -.772E-01 -.676E-02
   -.248E+02 -.579E+02 0.368E+02   0.253E+02 0.584E+02 -.370E+02   -.409E+00 -.502E+00 0.319E+00   -.412E-01 -.815E-01 -.142E+00
   -.510E+02 -.716E+02 -.780E+02   0.508E+02 0.708E+02 0.782E+02   0.188E+00 0.753E+00 -.629E-01   0.752E-01 0.417E-01 -.113E+00
   -.186E+02 -.538E+02 0.310E+03   0.195E+02 0.547E+02 -.309E+03   -.165E+01 -.150E+01 -.154E+01   0.808E-02 -.269E-01 -.720E-02
   -.789E+02 -.812E+02 -.345E+03   0.783E+02 0.811E+02 0.345E+03   0.587E+00 0.255E+00 0.249E+00   0.472E-01 -.133E+00 0.174E-01
   -.548E+02 0.740E+02 -.781E+02   0.545E+02 -.732E+02 0.783E+02   0.323E+00 -.794E+00 -.235E+00   0.426E-02 -.425E-02 -.282E-01
   -.181E+02 0.537E+02 0.310E+03   0.191E+02 -.546E+02 -.309E+03   -.167E+01 0.149E+01 -.154E+01   -.105E-01 0.183E-01 -.118E-02
   -.802E+02 0.811E+02 -.345E+03   0.796E+02 -.809E+02 0.345E+03   0.705E+00 -.208E+00 0.181E+00   -.446E-02 0.799E-02 -.110E-01
 -----------------------------------------------------------------------------------------------
   -.451E+01 0.140E-01 -.646E+01   0.711E-13 0.000E+00 0.171E-12   0.464E+01 0.163E+00 0.748E+01   -.123E+00 -.178E+00 -.102E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.278078      0.692332      0.590451
      1.70845      4.15323      4.47121         0.029687      0.061922     -0.094122
      5.57051      3.18227      2.27465         0.049556      0.043683     -0.012653
      5.59290     10.85131      0.43811        -0.265280     -0.748099      0.534811
      5.42818     11.14800      4.45034        -0.073551     -0.081128      0.006012
      1.84485     12.13682      2.26946         0.062271     -0.048910      0.066294
      0.94817      0.63679      0.43811        -0.074367     -0.535616      0.662910
      0.51906      0.61919      4.35620         0.011426     -0.024052     -0.068691
      6.35503      7.14298      2.30383        -0.035618      0.070808     -0.107478
      4.66562     14.69641      0.43811        -0.085876      0.528970      0.651877
      4.23178     14.68801      4.36487         0.026998     -0.014255     -0.098383
      2.64958      8.16305      2.29257        -0.016301     -0.013548     -0.024197
      1.06958      7.21918      0.43811         0.247258     -0.390363     -0.068953
      0.86431      6.69970      4.16600         0.027267      0.021372     -0.036867
      6.09186      0.40319      2.38993         0.088904      0.030274     -0.067896
      4.78703      8.11402      0.43811         0.287406      0.364295     -0.039951
      4.57532      8.57338      4.20071         0.047967      0.086231     -0.115844
      2.38418     14.90795      2.37445         0.051634      0.015468     -0.021568
      2.71433     10.43072      0.43811         0.453148      0.442914      0.197508
      2.94639     12.32619      4.98111         0.049478     -0.001175     -0.049767
      4.67501     12.61274      2.26265         0.051457      0.030039      0.043647
      6.43178      4.90248      0.43811         0.476203     -0.496960      0.219757
      6.65758      2.99031      4.96277         0.072446     -0.020483      0.042438
      0.97205      2.70479      2.27317         0.015360     -0.011943     -0.023461
      3.59949      5.25087      2.57963         0.032258     -0.000541     -0.019076
      3.75909      2.19525      0.43811        -0.693813     -0.629143     -0.959294
      2.85574      1.66056      5.36563         0.015047      0.021722     -0.065713
      7.30216     10.06720      2.59015         0.074330     -0.005606     -0.076513
      0.04164     13.13795      0.43811        -0.716029      0.607156     -0.957636
     -0.87718     13.64225      5.37749         0.068812      0.004635     -0.107645
 -----------------------------------------------------------------------------------
    total drift:                                0.012453     -0.000407      0.007046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.15854773 eV

  energy  without entropy=     -190.64579620  energy(sigma->0) =     -190.98763056
 
 d Force = 0.3359957E-01[ 0.210E-01, 0.462E-01]  d Energy = 0.3380303E-01-0.203E-03
 d Force =-0.7928975E+02[-0.797E+02,-0.789E+02]  d Ewald  =-0.7929007E+02 0.323E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0249: real time      0.0249


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -9.32918     -0.16339      2.05630
     -0.16339    -13.23703      0.40726
      2.05630      0.40726     -4.17253
  FORCES: max atom, RMS     0.152172    0.075536
  FORCE total and by dimension    0.413727    0.115844
  Stress total and by dimension   16.985422   13.237032
 Conjugate gradient step on ions:
 trial-energy change:   -0.033803  1 .order   -0.033600   -0.046233   -0.020966
  (g-gl).g = 0.187E-01      g.g   = 0.236E-01  gl.gl    = 0.493E-01
 g(Force)  = 0.236E-01   g(Stress)= 0.000E+00 ortho     =-0.439E-03
 gamma     =   0.37982
 trial     =   1.97072
 opt step  =   3.47749  (harmonic =   3.60594) maximal distance =0.04671657
 next E    =  -191.166654   (d E  =  -0.04191)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0052: real time      0.0330
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1954: real time      0.1954
     LOOP+:  cpu time     69.8997: real time     70.1669


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0211
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      1.8874: real time      1.8890
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9586: real time      1.9610

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.5296504E-01  (-0.8068534E+00)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4601624 magnetization 

 Broyden mixing:
  rms(total) = 0.16284E+00    rms(broyden)= 0.16282E+00
  rms(prec ) = 0.16859E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11762.30434973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.73818505
  PAW double counting   =     19572.03857861   -19240.79464820
  entropy T*S    EENTRO =        -0.49282566
  eigenvalues    EBANDS =     -2268.62993954
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.10558857 eV

  energy without entropy =     -190.61276291  energy(sigma->0) =     -190.94131335


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8418: real time      2.8457
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9117: real time      2.9168

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.5203850E+00  (-0.2016868E+00)
 number of electron     252.0000020 magnetization 
 augmentation part      -27.9517008 magnetization 

 Broyden mixing:
  rms(total) = 0.26532E+01    rms(broyden)= 0.26531E+01
  rms(prec ) = 0.36125E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0181
  0.0181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11762.26161376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72767026
  PAW double counting   =     19589.40049517   -19258.11167081
  entropy T*S    EENTRO =        -0.37790335
  eigenvalues    EBANDS =     -2269.34236196
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.62597356 eV

  energy without entropy =     -191.24807021  energy(sigma->0) =     -191.50000578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0204
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1162: real time      3.1177
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1867: real time      3.1887

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.3338833E+00  (-0.4652680E+00)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.3403651 magnetization 

 Broyden mixing:
  rms(total) = 0.79862E+00    rms(broyden)= 0.79831E+00
  rms(prec ) = 0.10678E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0422
  0.0701  0.0144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11761.98096542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.73358439
  PAW double counting   =     19589.59737999   -19258.35966506
  entropy T*S    EENTRO =        -0.45413926
  eigenvalues    EBANDS =     -2269.16769582
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.29209027 eV

  energy without entropy =     -190.83795101  energy(sigma->0) =     -191.14071052


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0941: real time      3.0953
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1630: real time      3.1647

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.5416978E-01  (-0.1523074E+00)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4105087 magnetization 

 Broyden mixing:
  rms(total) = 0.52631E+00    rms(broyden)= 0.52608E+00
  rms(prec ) = 0.71535E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2047
  0.5692  0.0300  0.0148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11761.73873966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.73175079
  PAW double counting   =     19589.87110099   -19258.62233803
  entropy T*S    EENTRO =        -0.43152744
  eigenvalues    EBANDS =     -2269.38757805
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23792049 eV

  energy without entropy =     -190.80639306  energy(sigma->0) =     -191.09407801


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9303: real time      2.9315
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9999: real time      3.0015

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.4439810E+00  (-0.2679251E+00)
 number of electron     252.0000016 magnetization 
 augmentation part      -27.9209673 magnetization 

 Broyden mixing:
  rms(total) = 0.19709E+01    rms(broyden)= 0.19707E+01
  rms(prec ) = 0.27495E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2164
  0.7950  0.0146  0.0279  0.0279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.32928206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.74026006
  PAW double counting   =     19591.79997188   -19260.59663957
  entropy T*S    EENTRO =        -0.36252400
  eigenvalues    EBANDS =     -2268.27309873
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.68190152 eV

  energy without entropy =     -191.31937753  energy(sigma->0) =     -191.56106019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8357: real time      2.8366
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9062: real time      2.9081

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.4236178E+00  (-0.2897285E+00)
 number of electron     252.0000023 magnetization 
 augmentation part      -28.4312159 magnetization 

 Broyden mixing:
  rms(total) = 0.75101E+00    rms(broyden)= 0.75054E+00
  rms(prec ) = 0.98473E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1843
  0.8183  0.0146  0.0317  0.0317  0.0252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11764.63057679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.75593938
  PAW double counting   =     19593.62037441   -19262.52065113
  entropy T*S    EENTRO =        -0.42933164
  eigenvalues    EBANDS =     -2266.39344890
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25828377 eV

  energy without entropy =     -190.82895213  energy(sigma->0) =     -191.11517322


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1079: real time      3.1108
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1791: real time      3.1825

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.5996254E-01  (-0.8351737E-01)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.5779402 magnetization 

 Broyden mixing:
  rms(total) = 0.40266E+00    rms(broyden)= 0.40254E+00
  rms(prec ) = 0.56220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1657
  0.8275  0.0653  0.0146  0.0357  0.0274  0.0236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11764.61066807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.75291734
  PAW double counting   =     19593.83182343   -19262.72408931
  entropy T*S    EENTRO =        -0.44298069
  eigenvalues    EBANDS =     -2266.34473483
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.19832123 eV

  energy without entropy =     -190.75534054  energy(sigma->0) =     -191.05066100


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0209
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.8991: real time      2.9064
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9701: real time      2.9781

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.1530226E-01  (-0.3521649E-01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.5598701 magnetization 

 Broyden mixing:
  rms(total) = 0.34958E+00    rms(broyden)= 0.34947E+00
  rms(prec ) = 0.47918E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1509
  0.8194  0.1019  0.0428  0.0145  0.0286  0.0286  0.0201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11764.48870594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.75095361
  PAW double counting   =     19593.79901215   -19262.66995765
  entropy T*S    EENTRO =        -0.46927157
  eigenvalues    EBANDS =     -2266.44446047
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18301897 eV

  energy without entropy =     -190.71374740  energy(sigma->0) =     -191.02659512


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7604: real time      2.7752
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8301: real time      2.8453

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.9531209E-03  (-0.2384450E-01)
 number of electron     252.0000022 magnetization 
 augmentation part      -28.5649429 magnetization 

 Broyden mixing:
  rms(total) = 0.28379E+00    rms(broyden)= 0.28371E+00
  rms(prec ) = 0.37562E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1665
  0.7501  0.3980  0.0489  0.0410  0.0145  0.0319  0.0266  0.0208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11764.25083671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.74789943
  PAW double counting   =     19593.59529356   -19262.44654214
  entropy T*S    EENTRO =        -0.46868999
  eigenvalues    EBANDS =     -2266.70050715
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18397209 eV

  energy without entropy =     -190.71528211  energy(sigma->0) =     -191.02774210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8945: real time      2.9047
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9638: real time      2.9744

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.8068498E-02  (-0.1443863E-01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.5028891 magnetization 

 Broyden mixing:
  rms(total) = 0.22479E+00    rms(broyden)= 0.22472E+00
  rms(prec ) = 0.30230E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1552
  0.7246  0.4323  0.0561  0.0561  0.0145  0.0363  0.0297  0.0270  0.0205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.40390234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.73564775
  PAW double counting   =     19592.78921897   -19261.56374477
  entropy T*S    EENTRO =        -0.47672117
  eigenvalues    EBANDS =     -2267.59581293
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.17590360 eV

  energy without entropy =     -190.69918242  energy(sigma->0) =     -191.01699654


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0207
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9755: real time      2.9777
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0456: real time      3.0482

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.5724950E-02  (-0.6338741E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4551049 magnetization 

 Broyden mixing:
  rms(total) = 0.13060E+00    rms(broyden)= 0.13053E+00
  rms(prec ) = 0.17110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1693
  0.6438  0.4144  0.4144  0.0479  0.0479  0.0145  0.0315  0.0315  0.0271  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.44584155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.73396995
  PAW double counting   =     19592.70944413   -19261.47463902
  entropy T*S    EENTRO =        -0.50191207
  eigenvalues    EBANDS =     -2267.53061099
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.17017865 eV

  energy without entropy =     -190.66826658  energy(sigma->0) =     -191.00287462


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9736: real time      2.9826
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0458: real time      0.0458
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0451: real time      3.0546

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.1061374E-01  (-0.1130663E-01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4837181 magnetization 

 Broyden mixing:
  rms(total) = 0.29129E+00    rms(broyden)= 0.29125E+00
  rms(prec ) = 0.39129E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2418
  0.9427  0.9427  0.5137  0.0492  0.0492  0.0145  0.0404  0.0206  0.0280  0.0280
  0.0303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.41562305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.73271443
  PAW double counting   =     19592.84362106   -19261.60049329
  entropy T*S    EENTRO =        -0.47863082
  eigenvalues    EBANDS =     -2267.60179161
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18079238 eV

  energy without entropy =     -190.70216156  energy(sigma->0) =     -191.02124878


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9057: real time      2.9378
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9763: real time      3.0088

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.7920752E-02  (-0.1196093E-01)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4391822 magnetization 

 Broyden mixing:
  rms(total) = 0.16743E+00    rms(broyden)= 0.16736E+00
  rms(prec ) = 0.21695E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2467
  1.0655  1.0655  0.5067  0.0589  0.0514  0.0514  0.0145  0.0395  0.0206  0.0281
  0.0281  0.0308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.43068613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.73057592
  PAW double counting   =     19593.31367159   -19262.05748897
  entropy T*S    EENTRO =        -0.50305300
  eigenvalues    EBANDS =     -2267.56530194
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.17287163 eV

  energy without entropy =     -190.66981863  energy(sigma->0) =     -191.00518730


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8976: real time      2.9535
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9674: real time      3.0237

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4152141E-02  (-0.4970038E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4713955 magnetization 

 Broyden mixing:
  rms(total) = 0.11710E+00    rms(broyden)= 0.11705E+00
  rms(prec ) = 0.15945E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2496
  1.1355  1.1355  0.4795  0.1770  0.0614  0.0483  0.0483  0.0145  0.0378  0.0206
  0.0307  0.0278  0.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.53457063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72998815
  PAW double counting   =     19593.45308808   -19262.19225977
  entropy T*S    EENTRO =        -0.49449514
  eigenvalues    EBANDS =     -2267.46988108
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16871949 eV

  energy without entropy =     -190.67422435  energy(sigma->0) =     -191.00388778


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7618: real time      2.7630
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8329: real time      2.8346

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.1163733E-02  (-0.3137180E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4430155 magnetization 

 Broyden mixing:
  rms(total) = 0.12704E+00    rms(broyden)= 0.12702E+00
  rms(prec ) = 0.16490E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3025
  1.4209  1.4209  0.5116  0.5116  0.0635  0.0492  0.0492  0.0499  0.0145  0.0372
  0.0206  0.0309  0.0278  0.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.44769521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72864988
  PAW double counting   =     19593.50049135   -19262.23298057
  entropy T*S    EENTRO =        -0.50329587
  eigenvalues    EBANDS =     -2267.55446370
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16988322 eV

  energy without entropy =     -190.66658735  energy(sigma->0) =     -191.00211793


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7412: real time      2.7422
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8110: real time      2.8125

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.2621425E-02  (-0.1660456E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4376336 magnetization 

 Broyden mixing:
  rms(total) = 0.59305E-01    rms(broyden)= 0.59283E-01
  rms(prec ) = 0.76373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3240
  1.5401  1.5401  0.5137  0.5137  0.3801  0.0646  0.0491  0.0491  0.0501  0.0145
  0.0372  0.0206  0.0309  0.0278  0.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.34400996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72514409
  PAW double counting   =     19593.82281918   -19262.52968650
  entropy T*S    EENTRO =        -0.50592163
  eigenvalues    EBANDS =     -2267.67501787
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16726180 eV

  energy without entropy =     -190.66134017  energy(sigma->0) =     -190.99862126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9244: real time      2.9268
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9946: real time      2.9975

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.1877812E-02  (-0.2035064E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4318319 magnetization 

 Broyden mixing:
  rms(total) = 0.10226E+00    rms(broyden)= 0.10224E+00
  rms(prec ) = 0.13242E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3627
  1.7716  1.7716  0.6774  0.6774  0.4762  0.0145  0.0654  0.0562  0.0491  0.0491
  0.0504  0.0206  0.0372  0.0278  0.0278  0.0309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.35406004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72435316
  PAW double counting   =     19593.92461034   -19262.62516696
  entropy T*S    EENTRO =        -0.50733307
  eigenvalues    EBANDS =     -2267.67095394
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16913961 eV

  energy without entropy =     -190.66180654  energy(sigma->0) =     -191.00002859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0202
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7852: real time      2.7867
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0434: real time      0.0435
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8547: real time      2.8568

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.2023600E-02  (-0.1419836E-02)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4362843 magnetization 

 Broyden mixing:
  rms(total) = 0.38527E-01    rms(broyden)= 0.38495E-01
  rms(prec ) = 0.49906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4291
  2.7893  1.3968  0.8224  0.8224  0.5170  0.5170  0.0145  0.0654  0.0573  0.0491
  0.0491  0.0500  0.0206  0.0372  0.0278  0.0278  0.0309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.36551316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72325558
  PAW double counting   =     19594.18492368   -19262.87249226
  entropy T*S    EENTRO =        -0.50630200
  eigenvalues    EBANDS =     -2267.67039875
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16711601 eV

  energy without entropy =     -190.66081401  energy(sigma->0) =     -190.99834868


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.6931: real time      2.6947
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7633: real time      2.7653

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.6263767E-04  (-0.3999869E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4376541 magnetization 

 Broyden mixing:
  rms(total) = 0.35683E-01    rms(broyden)= 0.35677E-01
  rms(prec ) = 0.46381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4880
  3.4873  1.3279  0.9317  0.9317  0.5940  0.5940  0.4871  0.0145  0.0654  0.0573
  0.0491  0.0491  0.0500  0.0206  0.0372  0.0278  0.0278  0.0309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.38399140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72297934
  PAW double counting   =     19594.31319225   -19262.98823953
  entropy T*S    EENTRO =        -0.50631662
  eigenvalues    EBANDS =     -2267.66421359
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16717865 eV

  energy without entropy =     -190.66086202  energy(sigma->0) =     -190.99840644


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0208
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.2028: real time      2.2038
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.2728: real time      2.2743

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.1526317E-04  (-0.1378684E-03)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4398558 magnetization 

 Broyden mixing:
  rms(total) = 0.30316E-01    rms(broyden)= 0.30313E-01
  rms(prec ) = 0.39538E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5269
  3.7895  1.3128  1.0639  1.0639  0.6596  0.6596  0.5162  0.5162  0.0145  0.0654
  0.0573  0.0491  0.0491  0.0500  0.0206  0.0372  0.0278  0.0278  0.0309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.42049817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72321511
  PAW double counting   =     19594.42896851   -19263.09469399
  entropy T*S    EENTRO =        -0.50597572
  eigenvalues    EBANDS =     -2267.63762055
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16719391 eV

  energy without entropy =     -190.66121819  energy(sigma->0) =     -190.99853534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7994: real time      1.7999
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8704: real time      1.8714

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.7235609E-04  (-0.5247055E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4446779 magnetization 

 Broyden mixing:
  rms(total) = 0.23059E-01    rms(broyden)= 0.23057E-01
  rms(prec ) = 0.30046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5943
  4.3662  1.4093  1.4093  1.1190  0.7554  0.7554  0.5772  0.5772  0.4869  0.0145
  0.0654  0.0573  0.0491  0.0491  0.0500  0.0206  0.0372  0.0278  0.0278  0.0309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.47079110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72416368
  PAW double counting   =     19594.46281080   -19263.12627207
  entropy T*S    EENTRO =        -0.50504493
  eigenvalues    EBANDS =     -2267.59139883
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16712156 eV

  energy without entropy =     -190.66207662  energy(sigma->0) =     -190.99877324


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.0118: real time      2.0125
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0437: real time      0.0438
    MIXING:  cpu time      0.0011: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.0817: real time      2.0830

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.4415914E-04  (-0.4091457E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4476922 magnetization 

 Broyden mixing:
  rms(total) = 0.12882E-01    rms(broyden)= 0.12878E-01
  rms(prec ) = 0.16770E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6321
  4.5997  1.6197  1.6197  1.0680  0.8328  0.8328  0.6483  0.6483  0.5099  0.4660
  0.0145  0.0654  0.0573  0.0491  0.0491  0.0500  0.0206  0.0372  0.0278  0.0278
  0.0309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.51593490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72509132
  PAW double counting   =     19594.57402994   -19263.23503238
  entropy T*S    EENTRO =        -0.50465235
  eigenvalues    EBANDS =     -2267.54998992
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16707740 eV

  energy without entropy =     -190.66242504  energy(sigma->0) =     -190.99885995


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6588: real time      1.6928
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7285: real time      1.7629

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.8180770E-05  (-0.1913058E-04)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4482691 magnetization 

 Broyden mixing:
  rms(total) = 0.88393E-02    rms(broyden)= 0.88362E-02
  rms(prec ) = 0.11848E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6472
  4.6649  1.7241  1.7241  1.0483  0.8944  0.8944  0.6727  0.6727  0.5401  0.5401
  0.4333  0.0145  0.0654  0.0573  0.0491  0.0491  0.0500  0.0206  0.0372  0.0278
  0.0278  0.0309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.51569567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72548074
  PAW double counting   =     19594.67674156   -19263.33707954
  entropy T*S    EENTRO =        -0.50442512
  eigenvalues    EBANDS =     -2267.55150208
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16706922 eV

  energy without entropy =     -190.66264410  energy(sigma->0) =     -190.99892751


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      1.6227: real time      1.6231
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6474: real time      1.6483

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.5823757E-05  (-0.9454313E-05)
 number of electron     252.0000021 magnetization 
 augmentation part      -28.4482691 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5032.83348031
  -Hartree energ DENC   =    -11763.51925868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.72571471
  PAW double counting   =     19594.75373823   -19263.41483400
  entropy T*S    EENTRO =        -0.50411227
  eigenvalues    EBANDS =     -2267.54772229
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.16706339 eV

  energy without entropy =     -190.66295112  energy(sigma->0) =     -190.99902597


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8718       2 -81.8666       3 -81.8185       4 -81.8705       5 -81.8681
       6 -81.8180       7 -81.7769       8 -81.7822       9 -81.8546      10 -81.7777
      11 -81.7793      12 -81.8538      13 -88.5265      14 -88.6008      15 -89.6195
      16 -88.5333      17 -88.5772      18 -89.6221      19 -88.5073      20 -88.6671
      21 -89.5399      22 -88.5160      23 -88.6890      24 -89.5381      25 -89.1442
      26 -88.9645      27 -88.7603      28 -89.1353      29 -88.9620      30 -88.7539
 
 
 
 E-fermi :   2.5948     XC(G=0):  -6.7955     alpha+bet : -7.7536

 Fermi energy:         2.5948147937

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6428      2.00000
      2     -32.6308      2.00000
      3     -32.6233      2.00000
      4     -32.6046      2.00000
      5     -32.5313      2.00000
      6     -32.5256      2.00000
      7     -32.3675      2.00000
      8     -32.3309      2.00000
      9     -32.2939      2.00000
     10     -32.2914      2.00000
     11     -32.2645      2.00000
     12     -32.2235      2.00000
     13     -16.0591      2.00000
     14     -15.9746      2.00000
     15     -15.9597      2.00000
     16     -15.9141      2.00000
     17     -15.7792      2.00000
     18     -15.7372      2.00000
     19     -15.7308      2.00000
     20     -15.7206      2.00000
     21     -15.6723      2.00000
     22     -15.6641      2.00000
     23     -15.6402      2.00000
     24     -15.5870      2.00000
     25     -15.5601      2.00000
     26     -15.5470      2.00000
     27     -15.5121      2.00000
     28     -15.4688      2.00000
     29     -15.4546      2.00000
     30     -15.4433      2.00000
     31     -15.4178      2.00000
     32     -15.4155      2.00000
     33     -15.3218      2.00000
     34     -15.3131      2.00000
     35     -15.3034      2.00000
     36     -15.2914      2.00000
     37     -15.2618      2.00000
     38     -15.2421      2.00000
     39     -15.2282      2.00000
     40     -15.2119      2.00000
     41     -15.1960      2.00000
     42     -15.1719      2.00000
     43     -15.1637      2.00000
     44     -15.1113      2.00000
     45     -15.0642      2.00000
     46     -15.0143      2.00000
     47     -15.0097      2.00000
     48     -14.8647      2.00000
     49     -10.5697      2.00000
     50     -10.3541      2.00000
     51     -10.2898      2.00000
     52     -10.2042      2.00000
     53      -9.9754      2.00000
     54      -9.8616      2.00000
     55      -9.6958      2.00000
     56      -9.6788      2.00000
     57      -9.6731      2.00000
     58      -9.5385      2.00000
     59      -9.5110      2.00000
     60      -9.3256      2.00000
     61      -9.3003      2.00000
     62      -9.2807      2.00000
     63      -9.1214      2.00000
     64      -9.1079      2.00000
     65      -8.8966      2.00000
     66      -8.8525      2.00000
     67      -2.4866      2.00000
     68      -2.3811      2.00000
     69      -2.2237      2.00000
     70      -2.1271      2.00000
     71      -2.0601      2.00000
     72      -1.8913      2.00000
     73      -1.7904      2.00000
     74      -1.6742      2.00000
     75      -1.6396      2.00000
     76      -1.6292      2.00000
     77      -1.4637      2.00000
     78      -1.4078      2.00000
     79      -1.3025      2.00000
     80      -1.1374      2.00000
     81      -1.1043      2.00000
     82      -1.0748      2.00000
     83      -1.0482      2.00000
     84      -0.9823      2.00000
     85      -0.9666      2.00000
     86      -0.9267      2.00000
     87      -0.8305      2.00000
     88      -0.7601      2.00000
     89      -0.7335      2.00000
     90      -0.6656      2.00000
     91      -0.6164      2.00000
     92      -0.5815      2.00000
     93      -0.5616      2.00000
     94      -0.4576      2.00000
     95      -0.4419      2.00000
     96      -0.3958      2.00000
     97      -0.3177      2.00000
     98      -0.2375      2.00000
     99      -0.2244      2.00000
    100      -0.1923      2.00000
    101      -0.1291      2.00000
    102      -0.0944      2.00000
    103       0.0768      2.00000
    104       0.0945      2.00000
    105       0.1319      2.00000
    106       0.1441      2.00000
    107       0.1644      2.00000
    108       0.1725      2.00000
    109       0.1875      2.00000
    110       0.2521      2.00000
    111       0.3194      2.00000
    112       0.3432      2.00000
    113       0.4536      2.00000
    114       0.4565      2.00000
    115       0.5328      2.00000
    116       0.5976      2.00000
    117       0.7346      2.00000
    118       0.7941      2.00000
    119       1.1930      2.00000
    120       1.2686      2.00000
    121       2.3059      2.06007
    122       2.5448      1.40856
    123       2.5518      1.35478
    124       2.6074      0.89332
    125       2.6088      0.88179
    126       2.6360      0.65913
    127       2.6517      0.53929
    128       2.6525      0.53385
    129       2.6537      0.52468
    130       2.6614      0.46970
    131       2.6846      0.31828
    132       2.6867      0.30628
    133       2.6888      0.29396
    134       2.6973      0.24655
    135       2.6992      0.23621
    136       2.7059      0.20198
    137       2.7071      0.19632
    138       2.7116      0.17480
    139       2.7179      0.14657
    140       2.7206      0.13500
    141       2.7319      0.09054
    142       2.7325      0.08830
    143       2.7387      0.06710
    144       2.7392      0.06538
    145       2.7463      0.04329
    146       2.7493      0.03457
    147       2.7581      0.01178
    148       2.7594      0.00868
    149       2.7686     -0.01123
    150       2.7703     -0.01455
    151       2.7738     -0.02105
    152       2.7764     -0.02547

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6395      2.00000
      2     -32.6312      2.00000
      3     -32.6222      2.00000
      4     -32.6087      2.00000
      5     -32.5313      2.00000
      6     -32.5256      2.00000
      7     -32.3631      2.00000
      8     -32.3356      2.00000
      9     -32.2939      2.00000
     10     -32.2915      2.00000
     11     -32.2587      2.00000
     12     -32.2296      2.00000
     13     -16.0460      2.00000
     14     -15.9900      2.00000
     15     -15.9481      2.00000
     16     -15.9254      2.00000
     17     -15.7636      2.00000
     18     -15.7236      2.00000
     19     -15.7210      2.00000
     20     -15.6996      2.00000
     21     -15.6778      2.00000
     22     -15.6162      2.00000
     23     -15.6021      2.00000
     24     -15.5954      2.00000
     25     -15.5610      2.00000
     26     -15.5414      2.00000
     27     -15.5228      2.00000
     28     -15.4668      2.00000
     29     -15.4571      2.00000
     30     -15.4470      2.00000
     31     -15.4190      2.00000
     32     -15.3921      2.00000
     33     -15.3425      2.00000
     34     -15.3138      2.00000
     35     -15.3000      2.00000
     36     -15.2934      2.00000
     37     -15.2687      2.00000
     38     -15.2583      2.00000
     39     -15.2322      2.00000
     40     -15.2188      2.00000
     41     -15.2075      2.00000
     42     -15.1769      2.00000
     43     -15.1476      2.00000
     44     -15.1204      2.00000
     45     -15.0855      2.00000
     46     -15.0487      2.00000
     47     -15.0105      2.00000
     48     -14.9229      2.00000
     49     -10.4982      2.00000
     50     -10.3513      2.00000
     51     -10.2635      2.00000
     52     -10.2042      2.00000
     53      -9.9559      2.00000
     54      -9.8754      2.00000
     55      -9.7070      2.00000
     56      -9.6821      2.00000
     57      -9.6417      2.00000
     58      -9.5155      2.00000
     59      -9.4668      2.00000
     60      -9.3539      2.00000
     61      -9.3149      2.00000
     62      -9.2822      2.00000
     63      -9.1539      2.00000
     64      -9.1407      2.00000
     65      -8.9120      2.00000
     66      -8.8835      2.00000
     67      -2.4718      2.00000
     68      -2.4533      2.00000
     69      -2.1548      2.00000
     70      -2.1144      2.00000
     71      -2.0638      2.00000
     72      -1.8686      2.00000
     73      -1.8297      2.00000
     74      -1.7233      2.00000
     75      -1.6781      2.00000
     76      -1.5962      2.00000
     77      -1.4693      2.00000
     78      -1.3885      2.00000
     79      -1.2742      2.00000
     80      -1.2194      2.00000
     81      -1.1697      2.00000
     82      -1.1208      2.00000
     83      -1.0797      2.00000
     84      -1.0605      2.00000
     85      -0.9244      2.00000
     86      -0.8858      2.00000
     87      -0.7812      2.00000
     88      -0.7747      2.00000
     89      -0.7238      2.00000
     90      -0.7105      2.00000
     91      -0.6711      2.00000
     92      -0.6168      2.00000
     93      -0.5115      2.00000
     94      -0.5032      2.00000
     95      -0.3873      2.00000
     96      -0.3684      2.00000
     97      -0.2899      2.00000
     98      -0.2316      2.00000
     99      -0.2056      2.00000
    100      -0.1612      2.00000
    101      -0.1000      2.00000
    102      -0.0726      2.00000
    103      -0.0427      2.00000
    104       0.0176      2.00000
    105       0.0981      2.00000
    106       0.1061      2.00000
    107       0.1130      2.00000
    108       0.1716      2.00000
    109       0.2314      2.00000
    110       0.2733      2.00000
    111       0.3035      2.00000
    112       0.3934      2.00000
    113       0.4731      2.00000
    114       0.5354      2.00000
    115       0.6512      2.00000
    116       0.6633      2.00000
    117       0.7389      2.00000
    118       0.8517      2.00000
    119       1.1524      2.00000
    120       1.2284      2.00000
    121       2.3983      2.04650
    122       2.5334      1.49353
    123       2.5414      1.43436
    124       2.6110      0.86338
    125       2.6153      0.82733
    126       2.6340      0.67523
    127       2.6457      0.58478
    128       2.6502      0.55030
    129       2.6527      0.53184
    130       2.6703      0.40854
    131       2.6794      0.35032
    132       2.6851      0.31523
    133       2.6954      0.25644
    134       2.6963      0.25160
    135       2.7022      0.22047
    136       2.7075      0.19426
    137       2.7083      0.19006
    138       2.7145      0.16138
    139       2.7161      0.15416
    140       2.7191      0.14140
    141       2.7283      0.10403
    142       2.7307      0.09500
    143       2.7389      0.06624
    144       2.7420      0.05655
    145       2.7427      0.05417
    146       2.7457      0.04497
    147       2.7552      0.01904
    148       2.7576      0.01301
    149       2.7606      0.00577
    150       2.7613      0.00422
    151       2.7697     -0.01352
    152       2.7782     -0.02838

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6348      2.00000
      2     -32.6324      2.00000
      3     -32.6175      2.00000
      4     -32.6167      2.00000
      5     -32.5312      2.00000
      6     -32.5255      2.00000
      7     -32.3562      2.00000
      8     -32.3425      2.00000
      9     -32.2939      2.00000
     10     -32.2914      2.00000
     11     -32.2457      2.00000
     12     -32.2427      2.00000
     13     -16.0183      2.00000
     14     -16.0181      2.00000
     15     -15.9373      2.00000
     16     -15.9360      2.00000
     17     -15.7356      2.00000
     18     -15.7316      2.00000
     19     -15.7037      2.00000
     20     -15.6984      2.00000
     21     -15.6175      2.00000
     22     -15.6156      2.00000
     23     -15.5990      2.00000
     24     -15.5963      2.00000
     25     -15.5448      2.00000
     26     -15.5384      2.00000
     27     -15.4710      2.00000
     28     -15.4663      2.00000
     29     -15.4610      2.00000
     30     -15.4526      2.00000
     31     -15.4107      2.00000
     32     -15.4069      2.00000
     33     -15.3402      2.00000
     34     -15.3366      2.00000
     35     -15.2923      2.00000
     36     -15.2905      2.00000
     37     -15.2861      2.00000
     38     -15.2808      2.00000
     39     -15.2310      2.00000
     40     -15.2263      2.00000
     41     -15.1976      2.00000
     42     -15.1921      2.00000
     43     -15.1364      2.00000
     44     -15.1316      2.00000
     45     -15.1096      2.00000
     46     -15.1054      2.00000
     47     -14.9925      2.00000
     48     -14.9909      2.00000
     49     -10.3877      2.00000
     50     -10.3827      2.00000
     51     -10.2227      2.00000
     52     -10.2215      2.00000
     53      -9.9114      2.00000
     54      -9.9022      2.00000
     55      -9.7146      2.00000
     56      -9.7098      2.00000
     57      -9.5488      2.00000
     58      -9.5377      2.00000
     59      -9.4232      2.00000
     60      -9.4124      2.00000
     61      -9.2609      2.00000
     62      -9.2485      2.00000
     63      -9.2280      2.00000
     64      -9.2225      2.00000
     65      -8.9206      2.00000
     66      -8.9131      2.00000
     67      -2.4809      2.00000
     68      -2.4723      2.00000
     69      -2.0978      2.00000
     70      -2.0971      2.00000
     71      -1.9981      2.00000
     72      -1.9911      2.00000
     73      -1.8358      2.00000
     74      -1.8321      2.00000
     75      -1.5524      2.00000
     76      -1.5454      2.00000
     77      -1.4840      2.00000
     78      -1.4740      2.00000
     79      -1.3138      2.00000
     80      -1.3053      2.00000
     81      -1.1490      2.00000
     82      -1.1395      2.00000
     83      -1.0860      2.00000
     84      -1.0825      2.00000
     85      -0.9355      2.00000
     86      -0.9212      2.00000
     87      -0.8446      2.00000
     88      -0.8408      2.00000
     89      -0.6698      2.00000
     90      -0.6641      2.00000
     91      -0.6209      2.00000
     92      -0.6131      2.00000
     93      -0.5035      2.00000
     94      -0.4931      2.00000
     95      -0.3867      2.00000
     96      -0.3760      2.00000
     97      -0.2827      2.00000
     98      -0.2783      2.00000
     99      -0.1744      2.00000
    100      -0.1640      2.00000
    101      -0.0733      2.00000
    102      -0.0705      2.00000
    103      -0.0157      2.00000
    104      -0.0071      2.00000
    105       0.0553      2.00000
    106       0.0584      2.00000
    107       0.1494      2.00000
    108       0.1528      2.00000
    109       0.2104      2.00000
    110       0.2211      2.00000
    111       0.3813      2.00000
    112       0.3864      2.00000
    113       0.5667      2.00000
    114       0.5720      2.00000
    115       0.6865      2.00000
    116       0.6896      2.00000
    117       0.8398      2.00000
    118       0.8467      2.00000
    119       1.1531      2.00000
    120       1.1592      2.00000
    121       2.4873      1.78011
    122       2.4918      1.75639
    123       2.5765      1.15426
    124       2.5777      1.14445
    125       2.6293      0.71286
    126       2.6295      0.71103
    127       2.6465      0.57814
    128       2.6481      0.56612
    129       2.6654      0.44208
    130       2.6662      0.43643
    131       2.6746      0.38073
    132       2.6749      0.37852
    133       2.6910      0.28121
    134       2.6918      0.27655
    135       2.6992      0.23644
    136       2.6996      0.23409
    137       2.7125      0.17066
    138       2.7138      0.16447
    139       2.7287      0.10256
    140       2.7292      0.10052
    141       2.7311      0.09349
    142       2.7317      0.09146
    143       2.7381      0.06897
    144       2.7387      0.06715
    145       2.7444      0.04901
    146       2.7449      0.04753
    147       2.7489      0.03594
    148       2.7493      0.03471
    149       2.7560      0.01695
    150       2.7572      0.01391
    151       2.7700     -0.01403
    152       2.7721     -0.01799

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6427      2.00000
      2     -32.6308      2.00000
      3     -32.6233      2.00000
      4     -32.6046      2.00000
      5     -32.5313      2.00000
      6     -32.5256      2.00000
      7     -32.3674      2.00000
      8     -32.3310      2.00000
      9     -32.2939      2.00000
     10     -32.2913      2.00000
     11     -32.2646      2.00000
     12     -32.2235      2.00000
     13     -16.0592      2.00000
     14     -15.9744      2.00000
     15     -15.9590      2.00000
     16     -15.9134      2.00000
     17     -15.7600      2.00000
     18     -15.7514      2.00000
     19     -15.7262      2.00000
     20     -15.7183      2.00000
     21     -15.6979      2.00000
     22     -15.6594      2.00000
     23     -15.6538      2.00000
     24     -15.5960      2.00000
     25     -15.5292      2.00000
     26     -15.5249      2.00000
     27     -15.5004      2.00000
     28     -15.4738      2.00000
     29     -15.4601      2.00000
     30     -15.4528      2.00000
     31     -15.4432      2.00000
     32     -15.4218      2.00000
     33     -15.3395      2.00000
     34     -15.2985      2.00000
     35     -15.2908      2.00000
     36     -15.2892      2.00000
     37     -15.2628      2.00000
     38     -15.2448      2.00000
     39     -15.2176      2.00000
     40     -15.2118      2.00000
     41     -15.1957      2.00000
     42     -15.1730      2.00000
     43     -15.1482      2.00000
     44     -15.1183      2.00000
     45     -15.0475      2.00000
     46     -15.0309      2.00000
     47     -15.0190      2.00000
     48     -14.8648      2.00000
     49     -10.5422      2.00000
     50     -10.3873      2.00000
     51     -10.2947      2.00000
     52     -10.2027      2.00000
     53      -9.9788      2.00000
     54      -9.8559      2.00000
     55      -9.7345      2.00000
     56      -9.6823      2.00000
     57      -9.6110      2.00000
     58      -9.5801      2.00000
     59      -9.4460      2.00000
     60      -9.3303      2.00000
     61      -9.3183      2.00000
     62      -9.2930      2.00000
     63      -9.1394      2.00000
     64      -9.0900      2.00000
     65      -8.8919      2.00000
     66      -8.8586      2.00000
     67      -2.4891      2.00000
     68      -2.3798      2.00000
     69      -2.2188      2.00000
     70      -2.1259      2.00000
     71      -2.0407      2.00000
     72      -1.8967      2.00000
     73      -1.7926      2.00000
     74      -1.7470      2.00000
     75      -1.6461      2.00000
     76      -1.5021      2.00000
     77      -1.4218      2.00000
     78      -1.3635      2.00000
     79      -1.3199      2.00000
     80      -1.2993      2.00000
     81      -1.1201      2.00000
     82      -1.0698      2.00000
     83      -1.0611      2.00000
     84      -1.0396      2.00000
     85      -1.0078      2.00000
     86      -0.9112      2.00000
     87      -0.8244      2.00000
     88      -0.7330      2.00000
     89      -0.7219      2.00000
     90      -0.6475      2.00000
     91      -0.6357      2.00000
     92      -0.5746      2.00000
     93      -0.5210      2.00000
     94      -0.5053      2.00000
     95      -0.3534      2.00000
     96      -0.3350      2.00000
     97      -0.3224      2.00000
     98      -0.2962      2.00000
     99      -0.2063      2.00000
    100      -0.1715      2.00000
    101      -0.0949      2.00000
    102      -0.0039      2.00000
    103       0.0224      2.00000
    104       0.0457      2.00000
    105       0.1080      2.00000
    106       0.1220      2.00000
    107       0.1820      2.00000
    108       0.1905      2.00000
    109       0.2127      2.00000
    110       0.2482      2.00000
    111       0.2639      2.00000
    112       0.3023      2.00000
    113       0.4405      2.00000
    114       0.4842      2.00000
    115       0.5391      2.00000
    116       0.6224      2.00000
    117       0.7374      2.00000
    118       0.7834      2.00000
    119       1.2101      2.00000
    120       1.2382      2.00000
    121       2.3069      2.06047
    122       2.5453      1.40538
    123       2.5482      1.38305
    124       2.6081      0.88779
    125       2.6122      0.85322
    126       2.6404      0.62531
    127       2.6503      0.54987
    128       2.6525      0.53374
    129       2.6576      0.49650
    130       2.6735      0.38778
    131       2.6769      0.36599
    132       2.6861      0.30939
    133       2.6878      0.29978
    134       2.6926      0.27213
    135       2.7006      0.22861
    136       2.7056      0.20345
    137       2.7095      0.18460
    138       2.7108      0.17853
    139       2.7217      0.13026
    140       2.7241      0.12057
    141       2.7283      0.10395
    142       2.7319      0.09080
    143       2.7407      0.06041
    144       2.7422      0.05578
    145       2.7451      0.04692
    146       2.7516      0.02839
    147       2.7580      0.01203
    148       2.7601      0.00691
    149       2.7655     -0.00499
    150       2.7696     -0.01319
    151       2.7707     -0.01525
    152       2.7760     -0.02484

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6394      2.00000
      2     -32.6312      2.00000
      3     -32.6222      2.00000
      4     -32.6087      2.00000
      5     -32.5313      2.00000
      6     -32.5256      2.00000
      7     -32.3631      2.00000
      8     -32.3355      2.00000
      9     -32.2939      2.00000
     10     -32.2914      2.00000
     11     -32.2587      2.00000
     12     -32.2296      2.00000
     13     -16.0460      2.00000
     14     -15.9900      2.00000
     15     -15.9471      2.00000
     16     -15.9251      2.00000
     17     -15.7493      2.00000
     18     -15.7430      2.00000
     19     -15.7168      2.00000
     20     -15.6894      2.00000
     21     -15.6698      2.00000
     22     -15.6425      2.00000
     23     -15.6235      2.00000
     24     -15.5897      2.00000
     25     -15.5631      2.00000
     26     -15.5243      2.00000
     27     -15.5092      2.00000
     28     -15.4622      2.00000
     29     -15.4560      2.00000
     30     -15.4441      2.00000
     31     -15.4312      2.00000
     32     -15.4054      2.00000
     33     -15.3351      2.00000
     34     -15.3290      2.00000
     35     -15.2901      2.00000
     36     -15.2883      2.00000
     37     -15.2690      2.00000
     38     -15.2542      2.00000
     39     -15.2245      2.00000
     40     -15.2196      2.00000
     41     -15.2034      2.00000
     42     -15.1831      2.00000
     43     -15.1329      2.00000
     44     -15.1266      2.00000
     45     -15.0853      2.00000
     46     -15.0588      2.00000
     47     -15.0133      2.00000
     48     -14.9227      2.00000
     49     -10.4801      2.00000
     50     -10.3686      2.00000
     51     -10.2673      2.00000
     52     -10.2034      2.00000
     53      -9.9587      2.00000
     54      -9.8837      2.00000
     55      -9.7120      2.00000
     56      -9.6928      2.00000
     57      -9.5986      2.00000
     58      -9.5528      2.00000
     59      -9.3978      2.00000
     60      -9.3619      2.00000
     61      -9.3387      2.00000
     62      -9.2991      2.00000
     63      -9.1671      2.00000
     64      -9.1219      2.00000
     65      -8.9100      2.00000
     66      -8.8884      2.00000
     67      -2.4797      2.00000
     68      -2.4457      2.00000
     69      -2.1437      2.00000
     70      -2.1176      2.00000
     71      -2.0541      2.00000
     72      -1.8758      2.00000
     73      -1.8215      2.00000
     74      -1.7887      2.00000
     75      -1.6804      2.00000
     76      -1.5167      2.00000
     77      -1.4380      2.00000
     78      -1.3546      2.00000
     79      -1.2968      2.00000
     80      -1.2891      2.00000
     81      -1.1765      2.00000
     82      -1.1659      2.00000
     83      -1.0398      2.00000
     84      -1.0094      2.00000
     85      -0.9879      2.00000
     86      -0.9390      2.00000
     87      -0.7923      2.00000
     88      -0.7823      2.00000
     89      -0.7301      2.00000
     90      -0.6847      2.00000
     91      -0.6270      2.00000
     92      -0.5997      2.00000
     93      -0.5076      2.00000
     94      -0.4870      2.00000
     95      -0.3729      2.00000
     96      -0.3270      2.00000
     97      -0.3098      2.00000
     98      -0.2837      2.00000
     99      -0.2067      2.00000
    100      -0.1789      2.00000
    101      -0.1463      2.00000
    102      -0.0608      2.00000
    103       0.0088      2.00000
    104       0.0537      2.00000
    105       0.0629      2.00000
    106       0.1213      2.00000
    107       0.1703      2.00000
    108       0.2242      2.00000
    109       0.2388      2.00000
    110       0.2621      2.00000
    111       0.2920      2.00000
    112       0.3374      2.00000
    113       0.4639      2.00000
    114       0.4704      2.00000
    115       0.6506      2.00000
    116       0.6672      2.00000
    117       0.7387      2.00000
    118       0.8553      2.00000
    119       1.1783      2.00000
    120       1.2246      2.00000
    121       2.3995      2.04500
    122       2.5347      1.48450
    123       2.5413      1.43512
    124       2.6080      0.88854
    125       2.6162      0.82003
    126       2.6317      0.69379
    127       2.6466      0.57776
    128       2.6551      0.51446
    129       2.6563      0.50575
    130       2.6782      0.35767
    131       2.6792      0.35171
    132       2.6826      0.33045
    133       2.6906      0.28314
    134       2.6980      0.24257
    135       2.6993      0.23580
    136       2.7087      0.18834
    137       2.7092      0.18607
    138       2.7158      0.15561
    139       2.7173      0.14886
    140       2.7248      0.11787
    141       2.7261      0.11261
    142       2.7338      0.08394
    143       2.7367      0.07382
    144       2.7413      0.05859
    145       2.7468      0.04175
    146       2.7498      0.03328
    147       2.7513      0.02916
    148       2.7530      0.02466
    149       2.7607      0.00552
    150       2.7640     -0.00166
    151       2.7667     -0.00736
    152       2.7770     -0.02642

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6348      2.00000
      2     -32.6323      2.00000
      3     -32.6175      2.00000
      4     -32.6167      2.00000
      5     -32.5312      2.00000
      6     -32.5255      2.00000
      7     -32.3562      2.00000
      8     -32.3424      2.00000
      9     -32.2938      2.00000
     10     -32.2914      2.00000
     11     -32.2457      2.00000
     12     -32.2427      2.00000
     13     -16.0182      2.00000
     14     -16.0180      2.00000
     15     -15.9370      2.00000
     16     -15.9357      2.00000
     17     -15.7341      2.00000
     18     -15.7300      2.00000
     19     -15.6999      2.00000
     20     -15.6946      2.00000
     21     -15.6224      2.00000
     22     -15.6198      2.00000
     23     -15.5965      2.00000
     24     -15.5939      2.00000
     25     -15.5642      2.00000
     26     -15.5563      2.00000
     27     -15.4661      2.00000
     28     -15.4599      2.00000
     29     -15.4457      2.00000
     30     -15.4436      2.00000
     31     -15.4204      2.00000
     32     -15.4139      2.00000
     33     -15.3290      2.00000
     34     -15.3251      2.00000
     35     -15.2943      2.00000
     36     -15.2914      2.00000
     37     -15.2807      2.00000
     38     -15.2771      2.00000
     39     -15.2372      2.00000
     40     -15.2317      2.00000
     41     -15.1999      2.00000
     42     -15.1951      2.00000
     43     -15.1297      2.00000
     44     -15.1289      2.00000
     45     -15.1150      2.00000
     46     -15.1087      2.00000
     47     -14.9932      2.00000
     48     -14.9917      2.00000
     49     -10.3864      2.00000
     50     -10.3814      2.00000
     51     -10.2231      2.00000
     52     -10.2219      2.00000
     53      -9.9150      2.00000
     54      -9.9061      2.00000
     55      -9.7156      2.00000
     56      -9.7112      2.00000
     57      -9.5442      2.00000
     58      -9.5350      2.00000
     59      -9.4063      2.00000
     60      -9.3969      2.00000
     61      -9.3033      2.00000
     62      -9.2967      2.00000
     63      -9.1942      2.00000
     64      -9.1917      2.00000
     65      -8.9235      2.00000
     66      -8.9159      2.00000
     67      -2.4815      2.00000
     68      -2.4729      2.00000
     69      -2.1167      2.00000
     70      -2.1160      2.00000
     71      -1.9813      2.00000
     72      -1.9741      2.00000
     73      -1.8255      2.00000
     74      -1.8212      2.00000
     75      -1.5836      2.00000
     76      -1.5800      2.00000
     77      -1.4223      2.00000
     78      -1.4150      2.00000
     79      -1.3286      2.00000
     80      -1.3269      2.00000
     81      -1.1908      2.00000
     82      -1.1846      2.00000
     83      -1.0092      2.00000
     84      -1.0028      2.00000
     85      -0.9384      2.00000
     86      -0.9277      2.00000
     87      -0.8847      2.00000
     88      -0.8767      2.00000
     89      -0.7696      2.00000
     90      -0.7600      2.00000
     91      -0.5494      2.00000
     92      -0.5490      2.00000
     93      -0.4499      2.00000
     94      -0.4355      2.00000
     95      -0.4339      2.00000
     96      -0.4233      2.00000
     97      -0.2332      2.00000
     98      -0.2277      2.00000
     99      -0.2132      2.00000
    100      -0.2092      2.00000
    101      -0.0910      2.00000
    102      -0.0862      2.00000
    103      -0.0110      2.00000
    104      -0.0069      2.00000
    105       0.0779      2.00000
    106       0.0837      2.00000
    107       0.1068      2.00000
    108       0.1102      2.00000
    109       0.3068      2.00000
    110       0.3118      2.00000
    111       0.3777      2.00000
    112       0.3845      2.00000
    113       0.4939      2.00000
    114       0.5022      2.00000
    115       0.6868      2.00000
    116       0.6896      2.00000
    117       0.8479      2.00000
    118       0.8556      2.00000
    119       1.1623      2.00000
    120       1.1681      2.00000
    121       2.4900      1.76601
    122       2.4948      1.74001
    123       2.5742      1.17349
    124       2.5752      1.16501
    125       2.6318      0.69253
    126       2.6330      0.68352
    127       2.6434      0.60202
    128       2.6452      0.58846
    129       2.6646      0.44747
    130       2.6656      0.44057
    131       2.6749      0.37855
    132       2.6762      0.37047
    133       2.6917      0.27701
    134       2.6932      0.26853
    135       2.6986      0.23947
    136       2.6992      0.23636
    137       2.7170      0.15033
    138       2.7177      0.14713
    139       2.7260      0.11291
    140       2.7269      0.10935
    141       2.7353      0.07870
    142       2.7357      0.07704
    143       2.7399      0.06325
    144       2.7404      0.06160
    145       2.7440      0.05027
    146       2.7444      0.04892
    147       2.7482      0.03770
    148       2.7491      0.03530
    149       2.7568      0.01496
    150       2.7570      0.01446
    151       2.7711     -0.01618
    152       2.7722     -0.01812


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.377 -18.250   0.058  -0.113   0.047  -0.036   0.067  -0.029
-18.250   9.383  -0.028   0.054  -0.022   0.022  -0.042   0.017
  0.058  -0.028  13.403   0.000   0.002  -6.391  -0.000  -0.001
 -0.113   0.054   0.000  13.395   0.000  -0.000  -6.372  -0.002
  0.047  -0.022   0.002   0.000  13.392  -0.001  -0.002  -6.377
 -0.036   0.022  -6.391  -0.000  -0.001  14.264   0.001   0.003
  0.067  -0.042  -0.000  -6.372  -0.002   0.001  14.247   0.002
 -0.029   0.017  -0.001  -0.002  -6.377   0.003   0.002  14.248
  0.002   0.000   0.017  -0.001   0.017  -0.008   0.000  -0.009
  0.001   0.000  -0.034   0.018  -0.001   0.015  -0.009   0.000
 -0.000   0.000  -0.010  -0.044  -0.010   0.006   0.018   0.004
 -0.000   0.000  -0.001   0.014  -0.036   0.000  -0.007   0.015
 -0.004   0.001  -0.019  -0.001   0.014   0.010   0.000  -0.006
 -0.004  -0.000  -0.033   0.002  -0.033   0.016  -0.000   0.019
 -0.002  -0.000   0.065  -0.035   0.002  -0.032   0.020  -0.000
  0.003  -0.001   0.020   0.083   0.018  -0.011  -0.039  -0.009
 -0.000   0.000   0.002  -0.027   0.068  -0.000   0.014  -0.033
  0.009  -0.002   0.037   0.001  -0.026  -0.020  -0.000   0.013
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.004   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.009  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.004   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.004   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.009  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.032   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.005   0.001   0.002   0.001   0.001
 -0.032   0.569   0.012  -0.132   0.042  -0.002   0.023  -0.008  -0.022  -0.047  -0.085   0.037  -0.046  -0.005  -0.010  -0.012
  0.003   0.012   2.022  -0.003  -0.007  -0.007   0.002   0.005   0.019  -0.076   0.012  -0.032   0.017  -0.001  -0.006   0.003
 -0.008  -0.132  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.012  -0.080  -0.000   0.000  -0.004  -0.001  -0.006
  0.004   0.042  -0.007   0.003   2.020   0.005  -0.002  -0.005   0.009  -0.030  -0.035  -0.073   0.036  -0.001  -0.003  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.019  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.023   0.002   0.005  -0.002  -0.001   0.004   0.001   0.011  -0.007   0.018   0.002  -0.000   0.002  -0.001   0.003
  0.002  -0.008   0.005  -0.002  -0.005  -0.001   0.001   0.006  -0.004   0.011   0.012   0.018  -0.009  -0.001   0.002   0.002
  0.008  -0.022   0.019  -0.031   0.009  -0.007   0.011  -0.004   0.352  -0.043   0.109   0.019   0.012   0.051  -0.008   0.019
  0.005  -0.047  -0.076   0.012  -0.030   0.019  -0.007   0.011  -0.043   0.333  -0.046   0.100   0.045  -0.008   0.049  -0.006
  0.013  -0.085   0.012  -0.080  -0.035  -0.005   0.018   0.012   0.109  -0.046   0.321   0.023   0.038   0.019  -0.006   0.044
 -0.005   0.037  -0.032  -0.000  -0.073   0.012   0.002   0.018   0.019   0.100   0.023   0.298   0.061   0.001   0.017   0.004
  0.001  -0.046   0.017   0.000   0.036  -0.004  -0.000  -0.009   0.012   0.045   0.038   0.061   0.480   0.003   0.010   0.005
  0.002  -0.005  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.051  -0.008   0.019   0.001   0.003   0.008  -0.001   0.003
  0.001  -0.010  -0.006  -0.001  -0.003   0.003  -0.001   0.002  -0.008   0.049  -0.006   0.017   0.010  -0.001   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.044   0.004   0.005   0.003  -0.001   0.006
 -0.000   0.005  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.016   0.004   0.043   0.011  -0.000   0.003   0.001
 -0.002  -0.007   0.005   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.000   0.002   0.001
 -0.013   0.075  -0.028   0.026  -0.076   0.016  -0.013   0.012  -0.107   0.044  -0.152  -0.108  -0.267  -0.016   0.004  -0.022
  0.032  -0.392  -0.005  -0.017  -0.006   0.019  -0.029   0.000  -0.297   0.133  -0.135   0.029   0.066  -0.047   0.024  -0.020
 -0.006   0.200  -0.157  -0.030   0.075   0.024   0.015  -0.037   0.041  -0.323   0.041  -0.208  -0.245   0.008  -0.055   0.007
  0.000   0.100   0.028  -0.158  -0.022  -0.011   0.019  -0.000   0.154  -0.038  -0.092  -0.055  -0.044   0.023  -0.009  -0.014
  0.022  -0.206   0.079   0.057  -0.134  -0.039  -0.009   0.016  -0.044  -0.223   0.018  -0.338  -0.259  -0.005  -0.036   0.002
  0.002   0.040   0.061  -0.001   0.077  -0.027   0.004  -0.025   0.062  -0.234  -0.011  -0.187  -0.220   0.009  -0.039  -0.001
 -0.017  -0.014   0.129   0.037  -0.003  -0.030  -0.020   0.001  -0.177   0.185  -0.141   0.042   0.456  -0.030   0.032  -0.020
  0.014  -0.058   0.047  -0.029   0.089  -0.024   0.013  -0.015   0.163  -0.028   0.156   0.123   0.282   0.021  -0.003   0.024
 -0.036   0.424   0.008   0.009   0.001  -0.021   0.033   0.002   0.320  -0.164   0.160  -0.037  -0.066   0.052  -0.028   0.023
  0.007  -0.215   0.187   0.039  -0.090  -0.033  -0.019   0.042  -0.008   0.391  -0.082   0.244   0.248  -0.006   0.065  -0.011
 -0.001  -0.087  -0.030   0.175   0.028   0.012  -0.022  -0.002  -0.181   0.049   0.123   0.054   0.038  -0.027   0.010   0.018
 -0.024   0.235  -0.093  -0.062   0.152   0.043   0.009  -0.021   0.067   0.247  -0.055   0.387   0.294   0.007   0.039  -0.005
 -0.002  -0.037  -0.069   0.005  -0.090   0.030  -0.006   0.029  -0.050   0.282  -0.004   0.224   0.223  -0.009   0.046  -0.000
  0.017   0.013  -0.147  -0.043  -0.000   0.035   0.021   0.001   0.225  -0.203   0.140  -0.029  -0.552   0.036  -0.035   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0442: real time      0.0443
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7598: real time      0.7599
    STRESS:  cpu time      1.0782: real time      1.0787
    FORCOR:  cpu time      0.0209: real time      0.0210
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4715.59105  4281.80981-14030.27949    -1.54663    -0.13047   292.77721
  Hartree  9608.10088  9073.86439 -6918.30000    -0.13292    -1.04842   130.53997
  E(xc)   -1031.11169 -1030.58487 -1034.84228    -0.00831     0.00676     0.98354
  Local  -19277.43313-18305.98716 16014.55965     1.62296     1.15948  -423.18673
  n-local  2083.11481  2082.51022  2096.86669     0.03855    -0.12757    -4.79518
  augment  -542.94656  -542.30566  -538.56922     0.00130    -0.00168    -0.39941
  Kinetic  3921.91023  3914.02183  3893.46232    -0.04605     0.56211     6.21883
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.06376   -12.96080    -3.39169    -0.07109     0.42020     2.13824
  in kB     -11.57489   -16.55161    -4.33137    -0.09079     0.53661     2.73064
  external pressure =      -10.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.601E+02 -.127E+03 0.612E+03   0.577E+02 0.124E+03 -.606E+03   0.206E+01 0.319E+01 -.507E+01   -.123E-01 -.192E-01 -.269E-01
   -.967E+02 -.240E+03 -.592E+03   0.936E+02 0.238E+03 0.587E+03   0.320E+01 0.206E+01 0.517E+01   -.349E-02 0.171E-01 -.492E-01
   0.903E+02 -.157E+03 -.240E+01   -.882E+02 0.158E+03 -.129E+01   -.204E+01 -.645E+00 0.369E+01   0.695E-02 0.174E-01 -.665E-01
   -.617E+02 0.128E+03 0.613E+03   0.594E+02 -.126E+03 -.607E+03   0.211E+01 -.321E+01 -.519E+01   0.341E-02 -.155E-01 -.229E-01
   -.947E+02 0.242E+03 -.589E+03   0.918E+02 -.240E+03 0.584E+03   0.296E+01 -.215E+01 0.514E+01   0.562E-02 -.221E-01 -.494E-02
   0.931E+02 0.162E+03 -.361E+01   -.909E+02 -.162E+03 -.127E+00   -.218E+01 0.487E+00 0.373E+01   -.496E-02 0.986E-02 -.366E-01
   0.220E+02 -.257E+02 0.669E+03   -.208E+02 0.247E+02 -.663E+03   -.127E+01 0.372E+00 -.501E+01   0.142E-02 0.371E-01 -.316E-01
   0.169E+01 0.552E+02 -.543E+03   -.233E+01 -.528E+02 0.539E+03   0.723E+00 -.246E+01 0.424E+01   -.715E-02 -.108E-01 -.285E-01
   0.206E+02 0.906E+01 -.884E+02   -.205E+02 -.850E+01 0.853E+02   -.917E-01 -.491E+00 0.296E+01   -.355E-02 -.840E-02 -.310E-01
   0.206E+02 0.244E+02 0.669E+03   -.195E+02 -.235E+02 -.663E+03   -.125E+01 -.467E+00 -.504E+01   0.377E-02 0.282E-01 -.252E-01
   0.109E+01 -.539E+02 -.542E+03   -.173E+01 0.515E+02 0.538E+03   0.690E+00 0.236E+01 0.414E+01   0.383E-02 0.125E-01 -.194E-01
   0.254E+02 -.145E+02 -.864E+02   -.252E+02 0.139E+02 0.833E+02   -.325E+00 0.628E+00 0.301E+01   0.154E-02 -.363E-01 -.250E-01
   0.138E+02 -.532E+02 0.352E+03   -.127E+02 0.540E+02 -.352E+03   -.846E+00 -.116E+01 -.765E+00   -.174E-01 -.223E-01 0.542E-02
   0.119E+02 -.882E+02 -.336E+03   -.126E+02 0.874E+02 0.336E+03   0.694E+00 0.849E+00 0.232E+00   -.293E-01 0.345E-01 -.324E-01
   0.548E+01 -.204E+01 0.199E+02   -.563E+01 0.190E+01 -.194E+02   0.178E+00 0.210E+00 -.585E+00   0.121E-01 0.181E-02 -.430E-01
   0.118E+02 0.515E+02 0.353E+03   -.108E+02 -.523E+02 -.353E+03   -.751E+00 0.112E+01 -.797E+00   0.209E-01 -.200E-01 0.132E-01
   0.116E+02 0.850E+02 -.340E+03   -.123E+02 -.842E+02 0.339E+03   0.774E+00 -.682E+00 0.241E+00   0.146E-01 -.216E-01 -.207E-01
   0.608E+01 0.920E+00 0.212E+02   -.621E+01 -.861E+00 -.208E+02   0.182E+00 -.898E-01 -.488E+00   -.113E-01 0.268E-01 -.482E-01
   0.520E+02 0.577E+02 0.343E+03   -.530E+02 -.572E+02 -.343E+03   0.145E+01 -.479E-02 0.167E+00   0.621E-02 -.111E-01 -.192E-01
   0.112E+03 0.131E+03 -.365E+03   -.112E+03 -.131E+03 0.365E+03   -.447E+00 -.151E+00 -.108E+00   -.515E-02 -.256E-02 0.111E-01
   -.251E+02 0.584E+02 0.393E+02   0.255E+02 -.589E+02 -.396E+02   -.308E+00 0.588E+00 0.286E+00   0.830E-02 0.930E-02 -.270E-01
   0.510E+02 -.561E+02 0.344E+03   -.520E+02 0.557E+02 -.344E+03   0.144E+01 -.645E-01 0.142E+00   0.124E-01 0.116E-01 0.143E-02
   0.112E+03 -.129E+03 -.365E+03   -.112E+03 0.129E+03 0.366E+03   -.464E+00 0.119E+00 -.298E-02   -.263E-01 -.206E-02 0.348E-02
   -.252E+02 -.584E+02 0.387E+02   0.256E+02 0.589E+02 -.389E+02   -.403E+00 -.503E+00 0.271E+00   -.952E-03 -.161E-01 -.841E-01
   -.507E+02 -.718E+02 -.778E+02   0.506E+02 0.711E+02 0.779E+02   0.166E+00 0.786E+00 -.543E-01   0.199E-01 0.168E-01 -.477E-01
   -.193E+02 -.544E+02 0.310E+03   0.203E+02 0.552E+02 -.310E+03   -.161E+01 -.149E+01 -.150E+01   -.226E-01 0.126E-02 -.168E-01
   -.796E+02 -.814E+02 -.347E+03   0.790E+02 0.812E+02 0.346E+03   0.610E+00 0.239E+00 0.236E+00   0.166E-01 -.171E-01 0.126E-01
   -.540E+02 0.740E+02 -.765E+02   0.538E+02 -.732E+02 0.766E+02   0.259E+00 -.772E+00 -.116E+00   -.886E-02 -.362E-01 -.195E-01
   -.191E+02 0.547E+02 0.310E+03   0.201E+02 -.556E+02 -.310E+03   -.162E+01 0.147E+01 -.148E+01   -.506E-02 0.298E-01 -.195E-01
   -.812E+02 0.793E+02 -.347E+03   0.806E+02 -.792E+02 0.347E+03   0.725E+00 -.360E-01 0.198E+00   0.369E-02 -.325E-02 0.924E-02
 -----------------------------------------------------------------------------------------------
   -.460E+01 -.837E-01 -.695E+01   0.000E+00 -.995E-13 -.455E-12   0.463E+01 0.945E-01 0.765E+01   -.169E-01 -.105E-01 -.689E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.276278      0.702183      0.575995
      1.70770      4.15102      4.45527         0.084993      0.071597     -0.048509
      5.57763      3.18416      2.27866         0.004190      0.002034     -0.062901
      5.59290     10.85131      0.43811        -0.263982     -0.738087      0.536572
      5.43092     11.15893      4.44654        -0.002471     -0.121200     -0.006725
      1.85804     12.14222      2.27985        -0.033575     -0.089063     -0.036671
      0.94817      0.63679      0.43811        -0.078247     -0.561159      0.656376
      0.51805      0.62005      4.34845         0.071616     -0.058822     -0.021922
      6.35224      7.14678      2.30351         0.001543      0.063201     -0.137677
      4.66562     14.69641      0.43811        -0.079387      0.539616      0.659134
      4.23695     14.68686      4.34730         0.053823      0.020259     -0.021951
      2.65158      8.16052      2.29820        -0.077946     -0.006181     -0.113762
      1.06958      7.21918      0.43811         0.260676     -0.392399     -0.054991
      0.86865      6.69852      4.15691         0.017156      0.031468     -0.014044
      6.10012      0.39525      2.39138         0.040314      0.068109     -0.129970
      4.78703      8.11402      0.43811         0.279649      0.364258     -0.055625
      4.57512      8.59362      4.18396         0.062446      0.031812     -0.057243
      2.38490     14.91514      2.37894         0.042920     -0.003737     -0.086083
      2.71433     10.43072      0.43811         0.474671      0.459861      0.221803
      2.95112     12.32477      4.96549         0.017934     -0.001048      0.026836
      4.67321     12.61389      2.26524         0.095581      0.045395     -0.025381
      6.43178      4.90248      0.43811         0.486313     -0.495790      0.219308
      6.66890      2.98849      4.95348         0.010021      0.001385      0.094484
      0.97162      2.70109      2.26974         0.029606     -0.004813     -0.053464
      3.60846      5.24995      2.57598         0.016288      0.018049     -0.009079
      3.75909      2.19525      0.43811        -0.673786     -0.627943     -0.942980
      2.85928      1.66229      5.34844         0.028032      0.022156     -0.056287
      7.31350     10.06790      2.57669         0.031195      0.002282     -0.023739
      0.04164     13.13795      0.43811        -0.696243      0.605761     -0.937873
     -0.87082     13.62748      5.36360         0.072949      0.050816     -0.093632
 -----------------------------------------------------------------------------------
    total drift:                                0.007613      0.000233      0.010127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.16706339 eV

  energy  without entropy=     -190.66295112  energy(sigma->0) =     -190.99902597
 
 d Force = 0.8388299E-02[ 0.747E-03, 0.160E-01]  d Energy = 0.8515658E-02-0.127E-03
 d Force =-0.6116354E+02[-0.614E+02,-0.609E+02]  d Ewald  =-0.6116368E+02 0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0254: real time      0.0254


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -9.06376     -0.07109      2.13824
     -0.07109    -12.96080      0.42020
      2.13824      0.42020     -3.39169
  FORCES: max atom, RMS     0.152172    0.079538
  FORCE total and by dimension    0.435646    0.137677
  Stress total and by dimension   16.466479   12.960797


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0056: real time      0.0073
    FEWALD:  cpu time      0.0004: real time      0.0006
    ORTHCH:  cpu time      0.1962: real time      0.1963
     LOOP+:  cpu time     67.1087: real time     67.3156


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0206
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.8672: real time      1.8678
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9381: real time      1.9389

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4343643E-01  (-0.7133569E+00)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.4719993 magnetization 

 Broyden mixing:
  rms(total) = 0.14011E+00    rms(broyden)= 0.14008E+00
  rms(prec ) = 0.14861E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11794.63170535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82502487
  PAW double counting   =     19594.87753341   -19263.53909484
  entropy T*S    EENTRO =        -0.49535226
  eigenvalues    EBANDS =     -2268.27404899
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.12363279 eV

  energy without entropy =     -190.62828053  energy(sigma->0) =     -190.95851537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7672: real time      2.7673
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0448: real time      0.0451
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8378: real time      2.8389

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.5323165E+00  (-0.2372980E+00)
 number of electron     252.0000015 magnetization 
 augmentation part      -27.8689295 magnetization 

 Broyden mixing:
  rms(total) = 0.22621E+01    rms(broyden)= 0.22619E+01
  rms(prec ) = 0.30969E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0226
  0.0226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11793.74692859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.81930070
  PAW double counting   =     19607.52279071   -19276.15460835
  entropy T*S    EENTRO =        -0.38757027
  eigenvalues    EBANDS =     -2269.82294386
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.65594929 eV

  energy without entropy =     -191.26837902  energy(sigma->0) =     -191.52675920


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1386: real time      3.1387
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2098: real time      3.2100

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.3491183E+00  (-0.3554699E+00)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.2776636 magnetization 

 Broyden mixing:
  rms(total) = 0.74118E+00    rms(broyden)= 0.74082E+00
  rms(prec ) = 0.10126E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0447
  0.0712  0.0183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11793.89334478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82561440
  PAW double counting   =     19607.79643229   -19276.47489511
  entropy T*S    EENTRO =        -0.46493687
  eigenvalues    EBANDS =     -2269.20971131
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.30683101 eV

  energy without entropy =     -190.84189414  energy(sigma->0) =     -191.15185205


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1720: real time      3.1728
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2427: real time      3.2435

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.6902181E-01  (-0.1216550E+00)
 number of electron     252.0000020 magnetization 
 augmentation part      -28.4798584 magnetization 

 Broyden mixing:
  rms(total) = 0.70033E+00    rms(broyden)= 0.70012E+00
  rms(prec ) = 0.97102E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0881
  0.2199  0.0244  0.0201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11794.62164294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82560774
  PAW double counting   =     19608.07348776   -19276.74547991
  entropy T*S    EENTRO =        -0.42961072
  eigenvalues    EBANDS =     -2268.45418149
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23780920 eV

  energy without entropy =     -190.80819848  energy(sigma->0) =     -191.09460563


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0877: real time      3.0879
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1580: real time      3.1581

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.1099395E+00  (-0.1567899E+00)
 number of electron     252.0000017 magnetization 
 augmentation part      -28.3873966 magnetization 

 Broyden mixing:
  rms(total) = 0.99970E+00    rms(broyden)= 0.99952E+00
  rms(prec ) = 0.13945E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1886
  0.6746  0.0362  0.0173  0.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.16079299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82795372
  PAW double counting   =     19608.42534732   -19277.10818807
  entropy T*S    EENTRO =        -0.40617434
  eigenvalues    EBANDS =     -2268.03990469
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.34774868 eV

  energy without entropy =     -190.94157434  energy(sigma->0) =     -191.21235723


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9168: real time      2.9386
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9870: real time      3.0089

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.9543881E-03  (-0.1535237E+00)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.4298443 magnetization 

 Broyden mixing:
  rms(total) = 0.95249E+00    rms(broyden)= 0.95230E+00
  rms(prec ) = 0.12564E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1816
  0.7905  0.0408  0.0332  0.0173  0.0261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.72219323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.84182030
  PAW double counting   =     19609.93234777   -19278.70649674
  entropy T*S    EENTRO =        -0.40456215
  eigenvalues    EBANDS =     -2267.40362940
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.34870307 eV

  energy without entropy =     -190.94414092  energy(sigma->0) =     -191.21384902


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0208
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0566: real time      3.0977
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1266: real time      3.1682

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.1238990E+00  (-0.9121960E-01)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5361850 magnetization 

 Broyden mixing:
  rms(total) = 0.47359E+00    rms(broyden)= 0.47338E+00
  rms(prec ) = 0.64434E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1586
  0.7999  0.0395  0.0395  0.0173  0.0296  0.0257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11796.10560984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.84551010
  PAW double counting   =     19610.47817632   -19279.28279902
  entropy T*S    EENTRO =        -0.44843748
  eigenvalues    EBANDS =     -2266.82565452
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22480406 eV

  energy without entropy =     -190.77636658  energy(sigma->0) =     -191.07532490


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9102: real time      2.9331
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9805: real time      3.0036

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.3245584E-01  (-0.3109360E-01)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.5360677 magnetization 

 Broyden mixing:
  rms(total) = 0.20312E+00    rms(broyden)= 0.20296E+00
  rms(prec ) = 0.27446E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1491
  0.7997  0.0914  0.0422  0.0422  0.0172  0.0254  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11796.15733260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.84450433
  PAW double counting   =     19610.51382192   -19279.30835946
  entropy T*S    EENTRO =        -0.48761436
  eigenvalues    EBANDS =     -2266.71137843
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.19234822 eV

  energy without entropy =     -190.70473386  energy(sigma->0) =     -191.02981010


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0209
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9353: real time      2.9368
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0060: real time      3.0075

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.6726346E-03  (-0.1667483E-01)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.5599094 magnetization 

 Broyden mixing:
  rms(total) = 0.20341E+00    rms(broyden)= 0.20332E+00
  rms(prec ) = 0.27471E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1627
  0.7226  0.3807  0.0487  0.0487  0.0341  0.0173  0.0266  0.0231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.91270555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.84240948
  PAW double counting   =     19610.42622325   -19279.20550388
  entropy T*S    EENTRO =        -0.46993023
  eigenvalues    EBANDS =     -2266.98752429
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.19302086 eV

  energy without entropy =     -190.72309062  energy(sigma->0) =     -191.03637744


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0198
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.8613: real time      2.8619
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9321: real time      2.9328

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.3167785E-02  (-0.1222050E-01)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4214908 magnetization 

 Broyden mixing:
  rms(total) = 0.27237E+00    rms(broyden)= 0.27232E+00
  rms(prec ) = 0.37442E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1528
  0.6822  0.4572  0.0512  0.0512  0.0339  0.0339  0.0173  0.0256  0.0231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.43621304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.83347314
  PAW double counting   =     19609.88063374   -19278.59567233
  entropy T*S    EENTRO =        -0.51916055
  eigenvalues    EBANDS =     -2267.47325997
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.19618864 eV

  energy without entropy =     -190.67702809  energy(sigma->0) =     -191.02313512


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9665: real time      3.0158
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0368: real time      3.0861

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.1185239E-01  (-0.6901034E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.4740775 magnetization 

 Broyden mixing:
  rms(total) = 0.10118E+00    rms(broyden)= 0.10110E+00
  rms(prec ) = 0.13278E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1452
  0.6489  0.4541  0.1131  0.0499  0.0499  0.0173  0.0375  0.0322  0.0262  0.0229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.23737717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.83214677
  PAW double counting   =     19609.81504488   -19278.51789519
  entropy T*S    EENTRO =        -0.49491574
  eigenvalues    EBANDS =     -2267.69535016
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18433625 eV

  energy without entropy =     -190.68942050  energy(sigma->0) =     -191.01936433


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9283: real time      2.9341
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9994: real time      3.0052

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.8695252E-03  (-0.3582864E-02)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4550760 magnetization 

 Broyden mixing:
  rms(total) = 0.12079E+00    rms(broyden)= 0.12076E+00
  rms(prec ) = 0.16018E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2404
  0.9250  0.9250  0.5153  0.0511  0.0488  0.0488  0.0173  0.0228  0.0259  0.0323
  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.26028801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.83141149
  PAW double counting   =     19609.86640350   -19278.56545906
  entropy T*S    EENTRO =        -0.50303128
  eigenvalues    EBANDS =     -2267.66825278
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18520577 eV

  energy without entropy =     -190.68217449  energy(sigma->0) =     -191.01752868


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0197
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8115: real time      2.8117
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8829: real time      2.8831

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1911554E-02  (-0.4681254E-02)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4428385 magnetization 

 Broyden mixing:
  rms(total) = 0.14419E+00    rms(broyden)= 0.14416E+00
  rms(prec ) = 0.18897E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2448
  1.0457  1.0457  0.5069  0.0555  0.0555  0.0489  0.0489  0.0173  0.0322  0.0322
  0.0228  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.29026491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82885536
  PAW double counting   =     19610.61307513   -19279.28563695
  entropy T*S    EENTRO =        -0.50112521
  eigenvalues    EBANDS =     -2267.66603113
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18711733 eV

  energy without entropy =     -190.68599211  energy(sigma->0) =     -191.02007559


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9780: real time      2.9786
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0493: real time      3.0499

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.4260512E-02  (-0.3668861E-02)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4508670 magnetization 

 Broyden mixing:
  rms(total) = 0.49799E-01    rms(broyden)= 0.49733E-01
  rms(prec ) = 0.63197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2858
  1.2572  1.2572  0.4329  0.4329  0.0602  0.0493  0.0493  0.0463  0.0173  0.0322
  0.0322  0.0228  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.29777228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82858916
  PAW double counting   =     19610.81036771   -19279.47816780
  entropy T*S    EENTRO =        -0.50103916
  eigenvalues    EBANDS =     -2267.65884481
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18285681 eV

  energy without entropy =     -190.68181765  energy(sigma->0) =     -191.01584376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7702: real time      2.7704
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8409: real time      2.8410

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.2803843E-02  (-0.2763441E-02)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4417277 magnetization 

 Broyden mixing:
  rms(total) = 0.11848E+00    rms(broyden)= 0.11846E+00
  rms(prec ) = 0.15488E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3144
  1.4880  1.4880  0.5180  0.5180  0.0587  0.0553  0.0495  0.0495  0.0173  0.0467
  0.0228  0.0259  0.0322  0.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.29529558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82772938
  PAW double counting   =     19611.08747872   -19279.74431593
  entropy T*S    EENTRO =        -0.50087055
  eigenvalues    EBANDS =     -2267.67439707
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18566066 eV

  energy without entropy =     -190.68479011  energy(sigma->0) =     -191.01870381


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7254: real time      2.7258
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7970: real time      2.7973

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.3068761E-02  (-0.2036467E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.4405793 magnetization 

 Broyden mixing:
  rms(total) = 0.37565E-01    rms(broyden)= 0.37522E-01
  rms(prec ) = 0.47555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3451
  1.6251  1.6251  0.5594  0.5594  0.4162  0.0611  0.0554  0.0492  0.0492  0.0173
  0.0457  0.0228  0.0259  0.0322  0.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.25011061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82748545
  PAW double counting   =     19611.48211243   -19280.12943812
  entropy T*S    EENTRO =        -0.50361318
  eigenvalues    EBANDS =     -2267.72303824
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18259190 eV

  energy without entropy =     -190.67897871  energy(sigma->0) =     -191.01472084


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7186: real time      2.7187
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7897: real time      2.7899

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.1915704E-02  (-0.1927349E-02)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4435858 magnetization 

 Broyden mixing:
  rms(total) = 0.10241E+00    rms(broyden)= 0.10239E+00
  rms(prec ) = 0.13288E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3676
  2.2019  1.4355  0.6619  0.6619  0.4784  0.0173  0.0228  0.0259  0.0322  0.0322
  0.0617  0.0492  0.0492  0.0463  0.0532  0.0511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.28271931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82818884
  PAW double counting   =     19611.81294093   -19280.45909818
  entropy T*S    EENTRO =        -0.50166421
  eigenvalues    EBANDS =     -2267.69616604
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18450760 eV

  energy without entropy =     -190.68284339  energy(sigma->0) =     -191.01728620


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7943: real time      2.7949
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8657: real time      2.8662

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.2014146E-02  (-0.1536009E-02)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.4465189 magnetization 

 Broyden mixing:
  rms(total) = 0.29873E-01    rms(broyden)= 0.29835E-01
  rms(prec ) = 0.37766E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4433
  3.2240  1.2742  0.7761  0.7761  0.5218  0.5218  0.0173  0.0228  0.0259  0.0322
  0.0322  0.0615  0.0492  0.0492  0.0555  0.0460  0.0502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.34208880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.82926541
  PAW double counting   =     19612.24536899   -19280.89101260
  entropy T*S    EENTRO =        -0.50415503
  eigenvalues    EBANDS =     -2267.63388180
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18249345 eV

  energy without entropy =     -190.67833843  energy(sigma->0) =     -191.01444178


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0201
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6395: real time      2.6409
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7116: real time      2.7130

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1676868E-03  (-0.3907589E-03)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.4493541 magnetization 

 Broyden mixing:
  rms(total) = 0.23383E-01    rms(broyden)= 0.23378E-01
  rms(prec ) = 0.31340E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5006
  3.9182  1.2401  0.8599  0.8599  0.5937  0.5937  0.5038  0.0173  0.0228  0.0259
  0.0322  0.0322  0.0615  0.0492  0.0492  0.0554  0.0460  0.0503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.40621700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.83091664
  PAW double counting   =     19612.89591659   -19281.53787438
  entropy T*S    EENTRO =        -0.50440088
  eigenvalues    EBANDS =     -2267.57501247
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18266114 eV

  energy without entropy =     -190.67826026  energy(sigma->0) =     -191.01452751


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0199
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.0021: real time      2.0022
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.0721: real time      2.0722

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.6130607E-04  (-0.1078533E-03)
 number of electron     252.0000019 magnetization 
 augmentation part      -28.4497695 magnetization 

 Broyden mixing:
  rms(total) = 0.26098E-01    rms(broyden)= 0.26096E-01
  rms(prec ) = 0.36042E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5608
  4.4227  1.1115  1.0714  1.0714  0.7126  0.7126  0.5558  0.5558  0.0173  0.0228
  0.0259  0.0322  0.0322  0.0615  0.0492  0.0492  0.0554  0.0460  0.0503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.42093003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.83178200
  PAW double counting   =     19613.29036720   -19281.92845917
  entropy T*S    EENTRO =        -0.50437191
  eigenvalues    EBANDS =     -2267.56512091
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18272245 eV

  energy without entropy =     -190.67835053  energy(sigma->0) =     -191.01459848


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0213
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9689: real time      1.9693
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0408: real time      2.0412

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1011014E-03  (-0.7466608E-04)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4526368 magnetization 

 Broyden mixing:
  rms(total) = 0.91257E-02    rms(broyden)= 0.91154E-02
  rms(prec ) = 0.12208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6047
  4.6975  1.3632  1.3632  0.9259  0.7923  0.7923  0.5948  0.5948  0.5276  0.0173
  0.0228  0.0259  0.0322  0.0322  0.0615  0.0492  0.0492  0.0554  0.0460  0.0503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.45582337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.83303578
  PAW double counting   =     19613.54371638   -19282.18193831
  entropy T*S    EENTRO =        -0.50318119
  eigenvalues    EBANDS =     -2267.53244101
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18262135 eV

  energy without entropy =     -190.67944016  energy(sigma->0) =     -191.01489428


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6608: real time      1.6611
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7316: real time      1.7319

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.9386822E-06  (-0.2287006E-04)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4544719 magnetization 

 Broyden mixing:
  rms(total) = 0.50971E-02    rms(broyden)= 0.50942E-02
  rms(prec ) = 0.64914E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  4.8131  1.5136  1.5136  0.9584  0.8608  0.8608  0.6497  0.6497  0.5292  0.5292
  0.0173  0.0228  0.0259  0.0322  0.0322  0.0615  0.0492  0.0492  0.0554  0.0460
  0.0503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.47397871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.83364111
  PAW double counting   =     19613.68701013   -19282.32658642
  entropy T*S    EENTRO =        -0.50270860
  eigenvalues    EBANDS =     -2267.51401017
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18262228 eV

  energy without entropy =     -190.67991368  energy(sigma->0) =     -191.01505275


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6249: real time      1.6250
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6510: real time      1.6511

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3489600E-05  (-0.7176146E-05)
 number of electron     252.0000018 magnetization 
 augmentation part      -28.4544719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -5001.05888084
  -Hartree energ DENC   =    -11795.47817994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.83384408
  PAW double counting   =     19613.78346639   -19282.42428243
  entropy T*S    EENTRO =        -0.50245784
  eigenvalues    EBANDS =     -2267.50901942
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18261880 eV

  energy without entropy =     -190.68016095  energy(sigma->0) =     -191.01513285


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8679       2 -81.8634       3 -81.8151       4 -81.8669       5 -81.8629
       6 -81.8147       7 -81.7717       8 -81.7793       9 -81.8493      10 -81.7727
      11 -81.7760      12 -81.8481      13 -88.5456      14 -88.5962      15 -89.6208
      16 -88.5504      17 -88.5895      18 -89.6195      19 -88.5141      20 -88.6630
      21 -89.5361      22 -88.5225      23 -88.6630      24 -89.5388      25 -89.1492
      26 -88.9611      27 -88.7524      28 -89.1428      29 -88.9539      30 -88.7503
 
 
 
 E-fermi :   2.5981     XC(G=0):  -6.7927     alpha+bet : -7.7536

 Fermi energy:         2.5981052171

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6376      2.00000
      2     -32.6293      2.00000
      3     -32.6206      2.00000
      4     -32.5977      2.00000
      5     -32.5254      2.00000
      6     -32.5199      2.00000
      7     -32.3630      2.00000
      8     -32.3273      2.00000
      9     -32.2910      2.00000
     10     -32.2893      2.00000
     11     -32.2614      2.00000
     12     -32.2200      2.00000
     13     -16.0591      2.00000
     14     -15.9741      2.00000
     15     -15.9594      2.00000
     16     -15.9119      2.00000
     17     -15.7798      2.00000
     18     -15.7335      2.00000
     19     -15.7284      2.00000
     20     -15.7179      2.00000
     21     -15.6692      2.00000
     22     -15.6602      2.00000
     23     -15.6404      2.00000
     24     -15.5878      2.00000
     25     -15.5613      2.00000
     26     -15.5445      2.00000
     27     -15.5112      2.00000
     28     -15.4649      2.00000
     29     -15.4475      2.00000
     30     -15.4388      2.00000
     31     -15.4151      2.00000
     32     -15.4130      2.00000
     33     -15.3234      2.00000
     34     -15.3135      2.00000
     35     -15.3021      2.00000
     36     -15.2871      2.00000
     37     -15.2566      2.00000
     38     -15.2394      2.00000
     39     -15.2237      2.00000
     40     -15.2094      2.00000
     41     -15.1936      2.00000
     42     -15.1685      2.00000
     43     -15.1616      2.00000
     44     -15.1127      2.00000
     45     -15.0606      2.00000
     46     -15.0115      2.00000
     47     -15.0084      2.00000
     48     -14.8618      2.00000
     49     -10.5689      2.00000
     50     -10.3537      2.00000
     51     -10.2860      2.00000
     52     -10.2011      2.00000
     53      -9.9808      2.00000
     54      -9.8647      2.00000
     55      -9.6956      2.00000
     56      -9.6808      2.00000
     57      -9.6742      2.00000
     58      -9.5440      2.00000
     59      -9.5096      2.00000
     60      -9.3100      2.00000
     61      -9.2943      2.00000
     62      -9.2779      2.00000
     63      -9.1238      2.00000
     64      -9.1111      2.00000
     65      -8.9052      2.00000
     66      -8.8598      2.00000
     67      -2.4823      2.00000
     68      -2.3874      2.00000
     69      -2.2272      2.00000
     70      -2.1251      2.00000
     71      -2.0575      2.00000
     72      -1.8916      2.00000
     73      -1.7874      2.00000
     74      -1.6750      2.00000
     75      -1.6427      2.00000
     76      -1.6372      2.00000
     77      -1.4699      2.00000
     78      -1.4188      2.00000
     79      -1.3092      2.00000
     80      -1.1407      2.00000
     81      -1.1115      2.00000
     82      -1.0837      2.00000
     83      -1.0627      2.00000
     84      -0.9814      2.00000
     85      -0.9728      2.00000
     86      -0.9313      2.00000
     87      -0.8265      2.00000
     88      -0.7554      2.00000
     89      -0.7304      2.00000
     90      -0.6771      2.00000
     91      -0.6141      2.00000
     92      -0.5777      2.00000
     93      -0.5537      2.00000
     94      -0.4611      2.00000
     95      -0.4432      2.00000
     96      -0.3957      2.00000
     97      -0.3241      2.00000
     98      -0.2353      2.00000
     99      -0.2265      2.00000
    100      -0.1882      2.00000
    101      -0.1381      2.00000
    102      -0.0986      2.00000
    103       0.0757      2.00000
    104       0.0964      2.00000
    105       0.1280      2.00000
    106       0.1388      2.00000
    107       0.1694      2.00000
    108       0.1737      2.00000
    109       0.1965      2.00000
    110       0.2545      2.00000
    111       0.3122      2.00000
    112       0.3475      2.00000
    113       0.4430      2.00000
    114       0.4564      2.00000
    115       0.5316      2.00000
    116       0.5984      2.00000
    117       0.7415      2.00000
    118       0.7879      2.00000
    119       1.1767      2.00000
    120       1.2519      2.00000
    121       2.3091      2.06004
    122       2.5486      1.40471
    123       2.5545      1.35931
    124       2.6097      0.90176
    125       2.6110      0.89145
    126       2.6392      0.65994
    127       2.6540      0.54658
    128       2.6554      0.53629
    129       2.6572      0.52309
    130       2.6645      0.47124
    131       2.6880      0.31789
    132       2.6903      0.30434
    133       2.6921      0.29383
    134       2.7003      0.24809
    135       2.7025      0.23636
    136       2.7091      0.20233
    137       2.7106      0.19503
    138       2.7152      0.17300
    139       2.7222      0.14188
    140       2.7244      0.13292
    141       2.7354      0.08978
    142       2.7359      0.08808
    143       2.7419      0.06733
    144       2.7426      0.06509
    145       2.7501      0.04177
    146       2.7533      0.03259
    147       2.7616      0.01124
    148       2.7632      0.00752
    149       2.7724     -0.01228
    150       2.7733     -0.01394
    151       2.7769     -0.02066
    152       2.7801     -0.02625

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6351      2.00000
      2     -32.6294      2.00000
      3     -32.6188      2.00000
      4     -32.6021      2.00000
      5     -32.5255      2.00000
      6     -32.5199      2.00000
      7     -32.3583      2.00000
      8     -32.3322      2.00000
      9     -32.2910      2.00000
     10     -32.2894      2.00000
     11     -32.2556      2.00000
     12     -32.2262      2.00000
     13     -16.0460      2.00000
     14     -15.9895      2.00000
     15     -15.9473      2.00000
     16     -15.9232      2.00000
     17     -15.7627      2.00000
     18     -15.7194      2.00000
     19     -15.7185      2.00000
     20     -15.6974      2.00000
     21     -15.6736      2.00000
     22     -15.6135      2.00000
     23     -15.6013      2.00000
     24     -15.5963      2.00000
     25     -15.5598      2.00000
     26     -15.5425      2.00000
     27     -15.5211      2.00000
     28     -15.4628      2.00000
     29     -15.4503      2.00000
     30     -15.4420      2.00000
     31     -15.4152      2.00000
     32     -15.3915      2.00000
     33     -15.3398      2.00000
     34     -15.3135      2.00000
     35     -15.2996      2.00000
     36     -15.2917      2.00000
     37     -15.2635      2.00000
     38     -15.2542      2.00000
     39     -15.2306      2.00000
     40     -15.2164      2.00000
     41     -15.2051      2.00000
     42     -15.1741      2.00000
     43     -15.1460      2.00000
     44     -15.1215      2.00000
     45     -15.0825      2.00000
     46     -15.0464      2.00000
     47     -15.0090      2.00000
     48     -14.9210      2.00000
     49     -10.4972      2.00000
     50     -10.3504      2.00000
     51     -10.2602      2.00000
     52     -10.2012      2.00000
     53      -9.9608      2.00000
     54      -9.8791      2.00000
     55      -9.7033      2.00000
     56      -9.6791      2.00000
     57      -9.6440      2.00000
     58      -9.5211      2.00000
     59      -9.4679      2.00000
     60      -9.3463      2.00000
     61      -9.3049      2.00000
     62      -9.2804      2.00000
     63      -9.1539      2.00000
     64      -9.1444      2.00000
     65      -8.9206      2.00000
     66      -8.8918      2.00000
     67      -2.4689      2.00000
     68      -2.4593      2.00000
     69      -2.1575      2.00000
     70      -2.1135      2.00000
     71      -2.0609      2.00000
     72      -1.8642      2.00000
     73      -1.8288      2.00000
     74      -1.7271      2.00000
     75      -1.6745      2.00000
     76      -1.6076      2.00000
     77      -1.4766      2.00000
     78      -1.3947      2.00000
     79      -1.2835      2.00000
     80      -1.2271      2.00000
     81      -1.1716      2.00000
     82      -1.1274      2.00000
     83      -1.0865      2.00000
     84      -1.0689      2.00000
     85      -0.9263      2.00000
     86      -0.8857      2.00000
     87      -0.7825      2.00000
     88      -0.7721      2.00000
     89      -0.7235      2.00000
     90      -0.7130      2.00000
     91      -0.6707      2.00000
     92      -0.6209      2.00000
     93      -0.5184      2.00000
     94      -0.5019      2.00000
     95      -0.3850      2.00000
     96      -0.3718      2.00000
     97      -0.2861      2.00000
     98      -0.2305      2.00000
     99      -0.2061      2.00000
    100      -0.1656      2.00000
    101      -0.0989      2.00000
    102      -0.0732      2.00000
    103      -0.0444      2.00000
    104       0.0089      2.00000
    105       0.0991      2.00000
    106       0.1036      2.00000
    107       0.1109      2.00000
    108       0.1786      2.00000
    109       0.2317      2.00000
    110       0.2796      2.00000
    111       0.3008      2.00000
    112       0.3975      2.00000
    113       0.4706      2.00000
    114       0.5344      2.00000
    115       0.6527      2.00000
    116       0.6600      2.00000
    117       0.7412      2.00000
    118       0.8443      2.00000
    119       1.1354      2.00000
    120       1.2117      2.00000
    121       2.4017      2.04635
    122       2.5360      1.49833
    123       2.5450      1.43233
    124       2.6145      0.86196
    125       2.6178      0.83432
    126       2.6372      0.67580
    127       2.6490      0.58452
    128       2.6529      0.55521
    129       2.6559      0.53301
    130       2.6730      0.41245
    131       2.6828      0.34944
    132       2.6882      0.31636
    133       2.6991      0.25461
    134       2.6996      0.25176
    135       2.7059      0.21863
    136       2.7112      0.19206
    137       2.7117      0.18976
    138       2.7180      0.16032
    139       2.7195      0.15362
    140       2.7228      0.13930
    141       2.7319      0.10286
    142       2.7345      0.09331
    143       2.7427      0.06472
    144       2.7455      0.05582
    145       2.7459      0.05448
    146       2.7491      0.04475
    147       2.7587      0.01850
    148       2.7612      0.01231
    149       2.7646      0.00411
    150       2.7650      0.00319
    151       2.7731     -0.01371
    152       2.7815     -0.02841

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6325      2.00000
      2     -32.6294      2.00000
      3     -32.6122      2.00000
      4     -32.6110      2.00000
      5     -32.5254      2.00000
      6     -32.5199      2.00000
      7     -32.3505      2.00000
      8     -32.3401      2.00000
      9     -32.2910      2.00000
     10     -32.2894      2.00000
     11     -32.2418      2.00000
     12     -32.2402      2.00000
     13     -16.0192      2.00000
     14     -16.0167      2.00000
     15     -15.9365      2.00000
     16     -15.9332      2.00000
     17     -15.7330      2.00000
     18     -15.7307      2.00000
     19     -15.6969      2.00000
     20     -15.6951      2.00000
     21     -15.6150      2.00000
     22     -15.6145      2.00000
     23     -15.6005      2.00000
     24     -15.5971      2.00000
     25     -15.5393      2.00000
     26     -15.5373      2.00000
     27     -15.4691      2.00000
     28     -15.4662      2.00000
     29     -15.4539      2.00000
     30     -15.4470      2.00000
     31     -15.4056      2.00000
     32     -15.4038      2.00000
     33     -15.3395      2.00000
     34     -15.3370      2.00000
     35     -15.2910      2.00000
     36     -15.2895      2.00000
     37     -15.2823      2.00000
     38     -15.2759      2.00000
     39     -15.2297      2.00000
     40     -15.2266      2.00000
     41     -15.1938      2.00000
     42     -15.1906      2.00000
     43     -15.1350      2.00000
     44     -15.1316      2.00000
     45     -15.1080      2.00000
     46     -15.1040      2.00000
     47     -14.9909      2.00000
     48     -14.9895      2.00000
     49     -10.3851      2.00000
     50     -10.3830      2.00000
     51     -10.2198      2.00000
     52     -10.2184      2.00000
     53      -9.9150      2.00000
     54      -9.9082      2.00000
     55      -9.7090      2.00000
     56      -9.7036      2.00000
     57      -9.5445      2.00000
     58      -9.5429      2.00000
     59      -9.4187      2.00000
     60      -9.4175      2.00000
     61      -9.2506      2.00000
     62      -9.2489      2.00000
     63      -9.2286      2.00000
     64      -9.2268      2.00000
     65      -8.9269      2.00000
     66      -8.9242      2.00000
     67      -2.4794      2.00000
     68      -2.4788      2.00000
     69      -2.0984      2.00000
     70      -2.0971      2.00000
     71      -1.9946      2.00000
     72      -1.9894      2.00000
     73      -1.8325      2.00000
     74      -1.8296      2.00000
     75      -1.5568      2.00000
     76      -1.5533      2.00000
     77      -1.4922      2.00000
     78      -1.4847      2.00000
     79      -1.3164      2.00000
     80      -1.3105      2.00000
     81      -1.1500      2.00000
     82      -1.1457      2.00000
     83      -1.0885      2.00000
     84      -1.0855      2.00000
     85      -0.9324      2.00000
     86      -0.9234      2.00000
     87      -0.8504      2.00000
     88      -0.8483      2.00000
     89      -0.6719      2.00000
     90      -0.6661      2.00000
     91      -0.6244      2.00000
     92      -0.6203      2.00000
     93      -0.5057      2.00000
     94      -0.4982      2.00000
     95      -0.3821      2.00000
     96      -0.3761      2.00000
     97      -0.2846      2.00000
     98      -0.2823      2.00000
     99      -0.1648      2.00000
    100      -0.1615      2.00000
    101      -0.0760      2.00000
    102      -0.0722      2.00000
    103      -0.0219      2.00000
    104      -0.0144      2.00000
    105       0.0563      2.00000
    106       0.0606      2.00000
    107       0.1534      2.00000
    108       0.1567      2.00000
    109       0.2156      2.00000
    110       0.2212      2.00000
    111       0.3841      2.00000
    112       0.3859      2.00000
    113       0.5596      2.00000
    114       0.5678      2.00000
    115       0.6946      2.00000
    116       0.7000      2.00000
    117       0.8309      2.00000
    118       0.8371      2.00000
    119       1.1380      2.00000
    120       1.1403      2.00000
    121       2.4917      1.77417
    122       2.4950      1.75698
    123       2.5802      1.15117
    124       2.5812      1.14243
    125       2.6324      0.71465
    126       2.6329      0.71074
    127       2.6497      0.57922
    128       2.6509      0.56982
    129       2.6682      0.44498
    130       2.6686      0.44242
    131       2.6774      0.38406
    132       2.6782      0.37896
    133       2.6951      0.27626
    134       2.6952      0.27572
    135       2.7023      0.23734
    136       2.7027      0.23521
    137       2.7165      0.16720
    138       2.7173      0.16377
    139       2.7324      0.10097
    140       2.7326      0.10018
    141       2.7348      0.09193
    142       2.7354      0.08986
    143       2.7418      0.06776
    144       2.7421      0.06672
    145       2.7478      0.04875
    146       2.7482      0.04749
    147       2.7526      0.03478
    148       2.7529      0.03381
    149       2.7596      0.01622
    150       2.7604      0.01404
    151       2.7737     -0.01488
    152       2.7757     -0.01860

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6375      2.00000
      2     -32.6293      2.00000
      3     -32.6205      2.00000
      4     -32.5978      2.00000
      5     -32.5254      2.00000
      6     -32.5199      2.00000
      7     -32.3629      2.00000
      8     -32.3274      2.00000
      9     -32.2911      2.00000
     10     -32.2892      2.00000
     11     -32.2615      2.00000
     12     -32.2200      2.00000
     13     -16.0593      2.00000
     14     -15.9737      2.00000
     15     -15.9587      2.00000
     16     -15.9113      2.00000
     17     -15.7552      2.00000
     18     -15.7537      2.00000
     19     -15.7227      2.00000
     20     -15.7168      2.00000
     21     -15.7007      2.00000
     22     -15.6518      2.00000
     23     -15.6495      2.00000
     24     -15.5965      2.00000
     25     -15.5284      2.00000
     26     -15.5261      2.00000
     27     -15.4986      2.00000
     28     -15.4730      2.00000
     29     -15.4574      2.00000
     30     -15.4463      2.00000
     31     -15.4389      2.00000
     32     -15.4178      2.00000
     33     -15.3403      2.00000
     34     -15.2934      2.00000
     35     -15.2913      2.00000
     36     -15.2892      2.00000
     37     -15.2574      2.00000
     38     -15.2394      2.00000
     39     -15.2147      2.00000
     40     -15.2090      2.00000
     41     -15.1930      2.00000
     42     -15.1690      2.00000
     43     -15.1475      2.00000
     44     -15.1195      2.00000
     45     -15.0439      2.00000
     46     -15.0284      2.00000
     47     -15.0179      2.00000
     48     -14.8618      2.00000
     49     -10.5404      2.00000
     50     -10.3883      2.00000
     51     -10.2912      2.00000
     52     -10.1995      2.00000
     53      -9.9827      2.00000
     54      -9.8601      2.00000
     55      -9.7363      2.00000
     56      -9.6874      2.00000
     57      -9.6073      2.00000
     58      -9.5793      2.00000
     59      -9.4524      2.00000
     60      -9.3164      2.00000
     61      -9.3128      2.00000
     62      -9.2861      2.00000
     63      -9.1428      2.00000
     64      -9.0920      2.00000
     65      -8.8996      2.00000
     66      -8.8670      2.00000
     67      -2.4848      2.00000
     68      -2.3864      2.00000
     69      -2.2214      2.00000
     70      -2.1238      2.00000
     71      -2.0368      2.00000
     72      -1.8966      2.00000
     73      -1.7900      2.00000
     74      -1.7543      2.00000
     75      -1.6420      2.00000
     76      -1.5105      2.00000
     77      -1.4330      2.00000
     78      -1.3695      2.00000
     79      -1.3322      2.00000
     80      -1.3109      2.00000
     81      -1.1269      2.00000
     82      -1.0742      2.00000
     83      -1.0648      2.00000
     84      -1.0485      2.00000
     85      -1.0063      2.00000
     86      -0.9125      2.00000
     87      -0.8156      2.00000
     88      -0.7454      2.00000
     89      -0.7258      2.00000
     90      -0.6409      2.00000
     91      -0.6312      2.00000
     92      -0.5741      2.00000
     93      -0.5204      2.00000
     94      -0.5060      2.00000
     95      -0.3578      2.00000
     96      -0.3325      2.00000
     97      -0.3239      2.00000
     98      -0.2912      2.00000
     99      -0.2053      2.00000
    100      -0.1730      2.00000
    101      -0.1029      2.00000
    102      -0.0096      2.00000
    103       0.0217      2.00000
    104       0.0366      2.00000
    105       0.1063      2.00000
    106       0.1218      2.00000
    107       0.1889      2.00000
    108       0.1957      2.00000
    109       0.2122      2.00000
    110       0.2498      2.00000
    111       0.2698      2.00000
    112       0.2992      2.00000
    113       0.4296      2.00000
    114       0.4845      2.00000
    115       0.5373      2.00000
    116       0.6252      2.00000
    117       0.7445      2.00000
    118       0.7759      2.00000
    119       1.1944      2.00000
    120       1.2206      2.00000
    121       2.3100      2.06041
    122       2.5486      1.40473
    123       2.5506      1.38945
    124       2.6110      0.89145
    125       2.6137      0.86878
    126       2.6440      0.62278
    127       2.6529      0.55535
    128       2.6563      0.53007
    129       2.6604      0.50027
    130       2.6769      0.38695
    131       2.6801      0.36643
    132       2.6892      0.31056
    133       2.6913      0.29826
    134       2.6958      0.27268
    135       2.7045      0.22566
    136       2.7092      0.20212
    137       2.7128      0.18430
    138       2.7143      0.17762
    139       2.7250      0.13041
    140       2.7279      0.11860
    141       2.7319      0.10283
    142       2.7351      0.09104
    143       2.7444      0.05921
    144       2.7454      0.05610
    145       2.7494      0.04381
    146       2.7543      0.02994
    147       2.7619      0.01060
    148       2.7637      0.00620
    149       2.7693     -0.00597
    150       2.7734     -0.01428
    151       2.7746     -0.01646
    152       2.7802     -0.02627

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6350      2.00000
      2     -32.6294      2.00000
      3     -32.6187      2.00000
      4     -32.6021      2.00000
      5     -32.5254      2.00000
      6     -32.5199      2.00000
      7     -32.3583      2.00000
      8     -32.3321      2.00000
      9     -32.2911      2.00000
     10     -32.2893      2.00000
     11     -32.2556      2.00000
     12     -32.2262      2.00000
     13     -16.0460      2.00000
     14     -15.9895      2.00000
     15     -15.9463      2.00000
     16     -15.9230      2.00000
     17     -15.7448      2.00000
     18     -15.7432      2.00000
     19     -15.7146      2.00000
     20     -15.6864      2.00000
     21     -15.6638      2.00000
     22     -15.6457      2.00000
     23     -15.6200      2.00000
     24     -15.5889      2.00000
     25     -15.5623      2.00000
     26     -15.5218      2.00000
     27     -15.5092      2.00000
     28     -15.4561      2.00000
     29     -15.4524      2.00000
     30     -15.4401      2.00000
     31     -15.4310      2.00000
     32     -15.4018      2.00000
     33     -15.3309      2.00000
     34     -15.3292      2.00000
     35     -15.2897      2.00000
     36     -15.2861      2.00000
     37     -15.2645      2.00000
     38     -15.2504      2.00000
     39     -15.2225      2.00000
     40     -15.2172      2.00000
     41     -15.2004      2.00000
     42     -15.1801      2.00000
     43     -15.1318      2.00000
     44     -15.1276      2.00000
     45     -15.0828      2.00000
     46     -15.0565      2.00000
     47     -15.0117      2.00000
     48     -14.9208      2.00000
     49     -10.4784      2.00000
     50     -10.3685      2.00000
     51     -10.2640      2.00000
     52     -10.2003      2.00000
     53      -9.9629      2.00000
     54      -9.8875      2.00000
     55      -9.7107      2.00000
     56      -9.6912      2.00000
     57      -9.5964      2.00000
     58      -9.5564      2.00000
     59      -9.4038      2.00000
     60      -9.3583      2.00000
     61      -9.3297      2.00000
     62      -9.2908      2.00000
     63      -9.1679      2.00000
     64      -9.1238      2.00000
     65      -8.9180      2.00000
     66      -8.8977      2.00000
     67      -2.4772      2.00000
     68      -2.4511      2.00000
     69      -2.1462      2.00000
     70      -2.1167      2.00000
     71      -2.0505      2.00000
     72      -1.8711      2.00000
     73      -1.8224      2.00000
     74      -1.7945      2.00000
     75      -1.6761      2.00000
     76      -1.5243      2.00000
     77      -1.4480      2.00000
     78      -1.3645      2.00000
     79      -1.3014      2.00000
     80      -1.2967      2.00000
     81      -1.1838      2.00000
     82      -1.1744      2.00000
     83      -1.0437      2.00000
     84      -1.0115      2.00000
     85      -0.9884      2.00000
     86      -0.9420      2.00000
     87      -0.7973      2.00000
     88      -0.7805      2.00000
     89      -0.7311      2.00000
     90      -0.6830      2.00000
     91      -0.6290      2.00000
     92      -0.6032      2.00000
     93      -0.5120      2.00000
     94      -0.4877      2.00000
     95      -0.3678      2.00000
     96      -0.3260      2.00000
     97      -0.3054      2.00000
     98      -0.2828      2.00000
     99      -0.2051      2.00000
    100      -0.1843      2.00000
    101      -0.1568      2.00000
    102      -0.0643      2.00000
    103       0.0091      2.00000
    104       0.0554      2.00000
    105       0.0611      2.00000
    106       0.1246      2.00000
    107       0.1699      2.00000
    108       0.2291      2.00000
    109       0.2392      2.00000
    110       0.2607      2.00000
    111       0.2919      2.00000
    112       0.3392      2.00000
    113       0.4609      2.00000
    114       0.4669      2.00000
    115       0.6568      2.00000
    116       0.6623      2.00000
    117       0.7414      2.00000
    118       0.8475      2.00000
    119       1.1621      2.00000
    120       1.2079      2.00000
    121       2.4030      2.04485
    122       2.5373      1.48891
    123       2.5447      1.43490
    124       2.6105      0.89543
    125       2.6193      0.82145
    126       2.6350      0.69345
    127       2.6501      0.57640
    128       2.6579      0.51811
    129       2.6591      0.50967
    130       2.6815      0.35796
    131       2.6826      0.35096
    132       2.6860      0.32963
    133       2.6941      0.28207
    134       2.7015      0.24153
    135       2.7029      0.23425
    136       2.7119      0.18872
    137       2.7127      0.18500
    138       2.7190      0.15588
    139       2.7208      0.14800
    140       2.7287      0.11533
    141       2.7295      0.11203
    142       2.7373      0.08298
    143       2.7402      0.07288
    144       2.7451      0.05695
    145       2.7503      0.04116
    146       2.7530      0.03364
    147       2.7544      0.02974
    148       2.7568      0.02331
    149       2.7645      0.00433
    150       2.7677     -0.00259
    151       2.7708     -0.00903
    152       2.7805     -0.02676

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6325      2.00000
      2     -32.6294      2.00000
      3     -32.6122      2.00000
      4     -32.6109      2.00000
      5     -32.5254      2.00000
      6     -32.5198      2.00000
      7     -32.3504      2.00000
      8     -32.3400      2.00000
      9     -32.2910      2.00000
     10     -32.2893      2.00000
     11     -32.2417      2.00000
     12     -32.2402      2.00000
     13     -16.0192      2.00000
     14     -16.0166      2.00000
     15     -15.9361      2.00000
     16     -15.9329      2.00000
     17     -15.7311      2.00000
     18     -15.7289      2.00000
     19     -15.6928      2.00000
     20     -15.6912      2.00000
     21     -15.6207      2.00000
     22     -15.6195      2.00000
     23     -15.5980      2.00000
     24     -15.5951      2.00000
     25     -15.5586      2.00000
     26     -15.5558      2.00000
     27     -15.4600      2.00000
     28     -15.4557      2.00000
     29     -15.4429      2.00000
     30     -15.4405      2.00000
     31     -15.4146      2.00000
     32     -15.4113      2.00000
     33     -15.3288      2.00000
     34     -15.3265      2.00000
     35     -15.2895      2.00000
     36     -15.2889      2.00000
     37     -15.2783      2.00000
     38     -15.2743      2.00000
     39     -15.2359      2.00000
     40     -15.2323      2.00000
     41     -15.1958      2.00000
     42     -15.1933      2.00000
     43     -15.1289      2.00000
     44     -15.1286      2.00000
     45     -15.1129      2.00000
     46     -15.1076      2.00000
     47     -14.9918      2.00000
     48     -14.9903      2.00000
     49     -10.3837      2.00000
     50     -10.3818      2.00000
     51     -10.2202      2.00000
     52     -10.2188      2.00000
     53      -9.9186      2.00000
     54      -9.9120      2.00000
     55      -9.7102      2.00000
     56      -9.7050      2.00000
     57      -9.5399      2.00000
     58      -9.5387      2.00000
     59      -9.4033      2.00000
     60      -9.4021      2.00000
     61      -9.2994      2.00000
     62      -9.2976      2.00000
     63      -9.1916      2.00000
     64      -9.1914      2.00000
     65      -8.9300      2.00000
     66      -8.9274      2.00000
     67      -2.4795      2.00000
     68      -2.4789      2.00000
     69      -2.1180      2.00000
     70      -2.1170      2.00000
     71      -1.9772      2.00000
     72      -1.9716      2.00000
     73      -1.8222      2.00000
     74      -1.8190      2.00000
     75      -1.5895      2.00000
     76      -1.5875      2.00000
     77      -1.4251      2.00000
     78      -1.4217      2.00000
     79      -1.3381      2.00000
     80      -1.3349      2.00000
     81      -1.1943      2.00000
     82      -1.1905      2.00000
     83      -1.0032      2.00000
     84      -1.0014      2.00000
     85      -0.9436      2.00000
     86      -0.9399      2.00000
     87      -0.8879      2.00000
     88      -0.8829      2.00000
     89      -0.7695      2.00000
     90      -0.7620      2.00000
     91      -0.5572      2.00000
     92      -0.5538      2.00000
     93      -0.4465      2.00000
     94      -0.4400      2.00000
     95      -0.4267      2.00000
     96      -0.4254      2.00000
     97      -0.2313      2.00000
     98      -0.2277      2.00000
     99      -0.2117      2.00000
    100      -0.2095      2.00000
    101      -0.0963      2.00000
    102      -0.0931      2.00000
    103      -0.0095      2.00000
    104      -0.0065      2.00000
    105       0.0828      2.00000
    106       0.0861      2.00000
    107       0.1079      2.00000
    108       0.1115      2.00000
    109       0.3047      2.00000
    110       0.3129      2.00000
    111       0.3834      2.00000
    112       0.3863      2.00000
    113       0.4870      2.00000
    114       0.4909      2.00000
    115       0.6961      2.00000
    116       0.7009      2.00000
    117       0.8393      2.00000
    118       0.8463      2.00000
    119       1.1476      2.00000
    120       1.1490      2.00000
    121       2.4947      1.75873
    122       2.4982      1.73994
    123       2.5776      1.17270
    124       2.5786      1.16460
    125       2.6346      0.69652
    126       2.6357      0.68772
    127       2.6469      0.60022
    128       2.6485      0.58805
    129       2.6674      0.45053
    130       2.6683      0.44449
    131       2.6783      0.37784
    132       2.6787      0.37549
    133       2.6961      0.27099
    134       2.6969      0.26621
    135       2.7019      0.23956
    136       2.7021      0.23807
    137       2.7206      0.14899
    138       2.7208      0.14791
    139       2.7294      0.11269
    140       2.7300      0.11000
    141       2.7391      0.07668
    142       2.7397      0.07482
    143       2.7435      0.06213
    144       2.7439      0.06076
    145       2.7475      0.04962
    146       2.7477      0.04883
    147       2.7521      0.03597
    148       2.7528      0.03413
    149       2.7603      0.01433
    150       2.7611      0.01250
    151       2.7746     -0.01654
    152       2.7760     -0.01902


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.377 -18.250   0.059  -0.114   0.047  -0.037   0.068  -0.028
-18.250   9.383  -0.029   0.055  -0.022   0.022  -0.042   0.017
  0.059  -0.029  13.403   0.000   0.002  -6.391  -0.000  -0.001
 -0.114   0.055   0.000  13.395  -0.000  -0.000  -6.372  -0.002
  0.047  -0.022   0.002  -0.000  13.392  -0.001  -0.002  -6.377
 -0.037   0.022  -6.391  -0.000  -0.001  14.265   0.001   0.003
  0.068  -0.042  -0.000  -6.372  -0.002   0.001  14.247   0.002
 -0.028   0.017  -0.001  -0.002  -6.377   0.003   0.002  14.248
  0.003   0.000   0.017  -0.001   0.018  -0.008   0.000  -0.009
  0.001   0.000  -0.035   0.019  -0.001   0.015  -0.010   0.000
 -0.000   0.000  -0.011  -0.044  -0.010   0.006   0.018   0.004
 -0.000   0.000  -0.001   0.014  -0.036   0.000  -0.007   0.015
 -0.004   0.001  -0.020  -0.001   0.014   0.010   0.000  -0.006
 -0.005  -0.000  -0.032   0.002  -0.034   0.016  -0.000   0.019
 -0.002  -0.000   0.066  -0.036   0.002  -0.032   0.020  -0.000
  0.003  -0.001   0.021   0.084   0.018  -0.012  -0.040  -0.008
 -0.000  -0.000   0.002  -0.027   0.068  -0.000   0.014  -0.033
  0.009  -0.002   0.038   0.001  -0.026  -0.021  -0.000   0.013
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.009  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.004   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.009  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.001  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.031   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.001   0.001
 -0.031   0.569   0.013  -0.132   0.042  -0.002   0.023  -0.008  -0.021  -0.049  -0.084   0.035  -0.046  -0.004  -0.011  -0.012
  0.003   0.013   2.022  -0.003  -0.007  -0.007   0.002   0.005   0.019  -0.077   0.012  -0.033   0.016  -0.001  -0.006   0.003
 -0.008  -0.132  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.013  -0.080   0.000   0.000  -0.004  -0.001  -0.006
  0.004   0.042  -0.007   0.003   2.020   0.005  -0.002  -0.005   0.009  -0.030  -0.034  -0.073   0.036  -0.001  -0.003  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.019  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.023   0.002   0.005  -0.002  -0.001   0.004   0.000   0.011  -0.007   0.018   0.002  -0.000   0.002  -0.001   0.003
  0.002  -0.008   0.005  -0.002  -0.005  -0.001   0.000   0.006  -0.004   0.011   0.011   0.018  -0.009  -0.001   0.002   0.002
  0.008  -0.021   0.019  -0.031   0.009  -0.007   0.011  -0.004   0.353  -0.044   0.108   0.019   0.010   0.051  -0.008   0.019
  0.005  -0.049  -0.077   0.013  -0.030   0.019  -0.007   0.011  -0.044   0.335  -0.047   0.100   0.046  -0.008   0.049  -0.006
  0.013  -0.084   0.012  -0.080  -0.034  -0.005   0.018   0.011   0.108  -0.047   0.322   0.021   0.038   0.019  -0.006   0.044
 -0.004   0.035  -0.033   0.000  -0.073   0.012   0.002   0.018   0.019   0.100   0.021   0.298   0.061   0.001   0.017   0.004
  0.001  -0.046   0.016   0.000   0.036  -0.004  -0.000  -0.009   0.010   0.046   0.038   0.061   0.480   0.002   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.051  -0.008   0.019   0.001   0.002   0.008  -0.001   0.003
  0.001  -0.011  -0.006  -0.001  -0.003   0.003  -0.001   0.002  -0.008   0.049  -0.006   0.017   0.010  -0.001   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.019  -0.006   0.044   0.004   0.005   0.003  -0.001   0.007
 -0.000   0.005  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.016   0.004   0.043   0.011  -0.000   0.003   0.001
 -0.002  -0.007   0.005   0.000   0.003  -0.001  -0.000  -0.001   0.003   0.010   0.005   0.010   0.066   0.000   0.002   0.001
 -0.013   0.074  -0.028   0.026  -0.076   0.017  -0.013   0.012  -0.108   0.046  -0.151  -0.109  -0.266  -0.016   0.004  -0.022
  0.032  -0.394  -0.005  -0.017  -0.007   0.020  -0.029   0.000  -0.300   0.136  -0.135   0.032   0.068  -0.047   0.025  -0.020
 -0.006   0.203  -0.157  -0.031   0.075   0.024   0.016  -0.037   0.041  -0.325   0.045  -0.208  -0.245   0.008  -0.056   0.008
  0.000   0.103   0.029  -0.158  -0.022  -0.011   0.019  -0.000   0.156  -0.040  -0.092  -0.055  -0.046   0.024  -0.009  -0.014
  0.022  -0.203   0.079   0.057  -0.134  -0.039  -0.009   0.016  -0.043  -0.222   0.020  -0.336  -0.259  -0.005  -0.035   0.003
  0.002   0.043   0.061  -0.001   0.077  -0.028   0.005  -0.025   0.063  -0.239  -0.010  -0.187  -0.223   0.009  -0.040  -0.001
 -0.017  -0.015   0.129   0.037  -0.003  -0.030  -0.020   0.001  -0.180   0.187  -0.141   0.044   0.458  -0.031   0.032  -0.020
  0.013  -0.056   0.047  -0.029   0.088  -0.024   0.013  -0.015   0.163  -0.029   0.155   0.123   0.281   0.021  -0.003   0.024
 -0.036   0.427   0.008   0.009   0.001  -0.021   0.033   0.002   0.323  -0.167   0.159  -0.040  -0.067   0.053  -0.029   0.023
  0.007  -0.217   0.187   0.040  -0.090  -0.033  -0.019   0.042  -0.009   0.394  -0.085   0.243   0.248  -0.006   0.065  -0.011
 -0.000  -0.089  -0.031   0.175   0.027   0.012  -0.023  -0.001  -0.184   0.051   0.124   0.054   0.040  -0.028   0.011   0.019
 -0.024   0.232  -0.092  -0.061   0.151   0.043   0.009  -0.021   0.067   0.246  -0.058   0.386   0.294   0.007   0.039  -0.006
 -0.002  -0.042  -0.069   0.005  -0.090   0.030  -0.006   0.029  -0.052   0.288  -0.005   0.223   0.226  -0.009   0.047  -0.000
  0.017   0.015  -0.146  -0.043  -0.001   0.035   0.021   0.001   0.229  -0.206   0.139  -0.031  -0.553   0.037  -0.036   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0436: real time      0.0436
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7592: real time      0.7592
    STRESS:  cpu time      1.0810: real time      1.0813
    FORCOR:  cpu time      0.0205: real time      0.0205
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4755.27302  4328.72868-14085.10585     1.99561     0.75666   283.32710
  Hartree  9644.28805  9115.53386 -6964.40657     1.28078    -0.41965   125.20672
  E(xc)   -1031.20321 -1030.66021 -1034.95430     0.00381     0.00469     0.95885
  Local  -19353.47325-18394.79579 16115.21048    -3.31399    -0.35897  -408.28622
  n-local  2083.28257  2082.63458  2096.94454     0.00168    -0.09103    -4.72666
  augment  -543.03647  -542.45123  -538.61236    -0.02083     0.01859    -0.36782
  Kinetic  3922.34373  3914.68079  3894.34810     0.08275     0.48513     5.94262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.81491   -12.61867    -2.86531     0.02982     0.39542     2.05459
  in kB     -11.25709   -16.11470    -3.65916     0.03808     0.50498     2.62381
  external pressure =      -10.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.603E+02 -.127E+03 0.613E+03   0.580E+02 0.124E+03 -.607E+03   0.205E+01 0.325E+01 -.515E+01   0.296E-02 -.153E-01 -.309E-01
   -.950E+02 -.237E+03 -.593E+03   0.919E+02 0.236E+03 0.588E+03   0.310E+01 0.191E+01 0.525E+01   0.976E-02 -.877E-02 0.138E-01
   0.896E+02 -.157E+03 -.442E+01   -.876E+02 0.158E+03 0.673E+00   -.201E+01 -.657E+00 0.376E+01   0.262E-02 -.564E-01 -.163E-01
   -.609E+02 0.127E+03 0.614E+03   0.586E+02 -.124E+03 -.608E+03   0.208E+01 -.323E+01 -.521E+01   -.133E-02 0.426E-01 0.251E-01
   -.947E+02 0.239E+03 -.591E+03   0.917E+02 -.237E+03 0.586E+03   0.304E+01 -.193E+01 0.517E+01   -.763E-02 0.287E-01 -.243E-01
   0.918E+02 0.159E+03 -.512E+01   -.896E+02 -.159E+03 0.136E+01   -.213E+01 0.631E+00 0.372E+01   0.378E-02 -.168E-02 -.387E-02
   0.214E+02 -.249E+02 0.671E+03   -.203E+02 0.241E+02 -.665E+03   -.125E+01 0.315E+00 -.514E+01   -.377E-02 -.832E-01 -.159E-02
   0.210E+01 0.533E+02 -.545E+03   -.275E+01 -.509E+02 0.541E+03   0.702E+00 -.232E+01 0.423E+01   -.109E-02 -.920E-01 -.210E-01
   0.201E+02 0.119E+02 -.877E+02   -.200E+02 -.114E+02 0.845E+02   0.298E-01 -.599E+00 0.315E+01   -.127E-01 0.882E-01 -.979E-02
   0.213E+02 0.246E+02 0.671E+03   -.201E+02 -.236E+02 -.665E+03   -.126E+01 -.455E+00 -.515E+01   -.355E-02 -.589E-01 0.171E-01
   0.997E+00 -.542E+02 -.544E+03   -.162E+01 0.519E+02 0.539E+03   0.681E+00 0.234E+01 0.421E+01   -.731E-03 -.763E-01 -.243E-01
   0.227E+02 -.141E+02 -.866E+02   -.226E+02 0.134E+02 0.834E+02   -.104E+00 0.700E+00 0.313E+01   0.386E-02 0.102E+00 -.392E-02
   0.139E+02 -.519E+02 0.354E+03   -.127E+02 0.527E+02 -.353E+03   -.908E+00 -.119E+01 -.929E+00   0.828E-02 0.519E-01 -.742E-02
   0.134E+02 -.876E+02 -.337E+03   -.140E+02 0.867E+02 0.337E+03   0.608E+00 0.875E+00 0.179E+00   0.694E-02 0.548E-01 0.929E-02
   0.563E+01 -.279E+01 0.201E+02   -.579E+01 0.268E+01 -.197E+02   0.204E+00 0.212E+00 -.511E+00   0.105E-01 -.371E-01 -.154E-01
   0.131E+02 0.510E+02 0.355E+03   -.119E+02 -.519E+02 -.354E+03   -.865E+00 0.117E+01 -.951E+00   -.842E-02 0.506E-01 -.576E-02
   0.129E+02 0.878E+02 -.338E+03   -.135E+02 -.870E+02 0.338E+03   0.647E+00 -.881E+00 0.177E+00   -.144E-02 0.604E-01 -.206E-02
   0.594E+01 0.199E+01 0.214E+02   -.608E+01 -.183E+01 -.210E+02   0.198E+00 -.171E+00 -.464E+00   -.856E-02 -.427E-01 -.190E-01
   0.514E+02 0.569E+02 0.344E+03   -.524E+02 -.564E+02 -.344E+03   0.146E+01 -.363E-01 0.108E+00   0.258E-02 0.335E-01 0.220E-01
   0.111E+03 0.129E+03 -.366E+03   -.111E+03 -.129E+03 0.366E+03   -.409E+00 -.109E+00 -.906E-01   0.720E-02 -.749E-02 -.271E-01
   -.249E+02 0.586E+02 0.386E+02   0.253E+02 -.591E+02 -.390E+02   -.348E+00 0.520E+00 0.321E+00   -.443E-02 -.212E-01 0.611E-02
   0.509E+02 -.558E+02 0.345E+03   -.519E+02 0.554E+02 -.345E+03   0.145E+01 -.192E-01 0.795E-01   -.149E-01 -.422E-02 -.174E-01
   0.111E+03 -.129E+03 -.365E+03   -.111E+03 0.129E+03 0.366E+03   -.399E+00 0.832E-01 -.991E-01   -.235E-01 -.262E-01 0.149E-01
   -.246E+02 -.585E+02 0.375E+02   0.250E+02 0.591E+02 -.378E+02   -.411E+00 -.471E+00 0.334E+00   -.118E-01 -.653E-01 -.281E-01
   -.516E+02 -.720E+02 -.781E+02   0.514E+02 0.712E+02 0.782E+02   0.170E+00 0.814E+00 -.107E+00   0.203E-01 0.231E-01 -.232E-02
   -.194E+02 -.544E+02 0.311E+03   0.203E+02 0.553E+02 -.310E+03   -.160E+01 -.147E+01 -.151E+01   0.113E-02 -.421E-01 -.768E-02
   -.797E+02 -.817E+02 -.347E+03   0.791E+02 0.816E+02 0.347E+03   0.632E+00 0.236E+00 0.221E+00   0.170E-01 -.466E-01 0.318E-02
   -.529E+02 0.734E+02 -.764E+02   0.527E+02 -.727E+02 0.765E+02   0.199E+00 -.812E+00 -.748E-01   0.566E-02 0.529E-01 -.671E-02
   -.198E+02 0.546E+02 0.310E+03   0.207E+02 -.554E+02 -.310E+03   -.159E+01 0.144E+01 -.147E+01   0.124E-01 -.128E-01 0.160E-01
   -.805E+02 0.799E+02 -.347E+03   0.798E+02 -.798E+02 0.347E+03   0.690E+00 -.834E-01 0.199E+00   -.371E-02 -.297E-01 -.187E-01
 -----------------------------------------------------------------------------------------------
   -.468E+01 0.851E-01 -.721E+01   0.711E-13 0.426E-13 0.568E-13   0.467E+01 0.490E-01 0.736E+01   0.759E-02 -.139E+00 -.166E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.258282      0.685762      0.549815
      1.71666      4.15781      4.44236         0.030995      0.016088     -0.013369
      5.58148      3.18529      2.27368        -0.004117     -0.014081     -0.005580
      5.59290     10.85131      0.43811        -0.258304     -0.694864      0.532314
      5.43196     11.15085      4.44399         0.022350     -0.020927     -0.025442
      1.86064     12.13504      2.28078        -0.026165     -0.001545     -0.038703
      0.94817      0.63679      0.43811        -0.083651     -0.572281      0.610871
      0.52542      0.61402      4.34235         0.055932      0.003569     -0.023558
      6.35108      7.15552      2.28826         0.055782      0.001220     -0.016737
      4.66562     14.69641      0.43811        -0.085800      0.534797      0.631019
      4.24532     14.68853      4.33652         0.055502      0.009614     -0.014951
      2.64399      8.15864      2.28842        -0.007293      0.033003     -0.018511
      1.06958      7.21918      0.43811         0.230867     -0.402604     -0.143468
      0.87259      6.70141      4.15104        -0.009584      0.044112     -0.036129
      6.10847      0.39893      2.37782         0.046559      0.065219     -0.079990
      4.78703      8.11402      0.43811         0.236350      0.384644     -0.144287
      4.58187      8.60675      4.16971         0.015496     -0.047552     -0.058325
      2.38995     14.91815      2.37165         0.053579     -0.052216     -0.071499
      2.71433     10.43072      0.43811         0.489922      0.445853      0.193983
      2.95534     12.32397      4.96099         0.029069      0.011202      0.031699
      4.68283     12.61942      2.26369         0.060191      0.004643     -0.014738
      6.43178      4.90248      0.43811         0.496961     -0.474826      0.187392
      6.67539      2.98777      4.95941         0.046530     -0.019703      0.028654
      0.97466      2.69880      2.26225         0.023110      0.022586     -0.009605
      3.61452      5.25149      2.57324         0.010002      0.032151     -0.025626
      3.75909      2.19525      0.43811        -0.665542     -0.618341     -0.948385
      2.86403      1.66555      5.33407         0.043550      0.016343     -0.053276
      7.32232     10.06848      2.56767         0.008748     -0.024148     -0.006617
      0.04164     13.13795      0.43811        -0.676810      0.592098     -0.937483
     -0.85980     13.62602      5.34671         0.064054      0.040186     -0.079467
 -----------------------------------------------------------------------------------
    total drift:                               -0.004744     -0.004790     -0.010103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.18261880 eV

  energy  without entropy=     -190.68016095  energy(sigma->0) =     -191.01513285
 
 d Force = 0.1544183E-01[ 0.973E-02, 0.212E-01]  d Energy = 0.1555540E-01-0.114E-03
 d Force =-0.3177470E+02[-0.319E+02,-0.317E+02]  d Ewald  =-0.3177460E+02-0.992E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0253: real time      0.0253


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.81491      0.02982      2.05459
      0.02982    -12.61867      0.39542
      2.05459      0.39542     -2.86531
  FORCES: max atom, RMS     0.113225    0.051652
  FORCE total and by dimension    0.282908    0.079990
  Stress total and by dimension   15.934255   12.618667
 Conjugate gradient step on ions:
 trial-energy change:   -0.015555  1 .order   -0.015442   -0.021159   -0.009725
  (g-gl).g = 0.747E-02      g.g   = 0.916E-02  gl.gl    = 0.236E-01
 g(Force)  = 0.916E-02   g(Stress)= 0.000E+00 ortho     = 0.496E-03
 gamma     =   0.31599
 trial     =   2.27208
 opt step  =   4.02031  (harmonic =   4.20468) maximal distance =0.02323606
 next E    =  -191.186412   (d E  =  -0.01935)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0080
    FEWALD:  cpu time      0.0004: real time      0.0005
    ORTHCH:  cpu time      0.1952: real time      0.1952
     LOOP+:  cpu time     65.0349: real time     65.1909


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0211
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8914: real time      1.8915
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9615: real time      1.9622

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3025834E-01  (-0.4231225E+00)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4732856 magnetization 

 Broyden mixing:
  rms(total) = 0.10767E+00    rms(broyden)= 0.10764E+00
  rms(prec ) = 0.11445E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11819.54629755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91244044
  PAW double counting   =     19613.88701618   -19282.52916020
  entropy T*S    EENTRO =        -0.49535745
  eigenvalues    EBANDS =     -2268.09673064
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.15236394 eV

  energy without entropy =     -190.65700650  energy(sigma->0) =     -190.98724480


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0218
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7772: real time      2.7776
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0439
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8481: real time      2.8493

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.3348804E+00  (-0.1493001E+00)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.0394167 magnetization 

 Broyden mixing:
  rms(total) = 0.18196E+01    rms(broyden)= 0.18195E+01
  rms(prec ) = 0.24930E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0223
  0.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11818.88318196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.90849292
  PAW double counting   =     19622.99800382   -19291.61834687
  entropy T*S    EENTRO =        -0.43653106
  eigenvalues    EBANDS =     -2269.17140650
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.48724436 eV

  energy without entropy =     -191.05071331  energy(sigma->0) =     -191.34173401


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1695: real time      3.1698
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2400: real time      3.2406

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2271686E+00  (-0.2178324E+00)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.3467533 magnetization 

 Broyden mixing:
  rms(total) = 0.57884E+00    rms(broyden)= 0.57851E+00
  rms(prec ) = 0.79327E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0443
  0.0709  0.0177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11819.01100370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91299395
  PAW double counting   =     19623.19713105   -19291.84777398
  entropy T*S    EENTRO =        -0.47108944
  eigenvalues    EBANDS =     -2268.75605888
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.26007572 eV

  energy without entropy =     -190.78898628  energy(sigma->0) =     -191.10304591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1217: real time      3.1275
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1925: real time      3.1986

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.3525714E-01  (-0.7911559E-01)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.4929057 magnetization 

 Broyden mixing:
  rms(total) = 0.55231E+00    rms(broyden)= 0.55215E+00
  rms(prec ) = 0.77029E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0891
  0.2236  0.0255  0.0182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11819.52768411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91284303
  PAW double counting   =     19623.40304298   -19292.05329928
  entropy T*S    EENTRO =        -0.44968910
  eigenvalues    EBANDS =     -2268.22575737
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22481858 eV

  energy without entropy =     -190.77512948  energy(sigma->0) =     -191.07492221


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0330: real time      3.0331
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1032: real time      3.1036

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.6116181E-01  (-0.9589406E-01)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.4254127 magnetization 

 Broyden mixing:
  rms(total) = 0.77464E+00    rms(broyden)= 0.77449E+00
  rms(prec ) = 0.10761E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2029
  0.7313  0.0392  0.0247  0.0165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11819.94995082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91427516
  PAW double counting   =     19623.68428096   -19292.33708162
  entropy T*S    EENTRO =        -0.43713494
  eigenvalues    EBANDS =     -2267.87609441
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.28598039 eV

  energy without entropy =     -190.84884545  energy(sigma->0) =     -191.14026874


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9021: real time      2.9114
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0464: real time      0.0464
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9746: real time      2.9842

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.1792494E-01  (-0.7664335E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4253174 magnetization 

 Broyden mixing:
  rms(total) = 0.70169E+00    rms(broyden)= 0.70153E+00
  rms(prec ) = 0.94011E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1849
  0.8092  0.0436  0.0164  0.0255  0.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.34542951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.92351289
  PAW double counting   =     19624.97580114   -19293.68986743
  entropy T*S    EENTRO =        -0.45406862
  eigenvalues    EBANDS =     -2267.39372919
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.26805545 eV

  energy without entropy =     -190.81398683  energy(sigma->0) =     -191.11669924


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0217: real time      0.0220
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1560: real time      3.1620
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0462: real time      0.0462
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2300: real time      3.2363

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.6376974E-01  (-0.4654301E-01)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.5242761 magnetization 

 Broyden mixing:
  rms(total) = 0.28710E+00    rms(broyden)= 0.28691E+00
  rms(prec ) = 0.39815E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1601
  0.8106  0.0419  0.0419  0.0164  0.0250  0.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.47822015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.92501284
  PAW double counting   =     19625.27926904   -19294.00516673
  entropy T*S    EENTRO =        -0.46416670
  eigenvalues    EBANDS =     -2267.17673930
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20428571 eV

  energy without entropy =     -190.74011902  energy(sigma->0) =     -191.04956348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8564: real time      2.8579
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9267: real time      2.9285

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.1320993E-01  (-0.1365478E-01)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.5033234 magnetization 

 Broyden mixing:
  rms(total) = 0.13433E+00    rms(broyden)= 0.13423E+00
  rms(prec ) = 0.18281E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1522
  0.8007  0.1193  0.0448  0.0372  0.0164  0.0244  0.0226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.53905432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.92401861
  PAW double counting   =     19625.29621082   -19294.01332850
  entropy T*S    EENTRO =        -0.49644372
  eigenvalues    EBANDS =     -2267.07820396
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.19107578 eV

  energy without entropy =     -190.69463206  energy(sigma->0) =     -191.02559454


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9478: real time      3.0355
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0178: real time      3.1058

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.2752944E-02  (-0.8364312E-02)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.5143411 magnetization 

 Broyden mixing:
  rms(total) = 0.17928E+00    rms(broyden)= 0.17923E+00
  rms(prec ) = 0.23592E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1734
  0.5985  0.5985  0.0471  0.0471  0.0331  0.0164  0.0249  0.0215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.36354391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.92258521
  PAW double counting   =     19625.27825595   -19293.98338641
  entropy T*S    EENTRO =        -0.48331908
  eigenvalues    EBANDS =     -2267.28014577
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.19382873 eV

  energy without entropy =     -190.71050965  energy(sigma->0) =     -191.03272237


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8830: real time      2.8975
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0446
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9531: real time      2.9679

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.4027856E-02  (-0.5387406E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4695954 magnetization 

 Broyden mixing:
  rms(total) = 0.11376E+00    rms(broyden)= 0.11370E+00
  rms(prec ) = 0.14850E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1652
  0.6170  0.6170  0.0588  0.0490  0.0490  0.0332  0.0164  0.0248  0.0215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11819.99413229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91695870
  PAW double counting   =     19625.11814655   -19293.78093780
  entropy T*S    EENTRO =        -0.49635310
  eigenvalues    EBANDS =     -2267.66920820
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18980087 eV

  energy without entropy =     -190.69344777  energy(sigma->0) =     -191.02434984


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9753: real time      2.9760
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0454: real time      3.0463

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.1390178E-02  (-0.2380774E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4446836 magnetization 

 Broyden mixing:
  rms(total) = 0.90623E-01    rms(broyden)= 0.90588E-01
  rms(prec ) = 0.12245E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1613
  0.6074  0.6074  0.1713  0.0472  0.0472  0.0164  0.0215  0.0249  0.0379  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11819.99629547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91634150
  PAW double counting   =     19625.12821757   -19293.78498317
  entropy T*S    EENTRO =        -0.50712640
  eigenvalues    EBANDS =     -2267.66029000
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18841069 eV

  energy without entropy =     -190.68128429  energy(sigma->0) =     -191.01936856


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9331: real time      2.9334
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0042: real time      3.0048

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.8048702E-03  (-0.2425880E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4686529 magnetization 

 Broyden mixing:
  rms(total) = 0.10918E+00    rms(broyden)= 0.10915E+00
  rms(prec ) = 0.14251E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2738
  1.1010  1.1010  0.5337  0.0584  0.0470  0.0470  0.0164  0.0336  0.0215  0.0249
  0.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11819.96809959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91638388
  PAW double counting   =     19625.23782864   -19293.89427815
  entropy T*S    EENTRO =        -0.49438853
  eigenvalues    EBANDS =     -2267.70238709
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18921556 eV

  energy without entropy =     -190.69482703  energy(sigma->0) =     -191.02441939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8712: real time      2.8714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9413: real time      2.9418

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1542291E-02  (-0.1474738E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4585713 magnetization 

 Broyden mixing:
  rms(total) = 0.54170E-01    rms(broyden)= 0.54138E-01
  rms(prec ) = 0.69945E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2683
  1.1592  1.1592  0.5246  0.0993  0.0602  0.0468  0.0468  0.0164  0.0335  0.0215
  0.0249  0.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.11361545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91625698
  PAW double counting   =     19626.19009338   -19294.83757604
  entropy T*S    EENTRO =        -0.50097327
  eigenvalues    EBANDS =     -2267.55758414
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18767327 eV

  energy without entropy =     -190.68670000  energy(sigma->0) =     -191.02068218


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7760: real time      2.7765
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8465: real time      2.8473

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.5059748E-03  (-0.9104622E-03)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4603570 magnetization 

 Broyden mixing:
  rms(total) = 0.39407E-01    rms(broyden)= 0.39384E-01
  rms(prec ) = 0.49385E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3450
  1.5309  1.5309  0.5416  0.5416  0.0649  0.0581  0.0469  0.0469  0.0164  0.0336
  0.0215  0.0249  0.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.12885930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91608598
  PAW double counting   =     19626.30165540   -19294.94663480
  entropy T*S    EENTRO =        -0.50030956
  eigenvalues    EBANDS =     -2267.54483029
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18716730 eV

  energy without entropy =     -190.68685774  energy(sigma->0) =     -191.02039745


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7700: real time      2.7701
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8405: real time      2.8410

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.1426214E-02  (-0.1545631E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4524315 magnetization 

 Broyden mixing:
  rms(total) = 0.85626E-01    rms(broyden)= 0.85608E-01
  rms(prec ) = 0.11155E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3522
  1.8905  1.4715  0.5844  0.5844  0.0696  0.0589  0.0469  0.0469  0.0535  0.0164
  0.0336  0.0215  0.0249  0.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.05903187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91509373
  PAW double counting   =     19626.92827860   -19295.56024170
  entropy T*S    EENTRO =        -0.50197906
  eigenvalues    EBANDS =     -2267.62643850
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18859351 eV

  energy without entropy =     -190.68661446  energy(sigma->0) =     -191.02126716


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7053: real time      2.7057
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0452
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7770: real time      2.7777

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1798597E-02  (-0.1116544E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4469801 magnetization 

 Broyden mixing:
  rms(total) = 0.32440E-01    rms(broyden)= 0.32408E-01
  rms(prec ) = 0.43050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3901
  2.4286  1.3345  0.6185  0.6185  0.4469  0.0729  0.0583  0.0558  0.0469  0.0469
  0.0164  0.0336  0.0215  0.0249  0.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.04111246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91467274
  PAW double counting   =     19627.24597290   -19295.87131357
  entropy T*S    EENTRO =        -0.50307514
  eigenvalues    EBANDS =     -2267.64766466
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18679491 eV

  energy without entropy =     -190.68371977  energy(sigma->0) =     -191.01910320


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0197
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6861: real time      2.6862
       DOS:  cpu time      0.0010: real time      0.0037
    CHARGE:  cpu time      0.0436: real time      0.0732
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7556: real time      2.7884

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.1037473E-02  (-0.9860132E-03)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4523471 magnetization 

 Broyden mixing:
  rms(total) = 0.70288E-01    rms(broyden)= 0.70277E-01
  rms(prec ) = 0.92028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4019
  2.7560  1.2930  0.7098  0.7098  0.5077  0.0728  0.0164  0.0215  0.0249  0.0272
  0.0336  0.0469  0.0469  0.0584  0.0527  0.0527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.09044481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91555891
  PAW double counting   =     19627.61691587   -19296.24348185
  entropy T*S    EENTRO =        -0.50286015
  eigenvalues    EBANDS =     -2267.59924563
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18783239 eV

  energy without entropy =     -190.68497224  energy(sigma->0) =     -191.02021234


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.5611: real time      2.5618
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6316: real time      2.6326

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1044422E-02  (-0.6897523E-03)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4579341 magnetization 

 Broyden mixing:
  rms(total) = 0.22609E-01    rms(broyden)= 0.22586E-01
  rms(prec ) = 0.29447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4715
  3.5815  1.2160  0.8538  0.8538  0.5270  0.5270  0.0732  0.0164  0.0215  0.0249
  0.0272  0.0336  0.0469  0.0469  0.0584  0.0557  0.0525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.14590857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91632848
  PAW double counting   =     19627.92999716   -19296.55705406
  entropy T*S    EENTRO =        -0.50097771
  eigenvalues    EBANDS =     -2267.54489855
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18678797 eV

  energy without entropy =     -190.68581025  energy(sigma->0) =     -191.01979540


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4605: real time      2.4607
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.5321: real time      2.5325

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.4200757E-04  (-0.1874031E-03)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4563070 magnetization 

 Broyden mixing:
  rms(total) = 0.16166E-01    rms(broyden)= 0.16160E-01
  rms(prec ) = 0.22285E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5158
  4.0899  1.2018  0.9162  0.9162  0.6004  0.6004  0.5024  0.0732  0.0164  0.0215
  0.0249  0.0272  0.0336  0.0469  0.0469  0.0584  0.0556  0.0525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.15163031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91708008
  PAW double counting   =     19628.45127181   -19297.07453238
  entropy T*S    EENTRO =        -0.50215334
  eigenvalues    EBANDS =     -2267.54259109
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18682997 eV

  energy without entropy =     -190.68467663  energy(sigma->0) =     -191.01944553


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7421: real time      1.7421
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8121: real time      1.8124

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3650875E-05  (-0.6238844E-04)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4580547 magnetization 

 Broyden mixing:
  rms(total) = 0.11085E-01    rms(broyden)= 0.11081E-01
  rms(prec ) = 0.14491E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5579
  4.4652  1.1269  1.0643  1.0643  0.6901  0.6901  0.5211  0.5211  0.0732  0.0164
  0.0215  0.0249  0.0272  0.0336  0.0469  0.0469  0.0584  0.0556  0.0525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.16479152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91789418
  PAW double counting   =     19628.75917444   -19297.38211344
  entropy T*S    EENTRO =        -0.50199398
  eigenvalues    EBANDS =     -2267.53072857
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18683362 eV

  energy without entropy =     -190.68483964  energy(sigma->0) =     -191.01950230


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6302: real time      1.6306
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7011: real time      1.7019

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.1949076E-04  (-0.2226954E-04)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4594463 magnetization 

 Broyden mixing:
  rms(total) = 0.55731E-02    rms(broyden)= 0.55674E-02
  rms(prec ) = 0.71601E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5999
  4.7329  1.2856  1.2856  0.9494  0.8360  0.8360  0.5642  0.5642  0.4872  0.0732
  0.0164  0.0215  0.0249  0.0272  0.0336  0.0469  0.0469  0.0584  0.0556  0.0525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.16771757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91851746
  PAW double counting   =     19628.96655142   -19297.58989367
  entropy T*S    EENTRO =        -0.50131843
  eigenvalues    EBANDS =     -2267.52867861
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18681413 eV

  energy without entropy =     -190.68549570  energy(sigma->0) =     -191.01970799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6534: real time      1.6535
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7235: real time      1.7239

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.6729315E-06  (-0.1424165E-04)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4605736 magnetization 

 Broyden mixing:
  rms(total) = 0.60387E-02    rms(broyden)= 0.60355E-02
  rms(prec ) = 0.84225E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6360
  4.8461  1.5434  1.5434  0.8973  0.8973  0.8915  0.6512  0.6512  0.5355  0.4409
  0.0732  0.0164  0.0215  0.0249  0.0272  0.0336  0.0469  0.0469  0.0584  0.0556
  0.0525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.18106475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91892140
  PAW double counting   =     19629.10186364   -19297.72567788
  entropy T*S    EENTRO =        -0.50129551
  eigenvalues    EBANDS =     -2267.51528563
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18681346 eV

  energy without entropy =     -190.68551795  energy(sigma->0) =     -191.01971496


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0212
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6420: real time      1.6421
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6682: real time      1.6685

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4385885E-05  (-0.6968377E-05)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4605736 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4976.45716594
  -Hartree energ DENC   =    -11820.18546487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.91902543
  PAW double counting   =     19629.18098655   -19297.80495107
  entropy T*S    EENTRO =        -0.50100608
  eigenvalues    EBANDS =     -2267.51112432
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.18680907 eV

  energy without entropy =     -190.68580300  energy(sigma->0) =     -191.01980705


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8646       2 -81.8609       3 -81.8125       4 -81.8642       5 -81.8593
       6 -81.8128       7 -81.7678       8 -81.7772       9 -81.8442      10 -81.7687
      11 -81.7735      12 -81.8441      13 -88.5609      14 -88.5926      15 -89.6222
      16 -88.5641      17 -88.6000      18 -89.6183      19 -88.5201      20 -88.6597
      21 -89.5338      22 -88.5276      23 -88.6428      24 -89.5391      25 -89.1534
      26 -88.9584      27 -88.7458      28 -89.1489      29 -88.9482      30 -88.7467
 
 
 
 E-fermi :   2.6006     XC(G=0):  -6.7905     alpha+bet : -7.7536

 Fermi energy:         2.6005845406

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6343      2.00000
      2     -32.6280      2.00000
      3     -32.6179      2.00000
      4     -32.5923      2.00000
      5     -32.5209      2.00000
      6     -32.5160      2.00000
      7     -32.3595      2.00000
      8     -32.3243      2.00000
      9     -32.2889      2.00000
     10     -32.2882      2.00000
     11     -32.2591      2.00000
     12     -32.2173      2.00000
     13     -16.0594      2.00000
     14     -15.9739      2.00000
     15     -15.9595      2.00000
     16     -15.9105      2.00000
     17     -15.7813      2.00000
     18     -15.7311      2.00000
     19     -15.7269      2.00000
     20     -15.7157      2.00000
     21     -15.6674      2.00000
     22     -15.6586      2.00000
     23     -15.6388      2.00000
     24     -15.5885      2.00000
     25     -15.5624      2.00000
     26     -15.5429      2.00000
     27     -15.5105      2.00000
     28     -15.4622      2.00000
     29     -15.4419      2.00000
     30     -15.4354      2.00000
     31     -15.4144      2.00000
     32     -15.4099      2.00000
     33     -15.3253      2.00000
     34     -15.3143      2.00000
     35     -15.3015      2.00000
     36     -15.2836      2.00000
     37     -15.2526      2.00000
     38     -15.2374      2.00000
     39     -15.2203      2.00000
     40     -15.2075      2.00000
     41     -15.1919      2.00000
     42     -15.1660      2.00000
     43     -15.1601      2.00000
     44     -15.1140      2.00000
     45     -15.0578      2.00000
     46     -15.0094      2.00000
     47     -15.0074      2.00000
     48     -14.8596      2.00000
     49     -10.5685      2.00000
     50     -10.3536      2.00000
     51     -10.2833      2.00000
     52     -10.1990      2.00000
     53      -9.9851      2.00000
     54      -9.8672      2.00000
     55      -9.6984      2.00000
     56      -9.6804      2.00000
     57      -9.6755      2.00000
     58      -9.5475      2.00000
     59      -9.5084      2.00000
     60      -9.3035      2.00000
     61      -9.2845      2.00000
     62      -9.2749      2.00000
     63      -9.1255      2.00000
     64      -9.1135      2.00000
     65      -8.9120      2.00000
     66      -8.8649      2.00000
     67      -2.4795      2.00000
     68      -2.3924      2.00000
     69      -2.2300      2.00000
     70      -2.1241      2.00000
     71      -2.0558      2.00000
     72      -1.8923      2.00000
     73      -1.7853      2.00000
     74      -1.6767      2.00000
     75      -1.6508      2.00000
     76      -1.6372      2.00000
     77      -1.4749      2.00000
     78      -1.4279      2.00000
     79      -1.3147      2.00000
     80      -1.1438      2.00000
     81      -1.1173      2.00000
     82      -1.0909      2.00000
     83      -1.0745      2.00000
     84      -0.9816      2.00000
     85      -0.9779      2.00000
     86      -0.9350      2.00000
     87      -0.8235      2.00000
     88      -0.7519      2.00000
     89      -0.7280      2.00000
     90      -0.6854      2.00000
     91      -0.6126      2.00000
     92      -0.5751      2.00000
     93      -0.5475      2.00000
     94      -0.4641      2.00000
     95      -0.4446      2.00000
     96      -0.3955      2.00000
     97      -0.3301      2.00000
     98      -0.2354      2.00000
     99      -0.2272      2.00000
    100      -0.1844      2.00000
    101      -0.1450      2.00000
    102      -0.1019      2.00000
    103       0.0742      2.00000
    104       0.0975      2.00000
    105       0.1246      2.00000
    106       0.1346      2.00000
    107       0.1714      2.00000
    108       0.1749      2.00000
    109       0.2056      2.00000
    110       0.2572      2.00000
    111       0.3068      2.00000
    112       0.3508      2.00000
    113       0.4354      2.00000
    114       0.4571      2.00000
    115       0.5304      2.00000
    116       0.5989      2.00000
    117       0.7470      2.00000
    118       0.7835      2.00000
    119       1.1644      2.00000
    120       1.2390      2.00000
    121       2.3114      2.05997
    122       2.5515      1.40176
    123       2.5565      1.36293
    124       2.6114      0.90851
    125       2.6125      0.89902
    126       2.6416      0.66114
    127       2.6555      0.55445
    128       2.6579      0.53643
    129       2.6598      0.52256
    130       2.6667      0.47262
    131       2.6905      0.31745
    132       2.6930      0.30304
    133       2.6947      0.29295
    134       2.7026      0.24860
    135       2.7049      0.23665
    136       2.7115      0.20287
    137       2.7133      0.19380
    138       2.7180      0.17156
    139       2.7256      0.13809
    140       2.7272      0.13142
    141       2.7380      0.08954
    142       2.7385      0.08762
    143       2.7444      0.06732
    144       2.7452      0.06449
    145       2.7530      0.04058
    146       2.7564      0.03096
    147       2.7642      0.01083
    148       2.7660      0.00660
    149       2.7755     -0.01351
    150       2.7758     -0.01415
    151       2.7794     -0.02066
    152       2.7832     -0.02711

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6326      2.00000
      2     -32.6280      2.00000
      3     -32.6154      2.00000
      4     -32.5968      2.00000
      5     -32.5209      2.00000
      6     -32.5160      2.00000
      7     -32.3548      2.00000
      8     -32.3294      2.00000
      9     -32.2889      2.00000
     10     -32.2883      2.00000
     11     -32.2532      2.00000
     12     -32.2235      2.00000
     13     -16.0462      2.00000
     14     -15.9894      2.00000
     15     -15.9469      2.00000
     16     -15.9217      2.00000
     17     -15.7630      2.00000
     18     -15.7184      2.00000
     19     -15.7150      2.00000
     20     -15.6960      2.00000
     21     -15.6704      2.00000
     22     -15.6131      2.00000
     23     -15.5997      2.00000
     24     -15.5969      2.00000
     25     -15.5591      2.00000
     26     -15.5433      2.00000
     27     -15.5199      2.00000
     28     -15.4603      2.00000
     29     -15.4449      2.00000
     30     -15.4382      2.00000
     31     -15.4124      2.00000
     32     -15.3911      2.00000
     33     -15.3383      2.00000
     34     -15.3138      2.00000
     35     -15.2999      2.00000
     36     -15.2898      2.00000
     37     -15.2595      2.00000
     38     -15.2510      2.00000
     39     -15.2296      2.00000
     40     -15.2148      2.00000
     41     -15.2032      2.00000
     42     -15.1722      2.00000
     43     -15.1449      2.00000
     44     -15.1225      2.00000
     45     -15.0802      2.00000
     46     -15.0446      2.00000
     47     -15.0079      2.00000
     48     -14.9195      2.00000
     49     -10.4967      2.00000
     50     -10.3500      2.00000
     51     -10.2578      2.00000
     52     -10.1991      2.00000
     53      -9.9647      2.00000
     54      -9.8820      2.00000
     55      -9.7011      2.00000
     56      -9.6772      2.00000
     57      -9.6458      2.00000
     58      -9.5251      2.00000
     59      -9.4687      2.00000
     60      -9.3425      2.00000
     61      -9.2966      2.00000
     62      -9.2771      2.00000
     63      -9.1537      2.00000
     64      -9.1469      2.00000
     65      -8.9274      2.00000
     66      -8.8977      2.00000
     67      -2.4688      2.00000
     68      -2.4625      2.00000
     69      -2.1598      2.00000
     70      -2.1132      2.00000
     71      -2.0590      2.00000
     72      -1.8614      2.00000
     73      -1.8280      2.00000
     74      -1.7304      2.00000
     75      -1.6718      2.00000
     76      -1.6169      2.00000
     77      -1.4824      2.00000
     78      -1.3999      2.00000
     79      -1.2910      2.00000
     80      -1.2335      2.00000
     81      -1.1735      2.00000
     82      -1.1327      2.00000
     83      -1.0930      2.00000
     84      -1.0749      2.00000
     85      -0.9279      2.00000
     86      -0.8866      2.00000
     87      -0.7844      2.00000
     88      -0.7700      2.00000
     89      -0.7233      2.00000
     90      -0.7150      2.00000
     91      -0.6705      2.00000
     92      -0.6237      2.00000
     93      -0.5236      2.00000
     94      -0.5013      2.00000
     95      -0.3842      2.00000
     96      -0.3735      2.00000
     97      -0.2838      2.00000
     98      -0.2300      2.00000
     99      -0.2069      2.00000
    100      -0.1701      2.00000
    101      -0.0995      2.00000
    102      -0.0720      2.00000
    103      -0.0443      2.00000
    104       0.0023      2.00000
    105       0.0985      2.00000
    106       0.1017      2.00000
    107       0.1102      2.00000
    108       0.1842      2.00000
    109       0.2321      2.00000
    110       0.2848      2.00000
    111       0.2995      2.00000
    112       0.4011      2.00000
    113       0.4688      2.00000
    114       0.5330      2.00000
    115       0.6508      2.00000
    116       0.6602      2.00000
    117       0.7436      2.00000
    118       0.8388      2.00000
    119       1.1224      2.00000
    120       1.1989      2.00000
    121       2.4041      2.04636
    122       2.5380      1.50210
    123       2.5477      1.43064
    124       2.6171      0.86070
    125       2.6195      0.84041
    126       2.6396      0.67653
    127       2.6515      0.58416
    128       2.6548      0.55944
    129       2.6583      0.53361
    130       2.6750      0.41591
    131       2.6854      0.34866
    132       2.6907      0.31671
    133       2.7018      0.25329
    134       2.7020      0.25199
    135       2.7086      0.21740
    136       2.7140      0.19068
    137       2.7144      0.18892
    138       2.7206      0.15971
    139       2.7221      0.15320
    140       2.7258      0.13715
    141       2.7346      0.10200
    142       2.7372      0.09218
    143       2.7455      0.06376
    144       2.7481      0.05530
    145       2.7485      0.05401
    146       2.7516      0.04467
    147       2.7613      0.01802
    148       2.7638      0.01183
    149       2.7677      0.00274
    150       2.7679      0.00228
    151       2.7756     -0.01371
    152       2.7840     -0.02848

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6311      2.00000
      2     -32.6278      2.00000
      3     -32.6082      2.00000
      4     -32.6055      2.00000
      5     -32.5208      2.00000
      6     -32.5159      2.00000
      7     -32.3460      2.00000
      8     -32.3381      2.00000
      9     -32.2889      2.00000
     10     -32.2882      2.00000
     11     -32.2390      2.00000
     12     -32.2379      2.00000
     13     -16.0203      2.00000
     14     -16.0157      2.00000
     15     -15.9360      2.00000
     16     -15.9312      2.00000
     17     -15.7319      2.00000
     18     -15.7307      2.00000
     19     -15.6931      2.00000
     20     -15.6910      2.00000
     21     -15.6148      2.00000
     22     -15.6128      2.00000
     23     -15.6016      2.00000
     24     -15.5979      2.00000
     25     -15.5373      2.00000
     26     -15.5343      2.00000
     27     -15.4678      2.00000
     28     -15.4664      2.00000
     29     -15.4482      2.00000
     30     -15.4430      2.00000
     31     -15.4020      2.00000
     32     -15.4013      2.00000
     33     -15.3392      2.00000
     34     -15.3375      2.00000
     35     -15.2920      2.00000
     36     -15.2893      2.00000
     37     -15.2774      2.00000
     38     -15.2719      2.00000
     39     -15.2288      2.00000
     40     -15.2271      2.00000
     41     -15.1910      2.00000
     42     -15.1895      2.00000
     43     -15.1342      2.00000
     44     -15.1316      2.00000
     45     -15.1067      2.00000
     46     -15.1030      2.00000
     47     -14.9896      2.00000
     48     -14.9884      2.00000
     49     -10.3852      2.00000
     50     -10.3815      2.00000
     51     -10.2181      2.00000
     52     -10.2159      2.00000
     53      -9.9178      2.00000
     54      -9.9129      2.00000
     55      -9.7049      2.00000
     56      -9.6992      2.00000
     57      -9.5486      2.00000
     58      -9.5397      2.00000
     59      -9.4215      2.00000
     60      -9.4160      2.00000
     61      -9.2495      2.00000
     62      -9.2436      2.00000
     63      -9.2287      2.00000
     64      -9.2272      2.00000
     65      -8.9331      2.00000
     66      -8.9311      2.00000
     67      -2.4840      2.00000
     68      -2.4786      2.00000
     69      -2.0994      2.00000
     70      -2.0972      2.00000
     71      -1.9924      2.00000
     72      -1.9882      2.00000
     73      -1.8304      2.00000
     74      -1.8276      2.00000
     75      -1.5606      2.00000
     76      -1.5599      2.00000
     77      -1.4999      2.00000
     78      -1.4917      2.00000
     79      -1.3191      2.00000
     80      -1.3144      2.00000
     81      -1.1514      2.00000
     82      -1.1509      2.00000
     83      -1.0924      2.00000
     84      -1.0868      2.00000
     85      -0.9321      2.00000
     86      -0.9244      2.00000
     87      -0.8543      2.00000
     88      -0.8532      2.00000
     89      -0.6763      2.00000
     90      -0.6674      2.00000
     91      -0.6274      2.00000
     92      -0.6254      2.00000
     93      -0.5076      2.00000
     94      -0.5014      2.00000
     95      -0.3832      2.00000
     96      -0.3728      2.00000
     97      -0.2862      2.00000
     98      -0.2849      2.00000
     99      -0.1620      2.00000
    100      -0.1557      2.00000
    101      -0.0796      2.00000
    102      -0.0724      2.00000
    103      -0.0271      2.00000
    104      -0.0194      2.00000
    105       0.0556      2.00000
    106       0.0646      2.00000
    107       0.1558      2.00000
    108       0.1601      2.00000
    109       0.2208      2.00000
    110       0.2218      2.00000
    111       0.3853      2.00000
    112       0.3866      2.00000
    113       0.5531      2.00000
    114       0.5651      2.00000
    115       0.7004      2.00000
    116       0.7081      2.00000
    117       0.8235      2.00000
    118       0.8305      2.00000
    119       1.1246      2.00000
    120       1.1277      2.00000
    121       2.4950      1.76994
    122       2.4974      1.75755
    123       2.5829      1.14926
    124       2.5840      1.13970
    125       2.6346      0.71688
    126       2.6354      0.71007
    127       2.6520      0.58034
    128       2.6531      0.57238
    129       2.6703      0.44767
    130       2.6706      0.44606
    131       2.6796      0.38545
    132       2.6802      0.38157
    133       2.6976      0.27615
    134       2.6984      0.27211
    135       2.7047      0.23748
    136       2.7050      0.23606
    137       2.7194      0.16522
    138       2.7201      0.16237
    139       2.7351      0.10032
    140       2.7352      0.09973
    141       2.7377      0.09051
    142       2.7382      0.08889
    143       2.7445      0.06683
    144       2.7448      0.06583
    145       2.7502      0.04892
    146       2.7509      0.04676
    147       2.7553      0.03416
    148       2.7558      0.03274
    149       2.7624      0.01538
    150       2.7629      0.01406
    151       2.7765     -0.01539
    152       2.7786     -0.01927

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6343      2.00000
      2     -32.6280      2.00000
      3     -32.6179      2.00000
      4     -32.5924      2.00000
      5     -32.5209      2.00000
      6     -32.5160      2.00000
      7     -32.3595      2.00000
      8     -32.3244      2.00000
      9     -32.2891      2.00000
     10     -32.2879      2.00000
     11     -32.2592      2.00000
     12     -32.2172      2.00000
     13     -16.0595      2.00000
     14     -15.9735      2.00000
     15     -15.9587      2.00000
     16     -15.9099      2.00000
     17     -15.7569      2.00000
     18     -15.7519      2.00000
     19     -15.7203      2.00000
     20     -15.7156      2.00000
     21     -15.7028      2.00000
     22     -15.6469      2.00000
     23     -15.6451      2.00000
     24     -15.5971      2.00000
     25     -15.5290      2.00000
     26     -15.5263      2.00000
     27     -15.4974      2.00000
     28     -15.4729      2.00000
     29     -15.4558      2.00000
     30     -15.4410      2.00000
     31     -15.4355      2.00000
     32     -15.4149      2.00000
     33     -15.3411      2.00000
     34     -15.2927      2.00000
     35     -15.2907      2.00000
     36     -15.2878      2.00000
     37     -15.2531      2.00000
     38     -15.2354      2.00000
     39     -15.2128      2.00000
     40     -15.2068      2.00000
     41     -15.1911      2.00000
     42     -15.1660      2.00000
     43     -15.1470      2.00000
     44     -15.1206      2.00000
     45     -15.0411      2.00000
     46     -15.0265      2.00000
     47     -15.0171      2.00000
     48     -14.8597      2.00000
     49     -10.5393      2.00000
     50     -10.3892      2.00000
     51     -10.2887      2.00000
     52     -10.1973      2.00000
     53      -9.9858      2.00000
     54      -9.8634      2.00000
     55      -9.7383      2.00000
     56      -9.6919      2.00000
     57      -9.6043      2.00000
     58      -9.5781      2.00000
     59      -9.4570      2.00000
     60      -9.3136      2.00000
     61      -9.3041      2.00000
     62      -9.2773      2.00000
     63      -9.1453      2.00000
     64      -9.0935      2.00000
     65      -8.9056      2.00000
     66      -8.8730      2.00000
     67      -2.4820      2.00000
     68      -2.3917      2.00000
     69      -2.2236      2.00000
     70      -2.1227      2.00000
     71      -2.0342      2.00000
     72      -1.8968      2.00000
     73      -1.7883      2.00000
     74      -1.7602      2.00000
     75      -1.6390      2.00000
     76      -1.5174      2.00000
     77      -1.4420      2.00000
     78      -1.3749      2.00000
     79      -1.3425      2.00000
     80      -1.3197      2.00000
     81      -1.1326      2.00000
     82      -1.0799      2.00000
     83      -1.0666      2.00000
     84      -1.0550      2.00000
     85      -1.0053      2.00000
     86      -0.9137      2.00000
     87      -0.8088      2.00000
     88      -0.7551      2.00000
     89      -0.7292      2.00000
     90      -0.6397      2.00000
     91      -0.6247      2.00000
     92      -0.5739      2.00000
     93      -0.5202      2.00000
     94      -0.5059      2.00000
     95      -0.3617      2.00000
     96      -0.3325      2.00000
     97      -0.3248      2.00000
     98      -0.2867      2.00000
     99      -0.2046      2.00000
    100      -0.1739      2.00000
    101      -0.1092      2.00000
    102      -0.0145      2.00000
    103       0.0205      2.00000
    104       0.0297      2.00000
    105       0.1043      2.00000
    106       0.1216      2.00000
    107       0.1926      2.00000
    108       0.1992      2.00000
    109       0.2135      2.00000
    110       0.2512      2.00000
    111       0.2756      2.00000
    112       0.2982      2.00000
    113       0.4216      2.00000
    114       0.4848      2.00000
    115       0.5358      2.00000
    116       0.6270      2.00000
    117       0.7501      2.00000
    118       0.7707      2.00000
    119       1.1824      2.00000
    120       1.2072      2.00000
    121       2.3123      2.06033
    122       2.5511      1.40467
    123       2.5525      1.39431
    124       2.6131      0.89390
    125       2.6146      0.88147
    126       2.6466      0.62170
    127       2.6547      0.55972
    128       2.6591      0.52782
    129       2.6624      0.50347
    130       2.6795      0.38618
    131       2.6825      0.36686
    132       2.6917      0.31072
    133       2.6941      0.29642
    134       2.6982      0.27311
    135       2.7074      0.22335
    136       2.7118      0.20138
    137       2.7154      0.18403
    138       2.7169      0.17705
    139       2.7274      0.13060
    140       2.7307      0.11714
    141       2.7348      0.10142
    142       2.7376      0.09099
    143       2.7472      0.05814
    144       2.7479      0.05609
    145       2.7527      0.04141
    146       2.7563      0.03136
    147       2.7647      0.00972
    148       2.7664      0.00574
    149       2.7720     -0.00653
    150       2.7763     -0.01505
    151       2.7779     -0.01801
    152       2.7833     -0.02743

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6325      2.00000
      2     -32.6280      2.00000
      3     -32.6154      2.00000
      4     -32.5967      2.00000
      5     -32.5209      2.00000
      6     -32.5160      2.00000
      7     -32.3548      2.00000
      8     -32.3293      2.00000
      9     -32.2890      2.00000
     10     -32.2881      2.00000
     11     -32.2532      2.00000
     12     -32.2235      2.00000
     13     -16.0462      2.00000
     14     -15.9893      2.00000
     15     -15.9458      2.00000
     16     -15.9215      2.00000
     17     -15.7458      2.00000
     18     -15.7403      2.00000
     19     -15.7130      2.00000
     20     -15.6843      2.00000
     21     -15.6596      2.00000
     22     -15.6481      2.00000
     23     -15.6176      2.00000
     24     -15.5881      2.00000
     25     -15.5618      2.00000
     26     -15.5201      2.00000
     27     -15.5094      2.00000
     28     -15.4521      2.00000
     29     -15.4502      2.00000
     30     -15.4366      2.00000
     31     -15.4307      2.00000
     32     -15.3989      2.00000
     33     -15.3299      2.00000
     34     -15.3277      2.00000
     35     -15.2911      2.00000
     36     -15.2834      2.00000
     37     -15.2608      2.00000
     38     -15.2474      2.00000
     39     -15.2211      2.00000
     40     -15.2156      2.00000
     41     -15.1981      2.00000
     42     -15.1779      2.00000
     43     -15.1312      2.00000
     44     -15.1285      2.00000
     45     -15.0808      2.00000
     46     -15.0547      2.00000
     47     -15.0105      2.00000
     48     -14.9193      2.00000
     49     -10.4773      2.00000
     50     -10.3687      2.00000
     51     -10.2617      2.00000
     52     -10.1982      2.00000
     53      -9.9664      2.00000
     54      -9.8906      2.00000
     55      -9.7103      2.00000
     56      -9.6905      2.00000
     57      -9.5949      2.00000
     58      -9.5586      2.00000
     59      -9.4083      2.00000
     60      -9.3563      2.00000
     61      -9.3245      2.00000
     62      -9.2819      2.00000
     63      -9.1680      2.00000
     64      -9.1251      2.00000
     65      -8.9245      2.00000
     66      -8.9042      2.00000
     67      -2.4761      2.00000
     68      -2.4549      2.00000
     69      -2.1484      2.00000
     70      -2.1165      2.00000
     71      -2.0480      2.00000
     72      -1.8678      2.00000
     73      -1.8234      2.00000
     74      -1.7990      2.00000
     75      -1.6731      2.00000
     76      -1.5306      2.00000
     77      -1.4559      2.00000
     78      -1.3729      2.00000
     79      -1.3060      2.00000
     80      -1.3023      2.00000
     81      -1.1896      2.00000
     82      -1.1810      2.00000
     83      -1.0474      2.00000
     84      -1.0141      2.00000
     85      -0.9889      2.00000
     86      -0.9437      2.00000
     87      -0.8019      2.00000
     88      -0.7793      2.00000
     89      -0.7325      2.00000
     90      -0.6817      2.00000
     91      -0.6306      2.00000
     92      -0.6058      2.00000
     93      -0.5151      2.00000
     94      -0.4883      2.00000
     95      -0.3659      2.00000
     96      -0.3261      2.00000
     97      -0.3010      2.00000
     98      -0.2814      2.00000
     99      -0.2050      2.00000
    100      -0.1874      2.00000
    101      -0.1650      2.00000
    102      -0.0670      2.00000
    103       0.0087      2.00000
    104       0.0561      2.00000
    105       0.0609      2.00000
    106       0.1270      2.00000
    107       0.1687      2.00000
    108       0.2324      2.00000
    109       0.2402      2.00000
    110       0.2607      2.00000
    111       0.2921      2.00000
    112       0.3410      2.00000
    113       0.4584      2.00000
    114       0.4645      2.00000
    115       0.6570      2.00000
    116       0.6627      2.00000
    117       0.7439      2.00000
    118       0.8417      2.00000
    119       1.1498      2.00000
    120       1.1952      2.00000
    121       2.4054      2.04486
    122       2.5393      1.49242
    123       2.5472      1.43459
    124       2.6123      0.90144
    125       2.6217      0.82269
    126       2.6376      0.69302
    127       2.6526      0.57580
    128       2.6603      0.51911
    129       2.6609      0.51458
    130       2.6839      0.35832
    131       2.6852      0.35015
    132       2.6887      0.32881
    133       2.6967      0.28129
    134       2.7041      0.24084
    135       2.7057      0.23262
    136       2.7142      0.18964
    137       2.7155      0.18360
    138       2.7214      0.15651
    139       2.7236      0.14663
    140       2.7315      0.11380
    141       2.7322      0.11107
    142       2.7400      0.08237
    143       2.7430      0.07211
    144       2.7480      0.05576
    145       2.7530      0.04056
    146       2.7553      0.03407
    147       2.7568      0.02983
    148       2.7597      0.02229
    149       2.7674      0.00346
    150       2.7705     -0.00336
    151       2.7738     -0.01024
    152       2.7832     -0.02724

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6310      2.00000
      2     -32.6277      2.00000
      3     -32.6082      2.00000
      4     -32.6055      2.00000
      5     -32.5208      2.00000
      6     -32.5159      2.00000
      7     -32.3460      2.00000
      8     -32.3381      2.00000
      9     -32.2889      2.00000
     10     -32.2882      2.00000
     11     -32.2390      2.00000
     12     -32.2379      2.00000
     13     -16.0202      2.00000
     14     -16.0156      2.00000
     15     -15.9357      2.00000
     16     -15.9309      2.00000
     17     -15.7305      2.00000
     18     -15.7282      2.00000
     19     -15.6891      2.00000
     20     -15.6866      2.00000
     21     -15.6201      2.00000
     22     -15.6194      2.00000
     23     -15.5995      2.00000
     24     -15.5963      2.00000
     25     -15.5559      2.00000
     26     -15.5536      2.00000
     27     -15.4557      2.00000
     28     -15.4532      2.00000
     29     -15.4403      2.00000
     30     -15.4380      2.00000
     31     -15.4104      2.00000
     32     -15.4093      2.00000
     33     -15.3288      2.00000
     34     -15.3281      2.00000
     35     -15.2883      2.00000
     36     -15.2866      2.00000
     37     -15.2756      2.00000
     38     -15.2714      2.00000
     39     -15.2349      2.00000
     40     -15.2329      2.00000
     41     -15.1930      2.00000
     42     -15.1918      2.00000
     43     -15.1288      2.00000
     44     -15.1281      2.00000
     45     -15.1111      2.00000
     46     -15.1069      2.00000
     47     -14.9905      2.00000
     48     -14.9892      2.00000
     49     -10.3838      2.00000
     50     -10.3802      2.00000
     51     -10.2186      2.00000
     52     -10.2163      2.00000
     53      -9.9215      2.00000
     54      -9.9167      2.00000
     55      -9.7062      2.00000
     56      -9.7006      2.00000
     57      -9.5434      2.00000
     58      -9.5350      2.00000
     59      -9.4062      2.00000
     60      -9.4021      2.00000
     61      -9.2995      2.00000
     62      -9.2948      2.00000
     63      -9.1911      2.00000
     64      -9.1877      2.00000
     65      -8.9365      2.00000
     66      -8.9345      2.00000
     67      -2.4838      2.00000
     68      -2.4784      2.00000
     69      -2.1199      2.00000
     70      -2.1176      2.00000
     71      -1.9749      2.00000
     72      -1.9696      2.00000
     73      -1.8204      2.00000
     74      -1.8170      2.00000
     75      -1.5945      2.00000
     76      -1.5935      2.00000
     77      -1.4299      2.00000
     78      -1.4253      2.00000
     79      -1.3457      2.00000
     80      -1.3410      2.00000
     81      -1.1983      2.00000
     82      -1.1946      2.00000
     83      -1.0016      2.00000
     84      -0.9985      2.00000
     85      -0.9510      2.00000
     86      -0.9470      2.00000
     87      -0.8917      2.00000
     88      -0.8859      2.00000
     89      -0.7703      2.00000
     90      -0.7632      2.00000
     91      -0.5640      2.00000
     92      -0.5576      2.00000
     93      -0.4441      2.00000
     94      -0.4435      2.00000
     95      -0.4289      2.00000
     96      -0.4195      2.00000
     97      -0.2317      2.00000
     98      -0.2264      2.00000
     99      -0.2121      2.00000
    100      -0.2088      2.00000
    101      -0.1033      2.00000
    102      -0.0957      2.00000
    103      -0.0090      2.00000
    104      -0.0045      2.00000
    105       0.0856      2.00000
    106       0.0895      2.00000
    107       0.1093      2.00000
    108       0.1127      2.00000
    109       0.3033      2.00000
    110       0.3142      2.00000
    111       0.3870      2.00000
    112       0.3888      2.00000
    113       0.4780      2.00000
    114       0.4855      2.00000
    115       0.7028      2.00000
    116       0.7099      2.00000
    117       0.8323      2.00000
    118       0.8396      2.00000
    119       1.1337      2.00000
    120       1.1368      2.00000
    121       2.4982      1.75329
    122       2.5006      1.74009
    123       2.5802      1.17174
    124       2.5811      1.16431
    125       2.6367      0.69962
    126       2.6377      0.69157
    127       2.6496      0.59887
    128       2.6511      0.58708
    129       2.6698      0.45136
    130       2.6701      0.44955
    131       2.6805      0.37978
    132       2.6810      0.37679
    133       2.6994      0.26644
    134       2.6997      0.26494
    135       2.7042      0.24031
    136       2.7045      0.23858
    137       2.7230      0.14944
    138       2.7237      0.14624
    139       2.7317      0.11340
    140       2.7324      0.11035
    141       2.7418      0.07596
    142       2.7427      0.07281
    143       2.7463      0.06110
    144       2.7467      0.05978
    145       2.7501      0.04929
    146       2.7505      0.04796
    147       2.7552      0.03425
    148       2.7556      0.03334
    149       2.7632      0.01330
    150       2.7638      0.01195
    151       2.7772     -0.01667
    152       2.7791     -0.02014


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.377 -18.249   0.060  -0.115   0.047  -0.038   0.069  -0.028
-18.249   9.382  -0.029   0.055  -0.022   0.023  -0.043   0.017
  0.060  -0.029  13.403   0.000   0.002  -6.391  -0.000  -0.001
 -0.115   0.055   0.000  13.395  -0.000  -0.000  -6.373  -0.002
  0.047  -0.022   0.002  -0.000  13.392  -0.001  -0.002  -6.377
 -0.038   0.023  -6.391  -0.000  -0.001  14.265   0.001   0.003
  0.069  -0.043  -0.000  -6.373  -0.002   0.001  14.248   0.002
 -0.028   0.017  -0.001  -0.002  -6.377   0.003   0.002  14.249
  0.003   0.000   0.017  -0.001   0.018  -0.008   0.000  -0.009
  0.001   0.000  -0.035   0.019  -0.001   0.015  -0.010   0.000
 -0.000   0.000  -0.011  -0.045  -0.010   0.006   0.019   0.004
 -0.000   0.000  -0.001   0.014  -0.036   0.000  -0.007   0.015
 -0.004   0.001  -0.020  -0.001   0.014   0.010   0.000  -0.006
 -0.005  -0.000  -0.032   0.002  -0.035   0.016  -0.000   0.019
 -0.002  -0.000   0.066  -0.037   0.002  -0.033   0.020  -0.000
  0.002  -0.001   0.021   0.084   0.018  -0.012  -0.040  -0.008
 -0.000  -0.000   0.002  -0.027   0.069  -0.000   0.014  -0.033
  0.009  -0.002   0.039   0.001  -0.026  -0.021  -0.000   0.013
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.009  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.004   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.009  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.031   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.001   0.001
 -0.031   0.569   0.013  -0.133   0.042  -0.002   0.023  -0.008  -0.020  -0.051  -0.083   0.034  -0.046  -0.004  -0.011  -0.012
  0.003   0.013   2.022  -0.003  -0.007  -0.007   0.002   0.005   0.019  -0.077   0.012  -0.033   0.016  -0.001  -0.006   0.003
 -0.008  -0.133  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.014  -0.080   0.000   0.000  -0.004  -0.001  -0.006
  0.004   0.042  -0.007   0.003   2.020   0.005  -0.002  -0.005   0.009  -0.031  -0.034  -0.073   0.036  -0.001  -0.003  -0.002
 -0.000  -0.002  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.019  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.023   0.002   0.005  -0.002  -0.001   0.004   0.000   0.011  -0.008   0.018   0.002  -0.000   0.002  -0.001   0.003
  0.002  -0.008   0.005  -0.002  -0.005  -0.001   0.000   0.006  -0.004   0.011   0.011   0.018  -0.009  -0.001   0.002   0.002
  0.008  -0.020   0.019  -0.031   0.009  -0.007   0.011  -0.004   0.354  -0.045   0.107   0.018   0.010   0.051  -0.008   0.018
  0.005  -0.051  -0.077   0.014  -0.031   0.019  -0.008   0.011  -0.045   0.336  -0.047   0.101   0.047  -0.008   0.049  -0.006
  0.013  -0.083   0.012  -0.080  -0.034  -0.005   0.018   0.011   0.107  -0.047   0.323   0.020   0.038   0.019  -0.006   0.044
 -0.004   0.034  -0.033   0.000  -0.073   0.012   0.002   0.018   0.018   0.101   0.020   0.298   0.061   0.001   0.017   0.004
  0.001  -0.046   0.016   0.000   0.036  -0.004  -0.000  -0.009   0.010   0.047   0.038   0.061   0.480   0.002   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.051  -0.008   0.019   0.001   0.002   0.008  -0.002   0.003
  0.001  -0.011  -0.006  -0.001  -0.003   0.003  -0.001   0.002  -0.008   0.049  -0.006   0.017   0.010  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.002   0.018  -0.006   0.044   0.004   0.005   0.003  -0.001   0.007
 -0.000   0.005  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.016   0.004   0.043   0.011  -0.000   0.003   0.001
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.010   0.005   0.010   0.067   0.000   0.002   0.001
 -0.013   0.073  -0.028   0.026  -0.076   0.017  -0.013   0.012  -0.109   0.047  -0.151  -0.109  -0.265  -0.016   0.005  -0.022
  0.032  -0.396  -0.005  -0.017  -0.006   0.020  -0.029   0.000  -0.302   0.138  -0.134   0.034   0.069  -0.047   0.025  -0.020
 -0.006   0.204  -0.157  -0.031   0.075   0.024   0.016  -0.037   0.042  -0.327   0.048  -0.208  -0.245   0.008  -0.056   0.008
  0.000   0.105   0.029  -0.158  -0.021  -0.012   0.019  -0.000   0.158  -0.042  -0.092  -0.056  -0.047   0.024  -0.010  -0.014
  0.022  -0.201   0.078   0.057  -0.134  -0.039  -0.009   0.016  -0.043  -0.222   0.022  -0.335  -0.259  -0.005  -0.035   0.003
  0.002   0.046   0.061  -0.001   0.077  -0.028   0.005  -0.025   0.064  -0.242  -0.010  -0.186  -0.225   0.010  -0.041  -0.001
 -0.017  -0.017   0.129   0.037  -0.002  -0.030  -0.020   0.001  -0.182   0.189  -0.141   0.045   0.459  -0.031   0.033  -0.020
  0.013  -0.055   0.047  -0.029   0.088  -0.024   0.014  -0.015   0.164  -0.030   0.155   0.124   0.279   0.021  -0.003   0.024
 -0.036   0.429   0.008   0.009   0.001  -0.022   0.033   0.002   0.325  -0.170   0.159  -0.043  -0.069   0.053  -0.030   0.022
  0.007  -0.219   0.187   0.040  -0.089  -0.033  -0.019   0.042  -0.010   0.397  -0.089   0.243   0.248  -0.006   0.066  -0.012
 -0.000  -0.091  -0.031   0.175   0.027   0.012  -0.023  -0.001  -0.186   0.053   0.125   0.054   0.041  -0.028   0.011   0.019
 -0.024   0.229  -0.092  -0.061   0.151   0.043   0.009  -0.021   0.066   0.245  -0.060   0.384   0.293   0.007   0.039  -0.006
 -0.002  -0.045  -0.069   0.005  -0.090   0.030  -0.007   0.029  -0.053   0.292  -0.007   0.223   0.229  -0.009   0.047  -0.001
  0.017   0.016  -0.146  -0.043  -0.001   0.034   0.022   0.001   0.232  -0.209   0.139  -0.033  -0.554   0.037  -0.036   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0432: real time      0.0432
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7596: real time      0.7596
    STRESS:  cpu time      1.0780: real time      1.0783
    FORCOR:  cpu time      0.0211: real time      0.0211
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4785.88310  4364.81066-14127.19625     4.67506     1.52429   276.13826
  Hartree  9672.37143  9147.54544 -6999.77606     2.45600     0.29711   121.18054
  E(xc)   -1031.27580 -1030.72081 -1035.04243     0.01364     0.00514     0.93966
  Local  -19412.32288-18463.08712 16192.43444    -7.15425    -1.82357  -396.98810
  n-local  2083.41157  2082.73244  2097.00681    -0.03191    -0.06231    -4.67761
  augment  -543.12425  -542.57900  -538.66787    -0.04409     0.01392    -0.33816
  Kinetic  3922.71434  3915.21904  3895.06745     0.17941     0.41886     5.73980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.63184   -12.36870    -2.46326     0.09385     0.37345     1.99438
  in kB     -11.02331   -15.79547    -3.14572     0.11985     0.47691     2.54693
  external pressure =       -9.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.604E+02 -.126E+03 0.614E+03   0.582E+02 0.124E+03 -.608E+03   0.204E+01 0.329E+01 -.521E+01   0.953E-03 -.125E-01 -.137E-01
   -.937E+02 -.236E+03 -.594E+03   0.906E+02 0.234E+03 0.588E+03   0.302E+01 0.178E+01 0.530E+01   0.336E-02 -.181E-01 -.886E-02
   0.890E+02 -.157E+03 -.594E+01   -.871E+02 0.158E+03 0.217E+01   -.199E+01 -.664E+00 0.382E+01   -.203E-02 -.258E-01 -.177E-01
   -.602E+02 0.126E+03 0.615E+03   0.579E+02 -.123E+03 -.609E+03   0.205E+01 -.326E+01 -.524E+01   -.886E-02 0.235E-01 -.238E-01
   -.947E+02 0.237E+03 -.593E+03   0.917E+02 -.235E+03 0.588E+03   0.310E+01 -.176E+01 0.520E+01   -.325E-02 0.228E-01 0.210E-02
   0.907E+02 0.156E+03 -.626E+01   -.887E+02 -.157E+03 0.252E+01   -.209E+01 0.746E+00 0.371E+01   0.931E-02 0.246E-01 -.122E-01
   0.210E+02 -.245E+02 0.673E+03   -.198E+02 0.236E+02 -.667E+03   -.123E+01 0.281E+00 -.524E+01   -.379E-03 -.745E-02 0.360E-02
   0.243E+01 0.518E+02 -.546E+03   -.306E+01 -.495E+02 0.542E+03   0.683E+00 -.220E+01 0.422E+01   -.814E-02 -.181E-01 -.894E-02
   0.197E+02 0.143E+02 -.870E+02   -.197E+02 -.137E+02 0.838E+02   0.123E+00 -.694E+00 0.329E+01   -.507E-02 -.367E-02 -.207E-01
   0.218E+02 0.246E+02 0.672E+03   -.206E+02 -.236E+02 -.666E+03   -.127E+01 -.443E+00 -.525E+01   -.250E-02 0.422E-03 0.169E-02
   0.921E+00 -.546E+02 -.545E+03   -.154E+01 0.523E+02 0.540E+03   0.672E+00 0.233E+01 0.427E+01   0.653E-02 0.115E-01 -.216E-01
   0.206E+02 -.137E+02 -.866E+02   -.206E+02 0.130E+02 0.835E+02   0.687E-01 0.752E+00 0.322E+01   -.112E-03 -.162E-03 -.191E-01
   0.139E+02 -.509E+02 0.355E+03   -.127E+02 0.517E+02 -.354E+03   -.958E+00 -.121E+01 -.106E+01   -.354E-02 -.312E-02 -.776E-02
   0.145E+02 -.871E+02 -.337E+03   -.151E+02 0.863E+02 0.337E+03   0.540E+00 0.894E+00 0.141E+00   -.598E-02 0.125E-01 -.210E-02
   0.578E+01 -.342E+01 0.203E+02   -.593E+01 0.328E+01 -.198E+02   0.220E+00 0.209E+00 -.446E+00   -.203E-01 -.407E-02 -.144E-01
   0.140E+02 0.507E+02 0.356E+03   -.129E+02 -.516E+02 -.355E+03   -.959E+00 0.121E+01 -.108E+01   0.629E-02 0.588E-02 -.684E-02
   0.139E+02 0.901E+02 -.337E+03   -.144E+02 -.891E+02 0.337E+03   0.539E+00 -.105E+01 0.127E+00   0.554E-02 0.199E-02 -.140E-02
   0.581E+01 0.271E+01 0.216E+02   -.598E+01 -.257E+01 -.212E+02   0.208E+00 -.234E+00 -.439E+00   0.246E-01 0.280E-02 -.377E-02
   0.509E+02 0.563E+02 0.345E+03   -.519E+02 -.558E+02 -.345E+03   0.148E+01 -.612E-01 0.617E-01   0.941E-02 0.851E-02 -.124E-01
   0.111E+03 0.128E+03 -.367E+03   -.110E+03 -.128E+03 0.367E+03   -.381E+00 -.772E-01 -.793E-01   0.126E-02 0.182E-01 0.374E-02
   -.247E+02 0.587E+02 0.381E+02   0.251E+02 -.593E+02 -.385E+02   -.384E+00 0.464E+00 0.349E+00   0.434E-02 0.310E-01 -.227E-01
   0.508E+02 -.556E+02 0.345E+03   -.518E+02 0.551E+02 -.345E+03   0.147E+01 0.153E-01 0.293E-01   -.327E-02 -.117E-01 0.194E-02
   0.110E+03 -.129E+03 -.365E+03   -.110E+03 0.129E+03 0.366E+03   -.349E+00 0.555E-01 -.178E+00   -.172E-01 -.171E-01 -.161E-02
   -.241E+02 -.587E+02 0.366E+02   0.246E+02 0.592E+02 -.370E+02   -.418E+00 -.448E+00 0.384E+00   -.107E-01 -.122E-01 -.178E-01
   -.523E+02 -.721E+02 -.783E+02   0.521E+02 0.713E+02 0.785E+02   0.174E+00 0.835E+00 -.148E+00   0.171E-01 -.878E-02 -.170E-01
   -.194E+02 -.545E+02 0.311E+03   0.204E+02 0.554E+02 -.310E+03   -.159E+01 -.146E+01 -.152E+01   0.145E-01 -.151E-01 0.254E-02
   -.798E+02 -.820E+02 -.347E+03   0.792E+02 0.818E+02 0.347E+03   0.648E+00 0.233E+00 0.214E+00   0.128E-01 -.243E-01 -.387E-02
   -.521E+02 0.730E+02 -.763E+02   0.519E+02 -.722E+02 0.763E+02   0.150E+00 -.844E+00 -.423E-01   -.137E-02 0.229E-02 -.150E-01
   -.203E+02 0.545E+02 0.311E+03   0.212E+02 -.553E+02 -.310E+03   -.157E+01 0.142E+01 -.146E+01   -.176E-01 0.498E-02 -.850E-02
   -.799E+02 0.804E+02 -.348E+03   0.793E+02 -.803E+02 0.347E+03   0.659E+00 -.126E+00 0.205E+00   -.129E-02 0.156E-01 -.483E-02
 -----------------------------------------------------------------------------------------------
   -.465E+01 0.742E-02 -.689E+01   0.000E+00 -.426E-13 0.739E-12   0.465E+01 -.140E-01 0.715E+01   0.447E-02 0.440E-02 -.271E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.245889      0.668264      0.531542
      1.72356      4.16304      4.43243        -0.009509     -0.023630      0.014850
      5.58444      3.18616      2.26985        -0.005135     -0.025196      0.034280
      5.59290     10.85131      0.43811        -0.249742     -0.667369      0.528111
      5.43275     11.14463      4.44203         0.043558      0.059069     -0.035679
      1.86264     12.12950      2.28150        -0.017587      0.064689     -0.036070
      0.94817      0.63679      0.43811        -0.086031     -0.574473      0.576961
      0.53108      0.60938      4.33766         0.042483      0.051392     -0.022107
      6.35018      7.16225      2.27653         0.096719     -0.050097      0.077857
      4.66562     14.69641      0.43811        -0.094259      0.532819      0.602785
      4.25175     14.68982      4.32823         0.054100     -0.000276     -0.005390
      2.63815      8.15719      2.28089         0.046803      0.066515      0.058357
      1.06958      7.21918      0.43811         0.207398     -0.411826     -0.214108
      0.87563      6.70363      4.14652        -0.027908      0.052064     -0.051424
      6.11490      0.40176      2.36739         0.051845      0.064270     -0.043249
      4.78703      8.11402      0.43811         0.199284      0.400682     -0.215949
      4.58707      8.61686      4.15874        -0.021273     -0.111495     -0.059418
      2.39384     14.92047      2.36604         0.060403     -0.088081     -0.061917
      2.71433     10.43072      0.43811         0.500600      0.435036      0.172731
      2.95859     12.32336      4.95752         0.037928      0.020612      0.035878
      4.69023     12.62367      2.26250         0.033959     -0.026787     -0.006493
      6.43178      4.90248      0.43811         0.504473     -0.459397      0.161923
      6.68039      2.98721      4.96397         0.073016     -0.035561     -0.020580
      0.97700      2.69703      2.25648         0.017282      0.042998      0.022827
      3.61919      5.25268      2.57113         0.004720      0.042645     -0.038655
      3.75909      2.19525      0.43811        -0.659343     -0.610798     -0.953550
      2.86769      1.66805      5.32302         0.055160      0.011951     -0.052150
      7.32911     10.06892      2.56073        -0.009171     -0.044529      0.006055
      0.04164     13.13795      0.43811        -0.661667      0.582865     -0.938110
     -0.85132     13.62489      5.33372         0.057781      0.033641     -0.069308
 -----------------------------------------------------------------------------------
    total drift:                               -0.001401     -0.002178     -0.011522


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.18680907 eV

  energy  without entropy=     -190.68580300  energy(sigma->0) =     -191.01980705
 
 d Force = 0.4058550E-02[ 0.634E-03, 0.748E-02]  d Energy = 0.4190280E-02-0.132E-03
 d Force =-0.2460176E+02[-0.247E+02,-0.245E+02]  d Ewald  =-0.2460171E+02-0.448E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0250: real time      0.0250


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.63184      0.09385      1.99438
      0.09385    -12.36870      0.37345
      1.99438      0.37345     -2.46326
  FORCES: max atom, RMS     0.133888    0.066544
  FORCE total and by dimension    0.364478    0.111495
  Stress total and by dimension   15.550329   12.368700


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0078
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1957: real time      0.1958
     LOOP+:  cpu time     63.8717: real time     64.0467


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0212
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8874: real time      1.8893
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.9572: real time      1.9599

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4306888E-01  (-0.7211282E+00)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4821463 magnetization 

 Broyden mixing:
  rms(total) = 0.16476E+00    rms(broyden)= 0.16474E+00
  rms(prec ) = 0.17015E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11858.69597730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02492882
  PAW double counting   =     19629.24994163   -19297.87413116
  entropy T*S    EENTRO =        -0.48783797
  eigenvalues    EBANDS =     -2268.26292684
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.14374458 eV

  energy without entropy =     -190.65590662  energy(sigma->0) =     -190.98113193


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0218
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.7848: real time      2.7867
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8546: real time      2.8580

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.3399217E+00  (-0.1780616E+00)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.0867178 magnetization 

 Broyden mixing:
  rms(total) = 0.15113E+01    rms(broyden)= 0.15112E+01
  rms(prec ) = 0.20458E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0373
  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11858.10692629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01712465
  PAW double counting   =     19643.33141668   -19311.91968248
  entropy T*S    EENTRO =        -0.43677792
  eigenvalues    EBANDS =     -2269.27107918
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.48366629 eV

  energy without entropy =     -191.04688837  energy(sigma->0) =     -191.33807365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0210
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      3.1095: real time      3.1335
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0448
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1805: real time      3.2052

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.2353439E+00  (-0.1906206E+00)
 number of electron     252.0000008 magnetization 
 augmentation part      -28.4013487 magnetization 

 Broyden mixing:
  rms(total) = 0.47143E+00    rms(broyden)= 0.47086E+00
  rms(prec ) = 0.62782E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1381
  0.2505  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11858.30215183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02235713
  PAW double counting   =     19643.59853497   -19312.21825448
  entropy T*S    EENTRO =        -0.44437732
  eigenvalues    EBANDS =     -2268.80668911
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24832238 eV

  energy without entropy =     -190.80394506  energy(sigma->0) =     -191.10019661


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1381: real time      3.1387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2072: real time      3.2084

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.1663357E+00  (-0.2082407E+00)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4034691 magnetization 

 Broyden mixing:
  rms(total) = 0.10352E+01    rms(broyden)= 0.10350E+01
  rms(prec ) = 0.14217E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2291
  0.6240  0.0376  0.0257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.25241209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02502997
  PAW double counting   =     19643.96867785   -19312.61714251
  entropy T*S    EENTRO =        -0.39408324
  eigenvalues    EBANDS =     -2268.04698630
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.41465808 eV

  energy without entropy =     -191.02057484  energy(sigma->0) =     -191.28329700


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0041: real time      3.0107
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0756: real time      3.0825

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.2732390E+00  (-0.2159422E+00)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.1217226 magnetization 

 Broyden mixing:
  rms(total) = 0.21840E+01    rms(broyden)= 0.21838E+01
  rms(prec ) = 0.29953E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2143
  0.7668  0.0478  0.0250  0.0178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11860.34318623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.03490353
  PAW double counting   =     19644.70805780   -19313.41874180
  entropy T*S    EENTRO =        -0.31497192
  eigenvalues    EBANDS =     -2267.25621673
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.68789710 eV

  energy without entropy =     -191.37292518  energy(sigma->0) =     -191.58290646


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0213
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9145: real time      2.9173
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9867: real time      2.9898

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.3506068E+00  (-0.3247624E+00)
 number of electron     252.0000008 magnetization 
 augmentation part      -28.4357007 magnetization 

 Broyden mixing:
  rms(total) = 0.67454E+00    rms(broyden)= 0.67418E+00
  rms(prec ) = 0.89744E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1848
  0.7945  0.0478  0.0386  0.0245  0.0186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11860.37820606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.04360922
  PAW double counting   =     19645.24975606   -19314.04812457
  entropy T*S    EENTRO =        -0.42417173
  eigenvalues    EBANDS =     -2266.68241145
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.33729030 eV

  energy without entropy =     -190.91311857  energy(sigma->0) =     -191.19589972


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0207
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0167: real time      3.0190
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0879: real time      3.0905

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.1115755E+00  (-0.6744840E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.5027513 magnetization 

 Broyden mixing:
  rms(total) = 0.38874E+00    rms(broyden)= 0.38856E+00
  rms(prec ) = 0.52129E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1620
  0.7947  0.0526  0.0526  0.0299  0.0236  0.0188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11860.46750432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.04224993
  PAW double counting   =     19645.35085962   -19314.12814569
  entropy T*S    EENTRO =        -0.48010123
  eigenvalues    EBANDS =     -2266.44533136
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22571481 eV

  energy without entropy =     -190.74561358  energy(sigma->0) =     -191.06568106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0220: real time      0.0223
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9479: real time      2.9954
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0429: real time      0.0488
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0189: real time      3.0725

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1825681E-01  (-0.2902815E-01)
 number of electron     252.0000008 magnetization 
 augmentation part      -28.5995807 magnetization 

 Broyden mixing:
  rms(total) = 0.16250E+00    rms(broyden)= 0.16234E+00
  rms(prec ) = 0.22093E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1744
  0.7479  0.2949  0.0592  0.0513  0.0262  0.0193  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11860.36567981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.04171461
  PAW double counting   =     19645.29766446   -19314.06247559
  entropy T*S    EENTRO =        -0.45518070
  eigenvalues    EBANDS =     -2266.56575920
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20745799 eV

  energy without entropy =     -190.75227729  energy(sigma->0) =     -191.05573109


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0201
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.8030: real time      2.8032
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8722: real time      2.8729

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.3008536E-01  (-0.2496624E-01)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4001255 magnetization 

 Broyden mixing:
  rms(total) = 0.48242E+00    rms(broyden)= 0.48236E+00
  rms(prec ) = 0.65582E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1663
  0.7085  0.4088  0.0592  0.0539  0.0193  0.0219  0.0262  0.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.91046908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02983868
  PAW double counting   =     19644.22761564   -19312.91050597
  entropy T*S    EENTRO =        -0.51963434
  eigenvalues    EBANDS =     -2267.05664653
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23754336 eV

  energy without entropy =     -190.71790901  energy(sigma->0) =     -191.06433191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8652: real time      2.8656
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9351: real time      2.9358

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.3210832E-01  (-0.1903071E-01)
 number of electron     252.0000008 magnetization 
 augmentation part      -28.4927881 magnetization 

 Broyden mixing:
  rms(total) = 0.16345E+00    rms(broyden)= 0.16330E+00
  rms(prec ) = 0.21714E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1547
  0.6812  0.4320  0.0683  0.0683  0.0460  0.0193  0.0218  0.0257  0.0297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.46477705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02731203
  PAW double counting   =     19643.90694155   -19312.56322171
  entropy T*S    EENTRO =        -0.47333538
  eigenvalues    EBANDS =     -2267.54061271
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20543503 eV

  energy without entropy =     -190.73209965  energy(sigma->0) =     -191.04765657


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7553: real time      2.7557
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8249: real time      2.8257

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.1783051E-02  (-0.7583915E-02)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4474926 magnetization 

 Broyden mixing:
  rms(total) = 0.12786E+00    rms(broyden)= 0.12781E+00
  rms(prec ) = 0.17512E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1599
  0.6366  0.3536  0.3536  0.0640  0.0477  0.0477  0.0193  0.0219  0.0283  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.42306850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02568048
  PAW double counting   =     19643.82390005   -19312.47774669
  entropy T*S    EENTRO =        -0.50061950
  eigenvalues    EBANDS =     -2267.55405607
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20365198 eV

  energy without entropy =     -190.70303248  energy(sigma->0) =     -191.03677881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8340: real time      2.8345
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9061: real time      2.9069

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.8588735E-02  (-0.9229705E-02)
 number of electron     252.0000008 magnetization 
 augmentation part      -28.4920270 magnetization 

 Broyden mixing:
  rms(total) = 0.23856E+00    rms(broyden)= 0.23852E+00
  rms(prec ) = 0.32569E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2177
  0.7936  0.7936  0.5112  0.0641  0.0546  0.0500  0.0347  0.0193  0.0219  0.0265
  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.59825507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02603073
  PAW double counting   =     19643.89637641   -19312.54559070
  entropy T*S    EENTRO =        -0.47544478
  eigenvalues    EBANDS =     -2267.41761554
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21224071 eV

  energy without entropy =     -190.73679593  energy(sigma->0) =     -191.05375912


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9189: real time      2.9191
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9896: real time      2.9901

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.7205188E-02  (-0.7857680E-02)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4701601 magnetization 

 Broyden mixing:
  rms(total) = 0.13534E+00    rms(broyden)= 0.13528E+00
  rms(prec ) = 0.17471E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2201
  0.8886  0.8886  0.5027  0.0623  0.0623  0.0575  0.0504  0.0351  0.0193  0.0219
  0.0266  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.77242216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02622819
  PAW double counting   =     19644.05613183   -19312.70496975
  entropy T*S    EENTRO =        -0.49241037
  eigenvalues    EBANDS =     -2267.21985152
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20503553 eV

  energy without entropy =     -190.71262516  energy(sigma->0) =     -191.04089874


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7830: real time      2.7835
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8532: real time      2.8540

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.4229694E-02  (-0.3172054E-02)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4844355 magnetization 

 Broyden mixing:
  rms(total) = 0.63212E-01    rms(broyden)= 0.63162E-01
  rms(prec ) = 0.86030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2336
  0.9698  0.9698  0.4857  0.2468  0.0696  0.0617  0.0541  0.0513  0.0343  0.0193
  0.0219  0.0265  0.0255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.79573005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02597474
  PAW double counting   =     19644.08895539   -19312.73372017
  entropy T*S    EENTRO =        -0.48762732
  eigenvalues    EBANDS =     -2267.20091668
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20080583 eV

  energy without entropy =     -190.71317852  energy(sigma->0) =     -191.03826339


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8476: real time      2.8478
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9180: real time      2.9184

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.1945684E-02  (-0.2366965E-02)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4766834 magnetization 

 Broyden mixing:
  rms(total) = 0.10726E+00    rms(broyden)= 0.10724E+00
  rms(prec ) = 0.14268E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2745
  1.2142  1.2142  0.5023  0.5023  0.0690  0.0621  0.0538  0.0521  0.0458  0.0343
  0.0193  0.0219  0.0255  0.0265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.78540252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02482515
  PAW double counting   =     19644.07893864   -19312.71707031
  entropy T*S    EENTRO =        -0.49135930
  eigenvalues    EBANDS =     -2267.21494141
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20275152 eV

  energy without entropy =     -190.71139221  energy(sigma->0) =     -191.03896508


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7745: real time      2.8062
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0458: real time      0.0458
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8467: real time      2.8786

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.2490962E-02  (-0.1382216E-02)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4614903 magnetization 

 Broyden mixing:
  rms(total) = 0.37152E-01    rms(broyden)= 0.37117E-01
  rms(prec ) = 0.47075E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3574
  1.6059  1.6059  0.6419  0.6419  0.4542  0.0691  0.0628  0.0551  0.0512  0.0456
  0.0342  0.0193  0.0219  0.0255  0.0265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.66708912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02213916
  PAW double counting   =     19644.02508432   -19312.64192136
  entropy T*S    EENTRO =        -0.49601412
  eigenvalues    EBANDS =     -2267.34471767
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20026055 eV

  energy without entropy =     -190.70424643  energy(sigma->0) =     -191.03492251


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7313: real time      2.7314
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8011: real time      2.8015

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.7338298E-04  (-0.5070872E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4616065 magnetization 

 Broyden mixing:
  rms(total) = 0.28771E-01    rms(broyden)= 0.28760E-01
  rms(prec ) = 0.36374E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4104
  1.9069  1.9069  0.7230  0.7230  0.4479  0.4479  0.0690  0.0629  0.0551  0.0512
  0.0457  0.0342  0.0193  0.0219  0.0255  0.0265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.62267836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02009690
  PAW double counting   =     19643.84897777   -19312.44850182
  entropy T*S    EENTRO =        -0.49643610
  eigenvalues    EBANDS =     -2267.40405056
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20033394 eV

  energy without entropy =     -190.70389783  energy(sigma->0) =     -191.03485524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4545: real time      2.4549
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.5254: real time      2.5260

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.5613804E-04  (-0.2024848E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4549826 magnetization 

 Broyden mixing:
  rms(total) = 0.29683E-01    rms(broyden)= 0.29676E-01
  rms(prec ) = 0.39358E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4562
  2.6331  1.7002  0.7840  0.7840  0.5142  0.5142  0.4144  0.0690  0.0629  0.0551
  0.0512  0.0457  0.0342  0.0193  0.0219  0.0255  0.0265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.59557044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01920798
  PAW double counting   =     19643.54735844   -19312.13169936
  entropy T*S    EENTRO =        -0.49845600
  eigenvalues    EBANDS =     -2267.44348894
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20039008 eV

  energy without entropy =     -190.70193408  energy(sigma->0) =     -191.03423808


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6528: real time      2.6529
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7222: real time      2.7226

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.4014551E-03  (-0.4342056E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4580202 magnetization 

 Broyden mixing:
  rms(total) = 0.49013E-01    rms(broyden)= 0.49004E-01
  rms(prec ) = 0.63890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4571
  2.9666  1.6230  0.8198  0.8198  0.5431  0.5431  0.4343  0.0193  0.0219  0.0255
  0.0265  0.0342  0.0457  0.0512  0.0551  0.0629  0.0691  0.0672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.65197765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.01987189
  PAW double counting   =     19643.28230431   -19311.86233995
  entropy T*S    EENTRO =        -0.49896971
  eigenvalues    EBANDS =     -2267.39193868
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20079153 eV

  energy without entropy =     -190.70182182  energy(sigma->0) =     -191.03446830


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.3775: real time      2.3779
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.4477: real time      2.4484

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.5282143E-03  (-0.3844651E-03)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4609927 magnetization 

 Broyden mixing:
  rms(total) = 0.19544E-01    rms(broyden)= 0.19528E-01
  rms(prec ) = 0.25882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5185
  3.7604  1.4013  0.9978  0.9978  0.6445  0.6445  0.4636  0.4636  0.0193  0.0219
  0.0255  0.0265  0.0342  0.0457  0.0512  0.0551  0.0629  0.0690  0.0667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.68753913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02037184
  PAW double counting   =     19643.14387062   -19311.72184759
  entropy T*S    EENTRO =        -0.49790976
  eigenvalues    EBANDS =     -2267.35946753
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20026332 eV

  energy without entropy =     -190.70235356  energy(sigma->0) =     -191.03429340


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0210
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.1273: real time      2.1274
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1986: real time      2.1998

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5686034E-05  (-0.9930525E-04)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4623725 magnetization 

 Broyden mixing:
  rms(total) = 0.15623E-01    rms(broyden)= 0.15619E-01
  rms(prec ) = 0.21301E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5531
  4.0588  1.3213  1.1668  1.1668  0.6821  0.6821  0.5188  0.5188  0.4687  0.0193
  0.0219  0.0255  0.0265  0.0342  0.0457  0.0512  0.0551  0.0629  0.0690  0.0668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.71865500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02133129
  PAW double counting   =     19642.81323751   -19311.38856135
  entropy T*S    EENTRO =        -0.49798501
  eigenvalues    EBANDS =     -2267.33189469
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20026900 eV

  energy without entropy =     -190.70228400  energy(sigma->0) =     -191.03427400


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7343: real time      1.7344
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8048: real time      1.8052

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1256053E-04  (-0.3347776E-04)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4649607 magnetization 

 Broyden mixing:
  rms(total) = 0.92865E-02    rms(broyden)= 0.92831E-02
  rms(prec ) = 0.12153E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5881
  4.2552  1.3340  1.3340  1.3069  0.7581  0.7581  0.5712  0.5712  0.4912  0.4912
  0.0193  0.0219  0.0255  0.0265  0.0342  0.0457  0.0512  0.0551  0.0629  0.0690
  0.0668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.74195557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02207552
  PAW double counting   =     19642.64841773   -19311.22408461
  entropy T*S    EENTRO =        -0.49675712
  eigenvalues    EBANDS =     -2267.31021064
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20025644 eV

  energy without entropy =     -190.70349932  energy(sigma->0) =     -191.03467073


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6994: real time      1.7000
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7712: real time      1.7721

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.6425944E-05  (-0.1543685E-04)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4668845 magnetization 

 Broyden mixing:
  rms(total) = 0.63143E-02    rms(broyden)= 0.63116E-02
  rms(prec ) = 0.82822E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  4.4468  1.5489  1.5489  1.1943  0.8709  0.8709  0.6383  0.6383  0.4867  0.4976
  0.4976  0.0193  0.0219  0.0255  0.0265  0.0342  0.0457  0.0512  0.0551  0.0629
  0.0690  0.0668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.76809598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02275261
  PAW double counting   =     19642.53572187   -19311.11293398
  entropy T*S    EENTRO =        -0.49660046
  eigenvalues    EBANDS =     -2267.28335232
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20025002 eV

  energy without entropy =     -190.70364955  energy(sigma->0) =     -191.03471653


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7194: real time      1.7195
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7441: real time      1.7445

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.4009016E-05  (-0.8940360E-05)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4668845 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4937.27063297
  -Hartree energ DENC   =    -11859.77583064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.02294768
  PAW double counting   =     19642.51312509   -19311.09077016
  entropy T*S    EENTRO =        -0.49623605
  eigenvalues    EBANDS =     -2267.27574017
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20024601 eV

  energy without entropy =     -190.70400996  energy(sigma->0) =     -191.03483399


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8618       2 -81.8584       3 -81.8103       4 -81.8618       5 -81.8571
       6 -81.8107       7 -81.7635       8 -81.7729       9 -81.8401      10 -81.7650
      11 -81.7708      12 -81.8400      13 -88.5566      14 -88.5988      15 -89.6295
      16 -88.5489      17 -88.6027      18 -89.6230      19 -88.5202      20 -88.6541
      21 -89.5353      22 -88.5226      23 -88.6453      24 -89.5422      25 -89.1427
      26 -88.9550      27 -88.7518      28 -89.1486      29 -88.9477      30 -88.7568
 
 
 
 E-fermi :   2.6025     XC(G=0):  -6.7874     alpha+bet : -7.7536

 Fermi energy:         2.6025131405

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6290      2.00000
      2     -32.6228      2.00000
      3     -32.6127      2.00000
      4     -32.5868      2.00000
      5     -32.5205      2.00000
      6     -32.5170      2.00000
      7     -32.3569      2.00000
      8     -32.3224      2.00000
      9     -32.2884      2.00000
     10     -32.2873      2.00000
     11     -32.2484      2.00000
     12     -32.2062      2.00000
     13     -16.0604      2.00000
     14     -15.9768      2.00000
     15     -15.9616      2.00000
     16     -15.9118      2.00000
     17     -15.7794      2.00000
     18     -15.7285      2.00000
     19     -15.7246      2.00000
     20     -15.7143      2.00000
     21     -15.6645      2.00000
     22     -15.6562      2.00000
     23     -15.6357      2.00000
     24     -15.5843      2.00000
     25     -15.5589      2.00000
     26     -15.5407      2.00000
     27     -15.5068      2.00000
     28     -15.4599      2.00000
     29     -15.4395      2.00000
     30     -15.4337      2.00000
     31     -15.4102      2.00000
     32     -15.4070      2.00000
     33     -15.3198      2.00000
     34     -15.3126      2.00000
     35     -15.2987      2.00000
     36     -15.2810      2.00000
     37     -15.2483      2.00000
     38     -15.2359      2.00000
     39     -15.2174      2.00000
     40     -15.2057      2.00000
     41     -15.1894      2.00000
     42     -15.1639      2.00000
     43     -15.1587      2.00000
     44     -15.1052      2.00000
     45     -15.0543      2.00000
     46     -15.0041      2.00000
     47     -15.0003      2.00000
     48     -14.8513      2.00000
     49     -10.5702      2.00000
     50     -10.3588      2.00000
     51     -10.2809      2.00000
     52     -10.2011      2.00000
     53      -9.9846      2.00000
     54      -9.8635      2.00000
     55      -9.6989      2.00000
     56      -9.6831      2.00000
     57      -9.6746      2.00000
     58      -9.5493      2.00000
     59      -9.5130      2.00000
     60      -9.3000      2.00000
     61      -9.2834      2.00000
     62      -9.2776      2.00000
     63      -9.1252      2.00000
     64      -9.1126      2.00000
     65      -8.9062      2.00000
     66      -8.8575      2.00000
     67      -2.4783      2.00000
     68      -2.4030      2.00000
     69      -2.2353      2.00000
     70      -2.1319      2.00000
     71      -2.0581      2.00000
     72      -1.8984      2.00000
     73      -1.7834      2.00000
     74      -1.6804      2.00000
     75      -1.6605      2.00000
     76      -1.6446      2.00000
     77      -1.4778      2.00000
     78      -1.4303      2.00000
     79      -1.3125      2.00000
     80      -1.1448      2.00000
     81      -1.1207      2.00000
     82      -1.0972      2.00000
     83      -1.0747      2.00000
     84      -0.9831      2.00000
     85      -0.9766      2.00000
     86      -0.9369      2.00000
     87      -0.8285      2.00000
     88      -0.7501      2.00000
     89      -0.7289      2.00000
     90      -0.6874      2.00000
     91      -0.6129      2.00000
     92      -0.5761      2.00000
     93      -0.5465      2.00000
     94      -0.4616      2.00000
     95      -0.4382      2.00000
     96      -0.3923      2.00000
     97      -0.3357      2.00000
     98      -0.2386      2.00000
     99      -0.2246      2.00000
    100      -0.1837      2.00000
    101      -0.1375      2.00000
    102      -0.1015      2.00000
    103       0.0744      2.00000
    104       0.0954      2.00000
    105       0.1254      2.00000
    106       0.1307      2.00000
    107       0.1668      2.00000
    108       0.1717      2.00000
    109       0.2048      2.00000
    110       0.2534      2.00000
    111       0.3064      2.00000
    112       0.3507      2.00000
    113       0.4393      2.00000
    114       0.4587      2.00000
    115       0.5312      2.00000
    116       0.5997      2.00000
    117       0.7515      2.00000
    118       0.7911      2.00000
    119       1.1716      2.00000
    120       1.2445      2.00000
    121       2.3139      2.06020
    122       2.5533      1.40275
    123       2.5568      1.37585
    124       2.6111      0.92773
    125       2.6129      0.91193
    126       2.6439      0.65754
    127       2.6578      0.55166
    128       2.6601      0.53406
    129       2.6620      0.52058
    130       2.6683      0.47529
    131       2.6924      0.31813
    132       2.6955      0.29961
    133       2.6971      0.29048
    134       2.7050      0.24633
    135       2.7066      0.23752
    136       2.7135      0.20249
    137       2.7155      0.19274
    138       2.7208      0.16774
    139       2.7278      0.13677
    140       2.7293      0.13083
    141       2.7406      0.08710
    142       2.7412      0.08476
    143       2.7469      0.06541
    144       2.7479      0.06216
    145       2.7554      0.03935
    146       2.7594      0.02821
    147       2.7667      0.00962
    148       2.7685      0.00528
    149       2.7778     -0.01428
    150       2.7784     -0.01542
    151       2.7821     -0.02207
    152       2.7856     -0.02795

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6273      2.00000
      2     -32.6228      2.00000
      3     -32.6101      2.00000
      4     -32.5913      2.00000
      5     -32.5206      2.00000
      6     -32.5170      2.00000
      7     -32.3520      2.00000
      8     -32.3276      2.00000
      9     -32.2885      2.00000
     10     -32.2873      2.00000
     11     -32.2424      2.00000
     12     -32.2125      2.00000
     13     -16.0474      2.00000
     14     -15.9921      2.00000
     15     -15.9484      2.00000
     16     -15.9228      2.00000
     17     -15.7612      2.00000
     18     -15.7158      2.00000
     19     -15.7129      2.00000
     20     -15.6943      2.00000
     21     -15.6682      2.00000
     22     -15.6103      2.00000
     23     -15.5967      2.00000
     24     -15.5927      2.00000
     25     -15.5565      2.00000
     26     -15.5399      2.00000
     27     -15.5178      2.00000
     28     -15.4577      2.00000
     29     -15.4426      2.00000
     30     -15.4369      2.00000
     31     -15.4087      2.00000
     32     -15.3870      2.00000
     33     -15.3348      2.00000
     34     -15.3118      2.00000
     35     -15.2955      2.00000
     36     -15.2862      2.00000
     37     -15.2552      2.00000
     38     -15.2480      2.00000
     39     -15.2273      2.00000
     40     -15.2138      2.00000
     41     -15.2012      2.00000
     42     -15.1700      2.00000
     43     -15.1420      2.00000
     44     -15.1153      2.00000
     45     -15.0781      2.00000
     46     -15.0393      2.00000
     47     -15.0006      2.00000
     48     -14.9108      2.00000
     49     -10.4985      2.00000
     50     -10.3547      2.00000
     51     -10.2563      2.00000
     52     -10.2012      2.00000
     53      -9.9624      2.00000
     54      -9.8778      2.00000
     55      -9.6988      2.00000
     56      -9.6752      2.00000
     57      -9.6517      2.00000
     58      -9.5277      2.00000
     59      -9.4707      2.00000
     60      -9.3401      2.00000
     61      -9.2956      2.00000
     62      -9.2791      2.00000
     63      -9.1541      2.00000
     64      -9.1464      2.00000
     65      -8.9229      2.00000
     66      -8.8917      2.00000
     67      -2.4756      2.00000
     68      -2.4665      2.00000
     69      -2.1644      2.00000
     70      -2.1214      2.00000
     71      -2.0608      2.00000
     72      -1.8648      2.00000
     73      -1.8300      2.00000
     74      -1.7370      2.00000
     75      -1.6750      2.00000
     76      -1.6227      2.00000
     77      -1.4854      2.00000
     78      -1.4046      2.00000
     79      -1.2878      2.00000
     80      -1.2379      2.00000
     81      -1.1729      2.00000
     82      -1.1345      2.00000
     83      -1.0974      2.00000
     84      -1.0780      2.00000
     85      -0.9300      2.00000
     86      -0.8832      2.00000
     87      -0.7822      2.00000
     88      -0.7726      2.00000
     89      -0.7196      2.00000
     90      -0.7160      2.00000
     91      -0.6696      2.00000
     92      -0.6234      2.00000
     93      -0.5255      2.00000
     94      -0.5017      2.00000
     95      -0.3861      2.00000
     96      -0.3752      2.00000
     97      -0.2868      2.00000
     98      -0.2286      2.00000
     99      -0.2067      2.00000
    100      -0.1675      2.00000
    101      -0.0991      2.00000
    102      -0.0755      2.00000
    103      -0.0448      2.00000
    104       0.0026      2.00000
    105       0.0937      2.00000
    106       0.1023      2.00000
    107       0.1153      2.00000
    108       0.1790      2.00000
    109       0.2302      2.00000
    110       0.2839      2.00000
    111       0.2977      2.00000
    112       0.4007      2.00000
    113       0.4709      2.00000
    114       0.5338      2.00000
    115       0.6590      2.00000
    116       0.6631      2.00000
    117       0.7477      2.00000
    118       0.8454      2.00000
    119       1.1278      2.00000
    120       1.2045      2.00000
    121       2.4058      2.04666
    122       2.5379      1.51619
    123       2.5490      1.43549
    124       2.6182      0.86777
    125       2.6210      0.84424
    126       2.6411      0.68017
    127       2.6534      0.58436
    128       2.6568      0.55912
    129       2.6602      0.53373
    130       2.6771      0.41478
    131       2.6881      0.34388
    132       2.6930      0.31450
    133       2.7039      0.25224
    134       2.7042      0.25045
    135       2.7106      0.21695
    136       2.7159      0.19084
    137       2.7165      0.18763
    138       2.7232      0.15669
    139       2.7242      0.15251
    140       2.7281      0.13585
    141       2.7373      0.09915
    142       2.7399      0.08937
    143       2.7477      0.06289
    144       2.7506      0.05368
    145       2.7511      0.05219
    146       2.7538      0.04405
    147       2.7639      0.01649
    148       2.7663      0.01062
    149       2.7702      0.00158
    150       2.7705      0.00096
    151       2.7781     -0.01472
    152       2.7865     -0.02937

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6256      2.00000
      2     -32.6227      2.00000
      3     -32.6027      2.00000
      4     -32.6003      2.00000
      5     -32.5205      2.00000
      6     -32.5170      2.00000
      7     -32.3415      2.00000
      8     -32.3382      2.00000
      9     -32.2885      2.00000
     10     -32.2873      2.00000
     11     -32.2289      2.00000
     12     -32.2260      2.00000
     13     -16.0228      2.00000
     14     -16.0172      2.00000
     15     -15.9369      2.00000
     16     -15.9319      2.00000
     17     -15.7295      2.00000
     18     -15.7285      2.00000
     19     -15.6909      2.00000
     20     -15.6899      2.00000
     21     -15.6132      2.00000
     22     -15.6109      2.00000
     23     -15.5969      2.00000
     24     -15.5941      2.00000
     25     -15.5361      2.00000
     26     -15.5326      2.00000
     27     -15.4635      2.00000
     28     -15.4620      2.00000
     29     -15.4458      2.00000
     30     -15.4421      2.00000
     31     -15.3994      2.00000
     32     -15.3982      2.00000
     33     -15.3362      2.00000
     34     -15.3342      2.00000
     35     -15.2891      2.00000
     36     -15.2856      2.00000
     37     -15.2719      2.00000
     38     -15.2681      2.00000
     39     -15.2262      2.00000
     40     -15.2253      2.00000
     41     -15.1888      2.00000
     42     -15.1881      2.00000
     43     -15.1296      2.00000
     44     -15.1270      2.00000
     45     -15.1036      2.00000
     46     -15.1000      2.00000
     47     -14.9808      2.00000
     48     -14.9802      2.00000
     49     -10.3890      2.00000
     50     -10.3841      2.00000
     51     -10.2192      2.00000
     52     -10.2162      2.00000
     53      -9.9133      2.00000
     54      -9.9086      2.00000
     55      -9.7017      2.00000
     56      -9.6976      2.00000
     57      -9.5541      2.00000
     58      -9.5439      2.00000
     59      -9.4175      2.00000
     60      -9.4136      2.00000
     61      -9.2516      2.00000
     62      -9.2461      2.00000
     63      -9.2289      2.00000
     64      -9.2279      2.00000
     65      -8.9308      2.00000
     66      -8.9254      2.00000
     67      -2.4930      2.00000
     68      -2.4829      2.00000
     69      -2.1061      2.00000
     70      -2.1017      2.00000
     71      -1.9942      2.00000
     72      -1.9904      2.00000
     73      -1.8335      2.00000
     74      -1.8323      2.00000
     75      -1.5666      2.00000
     76      -1.5643      2.00000
     77      -1.5038      2.00000
     78      -1.4949      2.00000
     79      -1.3178      2.00000
     80      -1.3163      2.00000
     81      -1.1579      2.00000
     82      -1.1551      2.00000
     83      -1.0904      2.00000
     84      -1.0845      2.00000
     85      -0.9310      2.00000
     86      -0.9252      2.00000
     87      -0.8525      2.00000
     88      -0.8508      2.00000
     89      -0.6749      2.00000
     90      -0.6689      2.00000
     91      -0.6268      2.00000
     92      -0.6232      2.00000
     93      -0.5090      2.00000
     94      -0.5051      2.00000
     95      -0.3809      2.00000
     96      -0.3736      2.00000
     97      -0.2880      2.00000
     98      -0.2869      2.00000
     99      -0.1646      2.00000
    100      -0.1611      2.00000
    101      -0.0795      2.00000
    102      -0.0742      2.00000
    103      -0.0243      2.00000
    104      -0.0183      2.00000
    105       0.0531      2.00000
    106       0.0610      2.00000
    107       0.1517      2.00000
    108       0.1588      2.00000
    109       0.2185      2.00000
    110       0.2211      2.00000
    111       0.3869      2.00000
    112       0.3899      2.00000
    113       0.5569      2.00000
    114       0.5635      2.00000
    115       0.7065      2.00000
    116       0.7126      2.00000
    117       0.8319      2.00000
    118       0.8357      2.00000
    119       1.1285      2.00000
    120       1.1351      2.00000
    121       2.4970      1.76984
    122       2.4983      1.76315
    123       2.5849      1.14861
    124       2.5857      1.14142
    125       2.6364      0.71803
    126       2.6370      0.71321
    127       2.6534      0.58468
    128       2.6544      0.57711
    129       2.6716      0.45202
    130       2.6723      0.44738
    131       2.6819      0.38353
    132       2.6826      0.37887
    133       2.6997      0.27550
    134       2.7006      0.27031
    135       2.7068      0.23692
    136       2.7071      0.23513
    137       2.7218      0.16324
    138       2.7225      0.16007
    139       2.7373      0.09930
    140       2.7375      0.09850
    141       2.7399      0.08947
    142       2.7404      0.08787
    143       2.7466      0.06632
    144       2.7471      0.06481
    145       2.7528      0.04696
    146       2.7532      0.04567
    147       2.7578      0.03259
    148       2.7580      0.03188
    149       2.7647      0.01441
    150       2.7650      0.01357
    151       2.7789     -0.01631
    152       2.7815     -0.02098

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6290      2.00000
      2     -32.6228      2.00000
      3     -32.6127      2.00000
      4     -32.5869      2.00000
      5     -32.5205      2.00000
      6     -32.5170      2.00000
      7     -32.3568      2.00000
      8     -32.3225      2.00000
      9     -32.2885      2.00000
     10     -32.2871      2.00000
     11     -32.2484      2.00000
     12     -32.2062      2.00000
     13     -16.0605      2.00000
     14     -15.9764      2.00000
     15     -15.9608      2.00000
     16     -15.9112      2.00000
     17     -15.7540      2.00000
     18     -15.7514      2.00000
     19     -15.7168      2.00000
     20     -15.7136      2.00000
     21     -15.6996      2.00000
     22     -15.6445      2.00000
     23     -15.6438      2.00000
     24     -15.5936      2.00000
     25     -15.5240      2.00000
     26     -15.5225      2.00000
     27     -15.4942      2.00000
     28     -15.4691      2.00000
     29     -15.4530      2.00000
     30     -15.4384      2.00000
     31     -15.4343      2.00000
     32     -15.4123      2.00000
     33     -15.3399      2.00000
     34     -15.2884      2.00000
     35     -15.2873      2.00000
     36     -15.2845      2.00000
     37     -15.2486      2.00000
     38     -15.2330      2.00000
     39     -15.2117      2.00000
     40     -15.2049      2.00000
     41     -15.1882      2.00000
     42     -15.1640      2.00000
     43     -15.1456      2.00000
     44     -15.1115      2.00000
     45     -15.0397      2.00000
     46     -15.0191      2.00000
     47     -15.0098      2.00000
     48     -14.8514      2.00000
     49     -10.5406      2.00000
     50     -10.3936      2.00000
     51     -10.2872      2.00000
     52     -10.1993      2.00000
     53      -9.9865      2.00000
     54      -9.8589      2.00000
     55      -9.7413      2.00000
     56      -9.6905      2.00000
     57      -9.6060      2.00000
     58      -9.5785      2.00000
     59      -9.4630      2.00000
     60      -9.3132      2.00000
     61      -9.3023      2.00000
     62      -9.2762      2.00000
     63      -9.1444      2.00000
     64      -9.0935      2.00000
     65      -8.9003      2.00000
     66      -8.8651      2.00000
     67      -2.4807      2.00000
     68      -2.4023      2.00000
     69      -2.2284      2.00000
     70      -2.1304      2.00000
     71      -2.0359      2.00000
     72      -1.9046      2.00000
     73      -1.7883      2.00000
     74      -1.7661      2.00000
     75      -1.6437      2.00000
     76      -1.5229      2.00000
     77      -1.4439      2.00000
     78      -1.3782      2.00000
     79      -1.3487      2.00000
     80      -1.3173      2.00000
     81      -1.1354      2.00000
     82      -1.0837      2.00000
     83      -1.0714      2.00000
     84      -1.0529      2.00000
     85      -1.0030      2.00000
     86      -0.9231      2.00000
     87      -0.8067      2.00000
     88      -0.7568      2.00000
     89      -0.7299      2.00000
     90      -0.6325      2.00000
     91      -0.6240      2.00000
     92      -0.5793      2.00000
     93      -0.5178      2.00000
     94      -0.5049      2.00000
     95      -0.3563      2.00000
     96      -0.3340      2.00000
     97      -0.3246      2.00000
     98      -0.2856      2.00000
     99      -0.2091      2.00000
    100      -0.1712      2.00000
    101      -0.1061      2.00000
    102      -0.0137      2.00000
    103       0.0220      2.00000
    104       0.0294      2.00000
    105       0.1025      2.00000
    106       0.1205      2.00000
    107       0.1919      2.00000
    108       0.1975      2.00000
    109       0.2114      2.00000
    110       0.2514      2.00000
    111       0.2736      2.00000
    112       0.2905      2.00000
    113       0.4250      2.00000
    114       0.4863      2.00000
    115       0.5363      2.00000
    116       0.6284      2.00000
    117       0.7574      2.00000
    118       0.7762      2.00000
    119       1.1892      2.00000
    120       1.2125      2.00000
    121       2.3146      2.06049
    122       2.5526      1.40788
    123       2.5534      1.40208
    124       2.6130      0.91139
    125       2.6147      0.89712
    126       2.6490      0.61787
    127       2.6570      0.55766
    128       2.6611      0.52733
    129       2.6642      0.50430
    130       2.6818      0.38381
    131       2.6845      0.36682
    132       2.6937      0.30996
    133       2.6962      0.29521
    134       2.7005      0.27113
    135       2.7101      0.21959
    136       2.7139      0.20028
    137       2.7173      0.18414
    138       2.7189      0.17653
    139       2.7293      0.13050
    140       2.7338      0.11249
    141       2.7374      0.09865
    142       2.7401      0.08896
    143       2.7494      0.05734
    144       2.7508      0.05303
    145       2.7560      0.03747
    146       2.7584      0.03089
    147       2.7670      0.00891
    148       2.7687      0.00487
    149       2.7746     -0.00790
    150       2.7786     -0.01567
    151       2.7804     -0.01906
    152       2.7861     -0.02876

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6272      2.00000
      2     -32.6228      2.00000
      3     -32.6101      2.00000
      4     -32.5913      2.00000
      5     -32.5205      2.00000
      6     -32.5170      2.00000
      7     -32.3520      2.00000
      8     -32.3276      2.00000
      9     -32.2885      2.00000
     10     -32.2873      2.00000
     11     -32.2424      2.00000
     12     -32.2124      2.00000
     13     -16.0475      2.00000
     14     -15.9920      2.00000
     15     -15.9472      2.00000
     16     -15.9226      2.00000
     17     -15.7430      2.00000
     18     -15.7396      2.00000
     19     -15.7101      2.00000
     20     -15.6824      2.00000
     21     -15.6576      2.00000
     22     -15.6449      2.00000
     23     -15.6149      2.00000
     24     -15.5851      2.00000
     25     -15.5588      2.00000
     26     -15.5178      2.00000
     27     -15.5049      2.00000
     28     -15.4490      2.00000
     29     -15.4479      2.00000
     30     -15.4347      2.00000
     31     -15.4278      2.00000
     32     -15.3953      2.00000
     33     -15.3285      2.00000
     34     -15.3250      2.00000
     35     -15.2860      2.00000
     36     -15.2796      2.00000
     37     -15.2563      2.00000
     38     -15.2444      2.00000
     39     -15.2183      2.00000
     40     -15.2143      2.00000
     41     -15.1969      2.00000
     42     -15.1761      2.00000
     43     -15.1293      2.00000
     44     -15.1204      2.00000
     45     -15.0785      2.00000
     46     -15.0486      2.00000
     47     -15.0036      2.00000
     48     -14.9106      2.00000
     49     -10.4790      2.00000
     50     -10.3733      2.00000
     51     -10.2605      2.00000
     52     -10.2001      2.00000
     53      -9.9649      2.00000
     54      -9.8862      2.00000
     55      -9.7105      2.00000
     56      -9.6885      2.00000
     57      -9.5981      2.00000
     58      -9.5603      2.00000
     59      -9.4118      2.00000
     60      -9.3563      2.00000
     61      -9.3222      2.00000
     62      -9.2811      2.00000
     63      -9.1684      2.00000
     64      -9.1257      2.00000
     65      -8.9202      2.00000
     66      -8.8978      2.00000
     67      -2.4792      2.00000
     68      -2.4633      2.00000
     69      -2.1526      2.00000
     70      -2.1247      2.00000
     71      -2.0495      2.00000
     72      -1.8698      2.00000
     73      -1.8288      2.00000
     74      -1.8025      2.00000
     75      -1.6773      2.00000
     76      -1.5357      2.00000
     77      -1.4640      2.00000
     78      -1.3747      2.00000
     79      -1.3059      2.00000
     80      -1.3036      2.00000
     81      -1.1907      2.00000
     82      -1.1823      2.00000
     83      -1.0452      2.00000
     84      -1.0124      2.00000
     85      -0.9926      2.00000
     86      -0.9496      2.00000
     87      -0.8045      2.00000
     88      -0.7766      2.00000
     89      -0.7292      2.00000
     90      -0.6824      2.00000
     91      -0.6271      2.00000
     92      -0.6087      2.00000
     93      -0.5181      2.00000
     94      -0.4907      2.00000
     95      -0.3613      2.00000
     96      -0.3239      2.00000
     97      -0.3032      2.00000
     98      -0.2818      2.00000
     99      -0.2082      2.00000
    100      -0.1867      2.00000
    101      -0.1663      2.00000
    102      -0.0683      2.00000
    103       0.0103      2.00000
    104       0.0534      2.00000
    105       0.0613      2.00000
    106       0.1237      2.00000
    107       0.1669      2.00000
    108       0.2271      2.00000
    109       0.2412      2.00000
    110       0.2614      2.00000
    111       0.2928      2.00000
    112       0.3410      2.00000
    113       0.4600      2.00000
    114       0.4656      2.00000
    115       0.6635      2.00000
    116       0.6673      2.00000
    117       0.7491      2.00000
    118       0.8464      2.00000
    119       1.1555      2.00000
    120       1.2007      2.00000
    121       2.4070      2.04531
    122       2.5395      1.50499
    123       2.5483      1.44067
    124       2.6132      0.90956
    125       2.6230      0.82764
    126       2.6393      0.69414
    127       2.6547      0.57457
    128       2.6621      0.51980
    129       2.6628      0.51480
    130       2.6861      0.35658
    131       2.6872      0.34991
    132       2.6914      0.32375
    133       2.6987      0.28115
    134       2.7063      0.23910
    135       2.7079      0.23076
    136       2.7160      0.19013
    137       2.7175      0.18324
    138       2.7241      0.15295
    139       2.7259      0.14521
    140       2.7339      0.11198
    141       2.7345      0.10999
    142       2.7424      0.08075
    143       2.7457      0.06921
    144       2.7502      0.05477
    145       2.7557      0.03836
    146       2.7571      0.03429
    147       2.7595      0.02784
    148       2.7621      0.02097
    149       2.7696      0.00277
    150       2.7733     -0.00518
    151       2.7764     -0.01142
    152       2.7855     -0.02787

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6256      2.00000
      2     -32.6227      2.00000
      3     -32.6027      2.00000
      4     -32.6002      2.00000
      5     -32.5205      2.00000
      6     -32.5170      2.00000
      7     -32.3414      2.00000
      8     -32.3381      2.00000
      9     -32.2884      2.00000
     10     -32.2873      2.00000
     11     -32.2289      2.00000
     12     -32.2260      2.00000
     13     -16.0227      2.00000
     14     -16.0171      2.00000
     15     -15.9365      2.00000
     16     -15.9316      2.00000
     17     -15.7283      2.00000
     18     -15.7259      2.00000
     19     -15.6870      2.00000
     20     -15.6856      2.00000
     21     -15.6185      2.00000
     22     -15.6176      2.00000
     23     -15.5949      2.00000
     24     -15.5917      2.00000
     25     -15.5545      2.00000
     26     -15.5512      2.00000
     27     -15.4531      2.00000
     28     -15.4507      2.00000
     29     -15.4369      2.00000
     30     -15.4364      2.00000
     31     -15.4070      2.00000
     32     -15.4067      2.00000
     33     -15.3265      2.00000
     34     -15.3232      2.00000
     35     -15.2854      2.00000
     36     -15.2831      2.00000
     37     -15.2706      2.00000
     38     -15.2673      2.00000
     39     -15.2323      2.00000
     40     -15.2306      2.00000
     41     -15.1918      2.00000
     42     -15.1905      2.00000
     43     -15.1244      2.00000
     44     -15.1217      2.00000
     45     -15.1085      2.00000
     46     -15.1044      2.00000
     47     -14.9818      2.00000
     48     -14.9811      2.00000
     49     -10.3877      2.00000
     50     -10.3827      2.00000
     51     -10.2196      2.00000
     52     -10.2167      2.00000
     53      -9.9170      2.00000
     54      -9.9124      2.00000
     55      -9.7029      2.00000
     56      -9.6989      2.00000
     57      -9.5487      2.00000
     58      -9.5388      2.00000
     59      -9.4034      2.00000
     60      -9.4004      2.00000
     61      -9.2985      2.00000
     62      -9.2954      2.00000
     63      -9.1934      2.00000
     64      -9.1904      2.00000
     65      -8.9341      2.00000
     66      -8.9284      2.00000
     67      -2.4928      2.00000
     68      -2.4829      2.00000
     69      -2.1260      2.00000
     70      -2.1215      2.00000
     71      -1.9770      2.00000
     72      -1.9722      2.00000
     73      -1.8243      2.00000
     74      -1.8229      2.00000
     75      -1.5990      2.00000
     76      -1.5963      2.00000
     77      -1.4350      2.00000
     78      -1.4283      2.00000
     79      -1.3471      2.00000
     80      -1.3434      2.00000
     81      -1.1971      2.00000
     82      -1.1955      2.00000
     83      -1.0007      2.00000
     84      -0.9979      2.00000
     85      -0.9498      2.00000
     86      -0.9459      2.00000
     87      -0.8937      2.00000
     88      -0.8872      2.00000
     89      -0.7701      2.00000
     90      -0.7654      2.00000
     91      -0.5612      2.00000
     92      -0.5561      2.00000
     93      -0.4455      2.00000
     94      -0.4427      2.00000
     95      -0.4304      2.00000
     96      -0.4237      2.00000
     97      -0.2339      2.00000
     98      -0.2294      2.00000
     99      -0.2125      2.00000
    100      -0.2112      2.00000
    101      -0.0975      2.00000
    102      -0.0957      2.00000
    103      -0.0090      2.00000
    104      -0.0065      2.00000
    105       0.0779      2.00000
    106       0.0823      2.00000
    107       0.1073      2.00000
    108       0.1112      2.00000
    109       0.3052      2.00000
    110       0.3146      2.00000
    111       0.3886      2.00000
    112       0.3906      2.00000
    113       0.4814      2.00000
    114       0.4844      2.00000
    115       0.7087      2.00000
    116       0.7163      2.00000
    117       0.8403      2.00000
    118       0.8450      2.00000
    119       1.1372      2.00000
    120       1.1442      2.00000
    121       2.5001      1.75312
    122       2.5014      1.74633
    123       2.5821      1.17186
    124       2.5824      1.16891
    125       2.6388      0.69814
    126       2.6390      0.69651
    127       2.6512      0.60124
    128       2.6527      0.58980
    129       2.6716      0.45235
    130       2.6717      0.45123
    131       2.6823      0.38060
    132       2.6833      0.37434
    133       2.7013      0.26646
    134       2.7018      0.26373
    135       2.7064      0.23898
    136       2.7065      0.23823
    137       2.7253      0.14778
    138       2.7261      0.14415
    139       2.7341      0.11138
    140       2.7349      0.10840
    141       2.7439      0.07535
    142       2.7450      0.07165
    143       2.7488      0.05938
    144       2.7489      0.05885
    145       2.7521      0.04907
    146       2.7525      0.04776
    147       2.7576      0.03306
    148       2.7577      0.03274
    149       2.7658      0.01163
    150       2.7660      0.01119
    151       2.7795     -0.01739
    152       2.7815     -0.02094


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.375 -18.248   0.061  -0.116   0.047  -0.038   0.069  -0.029
-18.248   9.382  -0.029   0.056  -0.022   0.023  -0.043   0.017
  0.061  -0.029  13.401   0.000   0.002  -6.390  -0.000  -0.001
 -0.116   0.056   0.000  13.393  -0.000  -0.000  -6.372  -0.002
  0.047  -0.022   0.002  -0.000  13.390  -0.001  -0.002  -6.376
 -0.038   0.023  -6.390  -0.000  -0.001  14.264   0.001   0.003
  0.069  -0.043  -0.000  -6.372  -0.002   0.001  14.247   0.002
 -0.029   0.017  -0.001  -0.002  -6.376   0.003   0.002  14.248
  0.003   0.000   0.017  -0.001   0.018  -0.008   0.000  -0.009
  0.001   0.000  -0.035   0.019  -0.001   0.015  -0.010   0.000
 -0.000   0.000  -0.011  -0.045  -0.010   0.006   0.019   0.004
 -0.000   0.000  -0.001   0.014  -0.037   0.000  -0.007   0.016
 -0.004   0.001  -0.020  -0.001   0.014   0.010   0.000  -0.006
 -0.005  -0.000  -0.033   0.002  -0.035   0.016  -0.000   0.020
 -0.001  -0.000   0.067  -0.037   0.002  -0.033   0.020  -0.000
  0.002  -0.001   0.021   0.085   0.018  -0.012  -0.041  -0.009
 -0.000  -0.000   0.002  -0.027   0.069  -0.000   0.015  -0.034
  0.009  -0.002   0.039   0.001  -0.026  -0.021  -0.000   0.013
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.002   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.009  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.004   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.032   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.001   0.001
 -0.032   0.571   0.014  -0.133   0.042  -0.003   0.023  -0.008  -0.019  -0.053  -0.082   0.033  -0.046  -0.004  -0.011  -0.012
  0.003   0.014   2.022  -0.003  -0.007  -0.007   0.002   0.005   0.019  -0.077   0.012  -0.033   0.016  -0.001  -0.006   0.003
 -0.008  -0.133  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.014  -0.081   0.000   0.000  -0.004  -0.001  -0.006
  0.004   0.042  -0.007   0.003   2.020   0.005  -0.002  -0.005   0.009  -0.031  -0.034  -0.074   0.036  -0.001  -0.003  -0.002
 -0.000  -0.003  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.020  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.023   0.002   0.005  -0.002  -0.001   0.004   0.000   0.011  -0.008   0.019   0.002  -0.000   0.002  -0.001   0.003
  0.002  -0.008   0.005  -0.002  -0.005  -0.001   0.000   0.006  -0.004   0.011   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.019   0.019  -0.031   0.009  -0.007   0.011  -0.004   0.355  -0.046   0.106   0.018   0.010   0.052  -0.008   0.018
  0.005  -0.053  -0.077   0.014  -0.031   0.020  -0.008   0.011  -0.046   0.339  -0.048   0.102   0.049  -0.009   0.050  -0.007
  0.013  -0.082   0.012  -0.081  -0.034  -0.005   0.019   0.011   0.106  -0.048   0.324   0.019   0.038   0.019  -0.007   0.044
 -0.004   0.033  -0.033   0.000  -0.074   0.012   0.002   0.018   0.018   0.102   0.019   0.298   0.062   0.001   0.017   0.003
  0.001  -0.046   0.016   0.000   0.036  -0.004  -0.000  -0.009   0.010   0.049   0.038   0.062   0.480   0.002   0.010   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.001  -0.011  -0.006  -0.001  -0.003   0.003  -0.001   0.002  -0.008   0.050  -0.007   0.017   0.010  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.007   0.044   0.003   0.005   0.003  -0.001   0.007
 -0.000   0.005  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.017   0.003   0.043   0.011  -0.000   0.003   0.001
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.011   0.005   0.011   0.067   0.000   0.002   0.001
 -0.013   0.071  -0.028   0.026  -0.075   0.017  -0.013   0.011  -0.110   0.048  -0.151  -0.110  -0.263  -0.017   0.005  -0.022
  0.032  -0.400  -0.005  -0.016  -0.006   0.020  -0.030   0.000  -0.305   0.141  -0.135   0.035   0.070  -0.048   0.026  -0.020
 -0.006   0.208  -0.157  -0.031   0.074   0.024   0.017  -0.037   0.042  -0.332   0.052  -0.209  -0.246   0.008  -0.057   0.009
  0.000   0.107   0.028  -0.158  -0.022  -0.012   0.019  -0.000   0.160  -0.043  -0.092  -0.055  -0.048   0.024  -0.010  -0.014
  0.022  -0.199   0.078   0.057  -0.134  -0.039  -0.008   0.016  -0.042  -0.223   0.025  -0.335  -0.258  -0.004  -0.036   0.003
  0.002   0.049   0.061  -0.001   0.077  -0.029   0.005  -0.026   0.065  -0.248  -0.008  -0.187  -0.228   0.010  -0.042  -0.000
 -0.017  -0.018   0.128   0.037  -0.002  -0.029  -0.020   0.001  -0.184   0.192  -0.140   0.046   0.460  -0.031   0.033  -0.020
  0.013  -0.053   0.046  -0.029   0.087  -0.024   0.014  -0.015   0.165  -0.032   0.155   0.125   0.279   0.021  -0.004   0.024
 -0.036   0.433   0.008   0.008   0.001  -0.022   0.034   0.002   0.329  -0.173   0.159  -0.044  -0.069   0.054  -0.030   0.023
  0.007  -0.223   0.187   0.041  -0.089  -0.033  -0.020   0.042  -0.011   0.402  -0.093   0.244   0.250  -0.006   0.067  -0.012
 -0.000  -0.093  -0.031   0.175   0.028   0.012  -0.023  -0.001  -0.189   0.054   0.127   0.054   0.042  -0.028   0.011   0.019
 -0.024   0.226  -0.092  -0.061   0.152   0.043   0.008  -0.021   0.065   0.246  -0.063   0.385   0.293   0.006   0.040  -0.006
 -0.002  -0.049  -0.070   0.005  -0.090   0.031  -0.007   0.030  -0.054   0.299  -0.009   0.224   0.232  -0.010   0.048  -0.001
  0.017   0.018  -0.145  -0.043  -0.001   0.034   0.022   0.001   0.234  -0.212   0.138  -0.034  -0.555   0.037  -0.037   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0453: real time      0.0453
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7636: real time      0.7671
    STRESS:  cpu time      1.0931: real time      1.0945
    FORCOR:  cpu time      0.0207: real time      0.0208
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4836.02816  4412.93587-14186.27991     5.20563     1.30633   272.08022
  Hartree  9717.70413  9191.69465 -7049.55503     2.73508     0.31849   118.94296
  E(xc)   -1031.33898 -1030.79575 -1035.13429     0.01165     0.00346     0.92616
  Local  -19507.96136-18555.53548 16301.06581    -7.95440    -1.61368  -390.58481
  n-local  2083.50858  2082.92542  2097.04632    -0.04424    -0.04341    -4.65872
  augment  -543.28477  -542.66857  -538.78802    -0.02226     0.01924    -0.29365
  Kinetic  3923.32523  3915.64322  3895.99103     0.18215     0.33147     5.53653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.30837   -12.08999    -1.94343     0.11360     0.32189     1.94868
  in kB     -10.61022   -15.43955    -2.48186     0.14508     0.41108     2.48857
  external pressure =       -9.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.610E+02 -.127E+03 0.615E+03   0.587E+02 0.124E+03 -.610E+03   0.207E+01 0.331E+01 -.526E+01   0.727E-03 -.525E-01 0.279E-02
   -.938E+02 -.237E+03 -.595E+03   0.908E+02 0.235E+03 0.590E+03   0.301E+01 0.192E+01 0.536E+01   -.872E-03 -.268E-01 -.230E-01
   0.899E+02 -.159E+03 -.783E+01   -.878E+02 0.160E+03 0.405E+01   -.203E+01 -.576E+00 0.383E+01   0.628E-02 -.178E-01 -.153E-01
   -.597E+02 0.126E+03 0.616E+03   0.574E+02 -.124E+03 -.610E+03   0.205E+01 -.329E+01 -.529E+01   0.105E-02 0.782E-02 -.230E-01
   -.940E+02 0.238E+03 -.595E+03   0.909E+02 -.236E+03 0.590E+03   0.309E+01 -.189E+01 0.526E+01   -.164E-02 0.167E-01 0.150E-01
   0.891E+02 0.157E+03 -.735E+01   -.871E+02 -.157E+03 0.358E+01   -.204E+01 0.729E+00 0.377E+01   -.683E-03 0.442E-01 -.120E-01
   0.200E+02 -.250E+02 0.675E+03   -.189E+02 0.241E+02 -.669E+03   -.116E+01 0.269E+00 -.537E+01   0.152E-02 0.564E-01 -.140E-02
   0.146E+01 0.521E+02 -.547E+03   -.213E+01 -.499E+02 0.543E+03   0.716E+00 -.223E+01 0.421E+01   0.724E-02 0.488E-01 -.224E-01
   0.227E+02 0.151E+02 -.861E+02   -.227E+02 -.144E+02 0.829E+02   -.949E-01 -.654E+00 0.318E+01   0.784E-02 -.657E-01 -.675E-02
   0.216E+02 0.246E+02 0.674E+03   -.205E+02 -.238E+02 -.668E+03   -.122E+01 -.400E+00 -.538E+01   -.261E-02 0.712E-01 0.420E-02
   0.161E+01 -.550E+02 -.546E+03   -.220E+01 0.526E+02 0.542E+03   0.621E+00 0.235E+01 0.432E+01   -.666E-02 0.580E-01 -.131E-01
   0.198E+02 -.126E+02 -.867E+02   -.197E+02 0.121E+02 0.836E+02   0.506E-01 0.677E+00 0.312E+01   -.714E-02 -.509E-01 -.696E-02
   0.129E+02 -.505E+02 0.357E+03   -.118E+02 0.513E+02 -.356E+03   -.896E+00 -.120E+01 -.109E+01   0.150E-01 -.375E-01 -.988E-02
   0.135E+02 -.848E+02 -.339E+03   -.141E+02 0.841E+02 0.339E+03   0.641E+00 0.780E+00 0.273E+00   0.136E-01 -.326E-01 0.401E-02
   0.665E+01 -.318E+01 0.212E+02   -.684E+01 0.303E+01 -.209E+02   0.210E+00 0.122E+00 -.357E+00   0.135E-01 0.341E-01 -.170E-01
   0.140E+02 0.514E+02 0.356E+03   -.129E+02 -.521E+02 -.355E+03   -.922E+00 0.120E+01 -.103E+01   -.152E-01 -.267E-01 -.155E-01
   0.132E+02 0.887E+02 -.338E+03   -.138E+02 -.878E+02 0.338E+03   0.619E+00 -.949E+00 0.235E+00   -.154E-01 -.345E-01 0.476E-02
   0.644E+01 0.245E+01 0.219E+02   -.659E+01 -.236E+01 -.216E+02   0.202E+00 -.162E+00 -.369E+00   -.103E-01 0.376E-01 -.218E-01
   0.505E+02 0.560E+02 0.346E+03   -.515E+02 -.555E+02 -.346E+03   0.148E+01 -.429E-01 0.338E-01   -.874E-02 -.657E-02 -.102E-01
   0.110E+03 0.128E+03 -.367E+03   -.110E+03 -.128E+03 0.367E+03   -.366E+00 -.467E-01 -.117E+00   -.134E-01 0.247E-01 0.995E-02
   -.239E+02 0.588E+02 0.377E+02   0.243E+02 -.594E+02 -.380E+02   -.465E+00 0.478E+00 0.360E+00   -.629E-02 0.376E-01 -.719E-02
   0.513E+02 -.554E+02 0.345E+03   -.522E+02 0.550E+02 -.345E+03   0.147E+01 -.879E-02 0.310E-01   0.122E-01 -.340E-01 -.409E-02
   0.111E+03 -.129E+03 -.367E+03   -.110E+03 0.129E+03 0.367E+03   -.404E+00 0.803E-01 -.189E+00   0.616E-02 0.381E-02 -.797E-02
   -.240E+02 -.586E+02 0.367E+02   0.244E+02 0.591E+02 -.371E+02   -.440E+00 -.496E+00 0.388E+00   0.646E-02 0.332E-02 -.261E-01
   -.526E+02 -.719E+02 -.776E+02   0.525E+02 0.711E+02 0.777E+02   0.166E+00 0.796E+00 -.126E+00   -.164E-01 -.318E-01 -.114E-01
   -.195E+02 -.550E+02 0.312E+03   0.204E+02 0.558E+02 -.311E+03   -.158E+01 -.145E+01 -.152E+01   -.190E-01 0.151E-01 0.305E-02
   -.804E+02 -.820E+02 -.348E+03   0.798E+02 0.818E+02 0.348E+03   0.691E+00 0.242E+00 0.215E+00   0.127E-02 0.169E-01 -.808E-02
   -.517E+02 0.720E+02 -.760E+02   0.515E+02 -.712E+02 0.760E+02   0.151E+00 -.809E+00 -.227E-01   0.211E-01 -.106E-01 -.671E-02
   -.202E+02 0.545E+02 0.312E+03   0.211E+02 -.554E+02 -.311E+03   -.156E+01 0.142E+01 -.149E+01   0.134E-01 0.433E-01 -.833E-02
   -.798E+02 0.811E+02 -.348E+03   0.792E+02 -.810E+02 0.348E+03   0.654E+00 -.191E+00 0.226E+00   0.650E-02 0.349E-01 0.469E-02
 -----------------------------------------------------------------------------------------------
   -.472E+01 -.102E+00 -.699E+01   -.142E-13 -.128E-12 0.682E-12   0.471E+01 -.191E-01 0.721E+01   0.963E-02 0.126E+00 -.230E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.230445      0.692701      0.510725
      1.72943      4.16542      4.42412        -0.000471      0.005348      0.028709
      5.58683      3.18386      2.27025        -0.015339      0.034595      0.033123
      5.59290     10.85131      0.43811        -0.246944     -0.692560      0.506087
      5.43908     11.14572      4.43551         0.027966      0.026306     -0.032125
      1.86247     12.13201      2.27767         0.007463      0.039260     -0.011296
      0.94817      0.63679      0.43811        -0.073320     -0.566204      0.560689
      0.54227      0.61111      4.33005         0.052213      0.047470     -0.064776
      6.36150      7.16281      2.27434        -0.004628     -0.038709      0.015793
      4.66562     14.69641      0.43811        -0.086073      0.527580      0.582200
      4.26520     14.69111      4.31904         0.029217     -0.002749     -0.033112
      2.63808      8.16411      2.28054         0.053622      0.044569      0.006105
      1.06958      7.21918      0.43811         0.226100     -0.409363     -0.230576
      0.87522      6.71250      4.13538         0.015622      0.007227      0.009388
      6.12806      0.41280      2.35122         0.033276      0.004872      0.000725
      4.78703      8.11402      0.43811         0.212635      0.403496     -0.208698
      4.58970      8.61312      4.13997         0.010795     -0.063999      0.004778
      2.40546     14.91171      2.35245         0.047505     -0.034824     -0.025890
      2.71433     10.43072      0.43811         0.506136      0.448069      0.160816
      2.96671     12.32535      4.95850         0.055760      0.031582      0.015882
      4.70212     12.62464      2.26046        -0.009311     -0.017061      0.004620
      6.43178      4.90248      0.43811         0.511448     -0.471322      0.160416
      6.69475      2.98215      4.96605         0.048889     -0.023992     -0.020152
      0.98159      2.70066      2.25345         0.012662      0.016277      0.029576
      3.62457      5.25929      2.56408        -0.012790      0.014533     -0.020521
      3.75909      2.19525      0.43811        -0.652282     -0.608770     -0.955651
      2.87843      1.67213      5.30509         0.079619      0.018190     -0.045240
      7.33492     10.06375      2.55438        -0.006881     -0.023807      0.017990
      0.04164     13.13795      0.43811        -0.653566      0.583743     -0.950914
     -0.83530     13.62799      5.31162         0.061120      0.007542     -0.048671
 -----------------------------------------------------------------------------------
    total drift:                                0.000742      0.004910     -0.011409


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.20024601 eV

  energy  without entropy=     -190.70400996  energy(sigma->0) =     -191.03483399
 
 d Force = 0.1335305E-01[ 0.925E-02, 0.175E-01]  d Energy = 0.1343693E-01-0.839E-04
 d Force =-0.3918649E+02[-0.393E+02,-0.391E+02]  d Ewald  =-0.3918653E+02 0.420E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0252: real time      0.0252


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.30837      0.11360      1.94868
      0.11360    -12.08999      0.32189
      1.94868      0.32189     -1.94343
  FORCES: max atom, RMS     0.095789    0.045221
  FORCE total and by dimension    0.247684    0.079619
  Stress total and by dimension   15.059936   12.089992
 Conjugate gradient step on ions:
 trial-energy change:   -0.013437  1 .order   -0.013353   -0.017453   -0.009253
  (g-gl).g = 0.626E-02      g.g   = 0.641E-02  gl.gl    = 0.916E-02
 g(Force)  = 0.641E-02   g(Stress)= 0.000E+00 ortho     = 0.363E-03
 gamma     =   0.68425
 trial     =   2.62172
 opt step  =   5.25622  (harmonic =   5.58045) maximal distance =0.03210330
 next E    =  -191.204980   (d E  =  -0.01817)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0052: real time      0.0066
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1964: real time      0.1964
     LOOP+:  cpu time     66.6969: real time     66.8450


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0211
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.8754: real time      1.8777
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9454: real time      1.9483

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.5199706E-01  (-0.7281282E+00)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.4894210 magnetization 

 Broyden mixing:
  rms(total) = 0.16593E+00    rms(broyden)= 0.16591E+00
  rms(prec ) = 0.17144E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11898.62591073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.13146627
  PAW double counting   =     19642.53951655   -19311.11842592
  entropy T*S    EENTRO =        -0.48254419
  eigenvalues    EBANDS =     -2268.04743060
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.14825295 eV

  energy without entropy =     -190.66570876  energy(sigma->0) =     -190.98740489


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0215
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7876: real time      2.7881
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8582: real time      2.8590

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.3521793E+00  (-0.1822206E+00)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.0826171 magnetization 

 Broyden mixing:
  rms(total) = 0.15530E+01    rms(broyden)= 0.15529E+01
  rms(prec ) = 0.20996E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0365
  0.0365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11898.06220523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12378228
  PAW double counting   =     19657.06761550   -19325.61220010
  entropy T*S    EENTRO =        -0.43130443
  eigenvalues    EBANDS =     -2269.04119597
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.50043228 eV

  energy without entropy =     -191.06912785  energy(sigma->0) =     -191.35666414


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0208
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1279: real time      3.1415
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1992: real time      3.2132

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.2452937E+00  (-0.1948300E+00)
 number of electron     251.9999999 magnetization 
 augmentation part      -28.4112610 magnetization 

 Broyden mixing:
  rms(total) = 0.47217E+00    rms(broyden)= 0.47160E+00
  rms(prec ) = 0.62776E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1350
  0.2446  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11898.22542413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12908499
  PAW double counting   =     19657.34175005   -19325.91902323
  entropy T*S    EENTRO =        -0.43632564
  eigenvalues    EBANDS =     -2268.60027631
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25513860 eV

  energy without entropy =     -190.81881296  energy(sigma->0) =     -191.10969672


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0220
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1371: real time      3.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.2081: real time      3.2115

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.1598134E+00  (-0.2043137E+00)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.3888907 magnetization 

 Broyden mixing:
  rms(total) = 0.10457E+01    rms(broyden)= 0.10455E+01
  rms(prec ) = 0.14365E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2271
  0.6183  0.0376  0.0253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.21147090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.13161940
  PAW double counting   =     19657.73215098   -19326.33677722
  entropy T*S    EENTRO =        -0.40056225
  eigenvalues    EBANDS =     -2267.78498770
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.41495203 eV

  energy without entropy =     -191.01438978  energy(sigma->0) =     -191.28143128


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9018: real time      2.9213
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9712: real time      2.9910

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.2911868E+00  (-0.2219153E+00)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.1616666 magnetization 

 Broyden mixing:
  rms(total) = 0.21262E+01    rms(broyden)= 0.21259E+01
  rms(prec ) = 0.29215E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2158
  0.7717  0.0483  0.0249  0.0183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11900.28849413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.14169465
  PAW double counting   =     19658.55362289   -19327.22200306
  entropy T*S    EENTRO =        -0.29827370
  eigenvalues    EBANDS =     -2267.04776112
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.70613881 eV

  energy without entropy =     -191.40786510  energy(sigma->0) =     -191.60671424


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9177: real time      2.9215
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9872: real time      2.9913

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.3700637E+00  (-0.3003254E+00)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4937101 magnetization 

 Broyden mixing:
  rms(total) = 0.67344E+00    rms(broyden)= 0.67308E+00
  rms(prec ) = 0.91162E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1842
  0.7938  0.0468  0.0367  0.0245  0.0190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11900.30593794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.15071953
  PAW double counting   =     19659.17364978   -19327.92955932
  entropy T*S    EENTRO =        -0.39370084
  eigenvalues    EBANDS =     -2266.48632199
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.33607511 eV

  energy without entropy =     -190.94237427  energy(sigma->0) =     -191.20484150


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9159: real time      2.9164
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9860: real time      2.9867

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.1086859E+00  (-0.6640752E-01)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.4995722 magnetization 

 Broyden mixing:
  rms(total) = 0.34328E+00    rms(broyden)= 0.34310E+00
  rms(prec ) = 0.46343E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1629
  0.7940  0.0546  0.0546  0.0313  0.0241  0.0188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11900.42049570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.14879857
  PAW double counting   =     19659.23390794   -19327.96774822
  entropy T*S    EENTRO =        -0.48603519
  eigenvalues    EBANDS =     -2266.19089230
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22738923 eV

  energy without entropy =     -190.74135404  energy(sigma->0) =     -191.06537750


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0043
     EDDAV:  cpu time      2.9742: real time      2.9743
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0434: real time      3.0438

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.1324172E-01  (-0.2915692E-01)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.6167956 magnetization 

 Broyden mixing:
  rms(total) = 0.18043E+00    rms(broyden)= 0.18029E+00
  rms(prec ) = 0.25062E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1796
  0.7347  0.3439  0.0552  0.0552  0.0191  0.0233  0.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11900.27176694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.14823641
  PAW double counting   =     19659.18730226   -19327.90776470
  entropy T*S    EENTRO =        -0.44367199
  eigenvalues    EBANDS =     -2266.38155821
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21414751 eV

  energy without entropy =     -190.77047552  energy(sigma->0) =     -191.06625684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8812: real time      2.8818
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9511: real time      2.9520

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1725768E-01  (-0.2063911E-01)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4302694 magnetization 

 Broyden mixing:
  rms(total) = 0.38721E+00    rms(broyden)= 0.38716E+00
  rms(prec ) = 0.52556E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1672
  0.7033  0.4174  0.0566  0.0566  0.0190  0.0233  0.0263  0.0354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.69675706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.13564243
  PAW double counting   =     19658.11078225   -19326.74407428
  entropy T*S    EENTRO =        -0.50822886
  eigenvalues    EBANDS =     -2266.98384534
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23140519 eV

  energy without entropy =     -190.72317634  energy(sigma->0) =     -191.06199557


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9848: real time      2.9850
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0558: real time      3.0563

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1901147E-01  (-0.1526105E-01)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4995778 magnetization 

 Broyden mixing:
  rms(total) = 0.19358E+00    rms(broyden)= 0.19348E+00
  rms(prec ) = 0.25484E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1555
  0.6725  0.4467  0.0678  0.0678  0.0484  0.0190  0.0234  0.0253  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.43142744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.13409475
  PAW double counting   =     19657.92397301   -19326.53819428
  entropy T*S    EENTRO =        -0.47228736
  eigenvalues    EBANDS =     -2267.28362808
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21239372 eV

  energy without entropy =     -190.74010636  energy(sigma->0) =     -191.05496460


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9788: real time      2.9792
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0492: real time      3.0499

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.3992062E-02  (-0.7311101E-02)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4673739 magnetization 

 Broyden mixing:
  rms(total) = 0.12002E+00    rms(broyden)= 0.11996E+00
  rms(prec ) = 0.16237E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1636
  0.6097  0.3833  0.3833  0.0644  0.0497  0.0497  0.0190  0.0235  0.0258  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.37236574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.13273241
  PAW double counting   =     19657.86013902   -19326.47146984
  entropy T*S    EENTRO =        -0.49178844
  eigenvalues    EBANDS =     -2267.32072474
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20840166 eV

  energy without entropy =     -190.71661322  energy(sigma->0) =     -191.04447218


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8041: real time      2.8042
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8740: real time      2.8745

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.9732265E-02  (-0.9135736E-02)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4876008 magnetization 

 Broyden mixing:
  rms(total) = 0.25923E+00    rms(broyden)= 0.25919E+00
  rms(prec ) = 0.35198E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2227
  0.8222  0.8222  0.5050  0.0665  0.0527  0.0527  0.0348  0.0190  0.0237  0.0262
  0.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.57000035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.13284442
  PAW double counting   =     19657.96715527   -19326.57246207
  entropy T*S    EENTRO =        -0.48008105
  eigenvalues    EBANDS =     -2267.15066581
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21813393 eV

  energy without entropy =     -190.73805288  energy(sigma->0) =     -191.05810691


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8847: real time      2.8853
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9550: real time      2.9559

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.8526447E-02  (-0.7651494E-02)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.4773478 magnetization 

 Broyden mixing:
  rms(total) = 0.12653E+00    rms(broyden)= 0.12646E+00
  rms(prec ) = 0.16350E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2225
  0.9020  0.9020  0.4997  0.0647  0.0647  0.0538  0.0538  0.0352  0.0190  0.0237
  0.0262  0.0251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.68961005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.13287184
  PAW double counting   =     19658.22969225   -19326.83218355
  entropy T*S    EENTRO =        -0.48766033
  eigenvalues    EBANDS =     -2267.01779331
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20960748 eV

  energy without entropy =     -190.72194715  energy(sigma->0) =     -191.04705404


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0202
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8495: real time      2.8519
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9206: real time      2.9233

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.3860305E-02  (-0.2878290E-02)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4897176 magnetization 

 Broyden mixing:
  rms(total) = 0.55325E-01    rms(broyden)= 0.55273E-01
  rms(prec ) = 0.73429E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2798
  1.1566  1.1566  0.4773  0.4773  0.0736  0.0617  0.0529  0.0529  0.0345  0.0190
  0.0237  0.0262  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.71759975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.13246229
  PAW double counting   =     19658.28435939   -19326.88316120
  entropy T*S    EENTRO =        -0.48449163
  eigenvalues    EBANDS =     -2266.99239195
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20574718 eV

  energy without entropy =     -190.72125555  energy(sigma->0) =     -191.04424997


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8661: real time      2.8666
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9358: real time      2.9366

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.2525987E-02  (-0.2514912E-02)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4697812 magnetization 

 Broyden mixing:
  rms(total) = 0.11819E+00    rms(broyden)= 0.11817E+00
  rms(prec ) = 0.15547E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2845
  1.2707  1.2707  0.5110  0.5110  0.0733  0.0616  0.0530  0.0530  0.0502  0.0190
  0.0345  0.0237  0.0249  0.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.64956557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12927840
  PAW double counting   =     19658.28183131   -19326.85822415
  entropy T*S    EENTRO =        -0.49077399
  eigenvalues    EBANDS =     -2267.07589482
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20827316 eV

  energy without entropy =     -190.71749917  energy(sigma->0) =     -191.04468183


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7744: real time      2.7746
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8442: real time      2.8446

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.2841419E-02  (-0.1769317E-02)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.4650849 magnetization 

 Broyden mixing:
  rms(total) = 0.41858E-01    rms(broyden)= 0.41814E-01
  rms(prec ) = 0.54166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3454
  1.5568  1.5568  0.6096  0.6096  0.4284  0.0744  0.0630  0.0529  0.0529  0.0476
  0.0190  0.0345  0.0237  0.0249  0.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.57639039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12806372
  PAW double counting   =     19658.26587013   -19326.83183521
  entropy T*S    EENTRO =        -0.49179803
  eigenvalues    EBANDS =     -2267.15441762
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20543174 eV

  energy without entropy =     -190.71363371  energy(sigma->0) =     -191.04149907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7859: real time      2.7864
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8565: real time      2.8572

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.8440455E-03  (-0.1122085E-02)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.4688630 magnetization 

 Broyden mixing:
  rms(total) = 0.64683E-01    rms(broyden)= 0.64667E-01
  rms(prec ) = 0.83458E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3462
  1.6586  1.6586  0.6488  0.6488  0.4312  0.0737  0.0737  0.0633  0.0529  0.0529
  0.0477  0.0190  0.0345  0.0237  0.0249  0.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.57042491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12693613
  PAW double counting   =     19658.16137433   -19326.71692476
  entropy T*S    EENTRO =        -0.49104093
  eigenvalues    EBANDS =     -2267.17127131
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20627579 eV

  energy without entropy =     -190.71523485  energy(sigma->0) =     -191.04259548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6749: real time      2.6750
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7462: real time      2.7471

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.8420086E-03  (-0.9719848E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4696158 magnetization 

 Broyden mixing:
  rms(total) = 0.31983E-01    rms(broyden)= 0.31958E-01
  rms(prec ) = 0.40939E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4039
  2.0528  1.8770  0.7523  0.7523  0.4735  0.4735  0.0742  0.0665  0.0621  0.0529
  0.0529  0.0474  0.0190  0.0345  0.0237  0.0262  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.55424841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12658114
  PAW double counting   =     19658.10118003   -19326.65155011
  entropy T*S    EENTRO =        -0.49069188
  eigenvalues    EBANDS =     -2267.19178021
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20543378 eV

  energy without entropy =     -190.71474190  energy(sigma->0) =     -191.04186982


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0215
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5729: real time      2.5733
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.6444: real time      2.6457

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.1396480E-04  (-0.2176409E-03)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4664813 magnetization 

 Broyden mixing:
  rms(total) = 0.26934E-01    rms(broyden)= 0.26927E-01
  rms(prec ) = 0.35863E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4870
  3.3606  1.5017  0.8917  0.8917  0.5928  0.5928  0.4502  0.0742  0.0665  0.0623
  0.0529  0.0529  0.0474  0.0190  0.0345  0.0237  0.0262  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.57558165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12618600
  PAW double counting   =     19657.77933764   -19326.31719108
  entropy T*S    EENTRO =        -0.49342372
  eigenvalues    EBANDS =     -2267.17985059
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20544775 eV

  energy without entropy =     -190.71202402  energy(sigma->0) =     -191.04097317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0208
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.2641: real time      2.2642
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.3347: real time      2.3352

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.4764068E-04  (-0.8537670E-04)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4688183 magnetization 

 Broyden mixing:
  rms(total) = 0.14760E-01    rms(broyden)= 0.14755E-01
  rms(prec ) = 0.19327E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5412
  3.9377  1.4712  1.0380  1.0380  0.6554  0.6554  0.5017  0.5017  0.0742  0.0665
  0.0623  0.0529  0.0529  0.0474  0.0190  0.0345  0.0237  0.0262  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.61030017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12670357
  PAW double counting   =     19657.36980927   -19325.89729267
  entropy T*S    EENTRO =        -0.49285528
  eigenvalues    EBANDS =     -2267.15654050
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20540010 eV

  energy without entropy =     -190.71254482  energy(sigma->0) =     -191.04111501


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.8167: real time      1.8218
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8878: real time      1.8932

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1227394E-04  (-0.2982857E-04)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4745797 magnetization 

 Broyden mixing:
  rms(total) = 0.10483E-01    rms(broyden)= 0.10480E-01
  rms(prec ) = 0.13718E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5689
  4.2542  1.3518  1.1920  1.1920  0.7023  0.7023  0.5255  0.5255  0.4468  0.0742
  0.0665  0.0623  0.0529  0.0529  0.0474  0.0190  0.0345  0.0237  0.0262  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.67053903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12815563
  PAW double counting   =     19657.10840364   -19325.63703156
  entropy T*S    EENTRO =        -0.49188099
  eigenvalues    EBANDS =     -2267.09757118
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20538783 eV

  energy without entropy =     -190.71350684  energy(sigma->0) =     -191.04142750


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6269: real time      1.6488
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0439
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6972: real time      1.7196

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1140597E-05  (-0.1546444E-04)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4739153 magnetization 

 Broyden mixing:
  rms(total) = 0.93251E-02    rms(broyden)= 0.93228E-02
  rms(prec ) = 0.12598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6082
  4.3559  1.4571  1.4571  1.2947  0.8136  0.8136  0.6114  0.6114  0.4649  0.4091
  0.0742  0.0665  0.0623  0.0529  0.0529  0.0474  0.0190  0.0345  0.0237  0.0262
  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.67745025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12865075
  PAW double counting   =     19656.99168738   -19325.51974326
  entropy T*S    EENTRO =        -0.49187957
  eigenvalues    EBANDS =     -2267.09172739
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20538669 eV

  energy without entropy =     -190.71350712  energy(sigma->0) =     -191.04142683


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6982: real time      1.7232
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0450
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7695: real time      1.7952

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.8534251E-05  (-0.1174363E-04)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.4760311 magnetization 

 Broyden mixing:
  rms(total) = 0.64520E-02    rms(broyden)= 0.64490E-02
  rms(prec ) = 0.88210E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6485
  4.5984  1.7882  1.7882  1.0959  0.8943  0.8943  0.6576  0.6576  0.5490  0.4884
  0.3716  0.0742  0.0665  0.0623  0.0529  0.0529  0.0474  0.0190  0.0345  0.0237
  0.0262  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.70407514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12948880
  PAW double counting   =     19656.89063180   -19325.42128463
  entropy T*S    EENTRO =        -0.49141927
  eigenvalues    EBANDS =     -2267.06379538
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20537816 eV

  energy without entropy =     -190.71395888  energy(sigma->0) =     -191.04157173


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      1.6849: real time      1.7000
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7099: real time      1.7255

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4899644E-05  (-0.6518040E-05)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.4760311 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4897.71781555
  -Hartree energ DENC   =    -11899.71393950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12973263
  PAW double counting   =     19656.88325313   -19325.41493442
  entropy T*S    EENTRO =        -0.49099582
  eigenvalues    EBANDS =     -2267.05356493
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.20537326 eV

  energy without entropy =     -190.71437743  energy(sigma->0) =     -191.04170798


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8593       2 -81.8561       3 -81.8078       4 -81.8588       5 -81.8547
       6 -81.8081       7 -81.7600       8 -81.7684       9 -81.8350      10 -81.7607
      11 -81.7682      12 -81.8361      13 -88.5520      14 -88.6055      15 -89.6366
      16 -88.5330      17 -88.6056      18 -89.6276      19 -88.5203      20 -88.6482
      21 -89.5370      22 -88.5171      23 -88.6483      24 -89.5452      25 -89.1320
      26 -88.9512      27 -88.7576      28 -89.1479      29 -88.9475      30 -88.7660
 
 
 
 E-fermi :   2.6045     XC(G=0):  -6.7843     alpha+bet : -7.7536

 Fermi energy:         2.6044751671

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6239      2.00000
      2     -32.6175      2.00000
      3     -32.6075      2.00000
      4     -32.5815      2.00000
      5     -32.5205      2.00000
      6     -32.5182      2.00000
      7     -32.3545      2.00000
      8     -32.3202      2.00000
      9     -32.2879      2.00000
     10     -32.2863      2.00000
     11     -32.2376      2.00000
     12     -32.1949      2.00000
     13     -16.0617      2.00000
     14     -15.9807      2.00000
     15     -15.9636      2.00000
     16     -15.9133      2.00000
     17     -15.7780      2.00000
     18     -15.7260      2.00000
     19     -15.7224      2.00000
     20     -15.7129      2.00000
     21     -15.6620      2.00000
     22     -15.6541      2.00000
     23     -15.6328      2.00000
     24     -15.5803      2.00000
     25     -15.5556      2.00000
     26     -15.5387      2.00000
     27     -15.5031      2.00000
     28     -15.4577      2.00000
     29     -15.4373      2.00000
     30     -15.4321      2.00000
     31     -15.4061      2.00000
     32     -15.4043      2.00000
     33     -15.3151      2.00000
     34     -15.3109      2.00000
     35     -15.2959      2.00000
     36     -15.2788      2.00000
     37     -15.2440      2.00000
     38     -15.2345      2.00000
     39     -15.2145      2.00000
     40     -15.2040      2.00000
     41     -15.1870      2.00000
     42     -15.1618      2.00000
     43     -15.1574      2.00000
     44     -15.0965      2.00000
     45     -15.0510      2.00000
     46     -14.9985      2.00000
     47     -14.9932      2.00000
     48     -14.8431      2.00000
     49     -10.5719      2.00000
     50     -10.3639      2.00000
     51     -10.2785      2.00000
     52     -10.2031      2.00000
     53      -9.9845      2.00000
     54      -9.8596      2.00000
     55      -9.7015      2.00000
     56      -9.6836      2.00000
     57      -9.6738      2.00000
     58      -9.5510      2.00000
     59      -9.5174      2.00000
     60      -9.2972      2.00000
     61      -9.2818      2.00000
     62      -9.2799      2.00000
     63      -9.1248      2.00000
     64      -9.1110      2.00000
     65      -8.9001      2.00000
     66      -8.8495      2.00000
     67      -2.4775      2.00000
     68      -2.4136      2.00000
     69      -2.2404      2.00000
     70      -2.1403      2.00000
     71      -2.0606      2.00000
     72      -1.9049      2.00000
     73      -1.7820      2.00000
     74      -1.6855      2.00000
     75      -1.6700      2.00000
     76      -1.6511      2.00000
     77      -1.4811      2.00000
     78      -1.4329      2.00000
     79      -1.3106      2.00000
     80      -1.1461      2.00000
     81      -1.1252      2.00000
     82      -1.1040      2.00000
     83      -1.0741      2.00000
     84      -0.9850      2.00000
     85      -0.9749      2.00000
     86      -0.9391      2.00000
     87      -0.8338      2.00000
     88      -0.7482      2.00000
     89      -0.7296      2.00000
     90      -0.6892      2.00000
     91      -0.6139      2.00000
     92      -0.5767      2.00000
     93      -0.5450      2.00000
     94      -0.4595      2.00000
     95      -0.4330      2.00000
     96      -0.3886      2.00000
     97      -0.3407      2.00000
     98      -0.2423      2.00000
     99      -0.2211      2.00000
    100      -0.1828      2.00000
    101      -0.1298      2.00000
    102      -0.1012      2.00000
    103       0.0728      2.00000
    104       0.0948      2.00000
    105       0.1227      2.00000
    106       0.1300      2.00000
    107       0.1619      2.00000
    108       0.1680      2.00000
    109       0.2051      2.00000
    110       0.2500      2.00000
    111       0.3062      2.00000
    112       0.3506      2.00000
    113       0.4430      2.00000
    114       0.4607      2.00000
    115       0.5322      2.00000
    116       0.6013      2.00000
    117       0.7561      2.00000
    118       0.7988      2.00000
    119       1.1789      2.00000
    120       1.2503      2.00000
    121       2.3163      2.06039
    122       2.5549      1.40536
    123       2.5572      1.38817
    124       2.6093      0.95916
    125       2.6145      0.91493
    126       2.6464      0.65362
    127       2.6600      0.54991
    128       2.6625      0.53090
    129       2.6643      0.51799
    130       2.6699      0.47803
    131       2.6943      0.31804
    132       2.6981      0.29610
    133       2.6995      0.28783
    134       2.7074      0.24387
    135       2.7085      0.23805
    136       2.7154      0.20262
    137       2.7177      0.19150
    138       2.7235      0.16421
    139       2.7301      0.13534
    140       2.7313      0.13034
    141       2.7431      0.08514
    142       2.7442      0.08126
    143       2.7496      0.06296
    144       2.7506      0.05964
    145       2.7579      0.03782
    146       2.7623      0.02568
    147       2.7692      0.00830
    148       2.7712      0.00363
    149       2.7800     -0.01470
    150       2.7812     -0.01694
    151       2.7849     -0.02354
    152       2.7882     -0.02897

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6221      2.00000
      2     -32.6175      2.00000
      3     -32.6049      2.00000
      4     -32.5860      2.00000
      5     -32.5205      2.00000
      6     -32.5182      2.00000
      7     -32.3496      2.00000
      8     -32.3254      2.00000
      9     -32.2880      2.00000
     10     -32.2864      2.00000
     11     -32.2316      2.00000
     12     -32.2011      2.00000
     13     -16.0491      2.00000
     14     -15.9953      2.00000
     15     -15.9500      2.00000
     16     -15.9240      2.00000
     17     -15.7598      2.00000
     18     -15.7136      2.00000
     19     -15.7110      2.00000
     20     -15.6927      2.00000
     21     -15.6662      2.00000
     22     -15.6079      2.00000
     23     -15.5939      2.00000
     24     -15.5885      2.00000
     25     -15.5542      2.00000
     26     -15.5368      2.00000
     27     -15.5159      2.00000
     28     -15.4552      2.00000
     29     -15.4406      2.00000
     30     -15.4355      2.00000
     31     -15.4050      2.00000
     32     -15.3832      2.00000
     33     -15.3317      2.00000
     34     -15.3102      2.00000
     35     -15.2912      2.00000
     36     -15.2828      2.00000
     37     -15.2509      2.00000
     38     -15.2448      2.00000
     39     -15.2252      2.00000
     40     -15.2129      2.00000
     41     -15.1992      2.00000
     42     -15.1680      2.00000
     43     -15.1395      2.00000
     44     -15.1078      2.00000
     45     -15.0761      2.00000
     46     -15.0338      2.00000
     47     -14.9932      2.00000
     48     -14.9020      2.00000
     49     -10.5004      2.00000
     50     -10.3594      2.00000
     51     -10.2547      2.00000
     52     -10.2031      2.00000
     53      -9.9605      2.00000
     54      -9.8732      2.00000
     55      -9.6967      2.00000
     56      -9.6733      2.00000
     57      -9.6572      2.00000
     58      -9.5302      2.00000
     59      -9.4728      2.00000
     60      -9.3379      2.00000
     61      -9.2943      2.00000
     62      -9.2809      2.00000
     63      -9.1545      2.00000
     64      -9.1452      2.00000
     65      -8.9183      2.00000
     66      -8.8850      2.00000
     67      -2.4849      2.00000
     68      -2.4686      2.00000
     69      -2.1692      2.00000
     70      -2.1303      2.00000
     71      -2.0629      2.00000
     72      -1.8690      2.00000
     73      -1.8318      2.00000
     74      -1.7439      2.00000
     75      -1.6781      2.00000
     76      -1.6287      2.00000
     77      -1.4885      2.00000
     78      -1.4098      2.00000
     79      -1.2847      2.00000
     80      -1.2425      2.00000
     81      -1.1728      2.00000
     82      -1.1367      2.00000
     83      -1.1016      2.00000
     84      -1.0809      2.00000
     85      -0.9321      2.00000
     86      -0.8799      2.00000
     87      -0.7809      2.00000
     88      -0.7748      2.00000
     89      -0.7171      2.00000
     90      -0.7156      2.00000
     91      -0.6689      2.00000
     92      -0.6231      2.00000
     93      -0.5277      2.00000
     94      -0.5022      2.00000
     95      -0.3882      2.00000
     96      -0.3768      2.00000
     97      -0.2899      2.00000
     98      -0.2272      2.00000
     99      -0.2069      2.00000
    100      -0.1648      2.00000
    101      -0.0987      2.00000
    102      -0.0788      2.00000
    103      -0.0449      2.00000
    104       0.0029      2.00000
    105       0.0878      2.00000
    106       0.1030      2.00000
    107       0.1216      2.00000
    108       0.1736      2.00000
    109       0.2286      2.00000
    110       0.2829      2.00000
    111       0.2963      2.00000
    112       0.4005      2.00000
    113       0.4733      2.00000
    114       0.5349      2.00000
    115       0.6642      2.00000
    116       0.6694      2.00000
    117       0.7522      2.00000
    118       0.8521      2.00000
    119       1.1333      2.00000
    120       1.2104      2.00000
    121       2.4074      2.04712
    122       2.5378      1.53100
    123       2.5503      1.44030
    124       2.6191      0.87677
    125       2.6225      0.84841
    126       2.6427      0.68321
    127       2.6553      0.58490
    128       2.6588      0.55850
    129       2.6622      0.53310
    130       2.6792      0.41376
    131       2.6909      0.33905
    132       2.6954      0.31172
    133       2.7060      0.25128
    134       2.7065      0.24880
    135       2.7127      0.21656
    136       2.7175      0.19250
    137       2.7190      0.18519
    138       2.7258      0.15389
    139       2.7264      0.15130
    140       2.7304      0.13429
    141       2.7401      0.09603
    142       2.7427      0.08647
    143       2.7499      0.06209
    144       2.7530      0.05219
    145       2.7537      0.05025
    146       2.7561      0.04297
    147       2.7665      0.01476
    148       2.7688      0.00925
    149       2.7726      0.00050
    150       2.7732     -0.00082
    151       2.7806     -0.01577
    152       2.7893     -0.03068

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6205      2.00000
      2     -32.6174      2.00000
      3     -32.5968      2.00000
      4     -32.5955      2.00000
      5     -32.5204      2.00000
      6     -32.5181      2.00000
      7     -32.3386      2.00000
      8     -32.3364      2.00000
      9     -32.2880      2.00000
     10     -32.2864      2.00000
     11     -32.2195      2.00000
     12     -32.2133      2.00000
     13     -16.0259      2.00000
     14     -16.0190      2.00000
     15     -15.9379      2.00000
     16     -15.9328      2.00000
     17     -15.7277      2.00000
     18     -15.7264      2.00000
     19     -15.6897      2.00000
     20     -15.6882      2.00000
     21     -15.6119      2.00000
     22     -15.6093      2.00000
     23     -15.5925      2.00000
     24     -15.5901      2.00000
     25     -15.5350      2.00000
     26     -15.5313      2.00000
     27     -15.4610      2.00000
     28     -15.4563      2.00000
     29     -15.4435      2.00000
     30     -15.4412      2.00000
     31     -15.3970      2.00000
     32     -15.3954      2.00000
     33     -15.3348      2.00000
     34     -15.3304      2.00000
     35     -15.2865      2.00000
     36     -15.2815      2.00000
     37     -15.2661      2.00000
     38     -15.2643      2.00000
     39     -15.2244      2.00000
     40     -15.2230      2.00000
     41     -15.1868      2.00000
     42     -15.1864      2.00000
     43     -15.1261      2.00000
     44     -15.1222      2.00000
     45     -15.1004      2.00000
     46     -15.0965      2.00000
     47     -14.9731      2.00000
     48     -14.9707      2.00000
     49     -10.3930      2.00000
     50     -10.3866      2.00000
     51     -10.2203      2.00000
     52     -10.2161      2.00000
     53      -9.9134      2.00000
     54      -9.8996      2.00000
     55      -9.6986      2.00000
     56      -9.6960      2.00000
     57      -9.5593      2.00000
     58      -9.5480      2.00000
     59      -9.4144      2.00000
     60      -9.4106      2.00000
     61      -9.2554      2.00000
     62      -9.2489      2.00000
     63      -9.2285      2.00000
     64      -9.2262      2.00000
     65      -8.9287      2.00000
     66      -8.9189      2.00000
     67      -2.5023      2.00000
     68      -2.4876      2.00000
     69      -2.1132      2.00000
     70      -2.1068      2.00000
     71      -1.9980      2.00000
     72      -1.9908      2.00000
     73      -1.8395      2.00000
     74      -1.8340      2.00000
     75      -1.5734      2.00000
     76      -1.5687      2.00000
     77      -1.5094      2.00000
     78      -1.4963      2.00000
     79      -1.3205      2.00000
     80      -1.3146      2.00000
     81      -1.1647      2.00000
     82      -1.1596      2.00000
     83      -1.0884      2.00000
     84      -1.0822      2.00000
     85      -0.9306      2.00000
     86      -0.9255      2.00000
     87      -0.8516      2.00000
     88      -0.8470      2.00000
     89      -0.6746      2.00000
     90      -0.6707      2.00000
     91      -0.6277      2.00000
     92      -0.6189      2.00000
     93      -0.5124      2.00000
     94      -0.5076      2.00000
     95      -0.3788      2.00000
     96      -0.3742      2.00000
     97      -0.2905      2.00000
     98      -0.2882      2.00000
     99      -0.1675      2.00000
    100      -0.1665      2.00000
    101      -0.0802      2.00000
    102      -0.0752      2.00000
    103      -0.0219      2.00000
    104      -0.0165      2.00000
    105       0.0507      2.00000
    106       0.0570      2.00000
    107       0.1479      2.00000
    108       0.1581      2.00000
    109       0.2154      2.00000
    110       0.2219      2.00000
    111       0.3877      2.00000
    112       0.3947      2.00000
    113       0.5585      2.00000
    114       0.5641      2.00000
    115       0.7110      2.00000
    116       0.7188      2.00000
    117       0.8386      2.00000
    118       0.8433      2.00000
    119       1.1326      2.00000
    120       1.1430      2.00000
    121       2.4985      1.77217
    122       2.4995      1.76685
    123       2.5866      1.15096
    124       2.5878      1.14091
    125       2.6381      0.71974
    126       2.6384      0.71754
    127       2.6547      0.58981
    128       2.6557      0.58192
    129       2.6728      0.45741
    130       2.6744      0.44651
    131       2.6840      0.38208
    132       2.6849      0.37660
    133       2.7017      0.27526
    134       2.7030      0.26808
    135       2.7090      0.23562
    136       2.7094      0.23347
    137       2.7241      0.16162
    138       2.7251      0.15722
    139       2.7393      0.09895
    140       2.7399      0.09686
    141       2.7420      0.08904
    142       2.7428      0.08614
    143       2.7487      0.06579
    144       2.7494      0.06358
    145       2.7554      0.04501
    146       2.7556      0.04424
    147       2.7602      0.03119
    148       2.7604      0.03057
    149       2.7669      0.01372
    150       2.7675      0.01247
    151       2.7815     -0.01749
    152       2.7843     -0.02253

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6238      2.00000
      2     -32.6175      2.00000
      3     -32.6074      2.00000
      4     -32.5815      2.00000
      5     -32.5205      2.00000
      6     -32.5182      2.00000
      7     -32.3545      2.00000
      8     -32.3203      2.00000
      9     -32.2880      2.00000
     10     -32.2862      2.00000
     11     -32.2376      2.00000
     12     -32.1949      2.00000
     13     -16.0618      2.00000
     14     -15.9803      2.00000
     15     -15.9628      2.00000
     16     -15.9128      2.00000
     17     -15.7520      2.00000
     18     -15.7507      2.00000
     19     -15.7137      2.00000
     20     -15.7115      2.00000
     21     -15.6967      2.00000
     22     -15.6430      2.00000
     23     -15.6423      2.00000
     24     -15.5901      2.00000
     25     -15.5196      2.00000
     26     -15.5185      2.00000
     27     -15.4912      2.00000
     28     -15.4657      2.00000
     29     -15.4504      2.00000
     30     -15.4361      2.00000
     31     -15.4330      2.00000
     32     -15.4098      2.00000
     33     -15.3390      2.00000
     34     -15.2859      2.00000
     35     -15.2833      2.00000
     36     -15.2809      2.00000
     37     -15.2442      2.00000
     38     -15.2305      2.00000
     39     -15.2106      2.00000
     40     -15.2030      2.00000
     41     -15.1853      2.00000
     42     -15.1621      2.00000
     43     -15.1444      2.00000
     44     -15.1024      2.00000
     45     -15.0384      2.00000
     46     -15.0117      2.00000
     47     -15.0025      2.00000
     48     -14.8432      2.00000
     49     -10.5420      2.00000
     50     -10.3981      2.00000
     51     -10.2854      2.00000
     52     -10.2011      2.00000
     53      -9.9875      2.00000
     54      -9.8542      2.00000
     55      -9.7445      2.00000
     56      -9.6891      2.00000
     57      -9.6072      2.00000
     58      -9.5788      2.00000
     59      -9.4691      2.00000
     60      -9.3132      2.00000
     61      -9.3003      2.00000
     62      -9.2748      2.00000
     63      -9.1433      2.00000
     64      -9.0930      2.00000
     65      -8.8946      2.00000
     66      -8.8567      2.00000
     67      -2.4798      2.00000
     68      -2.4130      2.00000
     69      -2.2330      2.00000
     70      -2.1386      2.00000
     71      -2.0380      2.00000
     72      -1.9126      2.00000
     73      -1.7887      2.00000
     74      -1.7724      2.00000
     75      -1.6482      2.00000
     76      -1.5288      2.00000
     77      -1.4467      2.00000
     78      -1.3815      2.00000
     79      -1.3546      2.00000
     80      -1.3153      2.00000
     81      -1.1389      2.00000
     82      -1.0887      2.00000
     83      -1.0748      2.00000
     84      -1.0506      2.00000
     85      -1.0009      2.00000
     86      -0.9326      2.00000
     87      -0.8043      2.00000
     88      -0.7587      2.00000
     89      -0.7305      2.00000
     90      -0.6277      2.00000
     91      -0.6209      2.00000
     92      -0.5850      2.00000
     93      -0.5155      2.00000
     94      -0.5045      2.00000
     95      -0.3516      2.00000
     96      -0.3353      2.00000
     97      -0.3242      2.00000
     98      -0.2837      2.00000
     99      -0.2132      2.00000
    100      -0.1691      2.00000
    101      -0.1026      2.00000
    102      -0.0126      2.00000
    103       0.0237      2.00000
    104       0.0287      2.00000
    105       0.1000      2.00000
    106       0.1197      2.00000
    107       0.1902      2.00000
    108       0.1968      2.00000
    109       0.2100      2.00000
    110       0.2516      2.00000
    111       0.2717      2.00000
    112       0.2836      2.00000
    113       0.4281      2.00000
    114       0.4881      2.00000
    115       0.5371      2.00000
    116       0.6302      2.00000
    117       0.7647      2.00000
    118       0.7822      2.00000
    119       1.1956      2.00000
    120       1.2186      2.00000
    121       2.3169      2.06061
    122       2.5533      1.41756
    123       2.5551      1.40420
    124       2.6111      0.94403
    125       2.6163      0.89994
    126       2.6515      0.61360
    127       2.6591      0.55604
    128       2.6631      0.52669
    129       2.6661      0.50460
    130       2.6841      0.38152
    131       2.6864      0.36671
    132       2.6959      0.30896
    133       2.6985      0.29357
    134       2.7028      0.26904
    135       2.7128      0.21583
    136       2.7161      0.19941
    137       2.7193      0.18395
    138       2.7210      0.17601
    139       2.7313      0.13050
    140       2.7370      0.10785
    141       2.7402      0.09575
    142       2.7427      0.08642
    143       2.7516      0.05649
    144       2.7539      0.04964
    145       2.7593      0.03367
    146       2.7606      0.03023
    147       2.7693      0.00815
    148       2.7712      0.00362
    149       2.7773     -0.00928
    150       2.7811     -0.01669
    151       2.7831     -0.02035
    152       2.7890     -0.03031

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6220      2.00000
      2     -32.6175      2.00000
      3     -32.6048      2.00000
      4     -32.5860      2.00000
      5     -32.5205      2.00000
      6     -32.5182      2.00000
      7     -32.3496      2.00000
      8     -32.3253      2.00000
      9     -32.2880      2.00000
     10     -32.2863      2.00000
     11     -32.2316      2.00000
     12     -32.2011      2.00000
     13     -16.0491      2.00000
     14     -15.9952      2.00000
     15     -15.9489      2.00000
     16     -15.9239      2.00000
     17     -15.7407      2.00000
     18     -15.7391      2.00000
     19     -15.7074      2.00000
     20     -15.6805      2.00000
     21     -15.6559      2.00000
     22     -15.6420      2.00000
     23     -15.6124      2.00000
     24     -15.5823      2.00000
     25     -15.5559      2.00000
     26     -15.5157      2.00000
     27     -15.5006      2.00000
     28     -15.4465      2.00000
     29     -15.4456      2.00000
     30     -15.4329      2.00000
     31     -15.4252      2.00000
     32     -15.3917      2.00000
     33     -15.3276      2.00000
     34     -15.3225      2.00000
     35     -15.2813      2.00000
     36     -15.2759      2.00000
     37     -15.2518      2.00000
     38     -15.2412      2.00000
     39     -15.2156      2.00000
     40     -15.2132      2.00000
     41     -15.1956      2.00000
     42     -15.1744      2.00000
     43     -15.1277      2.00000
     44     -15.1122      2.00000
     45     -15.0764      2.00000
     46     -15.0424      2.00000
     47     -14.9965      2.00000
     48     -14.9019      2.00000
     49     -10.4808      2.00000
     50     -10.3778      2.00000
     51     -10.2590      2.00000
     52     -10.2019      2.00000
     53      -9.9638      2.00000
     54      -9.8816      2.00000
     55      -9.7110      2.00000
     56      -9.6866      2.00000
     57      -9.6009      2.00000
     58      -9.5619      2.00000
     59      -9.4155      2.00000
     60      -9.3564      2.00000
     61      -9.3198      2.00000
     62      -9.2800      2.00000
     63      -9.1684      2.00000
     64      -9.1258      2.00000
     65      -8.9159      2.00000
     66      -8.8907      2.00000
     67      -2.4842      2.00000
     68      -2.4702      2.00000
     69      -2.1569      2.00000
     70      -2.1334      2.00000
     71      -2.0511      2.00000
     72      -1.8726      2.00000
     73      -1.8338      2.00000
     74      -1.8063      2.00000
     75      -1.6812      2.00000
     76      -1.5413      2.00000
     77      -1.4723      2.00000
     78      -1.3773      2.00000
     79      -1.3073      2.00000
     80      -1.3034      2.00000
     81      -1.1918      2.00000
     82      -1.1839      2.00000
     83      -1.0433      2.00000
     84      -1.0112      2.00000
     85      -0.9957      2.00000
     86      -0.9554      2.00000
     87      -0.8070      2.00000
     88      -0.7741      2.00000
     89      -0.7259      2.00000
     90      -0.6831      2.00000
     91      -0.6237      2.00000
     92      -0.6118      2.00000
     93      -0.5211      2.00000
     94      -0.4932      2.00000
     95      -0.3570      2.00000
     96      -0.3224      2.00000
     97      -0.3060      2.00000
     98      -0.2812      2.00000
     99      -0.2123      2.00000
    100      -0.1847      2.00000
    101      -0.1674      2.00000
    102      -0.0694      2.00000
    103       0.0118      2.00000
    104       0.0498      2.00000
    105       0.0622      2.00000
    106       0.1205      2.00000
    107       0.1650      2.00000
    108       0.2211      2.00000
    109       0.2428      2.00000
    110       0.2626      2.00000
    111       0.2940      2.00000
    112       0.3412      2.00000
    113       0.4620      2.00000
    114       0.4671      2.00000
    115       0.6685      2.00000
    116       0.6736      2.00000
    117       0.7547      2.00000
    118       0.8516      2.00000
    119       1.1611      2.00000
    120       1.2066      2.00000
    121       2.4084      2.04593
    122       2.5396      1.51854
    123       2.5495      1.44651
    124       2.6141      0.91889
    125       2.6243      0.83304
    126       2.6412      0.69496
    127       2.6568      0.57331
    128       2.6638      0.52191
    129       2.6650      0.51318
    130       2.6881      0.35644
    131       2.6894      0.34803
    132       2.6943      0.31833
    133       2.7007      0.28109
    134       2.7087      0.23687
    135       2.7103      0.22858
    136       2.7178      0.19118
    137       2.7195      0.18309
    138       2.7268      0.14984
    139       2.7284      0.14291
    140       2.7362      0.11071
    141       2.7368      0.10832
    142       2.7448      0.07906
    143       2.7486      0.06631
    144       2.7525      0.05378
    145       2.7582      0.03686
    146       2.7593      0.03368
    147       2.7623      0.02546
    148       2.7647      0.01943
    149       2.7720      0.00192
    150       2.7762     -0.00708
    151       2.7790     -0.01267
    152       2.7877     -0.02815

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6205      2.00000
      2     -32.6174      2.00000
      3     -32.5968      2.00000
      4     -32.5955      2.00000
      5     -32.5204      2.00000
      6     -32.5181      2.00000
      7     -32.3386      2.00000
      8     -32.3364      2.00000
      9     -32.2880      2.00000
     10     -32.2863      2.00000
     11     -32.2195      2.00000
     12     -32.2132      2.00000
     13     -16.0259      2.00000
     14     -16.0189      2.00000
     15     -15.9376      2.00000
     16     -15.9324      2.00000
     17     -15.7266      2.00000
     18     -15.7237      2.00000
     19     -15.6857      2.00000
     20     -15.6841      2.00000
     21     -15.6172      2.00000
     22     -15.6159      2.00000
     23     -15.5906      2.00000
     24     -15.5870      2.00000
     25     -15.5535      2.00000
     26     -15.5491      2.00000
     27     -15.4510      2.00000
     28     -15.4484      2.00000
     29     -15.4350      2.00000
     30     -15.4333      2.00000
     31     -15.4046      2.00000
     32     -15.4033      2.00000
     33     -15.3255      2.00000
     34     -15.3183      2.00000
     35     -15.2831      2.00000
     36     -15.2792      2.00000
     37     -15.2653      2.00000
     38     -15.2632      2.00000
     39     -15.2297      2.00000
     40     -15.2284      2.00000
     41     -15.1906      2.00000
     42     -15.1892      2.00000
     43     -15.1204      2.00000
     44     -15.1159      2.00000
     45     -15.1059      2.00000
     46     -15.1012      2.00000
     47     -14.9741      2.00000
     48     -14.9717      2.00000
     49     -10.3916      2.00000
     50     -10.3853      2.00000
     51     -10.2208      2.00000
     52     -10.2167      2.00000
     53      -9.9170      2.00000
     54      -9.9034      2.00000
     55      -9.6996      2.00000
     56      -9.6973      2.00000
     57      -9.5536      2.00000
     58      -9.5426      2.00000
     59      -9.4012      2.00000
     60      -9.3985      2.00000
     61      -9.2984      2.00000
     62      -9.2949      2.00000
     63      -9.1951      2.00000
     64      -9.1928      2.00000
     65      -8.9318      2.00000
     66      -8.9217      2.00000
     67      -2.5023      2.00000
     68      -2.4879      2.00000
     69      -2.1325      2.00000
     70      -2.1258      2.00000
     71      -1.9808      2.00000
     72      -1.9737      2.00000
     73      -1.8310      2.00000
     74      -1.8258      2.00000
     75      -1.6039      2.00000
     76      -1.5990      2.00000
     77      -1.4408      2.00000
     78      -1.4318      2.00000
     79      -1.3485      2.00000
     80      -1.3460      2.00000
     81      -1.1968      2.00000
     82      -1.1952      2.00000
     83      -1.0024      2.00000
     84      -0.9959      2.00000
     85      -0.9496      2.00000
     86      -0.9438      2.00000
     87      -0.8960      2.00000
     88      -0.8876      2.00000
     89      -0.7698      2.00000
     90      -0.7676      2.00000
     91      -0.5589      2.00000
     92      -0.5550      2.00000
     93      -0.4471      2.00000
     94      -0.4424      2.00000
     95      -0.4327      2.00000
     96      -0.4270      2.00000
     97      -0.2369      2.00000
     98      -0.2324      2.00000
     99      -0.2146      2.00000
    100      -0.2112      2.00000
    101      -0.0957      2.00000
    102      -0.0914      2.00000
    103      -0.0106      2.00000
    104      -0.0069      2.00000
    105       0.0703      2.00000
    106       0.0756      2.00000
    107       0.1051      2.00000
    108       0.1100      2.00000
    109       0.3061      2.00000
    110       0.3161      2.00000
    111       0.3902      2.00000
    112       0.3925      2.00000
    113       0.4818      2.00000
    114       0.4877      2.00000
    115       0.7134      2.00000
    116       0.7239      2.00000
    117       0.8458      2.00000
    118       0.8536      2.00000
    119       1.1409      2.00000
    120       1.1520      2.00000
    121       2.5015      1.75607
    122       2.5027      1.75013
    123       2.5835      1.17629
    124       2.5843      1.16986
    125       2.6401      0.70336
    126       2.6410      0.69628
    127       2.6528      0.60413
    128       2.6543      0.59256
    129       2.6733      0.45390
    130       2.6734      0.45308
    131       2.6840      0.38254
    132       2.6860      0.36978
    133       2.7031      0.26721
    134       2.7042      0.26142
    135       2.7085      0.23797
    136       2.7088      0.23675
    137       2.7276      0.14598
    138       2.7286      0.14204
    139       2.7366      0.10928
    140       2.7373      0.10657
    141       2.7461      0.07462
    142       2.7473      0.07074
    143       2.7511      0.05820
    144       2.7513      0.05759
    145       2.7542      0.04844
    146       2.7547      0.04712
    147       2.7599      0.03195
    148       2.7600      0.03177
    149       2.7684      0.01027
    150       2.7686      0.00968
    151       2.7818     -0.01796
    152       2.7839     -0.02179


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.374 -18.247   0.061  -0.117   0.048  -0.038   0.070  -0.029
-18.247   9.381  -0.030   0.056  -0.023   0.023  -0.044   0.018
  0.061  -0.030  13.399   0.000   0.002  -6.390   0.000  -0.001
 -0.117   0.056   0.000  13.391  -0.000   0.000  -6.371  -0.002
  0.048  -0.023   0.002  -0.000  13.388  -0.001  -0.002  -6.375
 -0.038   0.023  -6.390   0.000  -0.001  14.264   0.001   0.003
  0.070  -0.044   0.000  -6.371  -0.002   0.001  14.247   0.002
 -0.029   0.018  -0.001  -0.002  -6.375   0.003   0.002  14.247
  0.003   0.000   0.017  -0.001   0.018  -0.008   0.000  -0.010
  0.001   0.000  -0.036   0.019  -0.001   0.016  -0.010   0.000
 -0.000   0.000  -0.011  -0.045  -0.010   0.006   0.019   0.004
 -0.000   0.000  -0.001   0.014  -0.037   0.000  -0.007   0.016
 -0.004   0.001  -0.020  -0.001   0.014   0.010   0.000  -0.006
 -0.005  -0.000  -0.033   0.002  -0.035   0.017  -0.001   0.020
 -0.001  -0.000   0.068  -0.037   0.002  -0.034   0.021  -0.001
  0.002  -0.001   0.021   0.086   0.018  -0.012  -0.041  -0.009
 -0.000  -0.000   0.002  -0.027   0.070  -0.001   0.015  -0.034
  0.009  -0.002   0.039   0.001  -0.026  -0.022  -0.000   0.013
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.009  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.032   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.001   0.001
 -0.032   0.573   0.014  -0.134   0.042  -0.003   0.024  -0.008  -0.018  -0.055  -0.081   0.033  -0.046  -0.004  -0.011  -0.012
  0.003   0.014   2.022  -0.003  -0.007  -0.007   0.002   0.005   0.019  -0.078   0.012  -0.033   0.015  -0.001  -0.006   0.003
 -0.008  -0.134  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.014  -0.081   0.001   0.000  -0.004  -0.001  -0.006
  0.004   0.042  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.009  -0.031  -0.034  -0.074   0.035  -0.001  -0.003  -0.002
 -0.000  -0.003  -0.007   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.020  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.000   0.012  -0.008   0.019   0.002  -0.000   0.002  -0.002   0.003
  0.002  -0.008   0.005  -0.002  -0.006  -0.001   0.000   0.006  -0.004   0.012   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.018   0.019  -0.031   0.009  -0.007   0.012  -0.004   0.356  -0.047   0.106   0.018   0.010   0.052  -0.008   0.018
  0.005  -0.055  -0.078   0.014  -0.031   0.020  -0.008   0.012  -0.047   0.342  -0.049   0.103   0.050  -0.009   0.050  -0.007
  0.013  -0.081   0.012  -0.081  -0.034  -0.005   0.019   0.011   0.106  -0.049   0.326   0.018   0.037   0.019  -0.007   0.044
 -0.004   0.033  -0.033   0.001  -0.074   0.012   0.002   0.018   0.018   0.103   0.018   0.299   0.062   0.001   0.017   0.003
  0.001  -0.046   0.015   0.000   0.035  -0.004  -0.000  -0.009   0.010   0.050   0.037   0.062   0.480   0.002   0.011   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.001  -0.011  -0.006  -0.001  -0.003   0.003  -0.002   0.002  -0.008   0.050  -0.007   0.017   0.011  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.007   0.044   0.003   0.005   0.003  -0.001   0.007
 -0.000   0.005  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.017   0.003   0.043   0.011  -0.000   0.003   0.001
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.011   0.005   0.011   0.067   0.000   0.002   0.001
 -0.013   0.069  -0.027   0.026  -0.075   0.017  -0.013   0.011  -0.111   0.048  -0.151  -0.112  -0.262  -0.017   0.005  -0.022
  0.032  -0.404  -0.005  -0.016  -0.006   0.021  -0.030   0.001  -0.309   0.144  -0.136   0.036   0.071  -0.049   0.027  -0.020
 -0.006   0.212  -0.157  -0.031   0.074   0.023   0.017  -0.038   0.043  -0.338   0.056  -0.211  -0.248   0.008  -0.058   0.010
  0.000   0.110   0.028  -0.159  -0.022  -0.012   0.020  -0.000   0.162  -0.043  -0.093  -0.055  -0.048   0.025  -0.010  -0.014
  0.022  -0.196   0.078   0.057  -0.135  -0.039  -0.008   0.016  -0.041  -0.224   0.027  -0.335  -0.258  -0.004  -0.036   0.004
  0.002   0.052   0.062  -0.001   0.077  -0.029   0.006  -0.026   0.066  -0.254  -0.006  -0.188  -0.231   0.010  -0.043  -0.000
 -0.017  -0.020   0.128   0.037  -0.002  -0.029  -0.020   0.001  -0.186   0.195  -0.140   0.047   0.461  -0.032   0.034  -0.019
  0.013  -0.050   0.046  -0.030   0.087  -0.024   0.014  -0.015   0.166  -0.033   0.154   0.127   0.278   0.021  -0.004   0.024
 -0.036   0.437   0.008   0.007   0.000  -0.022   0.034   0.002   0.333  -0.176   0.160  -0.045  -0.070   0.054  -0.031   0.023
  0.007  -0.228   0.186   0.041  -0.089  -0.032  -0.021   0.043  -0.012   0.408  -0.099   0.246   0.251  -0.006   0.068  -0.013
 -0.000  -0.096  -0.031   0.175   0.028   0.012  -0.023  -0.001  -0.192   0.055   0.128   0.053   0.043  -0.029   0.011   0.019
 -0.024   0.223  -0.091  -0.060   0.152   0.043   0.008  -0.021   0.064   0.247  -0.067   0.385   0.293   0.006   0.040  -0.007
 -0.003  -0.052  -0.070   0.005  -0.090   0.032  -0.008   0.030  -0.055   0.306  -0.011   0.225   0.235  -0.010   0.050  -0.001
  0.017   0.019  -0.144  -0.043  -0.002   0.034   0.022   0.000   0.236  -0.215   0.137  -0.035  -0.557   0.038  -0.037   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0452: real time      0.0452
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7693: real time      0.7765
    STRESS:  cpu time      1.0860: real time      1.0863
    FORCOR:  cpu time      0.0206: real time      0.0206
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4886.60384  4461.23870-14245.60557     5.72732     1.06593   267.80364
  Hartree  9763.25221  9235.73494 -7099.19549     3.07366     0.23760   116.60249
  E(xc)   -1031.40721 -1030.87609 -1035.23350     0.01120     0.00134     0.91086
  Local  -19604.27688-18648.08403 16409.68633    -8.79321    -1.28493  -383.87684
  n-local  2083.58917  2083.11431  2097.07591    -0.05763    -0.02285    -4.63834
  augment  -543.48229  -542.79806  -538.92439    -0.01626     0.02881    -0.23667
  Kinetic  3923.97278  3916.09466  3896.96389     0.17803     0.24959     5.33110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.03773   -11.86493    -1.52218     0.12310     0.27549     1.89622
  in kB     -10.26460   -15.15213    -1.94390     0.15721     0.35182     2.42157
  external pressure =       -9.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.615E+02 -.127E+03 0.617E+03   0.592E+02 0.124E+03 -.611E+03   0.210E+01 0.335E+01 -.532E+01   0.442E-02 0.433E-02 0.339E-03
   -.939E+02 -.239E+03 -.596E+03   0.909E+02 0.237E+03 0.591E+03   0.300E+01 0.206E+01 0.541E+01   0.163E-02 0.173E-02 -.171E-02
   0.907E+02 -.161E+03 -.978E+01   -.886E+02 0.161E+03 0.596E+01   -.207E+01 -.483E+00 0.385E+01   -.316E-03 0.152E-02 0.132E-02
   -.592E+02 0.127E+03 0.618E+03   0.569E+02 -.124E+03 -.612E+03   0.206E+01 -.331E+01 -.533E+01   -.770E-03 0.229E-02 -.334E-02
   -.932E+02 0.239E+03 -.598E+03   0.901E+02 -.237E+03 0.592E+03   0.308E+01 -.204E+01 0.533E+01   0.616E-03 -.198E-02 -.122E-01
   0.875E+02 0.157E+03 -.844E+01   -.855E+02 -.158E+03 0.464E+01   -.198E+01 0.706E+00 0.382E+01   0.186E-02 -.974E-02 -.121E-01
   0.189E+02 -.253E+02 0.677E+03   -.179E+02 0.245E+02 -.671E+03   -.109E+01 0.252E+00 -.549E+01   0.151E-02 -.129E-03 0.554E-02
   0.519E+00 0.526E+02 -.548E+03   -.121E+01 -.503E+02 0.543E+03   0.748E+00 -.226E+01 0.420E+01   0.250E-02 0.929E-02 -.397E-02
   0.259E+02 0.157E+02 -.851E+02   -.257E+02 -.152E+02 0.820E+02   -.318E+00 -.612E+00 0.307E+01   0.121E-02 0.802E-03 -.630E-02
   0.214E+02 0.248E+02 0.676E+03   -.203E+02 -.239E+02 -.670E+03   -.118E+01 -.361E+00 -.551E+01   -.455E-03 -.119E-01 0.645E-02
   0.231E+01 -.552E+02 -.547E+03   -.287E+01 0.528E+02 0.543E+03   0.569E+00 0.238E+01 0.437E+01   -.341E-02 0.140E-02 -.498E-02
   0.189E+02 -.117E+02 -.868E+02   -.189E+02 0.111E+02 0.837E+02   0.262E-01 0.599E+00 0.302E+01   -.355E-03 0.994E-02 -.617E-02
   0.120E+02 -.502E+02 0.358E+03   -.109E+02 0.510E+02 -.357E+03   -.831E+00 -.119E+01 -.112E+01   0.951E-02 0.220E-02 -.545E-02
   0.124E+02 -.826E+02 -.341E+03   -.131E+02 0.819E+02 0.341E+03   0.751E+00 0.665E+00 0.413E+00   0.106E-01 -.274E-02 0.385E-02
   0.761E+01 -.286E+01 0.222E+02   -.779E+01 0.277E+01 -.219E+02   0.195E+00 0.275E-01 -.270E+00   0.139E-02 0.828E-02 0.263E-04
   0.140E+02 0.519E+02 0.356E+03   -.128E+02 -.527E+02 -.355E+03   -.883E+00 0.119E+01 -.991E+00   -.860E-02 0.123E-01 -.847E-02
   0.124E+02 0.873E+02 -.339E+03   -.131E+02 -.865E+02 0.338E+03   0.705E+00 -.845E+00 0.345E+00   -.105E-01 -.335E-02 -.241E-02
   0.706E+01 0.225E+01 0.223E+02   -.722E+01 -.214E+01 -.220E+02   0.192E+00 -.838E-01 -.295E+00   -.347E-03 -.100E-01 -.758E-03
   0.502E+02 0.557E+02 0.347E+03   -.512E+02 -.553E+02 -.346E+03   0.148E+01 -.250E-01 0.688E-02   0.258E-02 0.283E-02 0.457E-02
   0.110E+03 0.127E+03 -.368E+03   -.110E+03 -.127E+03 0.368E+03   -.352E+00 -.172E-01 -.158E+00   -.895E-02 -.236E-02 -.430E-02
   -.230E+02 0.590E+02 0.373E+02   0.235E+02 -.595E+02 -.376E+02   -.542E+00 0.498E+00 0.367E+00   -.269E-02 -.116E-01 -.144E-01
   0.518E+02 -.552E+02 0.346E+03   -.527E+02 0.548E+02 -.345E+03   0.148E+01 -.333E-01 0.334E-01   0.363E-03 -.684E-02 -.366E-02
   0.111E+03 -.129E+03 -.368E+03   -.111E+03 0.129E+03 0.368E+03   -.461E+00 0.106E+00 -.197E+00   0.161E-02 0.418E-02 -.163E-02
   -.238E+02 -.586E+02 0.368E+02   0.243E+02 0.591E+02 -.371E+02   -.464E+00 -.546E+00 0.390E+00   0.457E-03 0.104E-01 0.261E-02
   -.531E+02 -.717E+02 -.769E+02   0.529E+02 0.710E+02 0.770E+02   0.156E+00 0.756E+00 -.102E+00   -.498E-02 -.329E-02 -.166E-02
   -.196E+02 -.554E+02 0.312E+03   0.205E+02 0.563E+02 -.312E+03   -.157E+01 -.145E+01 -.152E+01   0.161E-02 0.109E-01 0.244E-02
   -.810E+02 -.820E+02 -.348E+03   0.804E+02 0.817E+02 0.348E+03   0.734E+00 0.252E+00 0.214E+00   0.449E-03 0.835E-02 -.146E-02
   -.512E+02 0.709E+02 -.757E+02   0.511E+02 -.702E+02 0.757E+02   0.156E+00 -.772E+00 -.564E-02   0.817E-02 0.854E-02 -.144E-01
   -.201E+02 0.547E+02 0.313E+03   0.210E+02 -.555E+02 -.312E+03   -.156E+01 0.143E+01 -.152E+01   0.181E-02 -.175E-01 0.327E-02
   -.797E+02 0.820E+02 -.349E+03   0.791E+02 -.817E+02 0.349E+03   0.648E+00 -.260E+00 0.243E+00   0.714E-02 0.182E-02 -.638E-04
 -----------------------------------------------------------------------------------------------
   -.481E+01 0.614E-02 -.721E+01   0.242E-12 -.142E-13 -.341E-12   0.479E+01 -.169E-01 0.726E+01   0.181E-01 0.196E-01 -.789E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.213569      0.716720      0.485788
      1.73533      4.16781      4.41576         0.008334      0.037251      0.038019
      5.58924      3.18155      2.27066        -0.027524      0.092808      0.028783
      5.59290     10.85131      0.43811        -0.242020     -0.717539      0.488929
      5.44543     11.14682      4.42895         0.014427     -0.000307     -0.028017
      1.86230     12.13453      2.27383         0.031753      0.013131      0.014030
      0.94817      0.63679      0.43811        -0.059438     -0.558093      0.539088
      0.55352      0.61286      4.32240         0.063362      0.038480     -0.102220
      6.37287      7.16338      2.27214        -0.109061     -0.026360     -0.050067
      4.66562     14.69641      0.43811        -0.075526      0.521617      0.557464
      4.27871     14.69240      4.30980         0.005505     -0.008016     -0.063137
      2.63801      8.17107      2.28020         0.060723      0.026207     -0.046687
      1.06958      7.21918      0.43811         0.244435     -0.407737     -0.248285
      0.87480      6.72140      4.12419         0.060107     -0.038309      0.074337
      6.14127      0.42389      2.33496         0.013092     -0.055983      0.046102
      4.78703      8.11402      0.43811         0.225883      0.405968     -0.202504
      4.59235      8.60937      4.12111         0.043404     -0.019484      0.071889
      2.41715     14.90291      2.33880         0.031228      0.019892      0.010556
      2.71433     10.43072      0.43811         0.510979      0.460725      0.149159
      2.97488     12.32734      4.95949         0.072972      0.043134     -0.002552
      4.71407     12.62562      2.25840        -0.051583     -0.006158      0.017106
      6.43178      4.90248      0.43811         0.518708     -0.483181      0.158933
      6.70918      2.97705      4.96814         0.025442     -0.012986     -0.019585
      0.98620      2.70431      2.25040         0.008338     -0.011262      0.037275
      3.62998      5.26593      2.55699        -0.031200     -0.014529     -0.002622
      3.75909      2.19525      0.43811        -0.645604     -0.606546     -0.956501
      2.88921      1.67623      5.28707         0.102719      0.024500     -0.037093
      7.34075     10.05855      2.54800        -0.005630     -0.003137      0.031279
      0.04164     13.13795      0.43811        -0.645213      0.586909     -0.963082
     -0.81921     13.63110      5.28942         0.064956     -0.017715     -0.026383
 -----------------------------------------------------------------------------------
    total drift:                                0.003464      0.008827     -0.027183


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.20537326 eV

  energy  without entropy=     -190.71437743  energy(sigma->0) =     -191.04170798
 
 d Force = 0.5063392E-02[ 0.828E-03, 0.930E-02]  d Energy = 0.5127250E-02-0.639E-04
 d Force =-0.3955278E+02[-0.396E+02,-0.395E+02]  d Ewald  =-0.3955282E+02 0.371E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0254: real time      0.0254


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.03773      0.12310      1.89622
      0.12310    -11.86493      0.27549
      1.89622      0.27549     -1.52218
  FORCES: max atom, RMS     0.126271    0.061923
  FORCE total and by dimension    0.339168    0.109061
  Stress total and by dimension   14.665332   11.864928


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0051: real time      0.0075
    FEWALD:  cpu time      0.0005: real time      0.0004
    ORTHCH:  cpu time      0.1964: real time      0.1967
     LOOP+:  cpu time     66.5962: real time     66.7336


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0206
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time      1.9245: real time      1.9294
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9964: real time      2.0018

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.7223006E-01  (-0.1020890E+01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.5078872 magnetization 

 Broyden mixing:
  rms(total) = 0.15590E+00    rms(broyden)= 0.15586E+00
  rms(prec ) = 0.16055E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11939.73702323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23295846
  PAW double counting   =     19656.93231241   -19325.46523173
  entropy T*S    EENTRO =        -0.47541872
  eigenvalues    EBANDS =     -2267.78994123
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.13314809 eV

  energy without entropy =     -190.65772937  energy(sigma->0) =     -190.97467519


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0209
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7729: real time      2.7734
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8442: real time      2.8449

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.2278335E+00  (-0.1506085E+00)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.2379254 magnetization 

 Broyden mixing:
  rms(total) = 0.10310E+01    rms(broyden)= 0.10309E+01
  rms(prec ) = 0.14156E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0525
  0.0525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11938.70578529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22175792
  PAW double counting   =     19670.23194927   -19338.71401614
  entropy T*S    EENTRO =        -0.47622965
  eigenvalues    EBANDS =     -2269.08785367
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.36098162 eV

  energy without entropy =     -190.88475197  energy(sigma->0) =     -191.20223840


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1760: real time      3.1873
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2450: real time      3.2566

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.5772821E-01  (-0.1663865E+00)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.4382844 magnetization 

 Broyden mixing:
  rms(total) = 0.72541E+00    rms(broyden)= 0.72514E+00
  rms(prec ) = 0.10139E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0912
  0.1577  0.0247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11939.02220323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22583155
  PAW double counting   =     19670.44397892   -19338.94440316
  entropy T*S    EENTRO =        -0.41751598
  eigenvalues    EBANDS =     -2268.75813744
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.30325341 eV

  energy without entropy =     -190.88573743  energy(sigma->0) =     -191.16408142


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0211
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1012: real time      3.1545
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1721: real time      3.2256

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.7699715E-01  (-0.1825024E+00)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4227200 magnetization 

 Broyden mixing:
  rms(total) = 0.10427E+01    rms(broyden)= 0.10425E+01
  rms(prec ) = 0.14186E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1520
  0.4030  0.0265  0.0265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11939.53077899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22747516
  PAW double counting   =     19670.62724084   -19339.14313903
  entropy T*S    EENTRO =        -0.39611174
  eigenvalues    EBANDS =     -2268.33413274
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.38025056 eV

  energy without entropy =     -190.98413882  energy(sigma->0) =     -191.24821331


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9809: real time      2.9811
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0511: real time      3.0515

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1718211E+00  (-0.2662303E+00)
 number of electron     252.0000002 magnetization 
 augmentation part      -28.2582392 magnetization 

 Broyden mixing:
  rms(total) = 0.18231E+01    rms(broyden)= 0.18229E+01
  rms(prec ) = 0.24409E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1821
  0.6491  0.0297  0.0297  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.17287658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23326238
  PAW double counting   =     19671.05104843   -19339.60108088
  entropy T*S    EENTRO =        -0.35134245
  eigenvalues    EBANDS =     -2267.88027853
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.55207169 eV

  energy without entropy =     -191.20072924  energy(sigma->0) =     -191.43495754


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9137: real time      2.9141
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9833: real time      2.9841

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.2070121E-01  (-0.3225661E+00)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5248692 magnetization 

 Broyden mixing:
  rms(total) = 0.13554E+01    rms(broyden)= 0.13552E+01
  rms(prec ) = 0.18575E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1752
  0.7649  0.0345  0.0345  0.0235  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.77550756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.24470763
  PAW double counting   =     19671.83782742   -19340.46375994
  entropy T*S    EENTRO =        -0.28478682
  eigenvalues    EBANDS =     -2267.25904716
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.53137048 eV

  energy without entropy =     -191.24658366  energy(sigma->0) =     -191.43644154


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0200
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.9170: real time      2.9171
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9876: real time      2.9881

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.2534994E+00  (-0.1474773E+00)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.4422463 magnetization 

 Broyden mixing:
  rms(total) = 0.60965E+00    rms(broyden)= 0.60943E+00
  rms(prec ) = 0.84912E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1556
  0.7862  0.0389  0.0319  0.0319  0.0262  0.0182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11941.36260258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.24779118
  PAW double counting   =     19672.27224235   -19340.92443108
  entropy T*S    EENTRO =        -0.47277401
  eigenvalues    EBANDS =     -2266.20729286
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.27787107 eV

  energy without entropy =     -190.80509705  energy(sigma->0) =     -191.12027973


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7542: real time      2.7550
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8238: real time      2.8248

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.5244049E-01  (-0.4807642E-01)
 number of electron     252.0000007 magnetization 
 augmentation part      -28.6201231 magnetization 

 Broyden mixing:
  rms(total) = 0.26608E+00    rms(broyden)= 0.26590E+00
  rms(prec ) = 0.37015E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1448
  0.7869  0.0618  0.0618  0.0312  0.0312  0.0226  0.0178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11941.21435902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.24842865
  PAW double counting   =     19672.38095361   -19341.03728580
  entropy T*S    EENTRO =        -0.43350327
  eigenvalues    EBANDS =     -2266.33886068
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22543057 eV

  energy without entropy =     -190.79192730  energy(sigma->0) =     -191.08092948


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8047: real time      2.8049
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8743: real time      2.8748

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.7506782E-02  (-0.2686146E-01)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.6077314 magnetization 

 Broyden mixing:
  rms(total) = 0.29592E+00    rms(broyden)= 0.29583E+00
  rms(prec ) = 0.39149E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1442
  0.7642  0.1946  0.0552  0.0320  0.0320  0.0346  0.0232  0.0178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11941.00211314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.24509044
  PAW double counting   =     19672.18111515   -19340.82047944
  entropy T*S    EENTRO =        -0.44478632
  eigenvalues    EBANDS =     -2266.56095999
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23293736 eV

  energy without entropy =     -190.78815104  energy(sigma->0) =     -191.08467525


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0210
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8458: real time      2.8463
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9175: real time      2.9183

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.5831163E-03  (-0.1912363E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.5402428 magnetization 

 Broyden mixing:
  rms(total) = 0.26410E+00    rms(broyden)= 0.26402E+00
  rms(prec ) = 0.34600E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1466
  0.7217  0.3372  0.0691  0.0531  0.0318  0.0318  0.0340  0.0230  0.0178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.70981155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23714939
  PAW double counting   =     19671.49803123   -19340.08533102
  entropy T*S    EENTRO =        -0.46620784
  eigenvalues    EBANDS =     -2266.87654662
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23352047 eV

  energy without entropy =     -190.76731263  energy(sigma->0) =     -191.07811786


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9448: real time      2.9449
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0141: real time      3.0145

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1401196E-01  (-0.1270159E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4966605 magnetization 

 Broyden mixing:
  rms(total) = 0.12569E+00    rms(broyden)= 0.12557E+00
  rms(prec ) = 0.16152E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1376
  0.7035  0.3246  0.1047  0.0550  0.0518  0.0318  0.0318  0.0178  0.0230  0.0316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.11827161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.23124213
  PAW double counting   =     19670.91438146   -19339.46149868
  entropy T*S    EENTRO =        -0.47704873
  eigenvalues    EBANDS =     -2267.47750904
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21950852 eV

  energy without entropy =     -190.74245979  energy(sigma->0) =     -191.06049227


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9516: real time      2.9533
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0218: real time      3.0237

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.1423468E-02  (-0.5757751E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4885902 magnetization 

 Broyden mixing:
  rms(total) = 0.13477E+00    rms(broyden)= 0.13473E+00
  rms(prec ) = 0.17590E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1847
  0.5903  0.5903  0.5494  0.0621  0.0515  0.0515  0.0318  0.0318  0.0324  0.0178
  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.18594284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22993984
  PAW double counting   =     19670.83928188   -19339.37988845
  entropy T*S    EENTRO =        -0.48495978
  eigenvalues    EBANDS =     -2267.40855859
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22093198 eV

  energy without entropy =     -190.73597221  energy(sigma->0) =     -191.05927873


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8638: real time      2.8640
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9342: real time      2.9347

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.3933756E-02  (-0.6747119E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.5005184 magnetization 

 Broyden mixing:
  rms(total) = 0.19626E+00    rms(broyden)= 0.19622E+00
  rms(prec ) = 0.26010E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2044
  0.8035  0.8035  0.4897  0.0622  0.0622  0.0528  0.0318  0.0318  0.0178  0.0230
  0.0322  0.0424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.20178071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22902676
  PAW double counting   =     19670.89040735   -19339.42744834
  entropy T*S    EENTRO =        -0.47297190
  eigenvalues    EBANDS =     -2267.41129484
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22486574 eV

  energy without entropy =     -190.75189384  energy(sigma->0) =     -191.06720844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8736: real time      2.8740
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9435: real time      2.9442

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.7808882E-02  (-0.5120977E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.5024456 magnetization 

 Broyden mixing:
  rms(total) = 0.64062E-01    rms(broyden)= 0.63981E-01
  rms(prec ) = 0.82158E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2536
  1.0092  1.0092  0.4956  0.4290  0.0674  0.0541  0.0541  0.0318  0.0318  0.0178
  0.0230  0.0323  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.25892089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22825811
  PAW double counting   =     19670.87555179   -19339.40908685
  entropy T*S    EENTRO =        -0.48228606
  eigenvalues    EBANDS =     -2267.33976890
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21705686 eV

  energy without entropy =     -190.73477080  energy(sigma->0) =     -191.05629484


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6643: real time      2.6644
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7352: real time      2.7356

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1218794E-02  (-0.2089705E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4891911 magnetization 

 Broyden mixing:
  rms(total) = 0.89449E-01    rms(broyden)= 0.89435E-01
  rms(prec ) = 0.11487E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2670
  1.1589  1.1589  0.4972  0.4972  0.0728  0.0628  0.0555  0.0555  0.0318  0.0318
  0.0178  0.0230  0.0323  0.0420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.12984884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22470090
  PAW double counting   =     19670.57456468   -19339.08629611
  entropy T*S    EENTRO =        -0.48246224
  eigenvalues    EBANDS =     -2267.48813000
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21827565 eV

  energy without entropy =     -190.73581342  energy(sigma->0) =     -191.05745491


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0222
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9629: real time      2.9635
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0340: real time      3.0357

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1213488E-02  (-0.1682630E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4753942 magnetization 

 Broyden mixing:
  rms(total) = 0.54861E-01    rms(broyden)= 0.54836E-01
  rms(prec ) = 0.71464E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3218
  1.4676  1.4676  0.5410  0.5410  0.3981  0.0665  0.0594  0.0540  0.0540  0.0318
  0.0318  0.0178  0.0230  0.0323  0.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.05085801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22264926
  PAW double counting   =     19670.37272554   -19338.87212304
  entropy T*S    EENTRO =        -0.48842127
  eigenvalues    EBANDS =     -2267.57023059
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21706216 eV

  energy without entropy =     -190.72864090  energy(sigma->0) =     -191.05425507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8873: real time      2.8877
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0505
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9645: real time      2.9651

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.1778245E-02  (-0.1945677E-02)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.4771269 magnetization 

 Broyden mixing:
  rms(total) = 0.10064E+00    rms(broyden)= 0.10062E+00
  rms(prec ) = 0.13148E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3287
  1.6045  1.6045  0.5837  0.5837  0.4136  0.0178  0.0230  0.0318  0.0318  0.0323
  0.0419  0.0662  0.0543  0.0543  0.0616  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.07487718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22131709
  PAW double counting   =     19670.01879380   -19338.50381914
  entropy T*S    EENTRO =        -0.48563667
  eigenvalues    EBANDS =     -2267.56381424
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21884041 eV

  energy without entropy =     -190.73320373  energy(sigma->0) =     -191.05696152


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0285: real time      0.0287
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8029: real time      2.8158
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0600: real time      0.0609
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      2.9019: real time      2.9161

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.2086301E-02  (-0.1391770E-02)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4769213 magnetization 

 Broyden mixing:
  rms(total) = 0.41568E-01    rms(broyden)= 0.41539E-01
  rms(prec ) = 0.53723E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3900
  1.9333  1.9333  0.6585  0.6585  0.4875  0.4875  0.0178  0.0318  0.0318  0.0230
  0.0323  0.0661  0.0641  0.0418  0.0544  0.0544  0.0547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.07106830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22065217
  PAW double counting   =     19669.78849979   -19338.26599858
  entropy T*S    EENTRO =        -0.48636616
  eigenvalues    EBANDS =     -2267.57166897
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21675411 eV

  energy without entropy =     -190.73038794  energy(sigma->0) =     -191.05463205


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0309: real time      0.0323
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time      2.5718: real time      2.5725
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6542: real time      2.6563

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.8179763E-04  (-0.4387164E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4772006 magnetization 

 Broyden mixing:
  rms(total) = 0.38904E-01    rms(broyden)= 0.38899E-01
  rms(prec ) = 0.50593E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4437
  2.6881  1.7530  0.7745  0.7745  0.5564  0.5564  0.4123  0.0178  0.0230  0.0318
  0.0318  0.0323  0.0662  0.0642  0.0418  0.0544  0.0544  0.0547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.07795152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22016011
  PAW double counting   =     19669.20085324   -19337.66194053
  entropy T*S    EENTRO =        -0.48633062
  eigenvalues    EBANDS =     -2267.58082252
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21683590 eV

  energy without entropy =     -190.73050528  energy(sigma->0) =     -191.05472570


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5077: real time      2.5098
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.5784: real time      2.5807

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.4500457E-04  (-0.1471863E-03)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4785550 magnetization 

 Broyden mixing:
  rms(total) = 0.34109E-01    rms(broyden)= 0.34107E-01
  rms(prec ) = 0.44187E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5146
  3.7381  1.4694  0.9423  0.9423  0.6333  0.6333  0.4729  0.4729  0.0178  0.0318
  0.0318  0.0230  0.0323  0.0662  0.0642  0.0418  0.0544  0.0544  0.0547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.09926480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22087812
  PAW double counting   =     19668.74066394   -19337.19534845
  entropy T*S    EENTRO =        -0.48730176
  eigenvalues    EBANDS =     -2267.56561389
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21679090 eV

  energy without entropy =     -190.72948914  energy(sigma->0) =     -191.05435698


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1623: real time      2.1683
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2334: real time      2.2397

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.9803690E-04  (-0.8799344E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4843438 magnetization 

 Broyden mixing:
  rms(total) = 0.24104E-01    rms(broyden)= 0.24101E-01
  rms(prec ) = 0.32026E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5605
  4.2281  1.3266  1.1383  1.1383  0.7134  0.7134  0.5254  0.5254  0.4293  0.0178
  0.0318  0.0318  0.0230  0.0323  0.0418  0.0662  0.0642  0.0544  0.0544  0.0547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.16815884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22266614
  PAW double counting   =     19668.28648428   -19336.73972989
  entropy T*S    EENTRO =        -0.48661890
  eigenvalues    EBANDS =     -2267.50053160
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21669286 eV

  energy without entropy =     -190.73007396  energy(sigma->0) =     -191.05448656


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0213
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8233: real time      1.8292
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0457: real time      0.0457
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8971: real time      1.9033

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.4229054E-04  (-0.4544190E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4869808 magnetization 

 Broyden mixing:
  rms(total) = 0.15702E-01    rms(broyden)= 0.15698E-01
  rms(prec ) = 0.21346E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5970
  4.3841  1.3607  1.3607  1.2816  0.8037  0.8037  0.5839  0.5839  0.4513  0.4513
  0.0178  0.0318  0.0318  0.0230  0.0323  0.0418  0.0662  0.0642  0.0544  0.0544
  0.0547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.20621898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22380796
  PAW double counting   =     19668.08426985   -19336.53863027
  entropy T*S    EENTRO =        -0.48617798
  eigenvalues    EBANDS =     -2267.46289710
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21665057 eV

  energy without entropy =     -190.73047259  energy(sigma->0) =     -191.05459125


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0212
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6662: real time      1.6667
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7375: real time      1.7383

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1909110E-04  (-0.2461731E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4884830 magnetization 

 Broyden mixing:
  rms(total) = 0.10392E-01    rms(broyden)= 0.10389E-01
  rms(prec ) = 0.14021E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  4.4909  1.5501  1.5501  1.2175  0.8944  0.8944  0.6348  0.6348  0.5045  0.4841
  0.4244  0.0178  0.0318  0.0318  0.0230  0.0323  0.0418  0.0662  0.0642  0.0544
  0.0544  0.0547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.22329333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22416921
  PAW double counting   =     19668.01627840   -19336.47056106
  entropy T*S    EENTRO =        -0.48546240
  eigenvalues    EBANDS =     -2267.44695825
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21663148 eV

  energy without entropy =     -190.73116908  energy(sigma->0) =     -191.05481068


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0210
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6406: real time      1.6429
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7122: real time      1.7148

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.7414521E-05  (-0.1257856E-04)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4896608 magnetization 

 Broyden mixing:
  rms(total) = 0.61295E-02    rms(broyden)= 0.61271E-02
  rms(prec ) = 0.81434E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  4.6976  1.8234  1.8234  1.0680  0.9876  0.9876  0.6825  0.6825  0.5426  0.5426
  0.4385  0.3937  0.0178  0.0318  0.0318  0.0230  0.0323  0.0418  0.0662  0.0642
  0.0544  0.0544  0.0547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.23794188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22442286
  PAW double counting   =     19667.98253251   -19336.43776567
  entropy T*S    EENTRO =        -0.48509045
  eigenvalues    EBANDS =     -2267.43197739
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21662407 eV

  energy without entropy =     -190.73153362  energy(sigma->0) =     -191.05492725


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6453: real time      1.6493
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6703: real time      1.6745

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2910601E-06  (-0.6569057E-05)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.4896608 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4857.00369527
  -Hartree energ DENC   =    -11940.24399739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22442926
  PAW double counting   =     19667.99928489   -19336.45456306
  entropy T*S    EENTRO =        -0.48474875
  eigenvalues    EBANDS =     -2267.42622466
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21662378 eV

  energy without entropy =     -190.73187503  energy(sigma->0) =     -191.05504086


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8614       2 -81.8580       3 -81.8117       4 -81.8609       5 -81.8566
       6 -81.8097       7 -81.7612       8 -81.7671       9 -81.8364      10 -81.7615
      11 -81.7680      12 -81.8383      13 -88.5498      14 -88.5917      15 -89.6393
      16 -88.5477      17 -88.6055      18 -89.6396      19 -88.5292      20 -88.6471
      21 -89.5445      22 -88.5272      23 -88.6482      24 -89.5476      25 -89.1397
      26 -88.9512      27 -88.7520      28 -89.1448      29 -88.9497      30 -88.7559
 
 
 
 E-fermi :   2.6019     XC(G=0):  -6.7816     alpha+bet : -7.7536

 Fermi energy:         2.6019327615

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6246      2.00000
      2     -32.6194      2.00000
      3     -32.6084      2.00000
      4     -32.5812      2.00000
      5     -32.5171      2.00000
      6     -32.5162      2.00000
      7     -32.3480      2.00000
      8     -32.3138      2.00000
      9     -32.2949      2.00000
     10     -32.2902      2.00000
     11     -32.2364      2.00000
     12     -32.1940      2.00000
     13     -16.0669      2.00000
     14     -15.9867      2.00000
     15     -15.9667      2.00000
     16     -15.9165      2.00000
     17     -15.7770      2.00000
     18     -15.7272      2.00000
     19     -15.7245      2.00000
     20     -15.7122      2.00000
     21     -15.6621      2.00000
     22     -15.6561      2.00000
     23     -15.6317      2.00000
     24     -15.5828      2.00000
     25     -15.5572      2.00000
     26     -15.5355      2.00000
     27     -15.5043      2.00000
     28     -15.4556      2.00000
     29     -15.4353      2.00000
     30     -15.4307      2.00000
     31     -15.4065      2.00000
     32     -15.4036      2.00000
     33     -15.3151      2.00000
     34     -15.3138      2.00000
     35     -15.2990      2.00000
     36     -15.2781      2.00000
     37     -15.2420      2.00000
     38     -15.2341      2.00000
     39     -15.2145      2.00000
     40     -15.2066      2.00000
     41     -15.1855      2.00000
     42     -15.1610      2.00000
     43     -15.1567      2.00000
     44     -15.0963      2.00000
     45     -15.0477      2.00000
     46     -14.9975      2.00000
     47     -14.9931      2.00000
     48     -14.8444      2.00000
     49     -10.5744      2.00000
     50     -10.3695      2.00000
     51     -10.2808      2.00000
     52     -10.2072      2.00000
     53      -9.9884      2.00000
     54      -9.8633      2.00000
     55      -9.6972      2.00000
     56      -9.6833      2.00000
     57      -9.6739      2.00000
     58      -9.5487      2.00000
     59      -9.5138      2.00000
     60      -9.2959      2.00000
     61      -9.2828      2.00000
     62      -9.2756      2.00000
     63      -9.1306      2.00000
     64      -9.1135      2.00000
     65      -8.9060      2.00000
     66      -8.8518      2.00000
     67      -2.4753      2.00000
     68      -2.4311      2.00000
     69      -2.2479      2.00000
     70      -2.1486      2.00000
     71      -2.0679      2.00000
     72      -1.9115      2.00000
     73      -1.7886      2.00000
     74      -1.6931      2.00000
     75      -1.6809      2.00000
     76      -1.6515      2.00000
     77      -1.4850      2.00000
     78      -1.4389      2.00000
     79      -1.3158      2.00000
     80      -1.1501      2.00000
     81      -1.1360      2.00000
     82      -1.1110      2.00000
     83      -1.0820      2.00000
     84      -0.9881      2.00000
     85      -0.9694      2.00000
     86      -0.9432      2.00000
     87      -0.8316      2.00000
     88      -0.7452      2.00000
     89      -0.7275      2.00000
     90      -0.6906      2.00000
     91      -0.6193      2.00000
     92      -0.5804      2.00000
     93      -0.5409      2.00000
     94      -0.4593      2.00000
     95      -0.4342      2.00000
     96      -0.3897      2.00000
     97      -0.3419      2.00000
     98      -0.2472      2.00000
     99      -0.2179      2.00000
    100      -0.1797      2.00000
    101      -0.1326      2.00000
    102      -0.1008      2.00000
    103       0.0721      2.00000
    104       0.0928      2.00000
    105       0.1184      2.00000
    106       0.1217      2.00000
    107       0.1676      2.00000
    108       0.1707      2.00000
    109       0.2082      2.00000
    110       0.2482      2.00000
    111       0.3092      2.00000
    112       0.3542      2.00000
    113       0.4372      2.00000
    114       0.4607      2.00000
    115       0.5400      2.00000
    116       0.6068      2.00000
    117       0.7594      2.00000
    118       0.7963      2.00000
    119       1.1715      2.00000
    120       1.2380      2.00000
    121       2.3096      2.05865
    122       2.5504      1.42084
    123       2.5536      1.39617
    124       2.6036      0.98625
    125       2.6114      0.92003
    126       2.6438      0.65379
    127       2.6582      0.54434
    128       2.6601      0.52989
    129       2.6620      0.51628
    130       2.6671      0.47949
    131       2.6919      0.31711
    132       2.6965      0.29052
    133       2.6974      0.28536
    134       2.7050      0.24302
    135       2.7064      0.23572
    136       2.7130      0.20218
    137       2.7163      0.18622
    138       2.7217      0.16114
    139       2.7281      0.13319
    140       2.7294      0.12806
    141       2.7412      0.08269
    142       2.7423      0.07908
    143       2.7477      0.06104
    144       2.7492      0.05612
    145       2.7556      0.03688
    146       2.7610      0.02218
    147       2.7672      0.00703
    148       2.7689      0.00305
    149       2.7774     -0.01448
    150       2.7792     -0.01793
    151       2.7827     -0.02410
    152       2.7867     -0.03060

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6231      2.00000
      2     -32.6196      2.00000
      3     -32.6054      2.00000
      4     -32.5858      2.00000
      5     -32.5171      2.00000
      6     -32.5163      2.00000
      7     -32.3431      2.00000
      8     -32.3188      2.00000
      9     -32.2951      2.00000
     10     -32.2903      2.00000
     11     -32.2305      2.00000
     12     -32.2001      2.00000
     13     -16.0543      2.00000
     14     -16.0010      2.00000
     15     -15.9531      2.00000
     16     -15.9272      2.00000
     17     -15.7589      2.00000
     18     -15.7149      2.00000
     19     -15.7110      2.00000
     20     -15.6955      2.00000
     21     -15.6661      2.00000
     22     -15.6096      2.00000
     23     -15.5935      2.00000
     24     -15.5917      2.00000
     25     -15.5543      2.00000
     26     -15.5366      2.00000
     27     -15.5147      2.00000
     28     -15.4532      2.00000
     29     -15.4386      2.00000
     30     -15.4340      2.00000
     31     -15.4042      2.00000
     32     -15.3837      2.00000
     33     -15.3341      2.00000
     34     -15.3129      2.00000
     35     -15.2910      2.00000
     36     -15.2823      2.00000
     37     -15.2476      2.00000
     38     -15.2418      2.00000
     39     -15.2251      2.00000
     40     -15.2169      2.00000
     41     -15.2001      2.00000
     42     -15.1683      2.00000
     43     -15.1378      2.00000
     44     -15.1077      2.00000
     45     -15.0725      2.00000
     46     -15.0333      2.00000
     47     -14.9930      2.00000
     48     -14.9024      2.00000
     49     -10.5031      2.00000
     50     -10.3646      2.00000
     51     -10.2575      2.00000
     52     -10.2075      2.00000
     53      -9.9636      2.00000
     54      -9.8767      2.00000
     55      -9.6976      2.00000
     56      -9.6740      2.00000
     57      -9.6513      2.00000
     58      -9.5262      2.00000
     59      -9.4705      2.00000
     60      -9.3367      2.00000
     61      -9.2930      2.00000
     62      -9.2804      2.00000
     63      -9.1582      2.00000
     64      -9.1465      2.00000
     65      -8.9249      2.00000
     66      -8.8893      2.00000
     67      -2.4968      2.00000
     68      -2.4738      2.00000
     69      -2.1761      2.00000
     70      -2.1372      2.00000
     71      -2.0693      2.00000
     72      -1.8763      2.00000
     73      -1.8384      2.00000
     74      -1.7522      2.00000
     75      -1.6802      2.00000
     76      -1.6384      2.00000
     77      -1.4930      2.00000
     78      -1.4188      2.00000
     79      -1.2900      2.00000
     80      -1.2526      2.00000
     81      -1.1745      2.00000
     82      -1.1418      2.00000
     83      -1.1086      2.00000
     84      -1.0793      2.00000
     85      -0.9345      2.00000
     86      -0.8816      2.00000
     87      -0.7829      2.00000
     88      -0.7750      2.00000
     89      -0.7170      2.00000
     90      -0.7159      2.00000
     91      -0.6684      2.00000
     92      -0.6221      2.00000
     93      -0.5279      2.00000
     94      -0.5036      2.00000
     95      -0.3858      2.00000
     96      -0.3752      2.00000
     97      -0.2914      2.00000
     98      -0.2289      2.00000
     99      -0.2103      2.00000
    100      -0.1676      2.00000
    101      -0.0991      2.00000
    102      -0.0826      2.00000
    103      -0.0414      2.00000
    104      -0.0008      2.00000
    105       0.0905      2.00000
    106       0.1007      2.00000
    107       0.1225      2.00000
    108       0.1793      2.00000
    109       0.2253      2.00000
    110       0.2875      2.00000
    111       0.3012      2.00000
    112       0.4005      2.00000
    113       0.4746      2.00000
    114       0.5378      2.00000
    115       0.6669      2.00000
    116       0.6716      2.00000
    117       0.7520      2.00000
    118       0.8506      2.00000
    119       1.1238      2.00000
    120       1.1985      2.00000
    121       2.4016      2.05056
    122       2.5330      1.54656
    123       2.5468      1.44748
    124       2.6158      0.88271
    125       2.6195      0.85193
    126       2.6397      0.68625
    127       2.6527      0.58524
    128       2.6561      0.55942
    129       2.6601      0.52999
    130       2.6766      0.41407
    131       2.6889      0.33528
    132       2.6933      0.30905
    133       2.7037      0.25006
    134       2.7044      0.24614
    135       2.7106      0.21398
    136       2.7146      0.19418
    137       2.7172      0.18176
    138       2.7240      0.15101
    139       2.7242      0.14989
    140       2.7284      0.13191
    141       2.7383      0.09316
    142       2.7408      0.08418
    143       2.7478      0.06053
    144       2.7509      0.05098
    145       2.7516      0.04884
    146       2.7540      0.04175
    147       2.7647      0.01308
    148       2.7668      0.00789
    149       2.7705     -0.00040
    150       2.7712     -0.00197
    151       2.7782     -0.01597
    152       2.7874     -0.03169

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6214      2.00000
      2     -32.6199      2.00000
      3     -32.5962      2.00000
      4     -32.5961      2.00000
      5     -32.5170      2.00000
      6     -32.5162      2.00000
      7     -32.3333      2.00000
      8     -32.3287      2.00000
      9     -32.2951      2.00000
     10     -32.2903      2.00000
     11     -32.2186      2.00000
     12     -32.2121      2.00000
     13     -16.0289      2.00000
     14     -16.0270      2.00000
     15     -15.9392      2.00000
     16     -15.9373      2.00000
     17     -15.7279      2.00000
     18     -15.7276      2.00000
     19     -15.6896      2.00000
     20     -15.6880      2.00000
     21     -15.6137      2.00000
     22     -15.6123      2.00000
     23     -15.5956      2.00000
     24     -15.5943      2.00000
     25     -15.5324      2.00000
     26     -15.5301      2.00000
     27     -15.4598      2.00000
     28     -15.4569      2.00000
     29     -15.4409      2.00000
     30     -15.4402      2.00000
     31     -15.3960      2.00000
     32     -15.3949      2.00000
     33     -15.3349      2.00000
     34     -15.3334      2.00000
     35     -15.2875      2.00000
     36     -15.2833      2.00000
     37     -15.2592      2.00000
     38     -15.2576      2.00000
     39     -15.2281      2.00000
     40     -15.2236      2.00000
     41     -15.1898      2.00000
     42     -15.1879      2.00000
     43     -15.1251      2.00000
     44     -15.1231      2.00000
     45     -15.0971      2.00000
     46     -15.0944      2.00000
     47     -14.9727      2.00000
     48     -14.9706      2.00000
     49     -10.3952      2.00000
     50     -10.3920      2.00000
     51     -10.2225      2.00000
     52     -10.2222      2.00000
     53      -9.9118      2.00000
     54      -9.9065      2.00000
     55      -9.6984      2.00000
     56      -9.6979      2.00000
     57      -9.5517      2.00000
     58      -9.5415      2.00000
     59      -9.4153      2.00000
     60      -9.4128      2.00000
     61      -9.2502      2.00000
     62      -9.2471      2.00000
     63      -9.2322      2.00000
     64      -9.2282      2.00000
     65      -8.9335      2.00000
     66      -8.9276      2.00000
     67      -2.5090      2.00000
     68      -2.5018      2.00000
     69      -2.1150      2.00000
     70      -2.1121      2.00000
     71      -2.0032      2.00000
     72      -2.0001      2.00000
     73      -1.8437      2.00000
     74      -1.8429      2.00000
     75      -1.5814      2.00000
     76      -1.5787      2.00000
     77      -1.5150      2.00000
     78      -1.5069      2.00000
     79      -1.3239      2.00000
     80      -1.3199      2.00000
     81      -1.1700      2.00000
     82      -1.1650      2.00000
     83      -1.0880      2.00000
     84      -1.0844      2.00000
     85      -0.9336      2.00000
     86      -0.9287      2.00000
     87      -0.8525      2.00000
     88      -0.8511      2.00000
     89      -0.6727      2.00000
     90      -0.6712      2.00000
     91      -0.6260      2.00000
     92      -0.6220      2.00000
     93      -0.5131      2.00000
     94      -0.5082      2.00000
     95      -0.3769      2.00000
     96      -0.3740      2.00000
     97      -0.2891      2.00000
     98      -0.2844      2.00000
     99      -0.1673      2.00000
    100      -0.1641      2.00000
    101      -0.0834      2.00000
    102      -0.0801      2.00000
    103      -0.0236      2.00000
    104      -0.0219      2.00000
    105       0.0549      2.00000
    106       0.0570      2.00000
    107       0.1553      2.00000
    108       0.1581      2.00000
    109       0.2186      2.00000
    110       0.2240      2.00000
    111       0.3913      2.00000
    112       0.3937      2.00000
    113       0.5586      2.00000
    114       0.5646      2.00000
    115       0.7167      2.00000
    116       0.7221      2.00000
    117       0.8364      2.00000
    118       0.8390      2.00000
    119       1.1260      2.00000
    120       1.1286      2.00000
    121       2.4932      1.78602
    122       2.4955      1.77433
    123       2.5847      1.14487
    124       2.5852      1.14113
    125       2.6355      0.72070
    126       2.6359      0.71718
    127       2.6517      0.59279
    128       2.6526      0.58641
    129       2.6706      0.45497
    130       2.6716      0.44800
    131       2.6817      0.38080
    132       2.6824      0.37631
    133       2.6996      0.27288
    134       2.7006      0.26738
    135       2.7064      0.23582
    136       2.7069      0.23321
    137       2.7224      0.15774
    138       2.7229      0.15554
    139       2.7368      0.09882
    140       2.7375      0.09615
    141       2.7399      0.08735
    142       2.7409      0.08376
    143       2.7464      0.06514
    144       2.7469      0.06353
    145       2.7534      0.04334
    146       2.7537      0.04237
    147       2.7582      0.02972
    148       2.7584      0.02923
    149       2.7648      0.01275
    150       2.7652      0.01187
    151       2.7795     -0.01838
    152       2.7807     -0.02066

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6246      2.00000
      2     -32.6194      2.00000
      3     -32.6084      2.00000
      4     -32.5812      2.00000
      5     -32.5171      2.00000
      6     -32.5163      2.00000
      7     -32.3479      2.00000
      8     -32.3139      2.00000
      9     -32.2949      2.00000
     10     -32.2902      2.00000
     11     -32.2364      2.00000
     12     -32.1940      2.00000
     13     -16.0670      2.00000
     14     -15.9864      2.00000
     15     -15.9659      2.00000
     16     -15.9160      2.00000
     17     -15.7519      2.00000
     18     -15.7490      2.00000
     19     -15.7152      2.00000
     20     -15.7125      2.00000
     21     -15.6984      2.00000
     22     -15.6429      2.00000
     23     -15.6422      2.00000
     24     -15.5935      2.00000
     25     -15.5205      2.00000
     26     -15.5184      2.00000
     27     -15.4905      2.00000
     28     -15.4641      2.00000
     29     -15.4487      2.00000
     30     -15.4338      2.00000
     31     -15.4312      2.00000
     32     -15.4095      2.00000
     33     -15.3414      2.00000
     34     -15.2892      2.00000
     35     -15.2844      2.00000
     36     -15.2797      2.00000
     37     -15.2406      2.00000
     38     -15.2310      2.00000
     39     -15.2131      2.00000
     40     -15.2051      2.00000
     41     -15.1841      2.00000
     42     -15.1615      2.00000
     43     -15.1420      2.00000
     44     -15.1021      2.00000
     45     -15.0333      2.00000
     46     -15.0125      2.00000
     47     -15.0026      2.00000
     48     -14.8444      2.00000
     49     -10.5443      2.00000
     50     -10.4033      2.00000
     51     -10.2882      2.00000
     52     -10.2051      2.00000
     53      -9.9927      2.00000
     54      -9.8569      2.00000
     55      -9.7423      2.00000
     56      -9.6887      2.00000
     57      -9.6035      2.00000
     58      -9.5774      2.00000
     59      -9.4671      2.00000
     60      -9.3098      2.00000
     61      -9.2992      2.00000
     62      -9.2735      2.00000
     63      -9.1499      2.00000
     64      -9.0955      2.00000
     65      -8.8999      2.00000
     66      -8.8595      2.00000
     67      -2.4778      2.00000
     68      -2.4307      2.00000
     69      -2.2403      2.00000
     70      -2.1471      2.00000
     71      -2.0452      2.00000
     72      -1.9206      2.00000
     73      -1.7952      2.00000
     74      -1.7780      2.00000
     75      -1.6480      2.00000
     76      -1.5349      2.00000
     77      -1.4552      2.00000
     78      -1.3919      2.00000
     79      -1.3630      2.00000
     80      -1.3212      2.00000
     81      -1.1444      2.00000
     82      -1.0937      2.00000
     83      -1.0715      2.00000
     84      -1.0569      2.00000
     85      -1.0067      2.00000
     86      -0.9313      2.00000
     87      -0.8035      2.00000
     88      -0.7592      2.00000
     89      -0.7288      2.00000
     90      -0.6272      2.00000
     91      -0.6222      2.00000
     92      -0.5880      2.00000
     93      -0.5183      2.00000
     94      -0.5049      2.00000
     95      -0.3556      2.00000
     96      -0.3380      2.00000
     97      -0.3205      2.00000
     98      -0.2786      2.00000
     99      -0.2126      2.00000
    100      -0.1687      2.00000
    101      -0.1084      2.00000
    102      -0.0121      2.00000
    103       0.0253      2.00000
    104       0.0283      2.00000
    105       0.1030      2.00000
    106       0.1130      2.00000
    107       0.1906      2.00000
    108       0.1990      2.00000
    109       0.2080      2.00000
    110       0.2502      2.00000
    111       0.2765      2.00000
    112       0.2856      2.00000
    113       0.4229      2.00000
    114       0.4903      2.00000
    115       0.5428      2.00000
    116       0.6360      2.00000
    117       0.7688      2.00000
    118       0.7783      2.00000
    119       1.1890      2.00000
    120       1.2053      2.00000
    121       2.3099      2.05879
    122       2.5494      1.42780
    123       2.5509      1.41683
    124       2.6052      0.97241
    125       2.6133      0.90369
    126       2.6491      0.61306
    127       2.6564      0.55735
    128       2.6611      0.52304
    129       2.6638      0.50346
    130       2.6822      0.37767
    131       2.6844      0.36335
    132       2.6934      0.30872
    133       2.6966      0.28984
    134       2.7004      0.26837
    135       2.7113      0.21078
    136       2.7135      0.19966
    137       2.7180      0.17817
    138       2.7186      0.17509
    139       2.7289      0.12983
    140       2.7356      0.10333
    141       2.7379      0.09487
    142       2.7411      0.08327
    143       2.7490      0.05670
    144       2.7523      0.04661
    145       2.7576      0.03153
    146       2.7588      0.02804
    147       2.7673      0.00679
    148       2.7690      0.00287
    149       2.7755     -0.01081
    150       2.7791     -0.01774
    151       2.7809     -0.02104
    152       2.7882     -0.03286

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6230      2.00000
      2     -32.6196      2.00000
      3     -32.6053      2.00000
      4     -32.5857      2.00000
      5     -32.5171      2.00000
      6     -32.5162      2.00000
      7     -32.3431      2.00000
      8     -32.3188      2.00000
      9     -32.2950      2.00000
     10     -32.2903      2.00000
     11     -32.2305      2.00000
     12     -32.2001      2.00000
     13     -16.0543      2.00000
     14     -16.0010      2.00000
     15     -15.9519      2.00000
     16     -15.9270      2.00000
     17     -15.7414      2.00000
     18     -15.7376      2.00000
     19     -15.7088      2.00000
     20     -15.6827      2.00000
     21     -15.6565      2.00000
     22     -15.6428      2.00000
     23     -15.6128      2.00000
     24     -15.5844      2.00000
     25     -15.5582      2.00000
     26     -15.5145      2.00000
     27     -15.5004      2.00000
     28     -15.4443      2.00000
     29     -15.4440      2.00000
     30     -15.4307      2.00000
     31     -15.4242      2.00000
     32     -15.3909      2.00000
     33     -15.3299      2.00000
     34     -15.3247      2.00000
     35     -15.2819      2.00000
     36     -15.2743      2.00000
     37     -15.2487      2.00000
     38     -15.2400      2.00000
     39     -15.2173      2.00000
     40     -15.2144      2.00000
     41     -15.1977      2.00000
     42     -15.1745      2.00000
     43     -15.1253      2.00000
     44     -15.1123      2.00000
     45     -15.0716      2.00000
     46     -15.0434      2.00000
     47     -14.9962      2.00000
     48     -14.9023      2.00000
     49     -10.4833      2.00000
     50     -10.3828      2.00000
     51     -10.2620      2.00000
     52     -10.2062      2.00000
     53      -9.9679      2.00000
     54      -9.8843      2.00000
     55      -9.7098      2.00000
     56      -9.6873      2.00000
     57      -9.5962      2.00000
     58      -9.5587      2.00000
     59      -9.4140      2.00000
     60      -9.3538      2.00000
     61      -9.3194      2.00000
     62      -9.2791      2.00000
     63      -9.1727      2.00000
     64      -9.1267      2.00000
     65      -8.9220      2.00000
     66      -8.8955      2.00000
     67      -2.4903      2.00000
     68      -2.4815      2.00000
     69      -2.1636      2.00000
     70      -2.1402      2.00000
     71      -2.0575      2.00000
     72      -1.8805      2.00000
     73      -1.8411      2.00000
     74      -1.8132      2.00000
     75      -1.6831      2.00000
     76      -1.5484      2.00000
     77      -1.4813      2.00000
     78      -1.3847      2.00000
     79      -1.3119      2.00000
     80      -1.3086      2.00000
     81      -1.1998      2.00000
     82      -1.1899      2.00000
     83      -1.0476      2.00000
     84      -1.0123      2.00000
     85      -0.9983      2.00000
     86      -0.9539      2.00000
     87      -0.8097      2.00000
     88      -0.7739      2.00000
     89      -0.7274      2.00000
     90      -0.6846      2.00000
     91      -0.6241      2.00000
     92      -0.6131      2.00000
     93      -0.5184      2.00000
     94      -0.4947      2.00000
     95      -0.3605      2.00000
     96      -0.3194      2.00000
     97      -0.3043      2.00000
     98      -0.2792      2.00000
     99      -0.2081      2.00000
    100      -0.1868      2.00000
    101      -0.1729      2.00000
    102      -0.0719      2.00000
    103       0.0125      2.00000
    104       0.0507      2.00000
    105       0.0641      2.00000
    106       0.1228      2.00000
    107       0.1633      2.00000
    108       0.2231      2.00000
    109       0.2419      2.00000
    110       0.2642      2.00000
    111       0.2910      2.00000
    112       0.3432      2.00000
    113       0.4623      2.00000
    114       0.4705      2.00000
    115       0.6720      2.00000
    116       0.6763      2.00000
    117       0.7568      2.00000
    118       0.8497      2.00000
    119       1.1523      2.00000
    120       1.1941      2.00000
    121       2.4025      2.04962
    122       2.5352      1.53151
    123       2.5457      1.45588
    124       2.6107      0.92560
    125       2.6213      0.83701
    126       2.6383      0.69787
    127       2.6545      0.57148
    128       2.6614      0.52066
    129       2.6623      0.51422
    130       2.6858      0.35445
    131       2.6870      0.34742
    132       2.6924      0.31458
    133       2.6986      0.27830
    134       2.7069      0.23340
    135       2.7081      0.22689
    136       2.7150      0.19237
    137       2.7177      0.17952
    138       2.7249      0.14669
    139       2.7261      0.14151
    140       2.7341      0.10906
    141       2.7350      0.10573
    142       2.7427      0.07770
    143       2.7468      0.06392
    144       2.7503      0.05282
    145       2.7556      0.03704
    146       2.7571      0.03286
    147       2.7606      0.02325
    148       2.7629      0.01755
    149       2.7698      0.00107
    150       2.7742     -0.00820
    151       2.7770     -0.01370
    152       2.7849     -0.02770

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6213      2.00000
      2     -32.6199      2.00000
      3     -32.5962      2.00000
      4     -32.5961      2.00000
      5     -32.5170      2.00000
      6     -32.5162      2.00000
      7     -32.3333      2.00000
      8     -32.3287      2.00000
      9     -32.2951      2.00000
     10     -32.2903      2.00000
     11     -32.2186      2.00000
     12     -32.2121      2.00000
     13     -16.0288      2.00000
     14     -16.0269      2.00000
     15     -15.9388      2.00000
     16     -15.9368      2.00000
     17     -15.7266      2.00000
     18     -15.7252      2.00000
     19     -15.6856      2.00000
     20     -15.6839      2.00000
     21     -15.6198      2.00000
     22     -15.6191      2.00000
     23     -15.5928      2.00000
     24     -15.5919      2.00000
     25     -15.5506      2.00000
     26     -15.5474      2.00000
     27     -15.4491      2.00000
     28     -15.4482      2.00000
     29     -15.4349      2.00000
     30     -15.4343      2.00000
     31     -15.4028      2.00000
     32     -15.4013      2.00000
     33     -15.3242      2.00000
     34     -15.3199      2.00000
     35     -15.2839      2.00000
     36     -15.2820      2.00000
     37     -15.2594      2.00000
     38     -15.2576      2.00000
     39     -15.2319      2.00000
     40     -15.2282      2.00000
     41     -15.1938      2.00000
     42     -15.1919      2.00000
     43     -15.1192      2.00000
     44     -15.1181      2.00000
     45     -15.1015      2.00000
     46     -15.0986      2.00000
     47     -14.9737      2.00000
     48     -14.9716      2.00000
     49     -10.3938      2.00000
     50     -10.3906      2.00000
     51     -10.2230      2.00000
     52     -10.2226      2.00000
     53      -9.9156      2.00000
     54      -9.9105      2.00000
     55      -9.6992      2.00000
     56      -9.6990      2.00000
     57      -9.5459      2.00000
     58      -9.5359      2.00000
     59      -9.4033      2.00000
     60      -9.4008      2.00000
     61      -9.2975      2.00000
     62      -9.2932      2.00000
     63      -9.1955      2.00000
     64      -9.1930      2.00000
     65      -8.9365      2.00000
     66      -8.9305      2.00000
     67      -2.5092      2.00000
     68      -2.5021      2.00000
     69      -2.1345      2.00000
     70      -2.1308      2.00000
     71      -1.9862      2.00000
     72      -1.9831      2.00000
     73      -1.8355      2.00000
     74      -1.8344      2.00000
     75      -1.6144      2.00000
     76      -1.6076      2.00000
     77      -1.4487      2.00000
     78      -1.4410      2.00000
     79      -1.3524      2.00000
     80      -1.3479      2.00000
     81      -1.2010      2.00000
     82      -1.1991      2.00000
     83      -1.0015      2.00000
     84      -0.9963      2.00000
     85      -0.9531      2.00000
     86      -0.9473      2.00000
     87      -0.9004      2.00000
     88      -0.8945      2.00000
     89      -0.7692      2.00000
     90      -0.7668      2.00000
     91      -0.5606      2.00000
     92      -0.5567      2.00000
     93      -0.4504      2.00000
     94      -0.4433      2.00000
     95      -0.4300      2.00000
     96      -0.4221      2.00000
     97      -0.2367      2.00000
     98      -0.2328      2.00000
     99      -0.2110      2.00000
    100      -0.2096      2.00000
    101      -0.0977      2.00000
    102      -0.0946      2.00000
    103      -0.0079      2.00000
    104      -0.0045      2.00000
    105       0.0732      2.00000
    106       0.0767      2.00000
    107       0.1054      2.00000
    108       0.1102      2.00000
    109       0.3098      2.00000
    110       0.3107      2.00000
    111       0.3902      2.00000
    112       0.3939      2.00000
    113       0.4835      2.00000
    114       0.4870      2.00000
    115       0.7199      2.00000
    116       0.7284      2.00000
    117       0.8458      2.00000
    118       0.8491      2.00000
    119       1.1340      2.00000
    120       1.1368      2.00000
    121       2.4964      1.77008
    122       2.4988      1.75730
    123       2.5812      1.17423
    124       2.5819      1.16852
    125       2.6373      0.70612
    126       2.6382      0.69873
    127       2.6505      0.60214
    128       2.6519      0.59174
    129       2.6705      0.45561
    130       2.6706      0.45516
    131       2.6820      0.37898
    132       2.6831      0.37171
    133       2.7012      0.26392
    134       2.7023      0.25789
    135       2.7059      0.23842
    136       2.7066      0.23478
    137       2.7256      0.14384
    138       2.7263      0.14101
    139       2.7345      0.10754
    140       2.7352      0.10474
    141       2.7442      0.07248
    142       2.7451      0.06957
    143       2.7488      0.05749
    144       2.7489      0.05702
    145       2.7521      0.04739
    146       2.7521      0.04724
    147       2.7577      0.03106
    148       2.7579      0.03064
    149       2.7663      0.00911
    150       2.7667      0.00820
    151       2.7796     -0.01865
    152       2.7805     -0.02025


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.373 -18.247   0.062  -0.118   0.048  -0.039   0.071  -0.029
-18.247   9.381  -0.030   0.057  -0.023   0.023  -0.044   0.017
  0.062  -0.030  13.399  -0.000   0.002  -6.389   0.000  -0.001
 -0.118   0.057  -0.000  13.390  -0.000   0.000  -6.371  -0.002
  0.048  -0.023   0.002  -0.000  13.387  -0.001  -0.002  -6.375
 -0.039   0.023  -6.389   0.000  -0.001  14.263   0.001   0.003
  0.071  -0.044   0.000  -6.371  -0.002   0.001  14.246   0.002
 -0.029   0.017  -0.001  -0.002  -6.375   0.003   0.002  14.247
  0.003   0.000   0.017  -0.001   0.018  -0.008   0.000  -0.010
  0.001   0.000  -0.036   0.020  -0.001   0.016  -0.010   0.000
 -0.000   0.000  -0.011  -0.046  -0.010   0.006   0.019   0.004
 -0.000   0.000  -0.001   0.014  -0.037   0.000  -0.007   0.016
 -0.004   0.001  -0.020  -0.001   0.014   0.011   0.000  -0.006
 -0.005  -0.000  -0.033   0.002  -0.035   0.017  -0.001   0.020
 -0.001  -0.000   0.068  -0.038   0.002  -0.034   0.021  -0.001
  0.002  -0.001   0.021   0.086   0.018  -0.012  -0.042  -0.009
 -0.000  -0.000   0.002  -0.027   0.070  -0.001   0.015  -0.034
  0.009  -0.002   0.039   0.001  -0.026  -0.022  -0.000   0.013
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.009  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.000   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.033   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.001   0.001
 -0.033   0.574   0.014  -0.134   0.042  -0.003   0.024  -0.008  -0.018  -0.055  -0.080   0.033  -0.046  -0.004  -0.012  -0.012
  0.003   0.014   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.019  -0.078   0.012  -0.033   0.015  -0.001  -0.006   0.003
 -0.008  -0.134  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.014  -0.081   0.000   0.000  -0.004  -0.001  -0.006
  0.004   0.042  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.009  -0.031  -0.034  -0.074   0.035  -0.001  -0.003  -0.002
 -0.000  -0.003  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.020  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.000   0.012  -0.008   0.019   0.002  -0.000   0.002  -0.002   0.003
  0.002  -0.008   0.005  -0.002  -0.006  -0.001   0.000   0.006  -0.004   0.012   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.018   0.019  -0.031   0.009  -0.007   0.012  -0.004   0.357  -0.046   0.105   0.019   0.010   0.052  -0.008   0.018
  0.005  -0.055  -0.078   0.014  -0.031   0.020  -0.008   0.012  -0.046   0.343  -0.050   0.103   0.051  -0.009   0.050  -0.007
  0.013  -0.080   0.012  -0.081  -0.034  -0.005   0.019   0.011   0.105  -0.050   0.327   0.018   0.037   0.019  -0.007   0.045
 -0.004   0.033  -0.033   0.000  -0.074   0.012   0.002   0.018   0.019   0.103   0.018   0.299   0.062   0.001   0.017   0.003
  0.001  -0.046   0.015   0.000   0.035  -0.004  -0.000  -0.009   0.010   0.051   0.037   0.062   0.480   0.002   0.011   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.001  -0.012  -0.006  -0.001  -0.003   0.003  -0.002   0.002  -0.008   0.050  -0.007   0.017   0.011  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.007   0.045   0.003   0.005   0.003  -0.001   0.007
 -0.000   0.005  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.017   0.003   0.043   0.011  -0.000   0.003   0.001
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.011   0.005   0.011   0.067   0.000   0.002   0.001
 -0.013   0.067  -0.028   0.027  -0.075   0.017  -0.013   0.011  -0.113   0.048  -0.151  -0.113  -0.262  -0.017   0.005  -0.022
  0.032  -0.405  -0.005  -0.016  -0.006   0.021  -0.030   0.000  -0.310   0.143  -0.137   0.034   0.070  -0.049   0.026  -0.020
 -0.006   0.214  -0.157  -0.031   0.074   0.023   0.017  -0.038   0.043  -0.341   0.058  -0.212  -0.249   0.008  -0.059   0.010
  0.000   0.110   0.028  -0.159  -0.022  -0.012   0.020  -0.000   0.163  -0.043  -0.094  -0.053  -0.048   0.025  -0.010  -0.014
  0.022  -0.196   0.078   0.056  -0.134  -0.039  -0.008   0.016  -0.041  -0.225   0.028  -0.336  -0.257  -0.004  -0.036   0.004
  0.003   0.052   0.062  -0.001   0.077  -0.029   0.006  -0.026   0.066  -0.256  -0.004  -0.190  -0.232   0.010  -0.043   0.000
 -0.017  -0.020   0.128   0.037  -0.002  -0.029  -0.020   0.001  -0.185   0.196  -0.139   0.046   0.460  -0.032   0.034  -0.019
  0.013  -0.049   0.047  -0.030   0.087  -0.024   0.014  -0.015   0.168  -0.033   0.155   0.128   0.278   0.022  -0.004   0.024
 -0.036   0.439   0.008   0.007  -0.000  -0.022   0.034   0.002   0.335  -0.174   0.160  -0.042  -0.069   0.055  -0.031   0.023
  0.007  -0.230   0.186   0.041  -0.089  -0.032  -0.021   0.043  -0.011   0.412  -0.101   0.247   0.253  -0.006   0.068  -0.014
 -0.000  -0.096  -0.031   0.176   0.028   0.012  -0.023  -0.002  -0.194   0.054   0.130   0.050   0.042  -0.029   0.011   0.019
 -0.024   0.223  -0.091  -0.060   0.152   0.043   0.008  -0.021   0.064   0.247  -0.068   0.386   0.292   0.006   0.040  -0.007
 -0.003  -0.052  -0.071   0.006  -0.090   0.032  -0.008   0.030  -0.055   0.309  -0.013   0.227   0.236  -0.010   0.050  -0.001
  0.017   0.020  -0.145  -0.043  -0.001   0.034   0.022   0.001   0.236  -0.215   0.135  -0.034  -0.556   0.038  -0.037   0.021


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0448: real time      0.0448
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7586: real time      0.7664
    STRESS:  cpu time      1.0829: real time      1.1287
    FORCOR:  cpu time      0.0208: real time      0.0208
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4933.69086  4514.00553-14304.74522     1.16227     1.75339   258.61822
  Hartree  9806.51709  9283.78893 -7150.12810     0.82650     0.94995   112.13181
  E(xc)   -1031.47163 -1030.93652 -1035.30578    -0.00106     0.00089     0.87996
  Local  -19694.75487-18749.19919 16519.31524    -1.96531    -2.66780  -370.18833
  n-local  2083.76814  2083.19042  2097.12323     0.00521    -0.01099    -4.53784
  augment  -543.73695  -543.04629  -539.14555     0.00770     0.02035    -0.17048
  Kinetic  3924.39983  3916.73452  3898.04550    -0.01413     0.14104     4.89511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.87688   -11.75197    -1.13004     0.02118     0.18683     1.62845
  in kB     -10.05919   -15.00787    -1.44312     0.02705     0.23859     2.07961
  external pressure =       -8.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.609E+02 -.127E+03 0.618E+03   0.586E+02 0.124E+03 -.612E+03   0.209E+01 0.336E+01 -.536E+01   -.431E-02 0.380E-02 -.391E-01
   -.933E+02 -.239E+03 -.598E+03   0.903E+02 0.237E+03 0.593E+03   0.303E+01 0.203E+01 0.545E+01   -.786E-02 -.788E-04 -.604E-02
   0.897E+02 -.159E+03 -.124E+02   -.876E+02 0.160E+03 0.856E+01   -.205E+01 -.608E+00 0.387E+01   0.556E-02 -.244E-01 -.407E-01
   -.599E+02 0.127E+03 0.619E+03   0.576E+02 -.124E+03 -.613E+03   0.208E+01 -.335E+01 -.537E+01   0.451E-02 0.286E-01 0.111E-01
   -.931E+02 0.240E+03 -.600E+03   0.901E+02 -.237E+03 0.594E+03   0.309E+01 -.211E+01 0.543E+01   0.622E-02 0.234E-02 -.331E-01
   0.885E+02 0.158E+03 -.943E+01   -.865E+02 -.159E+03 0.567E+01   -.204E+01 0.629E+00 0.383E+01   -.321E-02 -.520E-02 -.270E-01
   0.189E+02 -.259E+02 0.679E+03   -.179E+02 0.252E+02 -.673E+03   -.105E+01 0.273E+00 -.562E+01   -.600E-02 -.585E-01 -.505E-02
   0.326E+00 0.534E+02 -.549E+03   -.987E+00 -.510E+02 0.545E+03   0.747E+00 -.234E+01 0.431E+01   -.110E-01 -.727E-01 -.261E-01
   0.228E+02 0.157E+02 -.846E+02   -.226E+02 -.152E+02 0.814E+02   -.158E+00 -.612E+00 0.317E+01   -.768E-02 0.550E-01 -.268E-01
   0.202E+02 0.242E+02 0.679E+03   -.192E+02 -.233E+02 -.673E+03   -.110E+01 -.298E+00 -.564E+01   0.338E-02 -.500E-01 -.515E-02
   0.941E+00 -.558E+02 -.550E+03   -.155E+01 0.534E+02 0.545E+03   0.664E+00 0.243E+01 0.451E+01   0.220E-02 -.510E-01 -.286E-01
   0.219E+02 -.104E+02 -.866E+02   -.218E+02 0.979E+01 0.835E+02   -.139E+00 0.493E+00 0.303E+01   0.362E-02 0.703E-01 -.241E-01
   0.117E+02 -.502E+02 0.357E+03   -.106E+02 0.509E+02 -.356E+03   -.790E+00 -.118E+01 -.109E+01   -.953E-02 0.227E-01 -.512E-02
   0.131E+02 -.838E+02 -.341E+03   -.137E+02 0.830E+02 0.340E+03   0.672E+00 0.720E+00 0.316E+00   -.204E-01 0.599E-01 -.110E-01
   0.862E+01 -.383E+01 0.234E+02   -.879E+01 0.375E+01 -.231E+02   0.124E+00 0.634E-01 -.309E+00   0.116E-01 -.215E-01 -.254E-01
   0.138E+02 0.515E+02 0.357E+03   -.127E+02 -.523E+02 -.356E+03   -.897E+00 0.121E+01 -.109E+01   0.109E-01 0.297E-01 0.772E-03
   0.121E+02 0.862E+02 -.340E+03   -.128E+02 -.855E+02 0.340E+03   0.717E+00 -.774E+00 0.383E+00   0.822E-02 0.232E-01 -.103E-01
   0.809E+01 0.201E+01 0.237E+02   -.823E+01 -.188E+01 -.234E+02   0.143E+00 -.245E-01 -.339E+00   -.139E-01 -.371E-01 -.281E-01
   0.506E+02 0.550E+02 0.347E+03   -.515E+02 -.546E+02 -.347E+03   0.149E+01 0.813E-02 -.300E-01   0.364E-02 0.286E-01 0.116E-01
   0.110E+03 0.127E+03 -.369E+03   -.110E+03 -.127E+03 0.369E+03   -.402E+00 -.411E-01 -.178E+00   -.113E-01 -.169E-01 -.167E-01
   -.231E+02 0.597E+02 0.378E+02   0.236E+02 -.602E+02 -.381E+02   -.554E+00 0.506E+00 0.295E+00   -.384E-02 -.222E-01 -.309E-01
   0.512E+02 -.545E+02 0.347E+03   -.522E+02 0.540E+02 -.346E+03   0.148E+01 -.331E-01 -.123E-01   -.476E-02 0.647E-02 -.394E-02
   0.111E+03 -.128E+03 -.369E+03   -.111E+03 0.128E+03 0.369E+03   -.503E+00 0.147E+00 -.191E+00   -.294E-01 -.297E-01 0.465E-02
   -.231E+02 -.595E+02 0.373E+02   0.236E+02 0.600E+02 -.376E+02   -.486E+00 -.534E+00 0.348E+00   -.183E-01 -.435E-01 -.440E-01
   -.524E+02 -.722E+02 -.761E+02   0.522E+02 0.713E+02 0.762E+02   0.163E+00 0.782E+00 -.905E-01   0.323E-01 0.229E-01 -.341E-01
   -.202E+02 -.555E+02 0.313E+03   0.211E+02 0.564E+02 -.312E+03   -.153E+01 -.143E+01 -.149E+01   0.616E-02 -.222E-01 -.812E-02
   -.810E+02 -.818E+02 -.349E+03   0.804E+02 0.816E+02 0.349E+03   0.710E+00 0.260E+00 0.179E+00   0.644E-02 -.406E-01 0.119E-01
   -.519E+02 0.709E+02 -.757E+02   0.517E+02 -.701E+02 0.758E+02   0.181E+00 -.731E+00 -.505E-01   -.797E-03 0.263E-01 -.194E-01
   -.201E+02 0.550E+02 0.313E+03   0.210E+02 -.558E+02 -.313E+03   -.155E+01 0.142E+01 -.152E+01   0.177E-02 -.180E-01 0.113E-01
   -.796E+02 0.818E+02 -.349E+03   0.790E+02 -.815E+02 0.349E+03   0.606E+00 -.262E+00 0.191E+00   0.174E-01 -.170E-01 -.519E-02
 -----------------------------------------------------------------------------------------------
   -.472E+01 0.139E+00 -.647E+01   0.568E-13 -.142E-13 -.171E-12   0.475E+01 0.185E-01 0.691E+01   -.286E-01 -.151E+00 -.453E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.210315      0.719265      0.478831
      1.74134      4.17436      4.41333         0.013014      0.036149      0.047952
      5.58791      3.19090      2.27451        -0.015348      0.009594      0.035034
      5.59290     10.85131      0.43811        -0.226161     -0.709002      0.486442
      5.45256     11.14771      4.42000         0.027321     -0.020118      0.010771
      1.86602     12.13826      2.27229         0.010068     -0.017245      0.041398
      0.94817      0.63679      0.43811        -0.045832     -0.547999      0.537264
      0.57074      0.61902      4.30349         0.074916      0.015319     -0.046827
      6.36921      7.16065      2.26418        -0.011717     -0.037135      0.030916
      4.66562     14.69641      0.43811        -0.055076      0.523820      0.546320
      4.29080     14.69252      4.29430         0.056343     -0.002552     -0.013362
      2.64534      8.18015      2.27422        -0.012101     -0.009937     -0.029218
      1.06958      7.21918      0.43811         0.255940     -0.407429     -0.250583
      0.88177      6.72427      4.12378         0.028331     -0.029800      0.037367
      6.15404      0.42644      2.32684        -0.033097     -0.038374      0.015587
      4.78703      8.11402      0.43811         0.212454      0.417248     -0.258779
      4.59988      8.60383      4.11392         0.040798      0.005645      0.084015
      2.43083     14.89789      2.32854        -0.007515      0.063573     -0.010955
      2.71433     10.43072      0.43811         0.518233      0.472884      0.133834
      2.99068     12.33427      4.96002         0.051576      0.030611     -0.004514
      4.71789     12.62570      2.25875        -0.044162     -0.005209     -0.025860
      6.43178      4.90248      0.43811         0.516115     -0.483028      0.141032
      6.72448      2.97117      4.96753         0.002538      0.010227     -0.005957
      0.99111      2.70602      2.25237         0.000036     -0.005116      0.001328
      3.63075      5.26977      2.55068        -0.018301     -0.007765      0.003193
      3.75909      2.19525      0.43811        -0.629135     -0.594688     -0.948057
      2.91084      1.68268      5.26731         0.092634      0.026344     -0.045947
      7.34500     10.05377      2.54641        -0.000776      0.022778      0.013874
      0.04164     13.13795      0.43811        -0.636655      0.585103     -0.965265
     -0.79770     13.63157      5.26743         0.045875     -0.023163     -0.039832
 -----------------------------------------------------------------------------------
    total drift:                                0.000704      0.006910     -0.006946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.21662378 eV

  energy  without entropy=     -190.73187503  energy(sigma->0) =     -191.05504086
 
 d Force = 0.1128255E-01[ 0.785E-02, 0.147E-01]  d Energy = 0.1125052E-01 0.320E-04
 d Force =-0.4071411E+02[-0.408E+02,-0.406E+02]  d Ewald  =-0.4071412E+02 0.839E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0253: real time      0.0253


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.87688      0.02118      1.62845
      0.02118    -11.75197      0.18683
      1.62845      0.18683     -1.13004
  FORCES: max atom, RMS     0.106706    0.046805
  FORCE total and by dimension    0.256360    0.092634
  Stress total and by dimension   14.380729   11.751966
 Conjugate gradient step on ions:
 trial-energy change:   -0.011251  1 .order   -0.011283   -0.014710   -0.007855
  (g-gl).g = 0.565E-02      g.g   = 0.555E-02  gl.gl    = 0.641E-02
 g(Force)  = 0.555E-02   g(Stress)= 0.000E+00 ortho     = 0.314E-03
 gamma     =   0.88221
 trial     =   2.52454
 opt step  =   5.41688  (harmonic =   5.41688) maximal distance =0.04640498
 next E    =  -191.221155   (d E  =  -0.01578)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0056: real time      0.0074
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1961: real time      0.1961
     LOOP+:  cpu time     69.0790: real time     69.2567


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0214: real time      0.0214
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.9117: real time      1.9251
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0007: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9835: real time      1.9969

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1051121E+00  (-0.1340047E+01)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.5280840 magnetization 

 Broyden mixing:
  rms(total) = 0.18094E+00    rms(broyden)= 0.18090E+00
  rms(prec ) = 0.18623E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.26975678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34389265
  PAW double counting   =     19668.08633958   -19336.54224680
  entropy T*S    EENTRO =        -0.46578666
  eigenvalues    EBANDS =     -2268.29123861
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.11151199 eV

  energy without entropy =     -190.64572533  energy(sigma->0) =     -190.95624977


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0215
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7593: real time      2.7599
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8296: real time      2.8310

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.2880845E+00  (-0.1952690E+00)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.1958086 magnetization 

 Broyden mixing:
  rms(total) = 0.11093E+01    rms(broyden)= 0.11092E+01
  rms(prec ) = 0.15179E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0580
  0.0580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11985.07035780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33067149
  PAW double counting   =     19684.95601566   -19353.34797600
  entropy T*S    EENTRO =        -0.47147918
  eigenvalues    EBANDS =     -2269.82375528
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.39959647 eV

  energy without entropy =     -190.92811730  energy(sigma->0) =     -191.24243675


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1602: real time      3.1603
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2316: real time      3.2317

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.6944335E-01  (-0.2124378E+00)
 number of electron     252.0000014 magnetization 
 augmentation part      -28.4405025 magnetization 

 Broyden mixing:
  rms(total) = 0.78423E+00    rms(broyden)= 0.78393E+00
  rms(prec ) = 0.10914E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0980
  0.1688  0.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11985.46739278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33583278
  PAW double counting   =     19685.23306554   -19353.64926850
  entropy T*S    EENTRO =        -0.39629967
  eigenvalues    EBANDS =     -2269.41337513
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.33015312 eV

  energy without entropy =     -190.93385346  energy(sigma->0) =     -191.19805323


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.2023: real time      3.2028
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2745: real time      3.2750

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.1095501E+00  (-0.2451794E+00)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.3844089 magnetization 

 Broyden mixing:
  rms(total) = 0.11552E+01    rms(broyden)= 0.11550E+01
  rms(prec ) = 0.15704E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1562
  0.4110  0.0287  0.0287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.04725587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33812451
  PAW double counting   =     19685.45304242   -19353.88979507
  entropy T*S    EENTRO =        -0.38428292
  eigenvalues    EBANDS =     -2268.93682092
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.43970322 eV

  energy without entropy =     -191.05542030  energy(sigma->0) =     -191.31160892


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9578: real time      2.9579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0275: real time      3.0277

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.2137493E+00  (-0.3460443E+00)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.2470676 magnetization 

 Broyden mixing:
  rms(total) = 0.19947E+01    rms(broyden)= 0.19946E+01
  rms(prec ) = 0.26724E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1836
  0.6496  0.0316  0.0316  0.0216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.77121318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34614935
  PAW double counting   =     19686.00826303   -19354.49293909
  entropy T*S    EENTRO =        -0.30816080
  eigenvalues    EBANDS =     -2268.46283642
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.65345248 eV

  energy without entropy =     -191.34529168  energy(sigma->0) =     -191.55073222


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9080: real time      2.9085
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9776: real time      2.9780

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.7986255E-02  (-0.4205049E+00)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.5217353 magnetization 

 Broyden mixing:
  rms(total) = 0.16454E+01    rms(broyden)= 0.16452E+01
  rms(prec ) = 0.22594E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1741
  0.7556  0.0357  0.0357  0.0226  0.0207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11987.50785651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36035350
  PAW double counting   =     19686.95743471   -19355.53401327
  entropy T*S    EENTRO =        -0.22871926
  eigenvalues    EBANDS =     -2267.71995003
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.64546623 eV

  energy without entropy =     -191.41674697  energy(sigma->0) =     -191.56922647


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8601: real time      2.8602
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9309: real time      2.9310

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.3516339E+00  (-0.1965005E+00)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4803673 magnetization 

 Broyden mixing:
  rms(total) = 0.66893E+00    rms(broyden)= 0.66866E+00
  rms(prec ) = 0.92376E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1549
  0.7764  0.0400  0.0335  0.0335  0.0260  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11988.26515186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36445174
  PAW double counting   =     19687.46541937   -19356.07613017
  entropy T*S    EENTRO =        -0.44667338
  eigenvalues    EBANDS =     -2266.36303266
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.29383234 eV

  energy without entropy =     -190.84715896  energy(sigma->0) =     -191.14494121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7531: real time      2.7843
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8247: real time      2.8559

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.5495583E-01  (-0.6589164E-01)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.6677978 magnetization 

 Broyden mixing:
  rms(total) = 0.34791E+00    rms(broyden)= 0.34774E+00
  rms(prec ) = 0.48399E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1442
  0.7818  0.0670  0.0508  0.0340  0.0340  0.0231  0.0190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11988.15936827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36492278
  PAW double counting   =     19687.55407872   -19356.17131177
  entropy T*S    EENTRO =        -0.41412145
  eigenvalues    EBANDS =     -2266.44036115
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23887651 eV

  energy without entropy =     -190.82475505  energy(sigma->0) =     -191.10083602


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0197
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9064: real time      2.9066
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9772: real time      2.9774

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1840848E-02  (-0.3829102E-01)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.6634460 magnetization 

 Broyden mixing:
  rms(total) = 0.31983E+00    rms(broyden)= 0.31971E+00
  rms(prec ) = 0.42439E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1440
  0.7637  0.1850  0.0592  0.0344  0.0344  0.0324  0.0240  0.0189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11987.89450526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36133977
  PAW double counting   =     19687.29444536   -19355.89127136
  entropy T*S    EENTRO =        -0.42584930
  eigenvalues    EBANDS =     -2266.71216120
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24071735 eV

  energy without entropy =     -190.81486805  energy(sigma->0) =     -191.09876759


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8258: real time      2.8262
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8970: real time      2.8974

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.5206437E-03  (-0.2477620E-01)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.5845930 magnetization 

 Broyden mixing:
  rms(total) = 0.27817E+00    rms(broyden)= 0.27808E+00
  rms(prec ) = 0.36516E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1471
  0.7255  0.3265  0.0737  0.0546  0.0342  0.0342  0.0328  0.0238  0.0189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11987.51444252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35184660
  PAW double counting   =     19686.43369765   -19354.97014354
  entropy T*S    EENTRO =        -0.45109121
  eigenvalues    EBANDS =     -2267.11838961
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24123800 eV

  energy without entropy =     -190.79014679  energy(sigma->0) =     -191.09087426


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8894: real time      2.8895
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9591: real time      2.9595

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.1767565E-01  (-0.1552249E-01)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.5255684 magnetization 

 Broyden mixing:
  rms(total) = 0.12810E+00    rms(broyden)= 0.12798E+00
  rms(prec ) = 0.16388E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1381
  0.7075  0.3084  0.1114  0.0590  0.0522  0.0342  0.0342  0.0314  0.0238  0.0189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.79225214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34380787
  PAW double counting   =     19685.60115914   -19354.08249819
  entropy T*S    EENTRO =        -0.46668719
  eigenvalues    EBANDS =     -2267.85437648
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22356235 eV

  energy without entropy =     -190.75687516  energy(sigma->0) =     -191.06799995


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9327: real time      2.9331
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0028: real time      3.0036

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.2494654E-02  (-0.6972425E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.5066344 magnetization 

 Broyden mixing:
  rms(total) = 0.15117E+00    rms(broyden)= 0.15113E+00
  rms(prec ) = 0.19936E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1868
  0.5939  0.5939  0.5531  0.0642  0.0567  0.0498  0.0342  0.0342  0.0319  0.0189
  0.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.84921142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34198609
  PAW double counting   =     19685.44262735   -19353.91404673
  entropy T*S    EENTRO =        -0.47865643
  eigenvalues    EBANDS =     -2267.79604048
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22605700 eV

  energy without entropy =     -190.74740057  energy(sigma->0) =     -191.06650486


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0214
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.8274: real time      2.8276
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8976: real time      2.8989

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.6722807E-02  (-0.9032089E-02)
 number of electron     252.0000013 magnetization 
 augmentation part      -28.5149653 magnetization 

 Broyden mixing:
  rms(total) = 0.23847E+00    rms(broyden)= 0.23842E+00
  rms(prec ) = 0.31604E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2068
  0.8139  0.8139  0.4883  0.0641  0.0641  0.0537  0.0342  0.0342  0.0189  0.0238
  0.0318  0.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.77179190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34037075
  PAW double counting   =     19685.27485523   -19353.73596182
  entropy T*S    EENTRO =        -0.46196980
  eigenvalues    EBANDS =     -2267.90556690
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23277981 eV

  energy without entropy =     -190.77081001  energy(sigma->0) =     -191.07878987


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9966: real time      2.9972
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0668: real time      3.0676

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1122752E-01  (-0.7040242E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.5194551 magnetization 

 Broyden mixing:
  rms(total) = 0.76211E-01    rms(broyden)= 0.76110E-01
  rms(prec ) = 0.98246E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2446
  0.9841  0.9841  0.4750  0.3723  0.0697  0.0556  0.0556  0.0342  0.0342  0.0189
  0.0238  0.0318  0.0404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.86846741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33909189
  PAW double counting   =     19685.14671704   -19353.60016428
  entropy T*S    EENTRO =        -0.47329077
  eigenvalues    EBANDS =     -2267.79272339
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22155229 eV

  energy without entropy =     -190.74826152  energy(sigma->0) =     -191.06378870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7217: real time      2.7416
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0441: real time      0.0444
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7918: real time      2.8123

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.2088557E-02  (-0.3104592E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.5090581 magnetization 

 Broyden mixing:
  rms(total) = 0.11544E+00    rms(broyden)= 0.11542E+00
  rms(prec ) = 0.14870E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2691
  1.1839  1.1839  0.4855  0.4855  0.0715  0.0582  0.0582  0.0572  0.0342  0.0342
  0.0189  0.0238  0.0318  0.0405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.77508901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33593023
  PAW double counting   =     19684.83441638   -19353.26841308
  entropy T*S    EENTRO =        -0.47284296
  eigenvalues    EBANDS =     -2267.90492703
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22364084 eV

  energy without entropy =     -190.75079788  energy(sigma->0) =     -191.06602652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0210
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0029: real time      3.0475
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0452
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0746: real time      3.1200

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.2229678E-02  (-0.2465550E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4897364 magnetization 

 Broyden mixing:
  rms(total) = 0.63430E-01    rms(broyden)= 0.63397E-01
  rms(prec ) = 0.82348E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3113
  1.4134  1.4134  0.5174  0.5174  0.3858  0.0680  0.0342  0.0342  0.0604  0.0550
  0.0550  0.0189  0.0238  0.0318  0.0403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.65949149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33279370
  PAW double counting   =     19684.48689271   -19352.90171795
  entropy T*S    EENTRO =        -0.48085675
  eigenvalues    EBANDS =     -2268.02631600
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22141116 eV

  energy without entropy =     -190.74055441  energy(sigma->0) =     -191.06112558


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9187: real time      2.9378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9886: real time      3.0082

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.2566053E-02  (-0.2740216E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4918962 magnetization 

 Broyden mixing:
  rms(total) = 0.12544E+00    rms(broyden)= 0.12542E+00
  rms(prec ) = 0.16326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3250
  1.5774  1.5774  0.5812  0.5812  0.4106  0.0342  0.0342  0.0189  0.0238  0.0680
  0.0318  0.0617  0.0544  0.0544  0.0404  0.0505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.67531214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33162948
  PAW double counting   =     19684.11177128   -19352.51303202
  entropy T*S    EENTRO =        -0.47634776
  eigenvalues    EBANDS =     -2268.02997068
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22397722 eV

  energy without entropy =     -190.74762946  energy(sigma->0) =     -191.06519463


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0197
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8676: real time      2.8738
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9381: real time      2.9446

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.3053907E-02  (-0.1945582E-02)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4875292 magnetization 

 Broyden mixing:
  rms(total) = 0.45880E-01    rms(broyden)= 0.45845E-01
  rms(prec ) = 0.58936E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3859
  1.8965  1.8965  0.6711  0.6711  0.4750  0.4750  0.0342  0.0342  0.0189  0.0238
  0.0681  0.0318  0.0623  0.0551  0.0551  0.0403  0.0513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.65244878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33070380
  PAW double counting   =     19683.74874148   -19352.13887677
  entropy T*S    EENTRO =        -0.47963443
  eigenvalues    EBANDS =     -2268.05669324
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22092331 eV

  energy without entropy =     -190.74128888  energy(sigma->0) =     -191.06104517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0210
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6192: real time      2.6194
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6901: real time      2.6906

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.2187821E-03  (-0.6344042E-03)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4916905 magnetization 

 Broyden mixing:
  rms(total) = 0.44033E-01    rms(broyden)= 0.44027E-01
  rms(prec ) = 0.57502E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4368
  2.4848  1.8477  0.7615  0.7615  0.5570  0.5570  0.4179  0.0342  0.0342  0.0189
  0.0238  0.0681  0.0318  0.0624  0.0551  0.0551  0.0403  0.0514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.67751749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33083938
  PAW double counting   =     19682.99271583   -19351.36652472
  entropy T*S    EENTRO =        -0.47867685
  eigenvalues    EBANDS =     -2268.04926287
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22114209 eV

  energy without entropy =     -190.74246524  energy(sigma->0) =     -191.06158314


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0199
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.6839: real time      2.7034
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7535: real time      2.7733

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.3855028E-05  (-0.2095599E-03)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4918370 magnetization 

 Broyden mixing:
  rms(total) = 0.40901E-01    rms(broyden)= 0.40899E-01
  rms(prec ) = 0.52966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5163
  3.7300  1.4645  0.9489  0.9489  0.6507  0.6507  0.4700  0.4700  0.0342  0.0342
  0.0189  0.0238  0.0681  0.0318  0.0624  0.0551  0.0551  0.0403  0.0514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.70505341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33166798
  PAW double counting   =     19682.39812920   -19350.76318685
  entropy T*S    EENTRO =        -0.48016006
  eigenvalues    EBANDS =     -2268.02981973
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22113824 eV

  energy without entropy =     -190.74097818  energy(sigma->0) =     -191.06108488


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4891: real time      2.5415
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.5599: real time      2.6125

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.1400974E-03  (-0.1290890E-03)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.4990782 magnetization 

 Broyden mixing:
  rms(total) = 0.29630E-01    rms(broyden)= 0.29627E-01
  rms(prec ) = 0.39295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5605
  4.2160  1.3088  1.1535  1.1535  0.7146  0.7146  0.5185  0.5185  0.4361  0.0342
  0.0342  0.0189  0.0238  0.0681  0.0318  0.0624  0.0551  0.0551  0.0403  0.0514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.79619386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33404495
  PAW double counting   =     19681.76004751   -19350.12259762
  entropy T*S    EENTRO =        -0.47941982
  eigenvalues    EBANDS =     -2267.94416393
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22099814 eV

  energy without entropy =     -190.74157832  energy(sigma->0) =     -191.06119153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8163: real time      1.8165
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8886: real time      1.8891

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.6638904E-04  (-0.6767954E-04)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.5019633 magnetization 

 Broyden mixing:
  rms(total) = 0.19117E-01    rms(broyden)= 0.19112E-01
  rms(prec ) = 0.25795E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5984
  4.3838  1.3617  1.3617  1.2708  0.8128  0.8128  0.5895  0.5895  0.4539  0.4539
  0.0342  0.0342  0.0189  0.0238  0.0681  0.0318  0.0624  0.0551  0.0551  0.0403
  0.0514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.83096526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33528482
  PAW double counting   =     19681.52472003   -19349.88843508
  entropy T*S    EENTRO =        -0.47868174
  eigenvalues    EBANDS =     -2267.91013915
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22093175 eV

  energy without entropy =     -190.74225001  energy(sigma->0) =     -191.06137117


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6279: real time      1.6285
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6980: real time      1.6989

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2774968E-04  (-0.3647313E-04)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.5042831 magnetization 

 Broyden mixing:
  rms(total) = 0.12619E-01    rms(broyden)= 0.12615E-01
  rms(prec ) = 0.17093E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6229
  4.5016  1.5318  1.5318  1.1952  0.8956  0.8956  0.6368  0.6368  0.4864  0.4864
  0.4302  0.0342  0.0342  0.0189  0.0238  0.0681  0.0318  0.0624  0.0551  0.0551
  0.0403  0.0514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.85083404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33574850
  PAW double counting   =     19681.44666000   -19349.81050644
  entropy T*S    EENTRO =        -0.47770690
  eigenvalues    EBANDS =     -2267.89154975
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22090400 eV

  energy without entropy =     -190.74319711  energy(sigma->0) =     -191.06166837


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6599: real time      1.6601
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7312: real time      1.7319

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1289981E-04  (-0.1799000E-04)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.5052893 magnetization 

 Broyden mixing:
  rms(total) = 0.74356E-02    rms(broyden)= 0.74330E-02
  rms(prec ) = 0.98951E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  4.6740  1.7788  1.7788  1.0799  0.9794  0.9794  0.6866  0.6866  0.5358  0.5358
  0.4463  0.3952  0.0342  0.0342  0.0189  0.0238  0.0318  0.0681  0.0624  0.0551
  0.0551  0.0403  0.0514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.86631143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33593480
  PAW double counting   =     19681.41549428   -19349.77985584
  entropy T*S    EENTRO =        -0.47737785
  eigenvalues    EBANDS =     -2267.87605969
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22089110 eV

  energy without entropy =     -190.74351325  energy(sigma->0) =     -191.06176515


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0204
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6254: real time      1.6255
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6508: real time      1.6512

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1069668E-05  (-0.9403598E-05)
 number of electron     252.0000012 magnetization 
 augmentation part      -28.5052893 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4810.14560658
  -Hartree energ DENC   =    -11986.86989762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33580006
  PAW double counting   =     19681.44681302   -19349.81047974
  entropy T*S    EENTRO =        -0.47707924
  eigenvalues    EBANDS =     -2267.87333116
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22089003 eV

  energy without entropy =     -190.74381079  energy(sigma->0) =     -191.06186362


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8640       2 -81.8604       3 -81.8163       4 -81.8638       5 -81.8588
       6 -81.8122       7 -81.7630       8 -81.7660       9 -81.8387      10 -81.7628
      11 -81.7674      12 -81.8406      13 -88.5467      14 -88.5761      15 -89.6429
      16 -88.5654      17 -88.6052      18 -89.6535      19 -88.5397      20 -88.6458
      21 -89.5539      22 -88.5386      23 -88.6477      24 -89.5498      25 -89.1484
      26 -88.9507      27 -88.7459      28 -89.1412      29 -88.9529      30 -88.7452
 
 
 
 E-fermi :   2.5987     XC(G=0):  -6.7784     alpha+bet : -7.7536

 Fermi energy:         2.5987391175

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6261      2.00000
      2     -32.6219      2.00000
      3     -32.6092      2.00000
      4     -32.5808      2.00000
      5     -32.5140      2.00000
      6     -32.5134      2.00000
      7     -32.3407      2.00000
      8     -32.3085      2.00000
      9     -32.3010      2.00000
     10     -32.2946      2.00000
     11     -32.2351      2.00000
     12     -32.1930      2.00000
     13     -16.0736      2.00000
     14     -15.9943      2.00000
     15     -15.9705      2.00000
     16     -15.9202      2.00000
     17     -15.7766      2.00000
     18     -15.7292      2.00000
     19     -15.7272      2.00000
     20     -15.7112      2.00000
     21     -15.6624      2.00000
     22     -15.6585      2.00000
     23     -15.6305      2.00000
     24     -15.5860      2.00000
     25     -15.5590      2.00000
     26     -15.5318      2.00000
     27     -15.5057      2.00000
     28     -15.4533      2.00000
     29     -15.4333      2.00000
     30     -15.4292      2.00000
     31     -15.4073      2.00000
     32     -15.4037      2.00000
     33     -15.3183      2.00000
     34     -15.3148      2.00000
     35     -15.3024      2.00000
     36     -15.2767      2.00000
     37     -15.2438      2.00000
     38     -15.2318      2.00000
     39     -15.2165      2.00000
     40     -15.2073      2.00000
     41     -15.1826      2.00000
     42     -15.1597      2.00000
     43     -15.1555      2.00000
     44     -15.0963      2.00000
     45     -15.0444      2.00000
     46     -14.9961      2.00000
     47     -14.9930      2.00000
     48     -14.8458      2.00000
     49     -10.5772      2.00000
     50     -10.3758      2.00000
     51     -10.2835      2.00000
     52     -10.2117      2.00000
     53      -9.9930      2.00000
     54      -9.8674      2.00000
     55      -9.6942      2.00000
     56      -9.6817      2.00000
     57      -9.6734      2.00000
     58      -9.5463      2.00000
     59      -9.5095      2.00000
     60      -9.2944      2.00000
     61      -9.2838      2.00000
     62      -9.2708      2.00000
     63      -9.1372      2.00000
     64      -9.1165      2.00000
     65      -8.9123      2.00000
     66      -8.8539      2.00000
     67      -2.4734      2.00000
     68      -2.4509      2.00000
     69      -2.2565      2.00000
     70      -2.1585      2.00000
     71      -2.0763      2.00000
     72      -1.9194      2.00000
     73      -1.7962      2.00000
     74      -1.7026      2.00000
     75      -1.6935      2.00000
     76      -1.6515      2.00000
     77      -1.4895      2.00000
     78      -1.4460      2.00000
     79      -1.3223      2.00000
     80      -1.1554      2.00000
     81      -1.1501      2.00000
     82      -1.1178      2.00000
     83      -1.0909      2.00000
     84      -0.9925      2.00000
     85      -0.9632      2.00000
     86      -0.9477      2.00000
     87      -0.8291      2.00000
     88      -0.7417      2.00000
     89      -0.7248      2.00000
     90      -0.6922      2.00000
     91      -0.6252      2.00000
     92      -0.5850      2.00000
     93      -0.5365      2.00000
     94      -0.4593      2.00000
     95      -0.4355      2.00000
     96      -0.3910      2.00000
     97      -0.3429      2.00000
     98      -0.2538      2.00000
     99      -0.2149      2.00000
    100      -0.1756      2.00000
    101      -0.1361      2.00000
    102      -0.0990      2.00000
    103       0.0706      2.00000
    104       0.0908      2.00000
    105       0.1087      2.00000
    106       0.1167      2.00000
    107       0.1708      2.00000
    108       0.1757      2.00000
    109       0.2132      2.00000
    110       0.2471      2.00000
    111       0.3126      2.00000
    112       0.3586      2.00000
    113       0.4298      2.00000
    114       0.4614      2.00000
    115       0.5488      2.00000
    116       0.6141      2.00000
    117       0.7632      2.00000
    118       0.7940      2.00000
    119       1.1623      2.00000
    120       1.2250      2.00000
    121       2.3015      2.05652
    122       2.5447      1.43933
    123       2.5492      1.40508
    124       2.5965      1.01880
    125       2.6078      0.92372
    126       2.6405      0.65495
    127       2.6554      0.54082
    128       2.6573      0.52718
    129       2.6591      0.51406
    130       2.6637      0.48099
    131       2.6888      0.31706
    132       2.6943      0.28443
    133       2.6948      0.28174
    134       2.7020      0.24209
    135       2.7037      0.23318
    136       2.7098      0.20212
    137       2.7145      0.17954
    138       2.7193      0.15761
    139       2.7256      0.13055
    140       2.7269      0.12506
    141       2.7387      0.08056
    142       2.7399      0.07627
    143       2.7452      0.05883
    144       2.7473      0.05209
    145       2.7528      0.03595
    146       2.7594      0.01828
    147       2.7647      0.00546
    148       2.7661      0.00220
    149       2.7742     -0.01462
    150       2.7770     -0.01977
    151       2.7803     -0.02537
    152       2.7844     -0.03205

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6248      2.00000
      2     -32.6220      2.00000
      3     -32.6058      2.00000
      4     -32.5855      2.00000
      5     -32.5140      2.00000
      6     -32.5135      2.00000
      7     -32.3360      2.00000
      8     -32.3125      2.00000
      9     -32.3020      2.00000
     10     -32.2948      2.00000
     11     -32.2292      2.00000
     12     -32.1991      2.00000
     13     -16.0611      2.00000
     14     -16.0079      2.00000
     15     -15.9572      2.00000
     16     -15.9307      2.00000
     17     -15.7587      2.00000
     18     -15.7171      2.00000
     19     -15.7108      2.00000
     20     -15.6991      2.00000
     21     -15.6661      2.00000
     22     -15.6119      2.00000
     23     -15.5961      2.00000
     24     -15.5926      2.00000
     25     -15.5549      2.00000
     26     -15.5366      2.00000
     27     -15.5130      2.00000
     28     -15.4512      2.00000
     29     -15.4366      2.00000
     30     -15.4322      2.00000
     31     -15.4037      2.00000
     32     -15.3848      2.00000
     33     -15.3375      2.00000
     34     -15.3161      2.00000
     35     -15.2909      2.00000
     36     -15.2816      2.00000
     37     -15.2464      2.00000
     38     -15.2380      2.00000
     39     -15.2258      2.00000
     40     -15.2200      2.00000
     41     -15.1992      2.00000
     42     -15.1687      2.00000
     43     -15.1356      2.00000
     44     -15.1078      2.00000
     45     -15.0688      2.00000
     46     -15.0324      2.00000
     47     -14.9928      2.00000
     48     -14.9029      2.00000
     49     -10.5060      2.00000
     50     -10.3703      2.00000
     51     -10.2610      2.00000
     52     -10.2122      2.00000
     53      -9.9674      2.00000
     54      -9.8803      2.00000
     55      -9.6988      2.00000
     56      -9.6748      2.00000
     57      -9.6446      2.00000
     58      -9.5219      2.00000
     59      -9.4679      2.00000
     60      -9.3356      2.00000
     61      -9.2913      2.00000
     62      -9.2797      2.00000
     63      -9.1625      2.00000
     64      -9.1477      2.00000
     65      -8.9322      2.00000
     66      -8.8934      2.00000
     67      -2.5134      2.00000
     68      -2.4771      2.00000
     69      -2.1841      2.00000
     70      -2.1455      2.00000
     71      -2.0766      2.00000
     72      -1.8849      2.00000
     73      -1.8458      2.00000
     74      -1.7619      2.00000
     75      -1.6827      2.00000
     76      -1.6494      2.00000
     77      -1.4985      2.00000
     78      -1.4294      2.00000
     79      -1.2964      2.00000
     80      -1.2642      2.00000
     81      -1.1770      2.00000
     82      -1.1477      2.00000
     83      -1.1171      2.00000
     84      -1.0772      2.00000
     85      -0.9375      2.00000
     86      -0.8839      2.00000
     87      -0.7855      2.00000
     88      -0.7751      2.00000
     89      -0.7177      2.00000
     90      -0.7152      2.00000
     91      -0.6678      2.00000
     92      -0.6207      2.00000
     93      -0.5285      2.00000
     94      -0.5053      2.00000
     95      -0.3841      2.00000
     96      -0.3728      2.00000
     97      -0.2925      2.00000
     98      -0.2314      2.00000
     99      -0.2143      2.00000
    100      -0.1713      2.00000
    101      -0.0999      2.00000
    102      -0.0864      2.00000
    103      -0.0374      2.00000
    104      -0.0053      2.00000
    105       0.0917      2.00000
    106       0.0997      2.00000
    107       0.1244      2.00000
    108       0.1867      2.00000
    109       0.2220      2.00000
    110       0.2914      2.00000
    111       0.3082      2.00000
    112       0.4007      2.00000
    113       0.4761      2.00000
    114       0.5410      2.00000
    115       0.6673      2.00000
    116       0.6768      2.00000
    117       0.7527      2.00000
    118       0.8494      2.00000
    119       1.1122      2.00000
    120       1.1857      2.00000
    121       2.3946      2.05429
    122       2.5272      1.56486
    123       2.5425      1.45569
    124       2.6116      0.89144
    125       2.6159      0.85550
    126       2.6362      0.68906
    127       2.6494      0.58612
    128       2.6528      0.56064
    129       2.6575      0.52601
    130       2.6733      0.41492
    131       2.6863      0.33188
    132       2.6906      0.30585
    133       2.7008      0.24876
    134       2.7018      0.24319
    135       2.7079      0.21139
    136       2.7109      0.19659
    137       2.7148      0.17798
    138       2.7215      0.14770
    139       2.7216      0.14721
    140       2.7260      0.12883
    141       2.7361      0.08969
    142       2.7383      0.08175
    143       2.7452      0.05879
    144       2.7481      0.04983
    145       2.7490      0.04683
    146       2.7513      0.04016
    147       2.7623      0.01118
    148       2.7643      0.00625
    149       2.7678     -0.00155
    150       2.7688     -0.00367
    151       2.7753     -0.01668
    152       2.7854     -0.03355

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6233      2.00000
      2     -32.6224      2.00000
      3     -32.5968      2.00000
      4     -32.5954      2.00000
      5     -32.5139      2.00000
      6     -32.5134      2.00000
      7     -32.3272      2.00000
      8     -32.3208      2.00000
      9     -32.3025      2.00000
     10     -32.2949      2.00000
     11     -32.2173      2.00000
     12     -32.2111      2.00000
     13     -16.0369      2.00000
     14     -16.0326      2.00000
     15     -15.9442      2.00000
     16     -15.9393      2.00000
     17     -15.7299      2.00000
     18     -15.7282      2.00000
     19     -15.6898      2.00000
     20     -15.6876      2.00000
     21     -15.6169      2.00000
     22     -15.6157      2.00000
     23     -15.5996      2.00000
     24     -15.5986      2.00000
     25     -15.5294      2.00000
     26     -15.5284      2.00000
     27     -15.4586      2.00000
     28     -15.4585      2.00000
     29     -15.4389      2.00000
     30     -15.4380      2.00000
     31     -15.3958      2.00000
     32     -15.3941      2.00000
     33     -15.3385      2.00000
     34     -15.3344      2.00000
     35     -15.2884      2.00000
     36     -15.2859      2.00000
     37     -15.2526      2.00000
     38     -15.2495      2.00000
     39     -15.2316      2.00000
     40     -15.2242      2.00000
     41     -15.1935      2.00000
     42     -15.1892      2.00000
     43     -15.1265      2.00000
     44     -15.1221      2.00000
     45     -15.0930      2.00000
     46     -15.0912      2.00000
     47     -14.9722      2.00000
     48     -14.9704      2.00000
     49     -10.3982      2.00000
     50     -10.3974      2.00000
     51     -10.2296      2.00000
     52     -10.2241      2.00000
     53      -9.9145      2.00000
     54      -9.9099      2.00000
     55      -9.7009      2.00000
     56      -9.6974      2.00000
     57      -9.5433      2.00000
     58      -9.5342      2.00000
     59      -9.4180      2.00000
     60      -9.4143      2.00000
     61      -9.2499      2.00000
     62      -9.2415      2.00000
     63      -9.2352      2.00000
     64      -9.2290      2.00000
     65      -8.9387      2.00000
     66      -8.9370      2.00000
     67      -2.5189      2.00000
     68      -2.5165      2.00000
     69      -2.1198      2.00000
     70      -2.1155      2.00000
     71      -2.0133      2.00000
     72      -2.0067      2.00000
     73      -1.8548      2.00000
     74      -1.8472      2.00000
     75      -1.5947      2.00000
     76      -1.5866      2.00000
     77      -1.5214      2.00000
     78      -1.5192      2.00000
     79      -1.3284      2.00000
     80      -1.3261      2.00000
     81      -1.1764      2.00000
     82      -1.1717      2.00000
     83      -1.0905      2.00000
     84      -1.0837      2.00000
     85      -0.9376      2.00000
     86      -0.9326      2.00000
     87      -0.8583      2.00000
     88      -0.8507      2.00000
     89      -0.6740      2.00000
     90      -0.6688      2.00000
     91      -0.6262      2.00000
     92      -0.6240      2.00000
     93      -0.5175      2.00000
     94      -0.5052      2.00000
     95      -0.3751      2.00000
     96      -0.3729      2.00000
     97      -0.2881      2.00000
     98      -0.2800      2.00000
     99      -0.1676      2.00000
    100      -0.1617      2.00000
    101      -0.0888      2.00000
    102      -0.0845      2.00000
    103      -0.0304      2.00000
    104      -0.0233      2.00000
    105       0.0556      2.00000
    106       0.0626      2.00000
    107       0.1572      2.00000
    108       0.1644      2.00000
    109       0.2207      2.00000
    110       0.2296      2.00000
    111       0.3877      2.00000
    112       0.4002      2.00000
    113       0.5576      2.00000
    114       0.5667      2.00000
    115       0.7229      2.00000
    116       0.7258      2.00000
    117       0.8321      2.00000
    118       0.8368      2.00000
    119       1.1115      2.00000
    120       1.1195      2.00000
    121       2.4865      1.80374
    122       2.4908      1.78223
    123       2.5816      1.14447
    124       2.5829      1.13379
    125       2.6317      0.72513
    126       2.6329      0.71553
    127       2.6480      0.59708
    128       2.6488      0.59092
    129       2.6673      0.45612
    130       2.6686      0.44662
    131       2.6787      0.37969
    132       2.6792      0.37650
    133       2.6969      0.26983
    134       2.6976      0.26624
    135       2.7028      0.23809
    136       2.7040      0.23176
    137       2.7201      0.15410
    138       2.7205      0.15231
    139       2.7335      0.09915
    140       2.7343      0.09637
    141       2.7376      0.08440
    142       2.7386      0.08070
    143       2.7433      0.06485
    144       2.7439      0.06286
    145       2.7509      0.04143
    146       2.7515      0.03952
    147       2.7558      0.02772
    148       2.7559      0.02728
    149       2.7622      0.01136
    150       2.7624      0.01073
    151       2.7768     -0.01945
    152       2.7773     -0.02022

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6261      2.00000
      2     -32.6219      2.00000
      3     -32.6091      2.00000
      4     -32.5809      2.00000
      5     -32.5140      2.00000
      6     -32.5135      2.00000
      7     -32.3406      2.00000
      8     -32.3087      2.00000
      9     -32.3009      2.00000
     10     -32.2947      2.00000
     11     -32.2351      2.00000
     12     -32.1930      2.00000
     13     -16.0738      2.00000
     14     -15.9939      2.00000
     15     -15.9697      2.00000
     16     -15.9196      2.00000
     17     -15.7530      2.00000
     18     -15.7471      2.00000
     19     -15.7175      2.00000
     20     -15.7135      2.00000
     21     -15.7005      2.00000
     22     -15.6426      2.00000
     23     -15.6421      2.00000
     24     -15.5977      2.00000
     25     -15.5220      2.00000
     26     -15.5185      2.00000
     27     -15.4904      2.00000
     28     -15.4622      2.00000
     29     -15.4466      2.00000
     30     -15.4316      2.00000
     31     -15.4288      2.00000
     32     -15.4097      2.00000
     33     -15.3449      2.00000
     34     -15.2936      2.00000
     35     -15.2863      2.00000
     36     -15.2770      2.00000
     37     -15.2391      2.00000
     38     -15.2321      2.00000
     39     -15.2153      2.00000
     40     -15.2064      2.00000
     41     -15.1817      2.00000
     42     -15.1606      2.00000
     43     -15.1391      2.00000
     44     -15.1020      2.00000
     45     -15.0278      2.00000
     46     -15.0134      2.00000
     47     -15.0029      2.00000
     48     -14.8459      2.00000
     49     -10.5468      2.00000
     50     -10.4090      2.00000
     51     -10.2914      2.00000
     52     -10.2095      2.00000
     53      -9.9987      2.00000
     54      -9.8600      2.00000
     55      -9.7401      2.00000
     56      -9.6882      2.00000
     57      -9.5990      2.00000
     58      -9.5758      2.00000
     59      -9.4651      2.00000
     60      -9.3061      2.00000
     61      -9.2977      2.00000
     62      -9.2714      2.00000
     63      -9.1575      2.00000
     64      -9.0986      2.00000
     65      -8.9056      2.00000
     66      -8.8621      2.00000
     67      -2.4759      2.00000
     68      -2.4506      2.00000
     69      -2.2485      2.00000
     70      -2.1571      2.00000
     71      -2.0536      2.00000
     72      -1.9299      2.00000
     73      -1.8028      2.00000
     74      -1.7843      2.00000
     75      -1.6478      2.00000
     76      -1.5423      2.00000
     77      -1.4657      2.00000
     78      -1.4037      2.00000
     79      -1.3724      2.00000
     80      -1.3285      2.00000
     81      -1.1511      2.00000
     82      -1.1013      2.00000
     83      -1.0666      2.00000
     84      -1.0641      2.00000
     85      -1.0131      2.00000
     86      -0.9301      2.00000
     87      -0.8023      2.00000
     88      -0.7603      2.00000
     89      -0.7271      2.00000
     90      -0.6271      2.00000
     91      -0.6226      2.00000
     92      -0.5914      2.00000
     93      -0.5216      2.00000
     94      -0.5047      2.00000
     95      -0.3610      2.00000
     96      -0.3425      2.00000
     97      -0.3148      2.00000
     98      -0.2730      2.00000
     99      -0.2117      2.00000
    100      -0.1691      2.00000
    101      -0.1145      2.00000
    102      -0.0113      2.00000
    103       0.0221      2.00000
    104       0.0323      2.00000
    105       0.1040      2.00000
    106       0.1069      2.00000
    107       0.1908      2.00000
    108       0.2010      2.00000
    109       0.2070      2.00000
    110       0.2484      2.00000
    111       0.2823      2.00000
    112       0.2894      2.00000
    113       0.4165      2.00000
    114       0.4930      2.00000
    115       0.5496      2.00000
    116       0.6432      2.00000
    117       0.7733      2.00000
    118       0.7748      2.00000
    119       1.1782      2.00000
    120       1.1934      2.00000
    121       2.3016      2.05658
    122       2.5438      1.44634
    123       2.5466      1.42476
    124       2.5980      1.00640
    125       2.6098      0.90672
    126       2.6458      0.61343
    127       2.6530      0.55908
    128       2.6584      0.51912
    129       2.6608      0.50197
    130       2.6796      0.37398
    131       2.6818      0.35965
    132       2.6902      0.30834
    133       2.6942      0.28516
    134       2.6973      0.26771
    135       2.7092      0.20508
    136       2.7103      0.19953
    137       2.7156      0.17427
    138       2.7163      0.17099
    139       2.7259      0.12894
    140       2.7337      0.09835
    141       2.7350      0.09379
    142       2.7389      0.07985
    143       2.7457      0.05711
    144       2.7502      0.04340
    145       2.7541      0.03215
    146       2.7578      0.02241
    147       2.7646      0.00575
    148       2.7666      0.00119
    149       2.7733     -0.01289
    150       2.7766     -0.01909
    151       2.7787     -0.02270
    152       2.7871     -0.03593

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6247      2.00000
      2     -32.6221      2.00000
      3     -32.6058      2.00000
      4     -32.5855      2.00000
      5     -32.5140      2.00000
      6     -32.5134      2.00000
      7     -32.3360      2.00000
      8     -32.3125      2.00000
      9     -32.3020      2.00000
     10     -32.2948      2.00000
     11     -32.2292      2.00000
     12     -32.1991      2.00000
     13     -16.0612      2.00000
     14     -16.0079      2.00000
     15     -15.9560      2.00000
     16     -15.9304      2.00000
     17     -15.7430      2.00000
     18     -15.7364      2.00000
     19     -15.7103      2.00000
     20     -15.6856      2.00000
     21     -15.6576      2.00000
     22     -15.6439      2.00000
     23     -15.6137      2.00000
     24     -15.5863      2.00000
     25     -15.5610      2.00000
     26     -15.5132      2.00000
     27     -15.5005      2.00000
     28     -15.4426      2.00000
     29     -15.4417      2.00000
     30     -15.4282      2.00000
     31     -15.4233      2.00000
     32     -15.3907      2.00000
     33     -15.3334      2.00000
     34     -15.3273      2.00000
     35     -15.2832      2.00000
     36     -15.2725      2.00000
     37     -15.2474      2.00000
     38     -15.2383      2.00000
     39     -15.2209      2.00000
     40     -15.2133      2.00000
     41     -15.1984      2.00000
     42     -15.1744      2.00000
     43     -15.1224      2.00000
     44     -15.1126      2.00000
     45     -15.0661      2.00000
     46     -15.0444      2.00000
     47     -14.9960      2.00000
     48     -14.9027      2.00000
     49     -10.4861      2.00000
     50     -10.3884      2.00000
     51     -10.2655      2.00000
     52     -10.2109      2.00000
     53      -9.9729      2.00000
     54      -9.8870      2.00000
     55      -9.7088      2.00000
     56      -9.6881      2.00000
     57      -9.5906      2.00000
     58      -9.5552      2.00000
     59      -9.4127      2.00000
     60      -9.3508      2.00000
     61      -9.3187      2.00000
     62      -9.2777      2.00000
     63      -9.1774      2.00000
     64      -9.1278      2.00000
     65      -8.9289      2.00000
     66      -8.9002      2.00000
     67      -2.5066      2.00000
     68      -2.4856      2.00000
     69      -2.1714      2.00000
     70      -2.1481      2.00000
     71      -2.0648      2.00000
     72      -1.8900      2.00000
     73      -1.8493      2.00000
     74      -1.8211      2.00000
     75      -1.6853      2.00000
     76      -1.5567      2.00000
     77      -1.4922      2.00000
     78      -1.3937      2.00000
     79      -1.3201      2.00000
     80      -1.3119      2.00000
     81      -1.2093      2.00000
     82      -1.1969      2.00000
     83      -1.0530      2.00000
     84      -1.0148      2.00000
     85      -1.0007      2.00000
     86      -0.9522      2.00000
     87      -0.8124      2.00000
     88      -0.7736      2.00000
     89      -0.7292      2.00000
     90      -0.6863      2.00000
     91      -0.6247      2.00000
     92      -0.6143      2.00000
     93      -0.5157      2.00000
     94      -0.4962      2.00000
     95      -0.3647      2.00000
     96      -0.3163      2.00000
     97      -0.3022      2.00000
     98      -0.2769      2.00000
     99      -0.2062      2.00000
    100      -0.1878      2.00000
    101      -0.1778      2.00000
    102      -0.0751      2.00000
    103       0.0125      2.00000
    104       0.0521      2.00000
    105       0.0669      2.00000
    106       0.1257      2.00000
    107       0.1606      2.00000
    108       0.2261      2.00000
    109       0.2408      2.00000
    110       0.2661      2.00000
    111       0.2883      2.00000
    112       0.3461      2.00000
    113       0.4627      2.00000
    114       0.4745      2.00000
    115       0.6738      2.00000
    116       0.6815      2.00000
    117       0.7597      2.00000
    118       0.8482      2.00000
    119       1.1409      2.00000
    120       1.1812      2.00000
    121       2.3953      2.05360
    122       2.5297      1.54717
    123       2.5410      1.46657
    124       2.6065      0.93407
    125       2.6176      0.84141
    126       2.6347      0.70083
    127       2.6516      0.56972
    128       2.6582      0.52054
    129       2.6590      0.51445
    130       2.6827      0.35428
    131       2.6841      0.34534
    132       2.6898      0.31063
    133       2.6959      0.27545
    134       2.7043      0.22991
    135       2.7054      0.22436
    136       2.7114      0.19420
    137       2.7153      0.17553
    138       2.7226      0.14301
    139       2.7235      0.13926
    140       2.7312      0.10778
    141       2.7328      0.10169
    142       2.7400      0.07605
    143       2.7443      0.06153
    144       2.7474      0.05170
    145       2.7522      0.03752
    146       2.7544      0.03145
    147       2.7585      0.02062
    148       2.7606      0.01530
    149       2.7672     -0.00016
    150       2.7718     -0.00982
    151       2.7747     -0.01551
    152       2.7821     -0.02847

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6233      2.00000
      2     -32.6223      2.00000
      3     -32.5968      2.00000
      4     -32.5954      2.00000
      5     -32.5139      2.00000
      6     -32.5134      2.00000
      7     -32.3272      2.00000
      8     -32.3208      2.00000
      9     -32.3025      2.00000
     10     -32.2949      2.00000
     11     -32.2173      2.00000
     12     -32.2111      2.00000
     13     -16.0368      2.00000
     14     -16.0326      2.00000
     15     -15.9438      2.00000
     16     -15.9388      2.00000
     17     -15.7281      2.00000
     18     -15.7264      2.00000
     19     -15.6859      2.00000
     20     -15.6835      2.00000
     21     -15.6237      2.00000
     22     -15.6226      2.00000
     23     -15.5977      2.00000
     24     -15.5953      2.00000
     25     -15.5473      2.00000
     26     -15.5452      2.00000
     27     -15.4491      2.00000
     28     -15.4476      2.00000
     29     -15.4351      2.00000
     30     -15.4342      2.00000
     31     -15.4015      2.00000
     32     -15.3989      2.00000
     33     -15.3245      2.00000
     34     -15.3213      2.00000
     35     -15.2872      2.00000
     36     -15.2842      2.00000
     37     -15.2533      2.00000
     38     -15.2515      2.00000
     39     -15.2331      2.00000
     40     -15.2275      2.00000
     41     -15.1983      2.00000
     42     -15.1939      2.00000
     43     -15.1214      2.00000
     44     -15.1177      2.00000
     45     -15.0968      2.00000
     46     -15.0947      2.00000
     47     -14.9733      2.00000
     48     -14.9714      2.00000
     49     -10.3968      2.00000
     50     -10.3960      2.00000
     51     -10.2301      2.00000
     52     -10.2246      2.00000
     53      -9.9185      2.00000
     54      -9.9139      2.00000
     55      -9.7018      2.00000
     56      -9.6981      2.00000
     57      -9.5372      2.00000
     58      -9.5283      2.00000
     59      -9.4077      2.00000
     60      -9.4021      2.00000
     61      -9.2989      2.00000
     62      -9.2890      2.00000
     63      -9.1979      2.00000
     64      -9.1903      2.00000
     65      -8.9417      2.00000
     66      -8.9402      2.00000
     67      -2.5190      2.00000
     68      -2.5169      2.00000
     69      -2.1391      2.00000
     70      -2.1341      2.00000
     71      -1.9963      2.00000
     72      -1.9903      2.00000
     73      -1.8466      2.00000
     74      -1.8386      2.00000
     75      -1.6274      2.00000
     76      -1.6167      2.00000
     77      -1.4584      2.00000
     78      -1.4516      2.00000
     79      -1.3574      2.00000
     80      -1.3501      2.00000
     81      -1.2078      2.00000
     82      -1.2024      2.00000
     83      -1.0007      2.00000
     84      -0.9971      2.00000
     85      -0.9583      2.00000
     86      -0.9503      2.00000
     87      -0.9078      2.00000
     88      -0.8996      2.00000
     89      -0.7699      2.00000
     90      -0.7644      2.00000
     91      -0.5626      2.00000
     92      -0.5588      2.00000
     93      -0.4546      2.00000
     94      -0.4452      2.00000
     95      -0.4263      2.00000
     96      -0.4162      2.00000
     97      -0.2402      2.00000
     98      -0.2311      2.00000
     99      -0.2103      2.00000
    100      -0.2051      2.00000
    101      -0.1015      2.00000
    102      -0.0957      2.00000
    103      -0.0065      2.00000
    104       0.0002      2.00000
    105       0.0739      2.00000
    106       0.0791      2.00000
    107       0.1050      2.00000
    108       0.1145      2.00000
    109       0.3045      2.00000
    110       0.3140      2.00000
    111       0.3897      2.00000
    112       0.3952      2.00000
    113       0.4817      2.00000
    114       0.4919      2.00000
    115       0.7271      2.00000
    116       0.7335      2.00000
    117       0.8428      2.00000
    118       0.8473      2.00000
    119       1.1192      2.00000
    120       1.1268      2.00000
    121       2.4896      1.78820
    122       2.4941      1.76498
    123       2.5779      1.17514
    124       2.5795      1.16237
    125       2.6333      0.71203
    126       2.6348      0.69998
    127       2.6475      0.60096
    128       2.6488      0.59089
    129       2.6668      0.45905
    130       2.6672      0.45676
    131       2.6790      0.37789
    132       2.6799      0.37191
    133       2.6987      0.25995
    134       2.6999      0.25347
    135       2.7026      0.23873
    136       2.7037      0.23338
    137       2.7230      0.14149
    138       2.7235      0.13937
    139       2.7316      0.10628
    140       2.7326      0.10255
    141       2.7415      0.07065
    142       2.7423      0.06829
    143       2.7459      0.05635
    144       2.7462      0.05561
    145       2.7491      0.04676
    146       2.7494      0.04564
    147       2.7550      0.02977
    148       2.7552      0.02911
    149       2.7638      0.00741
    150       2.7642      0.00652
    151       2.7769     -0.01961
    152       2.7776     -0.02075


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.373 -18.247   0.062  -0.119   0.047  -0.039   0.071  -0.029
-18.247   9.381  -0.030   0.057  -0.022   0.023  -0.044   0.017
  0.062  -0.030  13.398  -0.000   0.002  -6.389   0.000  -0.001
 -0.119   0.057  -0.000  13.390  -0.000   0.000  -6.371  -0.002
  0.047  -0.022   0.002  -0.000  13.387  -0.001  -0.002  -6.374
 -0.039   0.023  -6.389   0.000  -0.001  14.263   0.001   0.003
  0.071  -0.044   0.000  -6.371  -0.002   0.001  14.246   0.002
 -0.029   0.017  -0.001  -0.002  -6.374   0.003   0.002  14.247
  0.003   0.000   0.017  -0.001   0.018  -0.008   0.000  -0.010
  0.001   0.000  -0.036   0.020  -0.001   0.016  -0.010   0.000
 -0.000   0.000  -0.011  -0.046  -0.010   0.006   0.019   0.004
 -0.000   0.000  -0.001   0.014  -0.037   0.000  -0.007   0.016
 -0.004   0.001  -0.020  -0.001   0.014   0.011   0.000  -0.006
 -0.005  -0.000  -0.033   0.002  -0.035   0.017  -0.001   0.020
 -0.001  -0.000   0.068  -0.038   0.002  -0.034   0.021  -0.001
  0.002  -0.001   0.021   0.087   0.018  -0.012  -0.042  -0.009
 -0.000  -0.000   0.002  -0.027   0.071  -0.001   0.015  -0.035
  0.009  -0.002   0.040   0.001  -0.026  -0.022  -0.000   0.013
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.003  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.001   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.033   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.001   0.001
 -0.033   0.574   0.014  -0.135   0.041  -0.003   0.024  -0.008  -0.018  -0.056  -0.080   0.034  -0.047  -0.004  -0.012  -0.012
  0.003   0.014   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.019  -0.078   0.012  -0.033   0.015  -0.001  -0.006   0.003
 -0.008  -0.135  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.015  -0.081   0.000   0.000  -0.004  -0.001  -0.006
  0.004   0.041  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.009  -0.031  -0.034  -0.074   0.035  -0.001  -0.003  -0.002
 -0.000  -0.003  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.020  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.000   0.012  -0.008   0.019   0.002  -0.000   0.002  -0.002   0.003
  0.002  -0.008   0.005  -0.002  -0.006  -0.001   0.000   0.006  -0.004   0.012   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.018   0.019  -0.031   0.009  -0.007   0.012  -0.004   0.357  -0.046   0.105   0.020   0.010   0.052  -0.008   0.018
  0.005  -0.056  -0.078   0.015  -0.031   0.020  -0.008   0.012  -0.046   0.344  -0.050   0.103   0.052  -0.009   0.051  -0.007
  0.013  -0.080   0.012  -0.081  -0.034  -0.005   0.019   0.011   0.105  -0.050   0.328   0.017   0.037   0.019  -0.007   0.045
 -0.004   0.034  -0.033   0.000  -0.074   0.012   0.002   0.018   0.020   0.103   0.017   0.300   0.062   0.001   0.017   0.003
  0.001  -0.047   0.015   0.000   0.035  -0.004  -0.000  -0.009   0.010   0.052   0.037   0.062   0.479   0.002   0.011   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.001  -0.012  -0.006  -0.001  -0.003   0.003  -0.002   0.002  -0.008   0.051  -0.007   0.017   0.011  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.007   0.045   0.003   0.005   0.003  -0.001   0.007
 -0.000   0.005  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.017   0.003   0.044   0.011  -0.000   0.003   0.001
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.011   0.005   0.011   0.067   0.000   0.002   0.001
 -0.013   0.064  -0.028   0.027  -0.075   0.017  -0.013   0.011  -0.115   0.048  -0.151  -0.114  -0.262  -0.017   0.005  -0.022
  0.032  -0.407  -0.005  -0.016  -0.005   0.020  -0.031   0.000  -0.312   0.141  -0.137   0.032   0.069  -0.049   0.026  -0.020
 -0.006   0.215  -0.156  -0.032   0.074   0.023   0.018  -0.038   0.042  -0.344   0.060  -0.213  -0.250   0.008  -0.059   0.010
  0.000   0.111   0.028  -0.159  -0.022  -0.012   0.020   0.000   0.165  -0.042  -0.095  -0.050  -0.047   0.025  -0.010  -0.014
  0.021  -0.196   0.078   0.056  -0.134  -0.039  -0.008   0.016  -0.042  -0.225   0.029  -0.337  -0.257  -0.004  -0.036   0.004
  0.003   0.052   0.062  -0.002   0.077  -0.030   0.006  -0.026   0.066  -0.259  -0.003  -0.192  -0.234   0.010  -0.044   0.000
 -0.017  -0.020   0.128   0.037  -0.002  -0.029  -0.020   0.001  -0.185   0.196  -0.138   0.046   0.459  -0.032   0.034  -0.019
  0.013  -0.046   0.047  -0.030   0.086  -0.024   0.014  -0.015   0.170  -0.033   0.155   0.130   0.278   0.022  -0.004   0.024
 -0.036   0.441   0.008   0.007  -0.001  -0.022   0.035   0.002   0.337  -0.172   0.160  -0.039  -0.068   0.055  -0.030   0.023
  0.007  -0.232   0.186   0.042  -0.089  -0.032  -0.021   0.043  -0.010   0.415  -0.103   0.249   0.255  -0.006   0.069  -0.014
 -0.000  -0.097  -0.031   0.176   0.028   0.012  -0.023  -0.002  -0.195   0.053   0.131   0.048   0.041  -0.029   0.011   0.019
 -0.024   0.222  -0.091  -0.060   0.152   0.043   0.008  -0.021   0.065   0.247  -0.069   0.387   0.291   0.006   0.040  -0.007
 -0.003  -0.052  -0.071   0.007  -0.090   0.032  -0.008   0.030  -0.054   0.313  -0.014   0.229   0.238  -0.010   0.051  -0.002
  0.017   0.020  -0.145  -0.043  -0.001   0.034   0.022   0.001   0.236  -0.216   0.133  -0.033  -0.555   0.038  -0.038   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0434: real time      0.0434
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.7863: real time      0.7864
    STRESS:  cpu time      1.0886: real time      1.0888
    FORCOR:  cpu time      0.0209: real time      0.0209
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    4987.68157  4574.40975-14372.28204    -4.06343     2.48570   247.89184
  Hartree  9856.43095  9338.98315 -7208.60580    -1.79813     1.87599   106.92579
  E(xc)   -1031.54657 -1031.00763 -1035.38923    -0.01518    -0.00022     0.84467
  Local  -19798.79914-18865.13332 16644.85048     5.91342    -4.32291  -354.20447
  n-local  2083.98563  2083.29350  2097.18884     0.07904     0.00662    -4.41808
  augment  -544.03060  -543.32423  -539.39981     0.03530     0.01376    -0.10336
  Kinetic  3924.90979  3917.50056  3899.33994    -0.23641     0.00778     4.37965
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.65773   -11.56759    -0.58697    -0.08541     0.06671     1.31604
  in kB      -9.77932   -14.77241    -0.74959    -0.10907     0.08519     1.68066
  external pressure =       -8.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.602E+02 -.127E+03 0.620E+03   0.580E+02 0.124E+03 -.614E+03   0.208E+01 0.338E+01 -.540E+01   -.627E-02 -.208E-01 -.435E-01
   -.926E+02 -.239E+03 -.601E+03   0.896E+02 0.237E+03 0.595E+03   0.306E+01 0.199E+01 0.549E+01   -.103E-01 -.155E-01 -.149E-01
   0.885E+02 -.157E+03 -.154E+02   -.865E+02 0.158E+03 0.116E+02   -.201E+01 -.756E+00 0.390E+01   0.110E-01 -.378E-01 -.534E-01
   -.606E+02 0.126E+03 0.621E+03   0.583E+02 -.124E+03 -.615E+03   0.210E+01 -.339E+01 -.542E+01   0.567E-02 0.367E-01 0.854E-02
   -.931E+02 0.240E+03 -.602E+03   0.900E+02 -.238E+03 0.597E+03   0.311E+01 -.220E+01 0.553E+01   0.854E-02 0.858E-02 -.252E-01
   0.896E+02 0.160E+03 -.106E+02   -.875E+02 -.161E+03 0.685E+01   -.210E+01 0.541E+00 0.384E+01   -.415E-02 0.154E-01 -.297E-01
   0.188E+02 -.267E+02 0.682E+03   -.178E+02 0.260E+02 -.676E+03   -.100E+01 0.298E+00 -.578E+01   -.693E-02 -.442E-01 -.766E-02
   0.846E-01 0.542E+02 -.551E+03   -.729E+00 -.517E+02 0.547E+03   0.745E+00 -.242E+01 0.444E+01   -.120E-01 -.656E-01 -.413E-01
   0.192E+02 0.158E+02 -.840E+02   -.192E+02 -.152E+02 0.808E+02   0.284E-01 -.610E+00 0.329E+01   -.671E-02 0.353E-01 -.302E-01
   0.188E+02 0.234E+02 0.683E+03   -.179E+02 -.226E+02 -.676E+03   -.999E+00 -.222E+00 -.579E+01   0.216E-02 -.210E-01 -.999E-02
   -.620E+00 -.565E+02 -.553E+03   -.422E-01 0.541E+02 0.548E+03   0.775E+00 0.248E+01 0.466E+01   0.300E-02 -.360E-01 -.329E-01
   0.254E+02 -.876E+01 -.863E+02   -.252E+02 0.827E+01 0.833E+02   -.330E+00 0.372E+00 0.304E+01   0.240E-02 0.591E-01 -.263E-01
   0.113E+02 -.501E+02 0.357E+03   -.103E+02 0.509E+02 -.356E+03   -.744E+00 -.117E+01 -.107E+01   -.611E-02 0.960E-02 -.101E-01
   0.138E+02 -.851E+02 -.340E+03   -.144E+02 0.842E+02 0.340E+03   0.583E+00 0.783E+00 0.207E+00   -.200E-01 0.576E-01 -.947E-02
   0.983E+01 -.499E+01 0.247E+02   -.998E+01 0.488E+01 -.244E+02   0.379E-01 0.105E+00 -.352E+00   0.214E-01 -.120E-01 -.361E-01
   0.136E+02 0.510E+02 0.359E+03   -.125E+02 -.518E+02 -.358E+03   -.913E+00 0.124E+01 -.121E+01   0.692E-02 0.183E-01 -.401E-02
   0.118E+02 0.850E+02 -.342E+03   -.125E+02 -.843E+02 0.342E+03   0.729E+00 -.694E+00 0.424E+00   0.703E-02 0.206E-01 -.556E-02
   0.931E+01 0.168E+01 0.254E+02   -.942E+01 -.159E+01 -.250E+02   0.824E-01 0.419E-01 -.387E+00   -.233E-01 -.216E-01 -.416E-01
   0.510E+02 0.542E+02 0.348E+03   -.520E+02 -.538E+02 -.348E+03   0.149E+01 0.483E-01 -.749E-01   -.180E-02 0.297E-01 0.790E-02
   0.111E+03 0.126E+03 -.371E+03   -.110E+03 -.126E+03 0.371E+03   -.459E+00 -.688E-01 -.198E+00   -.132E-01 -.130E-01 -.126E-01
   -.232E+02 0.605E+02 0.383E+02   0.237E+02 -.610E+02 -.385E+02   -.566E+00 0.515E+00 0.210E+00   -.496E-02 -.795E-02 -.297E-01
   0.506E+02 -.535E+02 0.348E+03   -.516E+02 0.531E+02 -.348E+03   0.148E+01 -.333E-01 -.669E-01   -.107E-02 -.808E-02 -.544E-02
   0.111E+03 -.127E+03 -.371E+03   -.111E+03 0.126E+03 0.371E+03   -.551E+00 0.193E+00 -.183E+00   -.318E-01 -.371E-01 0.134E-02
   -.224E+02 -.606E+02 0.379E+02   0.229E+02 0.611E+02 -.381E+02   -.509E+00 -.515E+00 0.294E+00   -.204E-01 -.553E-01 -.609E-01
   -.515E+02 -.726E+02 -.752E+02   0.513E+02 0.718E+02 0.753E+02   0.171E+00 0.813E+00 -.777E-01   0.326E-01 0.119E-01 -.435E-01
   -.210E+02 -.557E+02 0.313E+03   0.219E+02 0.565E+02 -.313E+03   -.149E+01 -.140E+01 -.147E+01   0.332E-04 -.242E-01 -.842E-02
   -.810E+02 -.817E+02 -.350E+03   0.804E+02 0.815E+02 0.350E+03   0.682E+00 0.271E+00 0.136E+00   0.562E-02 -.423E-01 0.104E-01
   -.526E+02 0.708E+02 -.758E+02   0.524E+02 -.701E+02 0.759E+02   0.208E+00 -.684E+00 -.103E+00   0.351E-02 0.263E-01 -.139E-01
   -.201E+02 0.554E+02 0.314E+03   0.210E+02 -.562E+02 -.314E+03   -.154E+01 0.142E+01 -.153E+01   0.743E-02 0.605E-02 0.861E-02
   -.794E+02 0.815E+02 -.350E+03   0.788E+02 -.813E+02 0.350E+03   0.559E+00 -.267E+00 0.129E+00   0.219E-01 -.948E-02 -.477E-02
 -----------------------------------------------------------------------------------------------
   -.468E+01 0.814E-01 -.593E+01   0.568E-13 0.171E-12 -.227E-12   0.471E+01 0.611E-01 0.649E+01   -.297E-01 -.137E+00 -.565E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.209775      0.720929      0.470143
      1.74822      4.18187      4.41054         0.016241      0.033246      0.056961
      5.58640      3.20162      2.27892         0.000904     -0.086511      0.040569
      5.59290     10.85131      0.43811        -0.207390     -0.696632      0.483272
      5.46073     11.14873      4.40974         0.042429     -0.044840      0.051814
      1.87028     12.14253      2.27052        -0.018199     -0.047172      0.069444
      0.94817      0.63679      0.43811        -0.027429     -0.538203      0.531255
      0.59047      0.62607      4.28182         0.088723     -0.013744      0.017842
      6.36500      7.15752      2.25507         0.104003     -0.046902      0.120893
      4.66562     14.69641      0.43811        -0.027675      0.525320      0.531287
      4.30466     14.69265      4.27655         0.115617      0.009009      0.046964
      2.65374      8.19055      2.26737        -0.099761     -0.053184     -0.006974
      1.06958      7.21918      0.43811         0.269594     -0.406532     -0.251642
      0.88976      6.72755      4.12331        -0.005895     -0.020340     -0.001292
      6.16867      0.42937      2.31753        -0.089276     -0.019770     -0.016706
      4.78703      8.11402      0.43811         0.197479      0.430751     -0.323193
      4.60851      8.59747      4.10569         0.037255      0.034314      0.099341
      2.44650     14.89214      2.31678        -0.055550      0.114281     -0.033274
      2.71433     10.43072      0.43811         0.526344      0.487090      0.116237
      3.00877     12.34222      4.96062         0.027769      0.016138     -0.005153
      4.72227     12.62579      2.25915        -0.036101     -0.005493     -0.076410
      6.43178      4.90248      0.43811         0.513638     -0.483289      0.120753
      6.74200      2.96443      4.96682        -0.023680      0.036249      0.010416
      0.99674      2.70799      2.25462        -0.008104      0.004059     -0.042513
      3.63164      5.27418      2.54345        -0.004046      0.000422      0.009696
      3.75909      2.19525      0.43811        -0.610339     -0.581091     -0.938171
      2.93562      1.69007      5.24468         0.081277      0.029142     -0.055462
      7.34987     10.04830      2.54459         0.004498      0.052018     -0.005124
      0.04164     13.13795      0.43811        -0.626729      0.582358     -0.966983
     -0.77305     13.63212      5.24224         0.024175     -0.031623     -0.053988
 -----------------------------------------------------------------------------------
    total drift:                               -0.002032      0.005823     -0.006530


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.22089003 eV

  energy  without entropy=     -190.74381079  energy(sigma->0) =     -191.06186362
 
 d Force = 0.4341537E-02[-0.316E-03, 0.900E-02]  d Energy = 0.4266256E-02 0.753E-04
 d Force =-0.4685809E+02[-0.470E+02,-0.467E+02]  d Ewald  =-0.4685809E+02 0.628E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0250: real time      0.0250


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.65773     -0.08541      1.31604
     -0.08541    -11.56759      0.06671
      1.31604      0.06671     -0.58697
  FORCES: max atom, RMS     0.166227    0.073232
  FORCE total and by dimension    0.401106    0.120893
  Stress total and by dimension   14.010062   11.567586


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0065
    FEWALD:  cpu time      0.0005: real time      0.0006
    ORTHCH:  cpu time      0.1953: real time      0.1954
     LOOP+:  cpu time     69.8278: real time     70.0496


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.9308: real time      1.9311
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.0019: real time      2.0022

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.4147616E-01  (-0.6088822E+00)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5133401 magnetization 

 Broyden mixing:
  rms(total) = 0.11388E+00    rms(broyden)= 0.11384E+00
  rms(prec ) = 0.11844E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12006.87964680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37461766
  PAW double counting   =     19681.55809369   -19349.92228639
  entropy T*S    EENTRO =        -0.47211579
  eigenvalues    EBANDS =     -2268.12086696
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.17941494 eV

  energy without entropy =     -190.70729914  energy(sigma->0) =     -191.02204301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0207
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7260: real time      2.7264
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.7967: real time      2.7977

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.1451293E+00  (-0.1019512E+00)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.3507671 magnetization 

 Broyden mixing:
  rms(total) = 0.69179E+00    rms(broyden)= 0.69169E+00
  rms(prec ) = 0.94771E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0666
  0.0666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12006.18651549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36927778
  PAW double counting   =     19687.75748931   -19356.10535178
  entropy T*S    EENTRO =        -0.46901250
  eigenvalues    EBANDS =     -2268.97322119
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.32454422 eV

  energy without entropy =     -190.85553172  energy(sigma->0) =     -191.16820672


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.1124: real time      3.1125
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1835: real time      3.1836

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.3825148E-01  (-0.9410235E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4955866 magnetization 

 Broyden mixing:
  rms(total) = 0.73857E+00    rms(broyden)= 0.73839E+00
  rms(prec ) = 0.10439E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0725
  0.1212  0.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12006.77413659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37233655
  PAW double counting   =     19687.91717498   -19356.27633902
  entropy T*S    EENTRO =        -0.40492462
  eigenvalues    EBANDS =     -2268.40319370
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.28629275 eV

  energy without entropy =     -190.88136812  energy(sigma->0) =     -191.15131787


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9941: real time      2.9947
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0656: real time      3.0661

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.1254608E-01  (-0.8915035E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4919365 magnetization 

 Broyden mixing:
  rms(total) = 0.51982E+00    rms(broyden)= 0.51965E+00
  rms(prec ) = 0.70246E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2047
  0.5488  0.0461  0.0192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.03159887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37268343
  PAW double counting   =     19687.94968993   -19356.31940515
  entropy T*S    EENTRO =        -0.44220854
  eigenvalues    EBANDS =     -2268.08569712
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.27374667 eV

  energy without entropy =     -190.83153813  energy(sigma->0) =     -191.12634382


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1048: real time      3.1078
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1760: real time      3.1790

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.1671862E+00  (-0.1141677E+00)
 number of electron     252.0000008 magnetization 
 augmentation part      -28.2172760 magnetization 

 Broyden mixing:
  rms(total) = 0.12877E+01    rms(broyden)= 0.12876E+01
  rms(prec ) = 0.17832E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2082
  0.7431  0.0448  0.0264  0.0187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.39451296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37658387
  PAW double counting   =     19687.97568476   -19356.37475301
  entropy T*S    EENTRO =        -0.44472253
  eigenvalues    EBANDS =     -2267.86200266
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.44093287 eV

  energy without entropy =     -190.99621034  energy(sigma->0) =     -191.29269203


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8250: real time      2.8257
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8962: real time      2.8969

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1462192E+00  (-0.1287930E+00)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.5500290 magnetization 

 Broyden mixing:
  rms(total) = 0.57795E+00    rms(broyden)= 0.57761E+00
  rms(prec ) = 0.78822E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1835
  0.7869  0.0504  0.0377  0.0178  0.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.71516772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38418883
  PAW double counting   =     19688.23373116   -19356.68016135
  entropy T*S    EENTRO =        -0.40866530
  eigenvalues    EBANDS =     -2267.39142894
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.29471367 eV

  energy without entropy =     -190.88604837  energy(sigma->0) =     -191.15849190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9050: real time      2.9052
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9764: real time      2.9766

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.6073121E-01  (-0.3628066E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5440174 magnetization 

 Broyden mixing:
  rms(total) = 0.13805E+00    rms(broyden)= 0.13778E+00
  rms(prec ) = 0.18506E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1649
  0.7811  0.0630  0.0630  0.0417  0.0230  0.0178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.85714985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38259055
  PAW double counting   =     19688.23182539   -19356.67996448
  entropy T*S    EENTRO =        -0.46522944
  eigenvalues    EBANDS =     -2267.12884429
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23398246 eV

  energy without entropy =     -190.76875302  energy(sigma->0) =     -191.07890598


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9911: real time      2.9915
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0612: real time      3.0616

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.2947610E-02  (-0.1290634E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5564637 magnetization 

 Broyden mixing:
  rms(total) = 0.21798E+00    rms(broyden)= 0.21791E+00
  rms(prec ) = 0.29410E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1576
  0.7549  0.1785  0.0574  0.0177  0.0229  0.0390  0.0327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.71092995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38055732
  PAW double counting   =     19688.09044948   -19356.52358320
  entropy T*S    EENTRO =        -0.45528523
  eigenvalues    EBANDS =     -2267.30092814
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23693007 eV

  energy without entropy =     -190.78164484  energy(sigma->0) =     -191.08516833


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0213
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9661: real time      2.9663
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0368: real time      3.0374

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.6117261E-03  (-0.1085879E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5454464 magnetization 

 Broyden mixing:
  rms(total) = 0.18020E+00    rms(broyden)= 0.18013E+00
  rms(prec ) = 0.23765E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1618
  0.6709  0.3905  0.0670  0.0567  0.0390  0.0177  0.0227  0.0301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.58217616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37739026
  PAW double counting   =     19687.80605113   -19356.22033397
  entropy T*S    EENTRO =        -0.46615269
  eigenvalues    EBANDS =     -2267.43511002
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23754180 eV

  energy without entropy =     -190.77138911  energy(sigma->0) =     -191.08215757


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0221: real time      0.0221
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0058: real time      3.0062
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0778: real time      3.0782

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.2813486E-02  (-0.7064834E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4916813 magnetization 

 Broyden mixing:
  rms(total) = 0.18360E+00    rms(broyden)= 0.18354E+00
  rms(prec ) = 0.24479E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1510
  0.6110  0.4689  0.0767  0.0587  0.0382  0.0382  0.0177  0.0228  0.0270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.31636368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37290550
  PAW double counting   =     19687.33779772   -19355.72131860
  entropy T*S    EENTRO =        -0.47912816
  eigenvalues    EBANDS =     -2267.71141075
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23472831 eV

  energy without entropy =     -190.75560015  energy(sigma->0) =     -191.07501893


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8920: real time      2.9016
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0476: real time      0.0482
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9674: real time      2.9775

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.3770972E-02  (-0.4431989E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5106092 magnetization 

 Broyden mixing:
  rms(total) = 0.74187E-01    rms(broyden)= 0.74102E-01
  rms(prec ) = 0.97199E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1489
  0.4924  0.4924  0.2393  0.0721  0.0545  0.0177  0.0375  0.0342  0.0228  0.0267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.19103415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37194437
  PAW double counting   =     19687.23966984   -19355.61878588
  entropy T*S    EENTRO =        -0.46909618
  eigenvalues    EBANDS =     -2267.84644498
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23095734 eV

  energy without entropy =     -190.76186116  energy(sigma->0) =     -191.07459195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8437: real time      2.8446
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9138: real time      2.9147

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.2240369E-02  (-0.3407581E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4758481 magnetization 

 Broyden mixing:
  rms(total) = 0.15116E+00    rms(broyden)= 0.15113E+00
  rms(prec ) = 0.20109E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2127
  0.7665  0.7665  0.5006  0.0735  0.0549  0.0405  0.0405  0.0177  0.0307  0.0228
  0.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.24366670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37118864
  PAW double counting   =     19687.18614437   -19355.56116945
  entropy T*S    EENTRO =        -0.48624909
  eigenvalues    EBANDS =     -2267.78223514
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23319771 eV

  energy without entropy =     -190.74694862  energy(sigma->0) =     -191.07111468


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9398: real time      2.9411
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0119: real time      3.0131

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.2413872E-02  (-0.2857552E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5123239 magnetization 

 Broyden mixing:
  rms(total) = 0.83763E-01    rms(broyden)= 0.83725E-01
  rms(prec ) = 0.10768E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2122
  0.8357  0.8357  0.5026  0.0707  0.0707  0.0557  0.0397  0.0397  0.0177  0.0303
  0.0228  0.0251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.26498959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37089254
  PAW double counting   =     19687.16865382   -19355.54396723
  entropy T*S    EENTRO =        -0.47067727
  eigenvalues    EBANDS =     -2267.77348577
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23078384 eV

  energy without entropy =     -190.76010656  energy(sigma->0) =     -191.07389141


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9198: real time      2.9267
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9911: real time      2.9980

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.1659774E-02  (-0.1217215E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5097436 magnetization 

 Broyden mixing:
  rms(total) = 0.34048E-01    rms(broyden)= 0.34017E-01
  rms(prec ) = 0.43726E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2602
  1.0374  1.0374  0.4676  0.4676  0.0743  0.0668  0.0559  0.0395  0.0395  0.0177
  0.0304  0.0228  0.0251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.29159297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37057239
  PAW double counting   =     19687.14456840   -19355.52007528
  entropy T*S    EENTRO =        -0.47351580
  eigenvalues    EBANDS =     -2267.74187046
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22912406 eV

  energy without entropy =     -190.75560827  energy(sigma->0) =     -191.07128546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7965: real time      2.7969
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8673: real time      2.8678

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.8036966E-03  (-0.1026479E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4990820 magnetization 

 Broyden mixing:
  rms(total) = 0.70855E-01    rms(broyden)= 0.70841E-01
  rms(prec ) = 0.91579E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2700
  1.1701  1.1701  0.5070  0.5070  0.0735  0.0668  0.0553  0.0553  0.0395  0.0395
  0.0177  0.0304  0.0228  0.0251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.24670877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36929397
  PAW double counting   =     19686.94415791   -19355.31031654
  entropy T*S    EENTRO =        -0.47746934
  eigenvalues    EBANDS =     -2267.79167465
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22992776 eV

  energy without entropy =     -190.75245842  energy(sigma->0) =     -191.07077131


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6300: real time      2.6340
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7017: real time      2.7057

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1013124E-02  (-0.7625126E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5017185 magnetization 

 Broyden mixing:
  rms(total) = 0.26736E-01    rms(broyden)= 0.26705E-01
  rms(prec ) = 0.32185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3487
  1.5908  1.5908  0.5894  0.5894  0.4448  0.0732  0.0710  0.0545  0.0522  0.0395
  0.0395  0.0177  0.0304  0.0228  0.0251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.26840800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36860720
  PAW double counting   =     19686.81731202   -19355.17911845
  entropy T*S    EENTRO =        -0.47632342
  eigenvalues    EBANDS =     -2267.77377363
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22891464 eV

  energy without entropy =     -190.75259121  energy(sigma->0) =     -191.07014016


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9425: real time      2.9937
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0139: real time      3.0651

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.1577768E-02  (-0.1483233E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4983544 magnetization 

 Broyden mixing:
  rms(total) = 0.93133E-01    rms(broyden)= 0.93120E-01
  rms(prec ) = 0.12201E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3607
  1.7869  1.7869  0.6295  0.6295  0.4662  0.0735  0.0706  0.0177  0.0228  0.0251
  0.0304  0.0395  0.0395  0.0547  0.0495  0.0495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.27175144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36738835
  PAW double counting   =     19686.45739455   -19354.80988624
  entropy T*S    EENTRO =        -0.47672459
  eigenvalues    EBANDS =     -2267.77970268
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23049240 eV

  energy without entropy =     -190.75376781  energy(sigma->0) =     -191.07158421


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6752: real time      2.6885
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7455: real time      2.7588

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.1799423E-02  (-0.1158289E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4991724 magnetization 

 Broyden mixing:
  rms(total) = 0.29767E-01    rms(broyden)= 0.29739E-01
  rms(prec ) = 0.39511E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4189
  2.5075  1.6599  0.7620  0.7620  0.4760  0.4760  0.0729  0.0714  0.0177  0.0228
  0.0251  0.0304  0.0395  0.0395  0.0542  0.0530  0.0510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.27863936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36675536
  PAW double counting   =     19686.21010538   -19354.55706636
  entropy T*S    EENTRO =        -0.47672424
  eigenvalues    EBANDS =     -2267.77591342
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22869298 eV

  energy without entropy =     -190.75196874  energy(sigma->0) =     -191.06978490


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.5824: real time      2.5825
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6528: real time      2.6529

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.8540347E-04  (-0.3489505E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5056746 magnetization 

 Broyden mixing:
  rms(total) = 0.15745E-01    rms(broyden)= 0.15735E-01
  rms(prec ) = 0.20365E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4765
  3.5450  1.3793  0.8173  0.8173  0.5471  0.5471  0.4466  0.0730  0.0713  0.0177
  0.0228  0.0251  0.0304  0.0395  0.0395  0.0543  0.0527  0.0512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.32460172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36708969
  PAW double counting   =     19685.72641486   -19354.07170183
  entropy T*S    EENTRO =        -0.47577916
  eigenvalues    EBANDS =     -2267.73298987
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22877838 eV

  energy without entropy =     -190.75299922  energy(sigma->0) =     -191.07018533


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0209
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.9661: real time      1.9662
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0367: real time      2.0368

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.5283684E-04  (-0.1085481E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5036102 magnetization 

 Broyden mixing:
  rms(total) = 0.15706E-01    rms(broyden)= 0.15701E-01
  rms(prec ) = 0.20423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5242
  4.0004  1.3773  0.9414  0.9414  0.6455  0.6455  0.4658  0.4658  0.0730  0.0713
  0.0177  0.0228  0.0251  0.0304  0.0395  0.0395  0.0543  0.0527  0.0512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.33850895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36706182
  PAW double counting   =     19685.30778166   -19353.64937155
  entropy T*S    EENTRO =        -0.47670047
  eigenvalues    EBANDS =     -2267.72188339
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22883122 eV

  energy without entropy =     -190.75213075  energy(sigma->0) =     -191.06993106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7564: real time      1.7568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8278: real time      1.8282

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.3646423E-04  (-0.3579693E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5062527 magnetization 

 Broyden mixing:
  rms(total) = 0.10081E-01    rms(broyden)= 0.10075E-01
  rms(prec ) = 0.12968E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5704
  4.3519  1.2943  1.1882  1.1882  0.7321  0.7321  0.5177  0.5177  0.4084  0.0730
  0.0713  0.0177  0.0228  0.0251  0.0304  0.0395  0.0395  0.0543  0.0527  0.0512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.37591209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36777919
  PAW double counting   =     19684.92158178   -19353.26414485
  entropy T*S    EENTRO =        -0.47613253
  eigenvalues    EBANDS =     -2267.68475592
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22879476 eV

  energy without entropy =     -190.75266223  energy(sigma->0) =     -191.07008391


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0046: real time      0.0045
     EDDAV:  cpu time      1.7557: real time      1.7560
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8263: real time      1.8265

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.9927731E-05  (-0.3339995E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5077854 magnetization 

 Broyden mixing:
  rms(total) = 0.73493E-02    rms(broyden)= 0.73429E-02
  rms(prec ) = 0.10155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6024
  4.4230  1.3446  1.3446  1.3352  0.8290  0.8290  0.5711  0.5711  0.5236  0.4021
  0.0730  0.0713  0.0177  0.0228  0.0251  0.0304  0.0395  0.0395  0.0543  0.0527
  0.0512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.39911520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36837563
  PAW double counting   =     19684.63212693   -19352.97652856
  entropy T*S    EENTRO =        -0.47573292
  eigenvalues    EBANDS =     -2267.66070037
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22878483 eV

  energy without entropy =     -190.75305191  energy(sigma->0) =     -191.07020719


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6245: real time      1.6246
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6960: real time      1.6961

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.8211224E-05  (-0.1421599E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5079860 magnetization 

 Broyden mixing:
  rms(total) = 0.34009E-02    rms(broyden)= 0.33933E-02
  rms(prec ) = 0.41245E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  4.4896  1.6620  1.6620  1.1869  0.8933  0.8933  0.6653  0.6653  0.5050  0.5050
  0.3728  0.0730  0.0713  0.0177  0.0228  0.0251  0.0304  0.0395  0.0395  0.0543
  0.0527  0.0512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.40101895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36855924
  PAW double counting   =     19684.46529913   -19352.81043472
  entropy T*S    EENTRO =        -0.47569326
  eigenvalues    EBANDS =     -2267.65827771
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22877662 eV

  energy without entropy =     -190.75308336  energy(sigma->0) =     -191.07021220


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6276: real time      1.6281
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6533: real time      1.6537

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2773148E-05  (-0.6511164E-05)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5079860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4789.89010156
  -Hartree energ DENC   =    -12007.40778804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36879090
  PAW double counting   =     19684.37081799   -19352.71772449
  entropy T*S    EENTRO =        -0.47543723
  eigenvalues    EBANDS =     -2267.65022263
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22877385 eV

  energy without entropy =     -190.75333662  energy(sigma->0) =     -191.07029477


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8629       2 -81.8585       3 -81.8166       4 -81.8626       5 -81.8574
       6 -81.8122       7 -81.7608       8 -81.7642       9 -81.8380      10 -81.7604
      11 -81.7646      12 -81.8395      13 -88.5486      14 -88.5816      15 -89.6454
      16 -88.5588      17 -88.5967      18 -89.6567      19 -88.5406      20 -88.6444
      21 -89.5559      22 -88.5364      23 -88.6460      24 -89.5481      25 -89.1490
      26 -88.9457      27 -88.7457      28 -89.1430      29 -88.9505      30 -88.7455
 
 
 
 E-fermi :   2.5998     XC(G=0):  -6.7771     alpha+bet : -7.7536

 Fermi energy:         2.5997546013

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6236      2.00000
      2     -32.6197      2.00000
      3     -32.6062      2.00000
      4     -32.5773      2.00000
      5     -32.5122      2.00000
      6     -32.5114      2.00000
      7     -32.3371      2.00000
      8     -32.3084      2.00000
      9     -32.3007      2.00000
     10     -32.2961      2.00000
     11     -32.2338      2.00000
     12     -32.1922      2.00000
     13     -16.0756      2.00000
     14     -15.9947      2.00000
     15     -15.9727      2.00000
     16     -15.9200      2.00000
     17     -15.7746      2.00000
     18     -15.7278      2.00000
     19     -15.7264      2.00000
     20     -15.7087      2.00000
     21     -15.6601      2.00000
     22     -15.6570      2.00000
     23     -15.6274      2.00000
     24     -15.5840      2.00000
     25     -15.5565      2.00000
     26     -15.5301      2.00000
     27     -15.5043      2.00000
     28     -15.4511      2.00000
     29     -15.4304      2.00000
     30     -15.4268      2.00000
     31     -15.4052      2.00000
     32     -15.4007      2.00000
     33     -15.3177      2.00000
     34     -15.3127      2.00000
     35     -15.3013      2.00000
     36     -15.2736      2.00000
     37     -15.2441      2.00000
     38     -15.2293      2.00000
     39     -15.2163      2.00000
     40     -15.2066      2.00000
     41     -15.1800      2.00000
     42     -15.1586      2.00000
     43     -15.1547      2.00000
     44     -15.0950      2.00000
     45     -15.0426      2.00000
     46     -14.9948      2.00000
     47     -14.9919      2.00000
     48     -14.8458      2.00000
     49     -10.5769      2.00000
     50     -10.3771      2.00000
     51     -10.2828      2.00000
     52     -10.2125      2.00000
     53      -9.9941      2.00000
     54      -9.8690      2.00000
     55      -9.6915      2.00000
     56      -9.6802      2.00000
     57      -9.6709      2.00000
     58      -9.5439      2.00000
     59      -9.5073      2.00000
     60      -9.2929      2.00000
     61      -9.2830      2.00000
     62      -9.2693      2.00000
     63      -9.1364      2.00000
     64      -9.1160      2.00000
     65      -8.9135      2.00000
     66      -8.8545      2.00000
     67      -2.4682      2.00000
     68      -2.4549      2.00000
     69      -2.2607      2.00000
     70      -2.1620      2.00000
     71      -2.0782      2.00000
     72      -1.9228      2.00000
     73      -1.7957      2.00000
     74      -1.7069      2.00000
     75      -1.6958      2.00000
     76      -1.6496      2.00000
     77      -1.4905      2.00000
     78      -1.4482      2.00000
     79      -1.3236      2.00000
     80      -1.1573      2.00000
     81      -1.1561      2.00000
     82      -1.1207      2.00000
     83      -1.0942      2.00000
     84      -0.9930      2.00000
     85      -0.9597      2.00000
     86      -0.9460      2.00000
     87      -0.8263      2.00000
     88      -0.7372      2.00000
     89      -0.7260      2.00000
     90      -0.6933      2.00000
     91      -0.6273      2.00000
     92      -0.5842      2.00000
     93      -0.5354      2.00000
     94      -0.4571      2.00000
     95      -0.4338      2.00000
     96      -0.3905      2.00000
     97      -0.3410      2.00000
     98      -0.2516      2.00000
     99      -0.2127      2.00000
    100      -0.1722      2.00000
    101      -0.1360      2.00000
    102      -0.0958      2.00000
    103       0.0715      2.00000
    104       0.0920      2.00000
    105       0.1098      2.00000
    106       0.1189      2.00000
    107       0.1718      2.00000
    108       0.1755      2.00000
    109       0.2165      2.00000
    110       0.2473      2.00000
    111       0.3164      2.00000
    112       0.3611      2.00000
    113       0.4294      2.00000
    114       0.4641      2.00000
    115       0.5519      2.00000
    116       0.6181      2.00000
    117       0.7683      2.00000
    118       0.7974      2.00000
    119       1.1637      2.00000
    120       1.2251      2.00000
    121       2.3011      2.05592
    122       2.5455      1.44079
    123       2.5499      1.40742
    124       2.5962      1.03048
    125       2.6083      0.92802
    126       2.6411      0.65830
    127       2.6562      0.54288
    128       2.6588      0.52389
    129       2.6600      0.51487
    130       2.6645      0.48255
    131       2.6898      0.31716
    132       2.6959      0.28155
    133       2.6961      0.28021
    134       2.7031      0.24154
    135       2.7048      0.23268
    136       2.7106      0.20331
    137       2.7159      0.17746
    138       2.7206      0.15603
    139       2.7272      0.12805
    140       2.7281      0.12444
    141       2.7399      0.07960
    142       2.7410      0.07581
    143       2.7464      0.05811
    144       2.7489      0.05028
    145       2.7538      0.03595
    146       2.7613      0.01609
    147       2.7656      0.00575
    148       2.7673      0.00186
    149       2.7751     -0.01428
    150       2.7781     -0.01993
    151       2.7817     -0.02604
    152       2.7854     -0.03205

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6225      2.00000
      2     -32.6198      2.00000
      3     -32.6027      2.00000
      4     -32.5820      2.00000
      5     -32.5122      2.00000
      6     -32.5114      2.00000
      7     -32.3324      2.00000
      8     -32.3109      2.00000
      9     -32.3027      2.00000
     10     -32.2968      2.00000
     11     -32.2280      2.00000
     12     -32.1983      2.00000
     13     -16.0628      2.00000
     14     -16.0081      2.00000
     15     -15.9595      2.00000
     16     -15.9308      2.00000
     17     -15.7574      2.00000
     18     -15.7160      2.00000
     19     -15.7079      2.00000
     20     -15.6984      2.00000
     21     -15.6638      2.00000
     22     -15.6107      2.00000
     23     -15.5944      2.00000
     24     -15.5896      2.00000
     25     -15.5530      2.00000
     26     -15.5336      2.00000
     27     -15.5119      2.00000
     28     -15.4490      2.00000
     29     -15.4338      2.00000
     30     -15.4296      2.00000
     31     -15.4003      2.00000
     32     -15.3827      2.00000
     33     -15.3363      2.00000
     34     -15.3154      2.00000
     35     -15.2884      2.00000
     36     -15.2785      2.00000
     37     -15.2447      2.00000
     38     -15.2365      2.00000
     39     -15.2250      2.00000
     40     -15.2205      2.00000
     41     -15.1973      2.00000
     42     -15.1682      2.00000
     43     -15.1342      2.00000
     44     -15.1066      2.00000
     45     -15.0670      2.00000
     46     -15.0311      2.00000
     47     -14.9918      2.00000
     48     -14.9023      2.00000
     49     -10.5057      2.00000
     50     -10.3714      2.00000
     51     -10.2607      2.00000
     52     -10.2132      2.00000
     53      -9.9685      2.00000
     54      -9.8817      2.00000
     55      -9.6958      2.00000
     56      -9.6715      2.00000
     57      -9.6442      2.00000
     58      -9.5200      2.00000
     59      -9.4661      2.00000
     60      -9.3335      2.00000
     61      -9.2895      2.00000
     62      -9.2794      2.00000
     63      -9.1615      2.00000
     64      -9.1472      2.00000
     65      -8.9333      2.00000
     66      -8.8940      2.00000
     67      -2.5172      2.00000
     68      -2.4736      2.00000
     69      -2.1882      2.00000
     70      -2.1482      2.00000
     71      -2.0772      2.00000
     72      -1.8869      2.00000
     73      -1.8472      2.00000
     74      -1.7660      2.00000
     75      -1.6823      2.00000
     76      -1.6514      2.00000
     77      -1.4997      2.00000
     78      -1.4338      2.00000
     79      -1.2981      2.00000
     80      -1.2680      2.00000
     81      -1.1775      2.00000
     82      -1.1497      2.00000
     83      -1.1205      2.00000
     84      -1.0756      2.00000
     85      -0.9378      2.00000
     86      -0.8831      2.00000
     87      -0.7814      2.00000
     88      -0.7742      2.00000
     89      -0.7161      2.00000
     90      -0.7146      2.00000
     91      -0.6668      2.00000
     92      -0.6198      2.00000
     93      -0.5284      2.00000
     94      -0.5044      2.00000
     95      -0.3826      2.00000
     96      -0.3715      2.00000
     97      -0.2926      2.00000
     98      -0.2307      2.00000
     99      -0.2121      2.00000
    100      -0.1708      2.00000
    101      -0.0963      2.00000
    102      -0.0858      2.00000
    103      -0.0328      2.00000
    104      -0.0048      2.00000
    105       0.0904      2.00000
    106       0.1022      2.00000
    107       0.1261      2.00000
    108       0.1887      2.00000
    109       0.2220      2.00000
    110       0.2941      2.00000
    111       0.3104      2.00000
    112       0.4039      2.00000
    113       0.4794      2.00000
    114       0.5440      2.00000
    115       0.6703      2.00000
    116       0.6801      2.00000
    117       0.7569      2.00000
    118       0.8522      2.00000
    119       1.1130      2.00000
    120       1.1858      2.00000
    121       2.3946      2.05522
    122       2.5273      1.57097
    123       2.5438      1.45351
    124       2.6125      0.89212
    125       2.6163      0.86070
    126       2.6373      0.68868
    127       2.6504      0.58607
    128       2.6536      0.56194
    129       2.6585      0.52605
    130       2.6741      0.41672
    131       2.6875      0.33103
    132       2.6920      0.30394
    133       2.7018      0.24844
    134       2.7029      0.24268
    135       2.7091      0.21065
    136       2.7116      0.19831
    137       2.7162      0.17646
    138       2.7228      0.14658
    139       2.7230      0.14574
    140       2.7273      0.12744
    141       2.7375      0.08823
    142       2.7396      0.08079
    143       2.7462      0.05879
    144       2.7492      0.04944
    145       2.7502      0.04636
    146       2.7525      0.03979
    147       2.7636      0.01037
    148       2.7654      0.00606
    149       2.7692     -0.00226
    150       2.7701     -0.00417
    151       2.7762     -0.01638
    152       2.7866     -0.03380

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6213      2.00000
      2     -32.6199      2.00000
      3     -32.5938      2.00000
      4     -32.5917      2.00000
      5     -32.5121      2.00000
      6     -32.5113      2.00000
      7     -32.3232      2.00000
      8     -32.3187      2.00000
      9     -32.3040      2.00000
     10     -32.2971      2.00000
     11     -32.2157      2.00000
     12     -32.2106      2.00000
     13     -16.0385      2.00000
     14     -16.0326      2.00000
     15     -15.9461      2.00000
     16     -15.9399      2.00000
     17     -15.7285      2.00000
     18     -15.7273      2.00000
     19     -15.6871      2.00000
     20     -15.6857      2.00000
     21     -15.6157      2.00000
     22     -15.6148      2.00000
     23     -15.5980      2.00000
     24     -15.5968      2.00000
     25     -15.5282      2.00000
     26     -15.5269      2.00000
     27     -15.4558      2.00000
     28     -15.4552      2.00000
     29     -15.4357      2.00000
     30     -15.4355      2.00000
     31     -15.3933      2.00000
     32     -15.3918      2.00000
     33     -15.3367      2.00000
     34     -15.3339      2.00000
     35     -15.2863      2.00000
     36     -15.2838      2.00000
     37     -15.2481      2.00000
     38     -15.2463      2.00000
     39     -15.2306      2.00000
     40     -15.2246      2.00000
     41     -15.1932      2.00000
     42     -15.1892      2.00000
     43     -15.1250      2.00000
     44     -15.1223      2.00000
     45     -15.0910      2.00000
     46     -15.0892      2.00000
     47     -14.9713      2.00000
     48     -14.9692      2.00000
     49     -10.3993      2.00000
     50     -10.3968      2.00000
     51     -10.2307      2.00000
     52     -10.2242      2.00000
     53      -9.9148      2.00000
     54      -9.9117      2.00000
     55      -9.6983      2.00000
     56      -9.6934      2.00000
     57      -9.5407      2.00000
     58      -9.5363      2.00000
     59      -9.4158      2.00000
     60      -9.4125      2.00000
     61      -9.2462      2.00000
     62      -9.2402      2.00000
     63      -9.2344      2.00000
     64      -9.2301      2.00000
     65      -8.9393      2.00000
     66      -8.9378      2.00000
     67      -2.5216      2.00000
     68      -2.5168      2.00000
     69      -2.1211      2.00000
     70      -2.1161      2.00000
     71      -2.0144      2.00000
     72      -2.0079      2.00000
     73      -1.8582      2.00000
     74      -1.8493      2.00000
     75      -1.5974      2.00000
     76      -1.5911      2.00000
     77      -1.5232      2.00000
     78      -1.5218      2.00000
     79      -1.3297      2.00000
     80      -1.3272      2.00000
     81      -1.1781      2.00000
     82      -1.1746      2.00000
     83      -1.0903      2.00000
     84      -1.0840      2.00000
     85      -0.9375      2.00000
     86      -0.9335      2.00000
     87      -0.8561      2.00000
     88      -0.8501      2.00000
     89      -0.6759      2.00000
     90      -0.6690      2.00000
     91      -0.6237      2.00000
     92      -0.6211      2.00000
     93      -0.5137      2.00000
     94      -0.5035      2.00000
     95      -0.3729      2.00000
     96      -0.3723      2.00000
     97      -0.2857      2.00000
     98      -0.2792      2.00000
     99      -0.1662      2.00000
    100      -0.1617      2.00000
    101      -0.0879      2.00000
    102      -0.0837      2.00000
    103      -0.0279      2.00000
    104      -0.0226      2.00000
    105       0.0583      2.00000
    106       0.0630      2.00000
    107       0.1598      2.00000
    108       0.1661      2.00000
    109       0.2253      2.00000
    110       0.2311      2.00000
    111       0.3923      2.00000
    112       0.4003      2.00000
    113       0.5624      2.00000
    114       0.5650      2.00000
    115       0.7283      2.00000
    116       0.7294      2.00000
    117       0.8363      2.00000
    118       0.8374      2.00000
    119       1.1131      2.00000
    120       1.1187      2.00000
    121       2.4874      1.80401
    122       2.4914      1.78414
    123       2.5832      1.13997
    124       2.5848      1.12602
    125       2.6323      0.72854
    126       2.6335      0.71887
    127       2.6490      0.59697
    128       2.6495      0.59327
    129       2.6681      0.45707
    130       2.6692      0.44956
    131       2.6799      0.37835
    132       2.6802      0.37647
    133       2.6982      0.26858
    134       2.6986      0.26593
    135       2.7037      0.23861
    136       2.7045      0.23441
    137       2.7215      0.15230
    138       2.7219      0.15047
    139       2.7343      0.10002
    140       2.7350      0.09756
    141       2.7390      0.08288
    142       2.7398      0.08025
    143       2.7439      0.06607
    144       2.7446      0.06375
    145       2.7523      0.04008
    146       2.7529      0.03836
    147       2.7573      0.02643
    148       2.7574      0.02594
    149       2.7636      0.01049
    150       2.7636      0.01042
    151       2.7780     -0.01969
    152       2.7781     -0.01980

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6236      2.00000
      2     -32.6197      2.00000
      3     -32.6061      2.00000
      4     -32.5774      2.00000
      5     -32.5121      2.00000
      6     -32.5114      2.00000
      7     -32.3370      2.00000
      8     -32.3085      2.00000
      9     -32.3006      2.00000
     10     -32.2962      2.00000
     11     -32.2339      2.00000
     12     -32.1922      2.00000
     13     -16.0758      2.00000
     14     -15.9944      2.00000
     15     -15.9720      2.00000
     16     -15.9193      2.00000
     17     -15.7512      2.00000
     18     -15.7454      2.00000
     19     -15.7163      2.00000
     20     -15.7114      2.00000
     21     -15.6984      2.00000
     22     -15.6404      2.00000
     23     -15.6399      2.00000
     24     -15.5961      2.00000
     25     -15.5194      2.00000
     26     -15.5159      2.00000
     27     -15.4891      2.00000
     28     -15.4597      2.00000
     29     -15.4450      2.00000
     30     -15.4286      2.00000
     31     -15.4260      2.00000
     32     -15.4069      2.00000
     33     -15.3441      2.00000
     34     -15.2929      2.00000
     35     -15.2848      2.00000
     36     -15.2733      2.00000
     37     -15.2376      2.00000
     38     -15.2315      2.00000
     39     -15.2149      2.00000
     40     -15.2062      2.00000
     41     -15.1791      2.00000
     42     -15.1595      2.00000
     43     -15.1375      2.00000
     44     -15.1006      2.00000
     45     -15.0252      2.00000
     46     -15.0130      2.00000
     47     -15.0021      2.00000
     48     -14.8459      2.00000
     49     -10.5464      2.00000
     50     -10.4099      2.00000
     51     -10.2910      2.00000
     52     -10.2103      2.00000
     53     -10.0005      2.00000
     54      -9.8611      2.00000
     55      -9.7386      2.00000
     56      -9.6858      2.00000
     57      -9.5967      2.00000
     58      -9.5726      2.00000
     59      -9.4632      2.00000
     60      -9.3061      2.00000
     61      -9.2963      2.00000
     62      -9.2689      2.00000
     63      -9.1571      2.00000
     64      -9.0980      2.00000
     65      -8.9066      2.00000
     66      -8.8630      2.00000
     67      -2.4706      2.00000
     68      -2.4549      2.00000
     69      -2.2523      2.00000
     70      -2.1606      2.00000
     71      -2.0553      2.00000
     72      -1.9337      2.00000
     73      -1.8026      2.00000
     74      -1.7875      2.00000
     75      -1.6458      2.00000
     76      -1.5442      2.00000
     77      -1.4686      2.00000
     78      -1.4053      2.00000
     79      -1.3743      2.00000
     80      -1.3298      2.00000
     81      -1.1529      2.00000
     82      -1.1040      2.00000
     83      -1.0692      2.00000
     84      -1.0650      2.00000
     85      -1.0134      2.00000
     86      -0.9314      2.00000
     87      -0.7991      2.00000
     88      -0.7610      2.00000
     89      -0.7255      2.00000
     90      -0.6259      2.00000
     91      -0.6222      2.00000
     92      -0.5939      2.00000
     93      -0.5187      2.00000
     94      -0.5050      2.00000
     95      -0.3593      2.00000
     96      -0.3417      2.00000
     97      -0.3126      2.00000
     98      -0.2683      2.00000
     99      -0.2085      2.00000
    100      -0.1671      2.00000
    101      -0.1146      2.00000
    102      -0.0100      2.00000
    103       0.0232      2.00000
    104       0.0379      2.00000
    105       0.1068      2.00000
    106       0.1073      2.00000
    107       0.1939      2.00000
    108       0.2033      2.00000
    109       0.2075      2.00000
    110       0.2495      2.00000
    111       0.2834      2.00000
    112       0.2903      2.00000
    113       0.4156      2.00000
    114       0.4955      2.00000
    115       0.5520      2.00000
    116       0.6481      2.00000
    117       0.7764      2.00000
    118       0.7807      2.00000
    119       1.1800      2.00000
    120       1.1927      2.00000
    121       2.3012      2.05594
    122       2.5444      1.44939
    123       2.5475      1.42555
    124       2.5974      1.02003
    125       2.6103      0.91075
    126       2.6469      0.61342
    127       2.6538      0.56064
    128       2.6592      0.52043
    129       2.6620      0.50025
    130       2.6807      0.37293
    131       2.6830      0.35853
    132       2.6912      0.30841
    133       2.6957      0.28257
    134       2.6983      0.26795
    135       2.7106      0.20307
    136       2.7114      0.19902
    137       2.7166      0.17451
    138       2.7178      0.16903
    139       2.7270      0.12863
    140       2.7355      0.09567
    141       2.7360      0.09379
    142       2.7402      0.07882
    143       2.7465      0.05779
    144       2.7514      0.04289
    145       2.7547      0.03345
    146       2.7597      0.02014
    147       2.7658      0.00529
    148       2.7680      0.00036
    149       2.7746     -0.01333
    150       2.7777     -0.01914
    151       2.7800     -0.02323
    152       2.7888     -0.03689

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6224      2.00000
      2     -32.6198      2.00000
      3     -32.6027      2.00000
      4     -32.5820      2.00000
      5     -32.5121      2.00000
      6     -32.5114      2.00000
      7     -32.3324      2.00000
      8     -32.3109      2.00000
      9     -32.3027      2.00000
     10     -32.2968      2.00000
     11     -32.2280      2.00000
     12     -32.1982      2.00000
     13     -16.0629      2.00000
     14     -16.0081      2.00000
     15     -15.9583      2.00000
     16     -15.9305      2.00000
     17     -15.7416      2.00000
     18     -15.7349      2.00000
     19     -15.7085      2.00000
     20     -15.6843      2.00000
     21     -15.6551      2.00000
     22     -15.6419      2.00000
     23     -15.6119      2.00000
     24     -15.5844      2.00000
     25     -15.5595      2.00000
     26     -15.5118      2.00000
     27     -15.4978      2.00000
     28     -15.4405      2.00000
     29     -15.4386      2.00000
     30     -15.4256      2.00000
     31     -15.4207      2.00000
     32     -15.3878      2.00000
     33     -15.3326      2.00000
     34     -15.3257      2.00000
     35     -15.2814      2.00000
     36     -15.2693      2.00000
     37     -15.2455      2.00000
     38     -15.2372      2.00000
     39     -15.2211      2.00000
     40     -15.2122      2.00000
     41     -15.1969      2.00000
     42     -15.1738      2.00000
     43     -15.1207      2.00000
     44     -15.1114      2.00000
     45     -15.0634      2.00000
     46     -15.0441      2.00000
     47     -14.9950      2.00000
     48     -14.9022      2.00000
     49     -10.4857      2.00000
     50     -10.3892      2.00000
     51     -10.2653      2.00000
     52     -10.2118      2.00000
     53      -9.9745      2.00000
     54      -9.8878      2.00000
     55      -9.7065      2.00000
     56      -9.6853      2.00000
     57      -9.5896      2.00000
     58      -9.5529      2.00000
     59      -9.4104      2.00000
     60      -9.3498      2.00000
     61      -9.3172      2.00000
     62      -9.2763      2.00000
     63      -9.1770      2.00000
     64      -9.1270      2.00000
     65      -8.9299      2.00000
     66      -8.9009      2.00000
     67      -2.5106      2.00000
     68      -2.4821      2.00000
     69      -2.1755      2.00000
     70      -2.1508      2.00000
     71      -2.0650      2.00000
     72      -1.8917      2.00000
     73      -1.8517      2.00000
     74      -1.8243      2.00000
     75      -1.6849      2.00000
     76      -1.5589      2.00000
     77      -1.4949      2.00000
     78      -1.3952      2.00000
     79      -1.3218      2.00000
     80      -1.3136      2.00000
     81      -1.2130      2.00000
     82      -1.1983      2.00000
     83      -1.0531      2.00000
     84      -1.0144      2.00000
     85      -1.0014      2.00000
     86      -0.9530      2.00000
     87      -0.8134      2.00000
     88      -0.7708      2.00000
     89      -0.7285      2.00000
     90      -0.6860      2.00000
     91      -0.6244      2.00000
     92      -0.6139      2.00000
     93      -0.5138      2.00000
     94      -0.4970      2.00000
     95      -0.3626      2.00000
     96      -0.3125      2.00000
     97      -0.3031      2.00000
     98      -0.2736      2.00000
     99      -0.2031      2.00000
    100      -0.1848      2.00000
    101      -0.1768      2.00000
    102      -0.0748      2.00000
    103       0.0146      2.00000
    104       0.0539      2.00000
    105       0.0698      2.00000
    106       0.1265      2.00000
    107       0.1619      2.00000
    108       0.2266      2.00000
    109       0.2424      2.00000
    110       0.2685      2.00000
    111       0.2904      2.00000
    112       0.3483      2.00000
    113       0.4650      2.00000
    114       0.4773      2.00000
    115       0.6769      2.00000
    116       0.6854      2.00000
    117       0.7637      2.00000
    118       0.8506      2.00000
    119       1.1421      2.00000
    120       1.1812      2.00000
    121       2.3953      2.05458
    122       2.5300      1.55247
    123       2.5422      1.46560
    124       2.6073      0.93642
    125       2.6181      0.84552
    126       2.6359      0.69958
    127       2.6526      0.56973
    128       2.6594      0.51952
    129       2.6596      0.51748
    130       2.6838      0.35381
    131       2.6850      0.34595
    132       2.6911      0.30895
    133       2.6971      0.27480
    134       2.7057      0.22814
    135       2.7066      0.22314
    136       2.7120      0.19619
    137       2.7165      0.17471
    138       2.7240      0.14153
    139       2.7248      0.13808
    140       2.7325      0.10705
    141       2.7343      0.10020
    142       2.7412      0.07527
    143       2.7455      0.06090
    144       2.7484      0.05184
    145       2.7529      0.03842
    146       2.7554      0.03138
    147       2.7597      0.02004
    148       2.7619      0.01450
    149       2.7685     -0.00072
    150       2.7729     -0.00992
    151       2.7762     -0.01644
    152       2.7833     -0.02871

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6213      2.00000
      2     -32.6199      2.00000
      3     -32.5938      2.00000
      4     -32.5917      2.00000
      5     -32.5120      2.00000
      6     -32.5113      2.00000
      7     -32.3232      2.00000
      8     -32.3186      2.00000
      9     -32.3040      2.00000
     10     -32.2971      2.00000
     11     -32.2157      2.00000
     12     -32.2106      2.00000
     13     -16.0384      2.00000
     14     -16.0326      2.00000
     15     -15.9456      2.00000
     16     -15.9394      2.00000
     17     -15.7266      2.00000
     18     -15.7253      2.00000
     19     -15.6834      2.00000
     20     -15.6817      2.00000
     21     -15.6227      2.00000
     22     -15.6218      2.00000
     23     -15.5958      2.00000
     24     -15.5937      2.00000
     25     -15.5447      2.00000
     26     -15.5440      2.00000
     27     -15.4463      2.00000
     28     -15.4454      2.00000
     29     -15.4327      2.00000
     30     -15.4324      2.00000
     31     -15.3983      2.00000
     32     -15.3962      2.00000
     33     -15.3218      2.00000
     34     -15.3195      2.00000
     35     -15.2853      2.00000
     36     -15.2833      2.00000
     37     -15.2494      2.00000
     38     -15.2490      2.00000
     39     -15.2309      2.00000
     40     -15.2271      2.00000
     41     -15.1984      2.00000
     42     -15.1943      2.00000
     43     -15.1202      2.00000
     44     -15.1179      2.00000
     45     -15.0948      2.00000
     46     -15.0923      2.00000
     47     -14.9725      2.00000
     48     -14.9703      2.00000
     49     -10.3978      2.00000
     50     -10.3954      2.00000
     51     -10.2312      2.00000
     52     -10.2246      2.00000
     53      -9.9188      2.00000
     54      -9.9157      2.00000
     55      -9.6991      2.00000
     56      -9.6941      2.00000
     57      -9.5346      2.00000
     58      -9.5302      2.00000
     59      -9.4055      2.00000
     60      -9.4019      2.00000
     61      -9.2944      2.00000
     62      -9.2882      2.00000
     63      -9.1965      2.00000
     64      -9.1911      2.00000
     65      -8.9423      2.00000
     66      -8.9410      2.00000
     67      -2.5217      2.00000
     68      -2.5172      2.00000
     69      -2.1401      2.00000
     70      -2.1350      2.00000
     71      -1.9977      2.00000
     72      -1.9918      2.00000
     73      -1.8500      2.00000
     74      -1.8409      2.00000
     75      -1.6289      2.00000
     76      -1.6214      2.00000
     77      -1.4591      2.00000
     78      -1.4548      2.00000
     79      -1.3575      2.00000
     80      -1.3525      2.00000
     81      -1.2082      2.00000
     82      -1.2063      2.00000
     83      -0.9988      2.00000
     84      -0.9952      2.00000
     85      -0.9573      2.00000
     86      -0.9528      2.00000
     87      -0.9088      2.00000
     88      -0.9029      2.00000
     89      -0.7680      2.00000
     90      -0.7627      2.00000
     91      -0.5611      2.00000
     92      -0.5581      2.00000
     93      -0.4533      2.00000
     94      -0.4447      2.00000
     95      -0.4219      2.00000
     96      -0.4152      2.00000
     97      -0.2386      2.00000
     98      -0.2306      2.00000
     99      -0.2058      2.00000
    100      -0.2026      2.00000
    101      -0.0998      2.00000
    102      -0.0943      2.00000
    103      -0.0030      2.00000
    104       0.0015      2.00000
    105       0.0725      2.00000
    106       0.0781      2.00000
    107       0.1085      2.00000
    108       0.1143      2.00000
    109       0.3080      2.00000
    110       0.3155      2.00000
    111       0.3948      2.00000
    112       0.3981      2.00000
    113       0.4866      2.00000
    114       0.4898      2.00000
    115       0.7329      2.00000
    116       0.7368      2.00000
    117       0.8467      2.00000
    118       0.8474      2.00000
    119       1.1207      2.00000
    120       1.1260      2.00000
    121       2.4907      1.78811
    122       2.4947      1.76707
    123       2.5794      1.17094
    124       2.5813      1.15568
    125       2.6341      0.71437
    126       2.6355      0.70268
    127       2.6485      0.60044
    128       2.6495      0.59298
    129       2.6672      0.46365
    130       2.6679      0.45848
    131       2.6802      0.37674
    132       2.6808      0.37269
    133       2.7002      0.25763
    134       2.7012      0.25216
    135       2.7037      0.23839
    136       2.7044      0.23482
    137       2.7242      0.14048
    138       2.7248      0.13788
    139       2.7326      0.10634
    140       2.7337      0.10216
    141       2.7422      0.07193
    142       2.7428      0.06993
    143       2.7469      0.05666
    144       2.7474      0.05498
    145       2.7502      0.04649
    146       2.7508      0.04474
    147       2.7566      0.02807
    148       2.7568      0.02753
    149       2.7653      0.00631
    150       2.7654      0.00607
    151       2.7782     -0.02008
    152       2.7787     -0.02092


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.372 -18.247   0.062  -0.119   0.047  -0.039   0.072  -0.029
-18.247   9.381  -0.030   0.057  -0.022   0.023  -0.044   0.017
  0.062  -0.030  13.398  -0.000   0.002  -6.389   0.000  -0.001
 -0.119   0.057  -0.000  13.389  -0.000   0.000  -6.370  -0.002
  0.047  -0.022   0.002  -0.000  13.387  -0.001  -0.002  -6.374
 -0.039   0.023  -6.389   0.000  -0.001  14.263   0.001   0.003
  0.072  -0.044   0.000  -6.370  -0.002   0.001  14.246   0.002
 -0.029   0.017  -0.001  -0.002  -6.374   0.003   0.002  14.246
  0.003   0.000   0.017  -0.001   0.018  -0.008   0.000  -0.010
  0.001   0.000  -0.036   0.020  -0.001   0.016  -0.010   0.000
 -0.000   0.000  -0.011  -0.046  -0.010   0.006   0.020   0.004
 -0.000   0.000  -0.001   0.014  -0.038   0.000  -0.007   0.016
 -0.004   0.001  -0.021  -0.001   0.014   0.011   0.000  -0.006
 -0.005  -0.000  -0.033   0.002  -0.036   0.017  -0.001   0.020
 -0.001  -0.000   0.069  -0.038   0.002  -0.034   0.021  -0.001
  0.002  -0.001   0.022   0.087   0.018  -0.012  -0.042  -0.009
 -0.000  -0.000   0.002  -0.027   0.071  -0.001   0.015  -0.035
  0.009  -0.002   0.040   0.001  -0.026  -0.022  -0.000   0.013
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.003  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.034   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.001   0.001
 -0.034   0.575   0.015  -0.135   0.041  -0.003   0.024  -0.008  -0.018  -0.056  -0.079   0.034  -0.046  -0.004  -0.012  -0.012
  0.003   0.015   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.019  -0.078   0.012  -0.033   0.015  -0.001  -0.006   0.003
 -0.008  -0.135  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.031   0.015  -0.081   0.000   0.000  -0.004  -0.001  -0.006
  0.004   0.041  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.009  -0.031  -0.033  -0.074   0.035  -0.001  -0.003  -0.002
 -0.000  -0.003  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.020  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.000   0.012  -0.008   0.019   0.002  -0.000   0.002  -0.002   0.003
  0.002  -0.008   0.005  -0.002  -0.006  -0.001   0.000   0.006  -0.004   0.012   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.018   0.019  -0.031   0.009  -0.007   0.012  -0.004   0.358  -0.047   0.105   0.020   0.010   0.052  -0.008   0.018
  0.005  -0.056  -0.078   0.015  -0.031   0.020  -0.008   0.012  -0.047   0.346  -0.050   0.103   0.052  -0.009   0.051  -0.007
  0.013  -0.079   0.012  -0.081  -0.033  -0.005   0.019   0.011   0.105  -0.050   0.329   0.017   0.037   0.019  -0.007   0.045
 -0.004   0.034  -0.033   0.000  -0.074   0.012   0.002   0.018   0.020   0.103   0.017   0.300   0.063   0.001   0.017   0.003
  0.001  -0.046   0.015   0.000   0.035  -0.004  -0.000  -0.009   0.010   0.052   0.037   0.063   0.479   0.002   0.011   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.001  -0.012  -0.006  -0.001  -0.003   0.003  -0.002   0.002  -0.008   0.051  -0.007   0.017   0.011  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.007   0.045   0.003   0.005   0.003  -0.001   0.007
 -0.000   0.005  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.017   0.003   0.044   0.011  -0.000   0.003   0.001
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.011   0.005   0.011   0.067   0.000   0.002   0.001
 -0.013   0.062  -0.028   0.027  -0.075   0.017  -0.014   0.011  -0.116   0.049  -0.150  -0.115  -0.262  -0.017   0.005  -0.022
  0.032  -0.409  -0.005  -0.016  -0.005   0.021  -0.031  -0.000  -0.314   0.142  -0.137   0.031   0.069  -0.050   0.026  -0.020
 -0.006   0.217  -0.156  -0.032   0.074   0.023   0.018  -0.038   0.042  -0.347   0.062  -0.214  -0.251   0.008  -0.060   0.010
  0.000   0.113   0.028  -0.159  -0.022  -0.012   0.020   0.000   0.166  -0.043  -0.095  -0.049  -0.048   0.025  -0.010  -0.014
  0.021  -0.195   0.078   0.056  -0.134  -0.039  -0.008   0.016  -0.042  -0.226   0.029  -0.338  -0.257  -0.004  -0.037   0.004
  0.003   0.054   0.062  -0.002   0.077  -0.030   0.006  -0.026   0.066  -0.262  -0.002  -0.193  -0.235   0.010  -0.044   0.000
 -0.017  -0.021   0.128   0.037  -0.002  -0.029  -0.020   0.001  -0.186   0.198  -0.138   0.046   0.459  -0.032   0.034  -0.019
  0.013  -0.044   0.047  -0.031   0.086  -0.024   0.015  -0.014   0.171  -0.034   0.155   0.131   0.278   0.022  -0.004   0.024
 -0.035   0.443   0.008   0.007  -0.001  -0.022   0.035   0.003   0.340  -0.172   0.160  -0.039  -0.069   0.056  -0.030   0.023
  0.007  -0.234   0.186   0.042  -0.089  -0.032  -0.022   0.043  -0.010   0.419  -0.105   0.250   0.256  -0.006   0.070  -0.014
 -0.000  -0.099  -0.031   0.176   0.028   0.012  -0.023  -0.002  -0.197   0.054   0.132   0.047   0.041  -0.030   0.011   0.019
 -0.023   0.222  -0.091  -0.059   0.152   0.043   0.008  -0.021   0.065   0.248  -0.070   0.388   0.291   0.006   0.040  -0.007
 -0.003  -0.053  -0.071   0.007  -0.090   0.033  -0.008   0.030  -0.055   0.317  -0.015   0.230   0.240  -0.010   0.051  -0.002
  0.017   0.020  -0.144  -0.043  -0.001   0.034   0.022   0.001   0.237  -0.217   0.133  -0.033  -0.555   0.038  -0.038   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0444: real time      0.0444
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7597: real time      0.7597
    STRESS:  cpu time      1.0814: real time      1.0814
    FORCOR:  cpu time      0.0207: real time      0.0207
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5014.06208  4604.40892-14408.40623    -6.05967     2.45530   239.30005
  Hartree  9880.98432  9366.33825 -7239.85435    -2.96765     1.95668   102.73956
  E(xc)   -1031.56241 -1031.02605 -1035.41912    -0.01797     0.00029     0.81689
  Local  -19849.79529-18922.55672 16712.11487     9.09228    -4.37827  -341.37865
  n-local  2084.03003  2083.24625  2097.19166     0.07691    -0.00634    -4.28835
  augment  -544.10473  -543.36054  -539.43598     0.03314     0.00496    -0.06684
  Kinetic  3924.95171  3917.73326  3899.57231    -0.24686    -0.00994     3.91839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.72364   -11.50599    -0.52620    -0.08982     0.02269     1.04105
  in kB      -9.86349   -14.69375    -0.67198    -0.11471     0.02898     1.32947
  external pressure =       -8.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.601E+02 -.127E+03 0.620E+03   0.578E+02 0.124E+03 -.615E+03   0.209E+01 0.339E+01 -.542E+01   -.218E-03 0.449E-02 0.741E-02
   -.920E+02 -.238E+03 -.602E+03   0.890E+02 0.236E+03 0.597E+03   0.307E+01 0.193E+01 0.549E+01   -.201E-02 0.116E-03 0.153E-01
   0.878E+02 -.158E+03 -.171E+02   -.858E+02 0.158E+03 0.133E+02   -.201E+01 -.777E+00 0.387E+01   0.451E-02 -.539E-02 0.127E-01
   -.607E+02 0.127E+03 0.621E+03   0.584E+02 -.124E+03 -.615E+03   0.211E+01 -.341E+01 -.546E+01   -.199E-02 0.593E-02 0.139E-02
   -.922E+02 0.240E+03 -.603E+03   0.892E+02 -.238E+03 0.598E+03   0.309E+01 -.216E+01 0.555E+01   -.277E-03 0.473E-02 0.890E-03
   0.893E+02 0.160E+03 -.125E+02   -.872E+02 -.161E+03 0.870E+01   -.211E+01 0.570E+00 0.383E+01   0.240E-02 0.163E-02 0.551E-02
   0.192E+02 -.269E+02 0.685E+03   -.183E+02 0.261E+02 -.678E+03   -.101E+01 0.319E+00 -.590E+01   -.476E-02 -.243E-01 0.405E-02
   0.325E+00 0.543E+02 -.552E+03   -.943E+00 -.519E+02 0.548E+03   0.673E+00 -.244E+01 0.452E+01   0.170E-02 -.888E-02 0.135E-02
   0.204E+02 0.146E+02 -.843E+02   -.203E+02 -.141E+02 0.811E+02   -.408E-01 -.557E+00 0.325E+01   -.180E-02 0.126E-01 0.941E-02
   0.185E+02 0.236E+02 0.685E+03   -.175E+02 -.228E+02 -.679E+03   -.966E+00 -.205E+00 -.590E+01   0.332E-02 -.167E-01 0.496E-02
   -.262E+00 -.559E+02 -.554E+03   -.369E+00 0.535E+02 0.549E+03   0.716E+00 0.248E+01 0.469E+01   0.235E-02 -.140E-01 -.272E-04
   0.242E+02 -.901E+01 -.861E+02   -.240E+02 0.859E+01 0.830E+02   -.264E+00 0.357E+00 0.315E+01   0.120E-02 0.158E-01 0.815E-02
   0.115E+02 -.500E+02 0.357E+03   -.105E+02 0.508E+02 -.356E+03   -.753E+00 -.118E+01 -.109E+01   -.539E-02 0.157E-01 0.223E-02
   0.136E+02 -.858E+02 -.340E+03   -.142E+02 0.850E+02 0.340E+03   0.571E+00 0.835E+00 0.211E+00   -.721E-03 0.223E-02 0.304E-02
   0.933E+01 -.570E+01 0.252E+02   -.948E+01 0.557E+01 -.249E+02   0.909E-01 0.135E+00 -.304E+00   0.169E-02 -.944E-02 0.385E-02
   0.129E+02 0.511E+02 0.359E+03   -.119E+02 -.519E+02 -.358E+03   -.861E+00 0.122E+01 -.117E+01   0.234E-02 0.606E-02 0.243E-02
   0.126E+02 0.850E+02 -.342E+03   -.133E+02 -.842E+02 0.341E+03   0.660E+00 -.707E+00 0.371E+00   0.334E-02 0.566E-02 0.999E-03
   0.874E+01 0.276E+01 0.258E+02   -.891E+01 -.266E+01 -.255E+02   0.142E+00 -.167E-01 -.311E+00   0.158E-04 -.777E-02 0.389E-02
   0.510E+02 0.536E+02 0.349E+03   -.520E+02 -.532E+02 -.349E+03   0.149E+01 0.753E-01 -.796E-01   -.336E-03 0.441E-02 0.193E-02
   0.110E+03 0.126E+03 -.372E+03   -.110E+03 -.126E+03 0.372E+03   -.476E+00 -.780E-01 -.200E+00   0.390E-02 0.206E-03 -.212E-02
   -.226E+02 0.612E+02 0.383E+02   0.231E+02 -.617E+02 -.386E+02   -.558E+00 0.497E+00 0.256E+00   -.127E-02 -.126E-02 0.474E-02
   0.508E+02 -.530E+02 0.348E+03   -.518E+02 0.526E+02 -.348E+03   0.147E+01 -.666E-01 -.481E-01   -.725E-02 0.807E-02 0.104E-03
   0.111E+03 -.125E+03 -.372E+03   -.110E+03 0.125E+03 0.372E+03   -.538E+00 0.184E+00 -.185E+00   0.509E-02 -.272E-02 0.341E-02
   -.218E+02 -.615E+02 0.378E+02   0.223E+02 0.621E+02 -.382E+02   -.517E+00 -.487E+00 0.325E+00   -.159E-02 -.107E-01 0.161E-01
   -.515E+02 -.729E+02 -.743E+02   0.514E+02 0.721E+02 0.744E+02   0.177E+00 0.813E+00 -.601E-01   0.371E-02 0.830E-02 0.128E-01
   -.215E+02 -.560E+02 0.314E+03   0.224E+02 0.569E+02 -.313E+03   -.148E+01 -.139E+01 -.146E+01   0.503E-02 -.123E-01 -.152E-02
   -.807E+02 -.817E+02 -.350E+03   0.802E+02 0.815E+02 0.350E+03   0.666E+00 0.279E+00 0.117E+00   -.646E-03 -.299E-02 -.981E-03
   -.524E+02 0.711E+02 -.752E+02   0.522E+02 -.704E+02 0.753E+02   0.217E+00 -.700E+00 -.118E+00   -.486E-03 0.320E-02 0.433E-02
   -.205E+02 0.557E+02 0.315E+03   0.214E+02 -.566E+02 -.314E+03   -.152E+01 0.141E+01 -.152E+01   0.587E-03 -.230E-02 0.181E-02
   -.797E+02 0.814E+02 -.350E+03   0.792E+02 -.812E+02 0.350E+03   0.584E+00 -.269E+00 0.115E+00   -.782E-03 -.351E-02 -.354E-02
 -----------------------------------------------------------------------------------------------
   -.473E+01 -.274E-01 -.666E+01   -.185E-12 0.000E+00 -.284E-12   0.472E+01 0.523E-01 0.652E+01   0.116E-01 -.232E-01 0.125E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.205226      0.717344      0.461796
      1.75339      4.18844      4.41222         0.013657     -0.004433      0.030080
      5.58553      3.20302      2.28402         0.008673     -0.100660      0.022638
      5.59290     10.85131      0.43811        -0.197735     -0.711762      0.470652
      5.46825     11.14668      4.40655         0.034644     -0.040876      0.047200
      1.87181     12.14234      2.27357        -0.025774     -0.022778      0.063248
      0.94817      0.63679      0.43811        -0.036144     -0.520625      0.505357
      0.60781      0.62957      4.26963         0.055700     -0.015474      0.026895
      6.36861      7.15282      2.25668         0.062053     -0.017907      0.094759
      4.66562     14.69641      0.43811        -0.029350      0.526743      0.499091
      4.32000     14.69327      4.26848         0.086997      0.017337      0.036949
      2.65295      8.19374      2.26277        -0.052119     -0.049900      0.027243
      1.06958      7.21918      0.43811         0.263179     -0.409566     -0.262853
      0.89429      6.72835      4.12295        -0.012365     -0.000180      0.005956
      6.17231      0.42999      2.31085        -0.056658      0.000847      0.003538
      4.78703      8.11402      0.43811         0.217495      0.423841     -0.303789
      4.61599      8.59563      4.10655         0.009579      0.032184      0.078277
      2.45278     14.89541      2.30762        -0.026648      0.076881      0.007763
      2.71433     10.43072      0.43811         0.522202      0.497110      0.116337
      3.02148     12.34804      4.96068         0.019190      0.009703      0.000061
      4.72280     12.62552      2.25485        -0.031743     -0.013767     -0.054149
      6.43178      4.90248      0.43811         0.510715     -0.495210      0.132765
      6.75131      2.96246      4.96700        -0.018340      0.036393      0.014099
      0.99969      2.70943      2.25347        -0.017485      0.017194     -0.032508
      3.63194      5.27690      2.53961         0.001117     -0.002283      0.017637
      3.75909      2.19525      0.43811        -0.599194     -0.570940     -0.937739
      2.95559      1.69632      5.22755         0.074079      0.033595     -0.053328
      7.35311     10.04804      2.54318         0.009775      0.047048     -0.007087
      0.04164     13.13795      0.43811        -0.614824      0.578129     -0.962829
     -0.75655     13.63057      5.22364         0.034550     -0.037987     -0.048059
 -----------------------------------------------------------------------------------
    total drift:                                0.002724      0.001720     -0.014690


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.22877385 eV

  energy  without entropy=     -190.75333662  energy(sigma->0) =     -191.07029477
 
 d Force = 0.7899603E-02[ 0.643E-02, 0.936E-02]  d Energy = 0.7883813E-02 0.158E-04
 d Force =-0.2025553E+02[-0.203E+02,-0.202E+02]  d Ewald  =-0.2025551E+02-0.290E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0254: real time      0.0254


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.72364     -0.08982      1.04105
     -0.08982    -11.50599      0.02269
      1.04105      0.02269     -0.52620
  FORCES: max atom, RMS     0.114676    0.056878
  FORCE total and by dimension    0.311533    0.100660
  Stress total and by dimension   13.946469   11.505991
 Conjugate gradient step on ions:
 trial-energy change:   -0.007884  1 .order   -0.007900   -0.009364   -0.006435
  (g-gl).g = 0.797E-02      g.g   = 0.776E-02  gl.gl    = 0.555E-02
 g(Force)  = 0.776E-02   g(Stress)= 0.000E+00 ortho     =-0.109E-03
 gamma     =   1.43569
 trial     =   1.23139
 opt step  =   3.93607  (harmonic =   3.93607) maximal distance =0.06384383
 next E    =  -191.235856   (d E  =  -0.01497)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0057: real time      0.0068
    FEWALD:  cpu time      0.0004: real time      0.0005
    ORTHCH:  cpu time      0.1950: real time      0.1950
     LOOP+:  cpu time     66.3276: real time     66.4273


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0211
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.0354: real time      2.0356
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1074: real time      2.1076

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1967654E+00  (-0.2972451E+01)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.5283280 magnetization 

 Broyden mixing:
  rms(total) = 0.27235E+00    rms(broyden)= 0.27228E+00
  rms(prec ) = 0.28223E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12051.40139212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.45013027
  PAW double counting   =     19684.34396227   -19352.69278819
  entropy T*S    EENTRO =        -0.46349810
  eigenvalues    EBANDS =     -2268.13102431
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.03201121 eV

  energy without entropy =     -190.56851312  energy(sigma->0) =     -190.87751185


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0216
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7750: real time      2.7754
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8456: real time      2.8468

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.7275342E+00  (-0.4980027E+00)
 number of electron     251.9999991 magnetization 
 augmentation part      -27.9176800 magnetization 

 Broyden mixing:
  rms(total) = 0.16294E+01    rms(broyden)= 0.16292E+01
  rms(prec ) = 0.22332E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0673
  0.0673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12049.70407471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43499746
  PAW double counting   =     19709.82557171   -19378.11528999
  entropy T*S    EENTRO =        -0.38843442
  eigenvalues    EBANDS =     -2270.67491445
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.75954544 eV

  energy without entropy =     -191.37111101  energy(sigma->0) =     -191.63006729


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      3.1737: real time      3.1754
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2445: real time      3.2462

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.2290062E+00  (-0.4931496E+00)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.1142848 magnetization 

 Broyden mixing:
  rms(total) = 0.17013E+01    rms(broyden)= 0.17009E+01
  rms(prec ) = 0.23340E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0746
  0.1249  0.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12051.32296317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44507539
  PAW double counting   =     19710.31975685   -19378.66152551
  entropy T*S    EENTRO =        -0.34867070
  eigenvalues    EBANDS =     -2268.82481109
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.53053926 eV

  energy without entropy =     -191.18186856  energy(sigma->0) =     -191.41431569


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0774: real time      3.0778
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1485: real time      3.1490

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.2414786E-01  (-0.4738887E+00)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.3905752 magnetization 

 Broyden mixing:
  rms(total) = 0.11717E+01    rms(broyden)= 0.11715E+01
  rms(prec ) = 0.16100E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1213
  0.3013  0.0400  0.0227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12051.80028047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.45063037
  PAW double counting   =     19710.59773418   -19378.99297439
  entropy T*S    EENTRO =        -0.32748655
  eigenvalues    EBANDS =     -2268.29661352
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.50639140 eV

  energy without entropy =     -191.17890486  energy(sigma->0) =     -191.39722922


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9346: real time      2.9349
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0057: real time      3.0060

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.8288345E+00  (-0.5684644E+00)
 number of electron     251.9999997 magnetization 
 augmentation part      -27.6672374 magnetization 

 Broyden mixing:
  rms(total) = 0.38728E+01    rms(broyden)= 0.38725E+01
  rms(prec ) = 0.52144E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1602
  0.5626  0.0356  0.0253  0.0171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.40279373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.45964204
  PAW double counting   =     19710.93722697   -19379.39827112
  entropy T*S    EENTRO =        -0.07127524
  eigenvalues    EBANDS =     -2268.72235383
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.33522594 eV

  energy without entropy =     -192.26395070  energy(sigma->0) =     -192.31146753


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9278: real time      2.9285
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0457: real time      0.0457
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0003: real time      3.0010

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.3505671E+00  (-0.1168957E+01)
 number of electron     251.9999984 magnetization 
 augmentation part      -28.2411788 magnetization 

 Broyden mixing:
  rms(total) = 0.18153E+01    rms(broyden)= 0.18147E+01
  rms(prec ) = 0.24070E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1582
  0.6725  0.0374  0.0374  0.0283  0.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12053.54964985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.49404202
  PAW double counting   =     19712.29785645   -19381.05131144
  entropy T*S    EENTRO =        -0.34155178
  eigenvalues    EBANDS =     -2266.69664318
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.98465882 eV

  energy without entropy =     -191.64310704  energy(sigma->0) =     -191.87080823


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0213
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9789: real time      2.9791
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0493: real time      3.0505

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.3138675E+00  (-0.4491937E+00)
 number of electron     251.9999985 magnetization 
 augmentation part      -28.6213814 magnetization 

 Broyden mixing:
  rms(total) = 0.12299E+01    rms(broyden)= 0.12297E+01
  rms(prec ) = 0.16544E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1494
  0.7263  0.0499  0.0499  0.0273  0.0273  0.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12053.99583285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.50085588
  PAW double counting   =     19713.06165994   -19381.86475544
  entropy T*S    EENTRO =        -0.29224747
  eigenvalues    EBANDS =     -2265.94307039
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.67079136 eV

  energy without entropy =     -191.37854389  energy(sigma->0) =     -191.57337553


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0212
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9211: real time      2.9216
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0457: real time      0.0457
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9936: real time      2.9947

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.4293241E+00  (-0.1399940E+00)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.8466312 magnetization 

 Broyden mixing:
  rms(total) = 0.44327E+00    rms(broyden)= 0.44303E+00
  rms(prec ) = 0.58016E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1458
  0.7355  0.0791  0.0791  0.0565  0.0273  0.0273  0.0155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12055.22714607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.50583929
  PAW double counting   =     19713.24485713   -19382.05819932
  entropy T*S    EENTRO =        -0.38586335
  eigenvalues    EBANDS =     -2264.18355385
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24146721 eV

  energy without entropy =     -190.85560386  energy(sigma->0) =     -191.11284609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8171: real time      2.8218
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8886: real time      2.8932

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.1041517E+00  (-0.1103921E+00)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.8841445 magnetization 

 Broyden mixing:
  rms(total) = 0.70095E+00    rms(broyden)= 0.70083E+00
  rms(prec ) = 0.10115E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1478
  0.7346  0.2044  0.0801  0.0468  0.0468  0.0155  0.0269  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12054.44804388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.49424880
  PAW double counting   =     19712.00774554   -19380.75354910
  entropy T*S    EENTRO =        -0.30878306
  eigenvalues    EBANDS =     -2265.19983614
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.34561887 eV

  energy without entropy =     -191.03683581  energy(sigma->0) =     -191.24269119


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7140: real time      2.7148
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7862: real time      2.7869

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.5872231E-01  (-0.8273452E-01)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.5679410 magnetization 

 Broyden mixing:
  rms(total) = 0.54878E+00    rms(broyden)= 0.54863E+00
  rms(prec ) = 0.75318E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1389
  0.7274  0.2202  0.0946  0.0511  0.0511  0.0155  0.0267  0.0267  0.0371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12053.20092196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.47179209
  PAW double counting   =     19709.14183369   -19377.73267989
  entropy T*S    EENTRO =        -0.44523195
  eigenvalues    EBANDS =     -2266.38428752
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.28689657 eV

  energy without entropy =     -190.84166461  energy(sigma->0) =     -191.13848592


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9540: real time      2.9658
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0240: real time      3.0358

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.3695869E-01  (-0.4549200E-01)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.6033054 magnetization 

 Broyden mixing:
  rms(total) = 0.27449E+00    rms(broyden)= 0.27438E+00
  rms(prec ) = 0.35428E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1316
  0.7100  0.2061  0.1354  0.0562  0.0562  0.0155  0.0267  0.0267  0.0416  0.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.85284529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46583582
  PAW double counting   =     19708.30756568   -19376.86304073
  entropy T*S    EENTRO =        -0.44248033
  eigenvalues    EBANDS =     -2266.72757200
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24993788 eV

  energy without entropy =     -190.80745755  energy(sigma->0) =     -191.10244444


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8149: real time      2.8164
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8852: real time      2.8867

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.3789768E-02  (-0.2359045E-01)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.5515186 magnetization 

 Broyden mixing:
  rms(total) = 0.28010E+00    rms(broyden)= 0.28002E+00
  rms(prec ) = 0.39289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1616
  0.4858  0.4858  0.4505  0.0912  0.0547  0.0547  0.0512  0.0155  0.0267  0.0267
  0.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.63506829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.46074690
  PAW double counting   =     19707.65398540   -19376.17635536
  entropy T*S    EENTRO =        -0.46003738
  eigenvalues    EBANDS =     -2266.95201835
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24614811 eV

  energy without entropy =     -190.78611073  energy(sigma->0) =     -191.09280232


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8656: real time      2.8658
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9355: real time      2.9357

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.3942855E-01  (-0.2850236E-01)
 number of electron     251.9999986 magnetization 
 augmentation part      -28.4930961 magnetization 

 Broyden mixing:
  rms(total) = 0.60239E+00    rms(broyden)= 0.60230E+00
  rms(prec ) = 0.78691E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1830
  0.7316  0.7316  0.3426  0.0931  0.0559  0.0559  0.0496  0.0155  0.0267  0.0267
  0.0363  0.0312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.29682938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.45621834
  PAW double counting   =     19706.31133946   -19374.80223682
  entropy T*S    EENTRO =        -0.44730980
  eigenvalues    EBANDS =     -2267.36935742
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.28557667 eV

  energy without entropy =     -190.83826687  energy(sigma->0) =     -191.13647340


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9486: real time      2.9490
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0206: real time      3.0211

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.4823207E-01  (-0.3044737E-01)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.5505043 magnetization 

 Broyden mixing:
  rms(total) = 0.13310E+00    rms(broyden)= 0.13286E+00
  rms(prec ) = 0.17039E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2389
  0.9530  0.9530  0.5151  0.2837  0.1008  0.0559  0.0559  0.0484  0.0155  0.0267
  0.0267  0.0381  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.45608700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.45427040
  PAW double counting   =     19705.52133283   -19373.99499378
  entropy T*S    EENTRO =        -0.45439298
  eigenvalues    EBANDS =     -2267.17007304
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23734460 eV

  energy without entropy =     -190.78295162  energy(sigma->0) =     -191.08588027


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7639: real time      2.8161
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8347: real time      2.8869

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.5511398E-02  (-0.9823461E-02)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.5007818 magnetization 

 Broyden mixing:
  rms(total) = 0.20540E+00    rms(broyden)= 0.20537E+00
  rms(prec ) = 0.26967E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2427
  1.0546  1.0546  0.5426  0.2927  0.1008  0.0561  0.0561  0.0155  0.0505  0.0505
  0.0267  0.0267  0.0378  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.23968980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44533156
  PAW double counting   =     19703.65160356   -19372.07027865
  entropy T*S    EENTRO =        -0.46938908
  eigenvalues    EBANDS =     -2267.42303255
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24285600 eV

  energy without entropy =     -190.77346692  energy(sigma->0) =     -191.08639297


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.9598: real time      2.9733
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0299: real time      3.0435

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.6796773E-02  (-0.5805073E-02)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.4941187 magnetization 

 Broyden mixing:
  rms(total) = 0.73274E-01    rms(broyden)= 0.73203E-01
  rms(prec ) = 0.90246E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3063
  1.3615  1.3615  0.5657  0.5657  0.2898  0.1003  0.0559  0.0559  0.0492  0.0492
  0.0155  0.0267  0.0267  0.0378  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.16268984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44177046
  PAW double counting   =     19702.80624867   -19371.19825247
  entropy T*S    EENTRO =        -0.47133547
  eigenvalues    EBANDS =     -2267.51439953
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23605922 eV

  energy without entropy =     -190.76472375  energy(sigma->0) =     -191.07894740


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7743: real time      2.7745
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8441: real time      2.8443

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.7473400E-03  (-0.2031183E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.4766049 magnetization 

 Broyden mixing:
  rms(total) = 0.76319E-01    rms(broyden)= 0.76302E-01
  rms(prec ) = 0.96751E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3025
  1.4131  1.4131  0.5643  0.5643  0.2837  0.1520  0.1001  0.0559  0.0559  0.0492
  0.0492  0.0155  0.0267  0.0267  0.0378  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.08022672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43755748
  PAW double counting   =     19700.51551542   -19368.86213739
  entropy T*S    EENTRO =        -0.47592127
  eigenvalues    EBANDS =     -2267.63419306
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23680656 eV

  energy without entropy =     -190.76088529  energy(sigma->0) =     -191.07816614


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0197
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9893: real time      2.9898
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0456: real time      0.0456
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0610: real time      3.0615

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.5483755E-03  (-0.2026589E-02)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.4745673 magnetization 

 Broyden mixing:
  rms(total) = 0.84777E-01    rms(broyden)= 0.84759E-01
  rms(prec ) = 0.10732E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3743
  1.7940  1.7940  0.7119  0.7119  0.5370  0.2997  0.1002  0.0155  0.0559  0.0559
  0.0645  0.0267  0.0267  0.0490  0.0490  0.0378  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.07885227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43735079
  PAW double counting   =     19700.08726527   -19368.42855190
  entropy T*S    EENTRO =        -0.47690464
  eigenvalues    EBANDS =     -2267.64026116
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23735494 eV

  energy without entropy =     -190.76045030  energy(sigma->0) =     -191.07838672


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9303: real time      2.9305
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0021: real time      3.0023

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.6739062E-03  (-0.9128920E-03)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.4778888 magnetization 

 Broyden mixing:
  rms(total) = 0.72621E-01    rms(broyden)= 0.72611E-01
  rms(prec ) = 0.93518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4527
  2.1888  2.1888  0.8707  0.8707  0.6101  0.6101  0.2957  0.1002  0.0155  0.0648
  0.0559  0.0559  0.0267  0.0267  0.0490  0.0490  0.0378  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.18951934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43785639
  PAW double counting   =     19697.23230620   -19365.55089321
  entropy T*S    EENTRO =        -0.47949967
  eigenvalues    EBANDS =     -2267.54953037
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23668103 eV

  energy without entropy =     -190.75718136  energy(sigma->0) =     -191.07684781


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7386: real time      2.7392
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8095: real time      2.8102

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.8708270E-04  (-0.6776331E-03)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.4967177 magnetization 

 Broyden mixing:
  rms(total) = 0.77947E-01    rms(broyden)= 0.77937E-01
  rms(prec ) = 0.10669E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5039
  3.3467  1.7153  0.9442  0.9442  0.6435  0.6435  0.5264  0.2961  0.1002  0.0155
  0.0649  0.0559  0.0559  0.0267  0.0267  0.0490  0.0490  0.0378  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.36030028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44099088
  PAW double counting   =     19694.02751726   -19362.33058285
  entropy T*S    EENTRO =        -0.47541597
  eigenvalues    EBANDS =     -2267.40140196
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23659395 eV

  energy without entropy =     -190.76117798  energy(sigma->0) =     -191.07812196


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7368: real time      2.7370
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8074: real time      2.8076

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.2346286E-03  (-0.2298769E-03)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.4986855 magnetization 

 Broyden mixing:
  rms(total) = 0.57687E-01    rms(broyden)= 0.57681E-01
  rms(prec ) = 0.77447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5505
  3.8412  1.6339  1.0856  1.0856  0.7216  0.7216  0.5556  0.5556  0.2959  0.1002
  0.0155  0.0649  0.0559  0.0559  0.0267  0.0267  0.0490  0.0490  0.0378  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.44911155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44237455
  PAW double counting   =     19691.84560929   -19360.13161749
  entropy T*S    EENTRO =        -0.47522869
  eigenvalues    EBANDS =     -2267.33098440
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23635932 eV

  energy without entropy =     -190.76113063  energy(sigma->0) =     -191.07794976


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.3995: real time      2.4000
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.4700: real time      2.4704

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.1303099E-03  (-0.1135447E-03)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.4979341 magnetization 

 Broyden mixing:
  rms(total) = 0.45996E-01    rms(broyden)= 0.45993E-01
  rms(prec ) = 0.61413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5883
  4.3024  1.3477  1.3477  1.2735  0.8074  0.8074  0.6042  0.6042  0.4492  0.2960
  0.1002  0.0155  0.0649  0.0559  0.0559  0.0267  0.0267  0.0490  0.0490  0.0378
  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.50843286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44359958
  PAW double counting   =     19690.30991932   -19358.59036029
  entropy T*S    EENTRO =        -0.47592224
  eigenvalues    EBANDS =     -2267.27763150
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23622901 eV

  energy without entropy =     -190.76030677  energy(sigma->0) =     -191.07758827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8463: real time      1.8464
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0435: real time      0.0436
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9168: real time      1.9169

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1287803E-03  (-0.5513958E-04)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.5029732 magnetization 

 Broyden mixing:
  rms(total) = 0.37440E-01    rms(broyden)= 0.37438E-01
  rms(prec ) = 0.50097E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6191
  4.4169  1.6026  1.6026  1.1738  0.8524  0.8524  0.6542  0.6542  0.5812  0.4199
  0.2960  0.1002  0.0155  0.0267  0.0267  0.0559  0.0559  0.0649  0.0326  0.0378
  0.0490  0.0490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.55568574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44483842
  PAW double counting   =     19689.55729293   -19357.84323907
  entropy T*S    EENTRO =        -0.47438016
  eigenvalues    EBANDS =     -2267.22752559
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23610023 eV

  energy without entropy =     -190.76172007  energy(sigma->0) =     -191.07797351


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.7793: real time      1.8101
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8515: real time      1.8823

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.9730546E-04  (-0.3835594E-04)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.5065075 magnetization 

 Broyden mixing:
  rms(total) = 0.25543E-01    rms(broyden)= 0.25540E-01
  rms(prec ) = 0.33693E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6548
  4.5241  1.9209  1.9209  1.1037  0.9151  0.9151  0.7006  0.7006  0.5847  0.5847
  0.3802  0.2960  0.1002  0.0155  0.0267  0.0267  0.0559  0.0559  0.0649  0.0326
  0.0378  0.0490  0.0490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.57930618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44538892
  PAW double counting   =     19689.35299687   -19357.64516663
  entropy T*S    EENTRO =        -0.47363878
  eigenvalues    EBANDS =     -2267.19887609
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23600293 eV

  energy without entropy =     -190.76236414  energy(sigma->0) =     -191.07812333


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6510: real time      1.6515
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7212: real time      1.7217

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.4586874E-04  (-0.2340285E-04)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.5075896 magnetization 

 Broyden mixing:
  rms(total) = 0.18448E-01    rms(broyden)= 0.18446E-01
  rms(prec ) = 0.24266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6973
  4.6213  2.2217  2.2217  1.0807  1.0312  1.0312  0.7737  0.7737  0.6271  0.6271
  0.5536  0.2960  0.3627  0.1002  0.0155  0.0267  0.0267  0.0559  0.0559  0.0649
  0.0326  0.0378  0.0490  0.0490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.58114262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44542592
  PAW double counting   =     19689.36555775   -19357.66308849
  entropy T*S    EENTRO =        -0.47322949
  eigenvalues    EBANDS =     -2267.19207909
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23595706 eV

  energy without entropy =     -190.76272756  energy(sigma->0) =     -191.07821389


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      1.6249: real time      1.6250
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6968: real time      1.6969

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1235467E-04  (-0.1512487E-04)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.5080109 magnetization 

 Broyden mixing:
  rms(total) = 0.14992E-01    rms(broyden)= 0.14990E-01
  rms(prec ) = 0.19781E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  4.5839  2.7768  2.7768  1.1655  1.1655  1.1055  0.8517  0.8517  0.6765  0.6765
  0.6046  0.5641  0.2960  0.3557  0.1002  0.0155  0.0267  0.0267  0.0559  0.0559
  0.0649  0.0326  0.0378  0.0490  0.0490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.57868549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44503534
  PAW double counting   =     19689.49444610   -19357.79606839
  entropy T*S    EENTRO =        -0.47324144
  eigenvalues    EBANDS =     -2267.19002979
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23594470 eV

  energy without entropy =     -190.76270326  energy(sigma->0) =     -191.07819756


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6517: real time      1.6521
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7222: real time      1.7225

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.2266615E-04  (-0.1616605E-04)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.5110866 magnetization 

 Broyden mixing:
  rms(total) = 0.73827E-02    rms(broyden)= 0.73785E-02
  rms(prec ) = 0.95183E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8172
  4.5796  3.4586  3.4586  1.2484  1.2484  1.1037  0.8832  0.8832  0.7139  0.7139
  0.6296  0.6296  0.5327  0.2960  0.3541  0.1002  0.0155  0.0267  0.0267  0.0559
  0.0559  0.0649  0.0326  0.0378  0.0490  0.0490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.58918287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44483250
  PAW double counting   =     19689.77017652   -19358.08038865
  entropy T*S    EENTRO =        -0.47244182
  eigenvalues    EBANDS =     -2267.17151669
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23592204 eV

  energy without entropy =     -190.76348022  energy(sigma->0) =     -191.07844143


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0215: real time      0.0217
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6784: real time      1.6791
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7518: real time      1.7526

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.5102971E-05  (-0.1009912E-04)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.5132043 magnetization 

 Broyden mixing:
  rms(total) = 0.31840E-02    rms(broyden)= 0.31777E-02
  rms(prec ) = 0.39742E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8635
  5.0788  3.6477  3.6477  1.3876  1.3876  1.0354  0.9186  0.9186  0.8044  0.8044
  0.6764  0.6764  0.6454  0.5217  0.2960  0.3531  0.1002  0.0155  0.0267  0.0267
  0.0559  0.0559  0.0649  0.0326  0.0378  0.0490  0.0490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.58807767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44442934
  PAW double counting   =     19690.13142357   -19358.44797240
  entropy T*S    EENTRO =        -0.47214442
  eigenvalues    EBANDS =     -2267.16617432
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23591693 eV

  energy without entropy =     -190.76377251  energy(sigma->0) =     -191.07853546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6259: real time      1.6260
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6516: real time      1.6517

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2595261E-06  (-0.7145049E-05)
 number of electron     251.9999987 magnetization 
 augmentation part      -28.5132043 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4745.31029224
  -Hartree energ DENC   =    -12052.58385593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44434223
  PAW double counting   =     19690.23984849   -19358.55891896
  entropy T*S    EENTRO =        -0.47172363
  eigenvalues    EBANDS =     -2267.16820784
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23591667 eV

  energy without entropy =     -190.76419304  energy(sigma->0) =     -191.07867546


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8602       2 -81.8555       3 -81.8168       4 -81.8595       5 -81.8546
       6 -81.8119       7 -81.7560       8 -81.7596       9 -81.8367      10 -81.7549
      11 -81.7597      12 -81.8374      13 -88.5540      14 -88.5940      15 -89.6506
      16 -88.5446      17 -88.5795      18 -89.6640      19 -88.5423      20 -88.6413
      21 -89.5589      22 -88.5316      23 -88.6405      24 -89.5453      25 -89.1494
      26 -88.9363      27 -88.7443      28 -89.1464      29 -88.9438      30 -88.7463
 
 
 
 E-fermi :   2.6018     XC(G=0):  -6.7743     alpha+bet : -7.7536

 Fermi energy:         2.6018476907

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6182      2.00000
      2     -32.6145      2.00000
      3     -32.5995      2.00000
      4     -32.5697      2.00000
      5     -32.5101      2.00000
      6     -32.5060      2.00000
      7     -32.3299      2.00000
      8     -32.3115      2.00000
      9     -32.3028      2.00000
     10     -32.2925      2.00000
     11     -32.2316      2.00000
     12     -32.1906      2.00000
     13     -16.0808      2.00000
     14     -15.9968      2.00000
     15     -15.9776      2.00000
     16     -15.9196      2.00000
     17     -15.7705      2.00000
     18     -15.7260      2.00000
     19     -15.7243      2.00000
     20     -15.7030      2.00000
     21     -15.6552      2.00000
     22     -15.6542      2.00000
     23     -15.6206      2.00000
     24     -15.5796      2.00000
     25     -15.5508      2.00000
     26     -15.5267      2.00000
     27     -15.5011      2.00000
     28     -15.4466      2.00000
     29     -15.4250      2.00000
     30     -15.4214      2.00000
     31     -15.4008      2.00000
     32     -15.3948      2.00000
     33     -15.3165      2.00000
     34     -15.3087      2.00000
     35     -15.2990      2.00000
     36     -15.2661      2.00000
     37     -15.2453      2.00000
     38     -15.2245      2.00000
     39     -15.2160      2.00000
     40     -15.2045      2.00000
     41     -15.1730      2.00000
     42     -15.1560      2.00000
     43     -15.1527      2.00000
     44     -15.0926      2.00000
     45     -15.0392      2.00000
     46     -14.9923      2.00000
     47     -14.9899      2.00000
     48     -14.8462      2.00000
     49     -10.5759      2.00000
     50     -10.3793      2.00000
     51     -10.2807      2.00000
     52     -10.2140      2.00000
     53      -9.9962      2.00000
     54      -9.8722      2.00000
     55      -9.6868      2.00000
     56      -9.6767      2.00000
     57      -9.6643      2.00000
     58      -9.5389      2.00000
     59      -9.5021      2.00000
     60      -9.2891      2.00000
     61      -9.2817      2.00000
     62      -9.2648      2.00000
     63      -9.1355      2.00000
     64      -9.1137      2.00000
     65      -8.9160      2.00000
     66      -8.8561      2.00000
     67      -2.4671      2.00000
     68      -2.4531      2.00000
     69      -2.2697      2.00000
     70      -2.1695      2.00000
     71      -2.0823      2.00000
     72      -1.9305      2.00000
     73      -1.7948      2.00000
     74      -1.7168      2.00000
     75      -1.7007      2.00000
     76      -1.6450      2.00000
     77      -1.4930      2.00000
     78      -1.4532      2.00000
     79      -1.3266      2.00000
     80      -1.1727      2.00000
     81      -1.1590      2.00000
     82      -1.1265      2.00000
     83      -1.1012      2.00000
     84      -0.9947      2.00000
     85      -0.9521      2.00000
     86      -0.9423      2.00000
     87      -0.8198      2.00000
     88      -0.7293      2.00000
     89      -0.7269      2.00000
     90      -0.6952      2.00000
     91      -0.6323      2.00000
     92      -0.5822      2.00000
     93      -0.5327      2.00000
     94      -0.4523      2.00000
     95      -0.4304      2.00000
     96      -0.3893      2.00000
     97      -0.3366      2.00000
     98      -0.2471      2.00000
     99      -0.2078      2.00000
    100      -0.1649      2.00000
    101      -0.1358      2.00000
    102      -0.0883      2.00000
    103       0.0721      2.00000
    104       0.0944      2.00000
    105       0.1106      2.00000
    106       0.1264      2.00000
    107       0.1749      2.00000
    108       0.1753      2.00000
    109       0.2240      2.00000
    110       0.2485      2.00000
    111       0.3245      2.00000
    112       0.3666      2.00000
    113       0.4286      2.00000
    114       0.4702      2.00000
    115       0.5571      2.00000
    116       0.6284      2.00000
    117       0.7786      2.00000
    118       0.8058      2.00000
    119       1.1668      2.00000
    120       1.2258      2.00000
    121       2.2999      2.05443
    122       2.5469      1.44619
    123       2.5515      1.41125
    124       2.5950      1.05754
    125       2.6095      0.93518
    126       2.6423      0.66493
    127       2.6577      0.54742
    128       2.6619      0.51640
    129       2.6620      0.51566
    130       2.6663      0.48485
    131       2.6917      0.31800
    132       2.6987      0.27742
    133       2.6993      0.27414
    134       2.7053      0.24107
    135       2.7071      0.23152
    136       2.7124      0.20455
    137       2.7189      0.17348
    138       2.7232      0.15409
    139       2.7300      0.12495
    140       2.7309      0.12156
    141       2.7425      0.07812
    142       2.7436      0.07423
    143       2.7490      0.05660
    144       2.7521      0.04684
    145       2.7562      0.03502
    146       2.7649      0.01234
    147       2.7676      0.00596
    148       2.7693      0.00197
    149       2.7768     -0.01351
    150       2.7804     -0.02029
    151       2.7846     -0.02734
    152       2.7879     -0.03261

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6173      2.00000
      2     -32.6146      2.00000
      3     -32.5958      2.00000
      4     -32.5744      2.00000
      5     -32.5101      2.00000
      6     -32.5060      2.00000
      7     -32.3255      2.00000
      8     -32.3122      2.00000
      9     -32.3031      2.00000
     10     -32.2964      2.00000
     11     -32.2257      2.00000
     12     -32.1967      2.00000
     13     -16.0673      2.00000
     14     -16.0092      2.00000
     15     -15.9648      2.00000
     16     -15.9312      2.00000
     17     -15.7546      2.00000
     18     -15.7137      2.00000
     19     -15.7026      2.00000
     20     -15.6964      2.00000
     21     -15.6590      2.00000
     22     -15.6082      2.00000
     23     -15.5909      2.00000
     24     -15.5832      2.00000
     25     -15.5494      2.00000
     26     -15.5275      2.00000
     27     -15.5098      2.00000
     28     -15.4445      2.00000
     29     -15.4283      2.00000
     30     -15.4239      2.00000
     31     -15.3934      2.00000
     32     -15.3785      2.00000
     33     -15.3339      2.00000
     34     -15.3137      2.00000
     35     -15.2834      2.00000
     36     -15.2717      2.00000
     37     -15.2425      2.00000
     38     -15.2338      2.00000
     39     -15.2235      2.00000
     40     -15.2197      2.00000
     41     -15.1909      2.00000
     42     -15.1669      2.00000
     43     -15.1311      2.00000
     44     -15.1045      2.00000
     45     -15.0635      2.00000
     46     -15.0284      2.00000
     47     -14.9899      2.00000
     48     -14.9015      2.00000
     49     -10.5046      2.00000
     50     -10.3731      2.00000
     51     -10.2596      2.00000
     52     -10.2148      2.00000
     53      -9.9704      2.00000
     54      -9.8843      2.00000
     55      -9.6891      2.00000
     56      -9.6641      2.00000
     57      -9.6437      2.00000
     58      -9.5159      2.00000
     59      -9.4619      2.00000
     60      -9.3285      2.00000
     61      -9.2851      2.00000
     62      -9.2785      2.00000
     63      -9.1604      2.00000
     64      -9.1447      2.00000
     65      -8.9356      2.00000
     66      -8.8953      2.00000
     67      -2.5256      2.00000
     68      -2.4659      2.00000
     69      -2.1971      2.00000
     70      -2.1542      2.00000
     71      -2.0783      2.00000
     72      -1.8916      2.00000
     73      -1.8500      2.00000
     74      -1.7747      2.00000
     75      -1.6813      2.00000
     76      -1.6556      2.00000
     77      -1.5024      2.00000
     78      -1.4437      2.00000
     79      -1.3017      2.00000
     80      -1.2763      2.00000
     81      -1.1790      2.00000
     82      -1.1539      2.00000
     83      -1.1276      2.00000
     84      -1.0723      2.00000
     85      -0.9387      2.00000
     86      -0.8810      2.00000
     87      -0.7750      2.00000
     88      -0.7703      2.00000
     89      -0.7151      2.00000
     90      -0.7110      2.00000
     91      -0.6642      2.00000
     92      -0.6172      2.00000
     93      -0.5281      2.00000
     94      -0.5027      2.00000
     95      -0.3799      2.00000
     96      -0.3682      2.00000
     97      -0.2922      2.00000
     98      -0.2296      2.00000
     99      -0.2069      2.00000
    100      -0.1702      2.00000
    101      -0.0889      2.00000
    102      -0.0835      2.00000
    103      -0.0227      2.00000
    104      -0.0034      2.00000
    105       0.0879      2.00000
    106       0.1070      2.00000
    107       0.1310      2.00000
    108       0.1934      2.00000
    109       0.2224      2.00000
    110       0.2985      2.00000
    111       0.3169      2.00000
    112       0.4113      2.00000
    113       0.4862      2.00000
    114       0.5507      2.00000
    115       0.6723      2.00000
    116       0.6919      2.00000
    117       0.7663      2.00000
    118       0.8582      2.00000
    119       1.1148      2.00000
    120       1.1863      2.00000
    121       2.3940      2.05743
    122       2.5273      1.58468
    123       2.5466      1.44801
    124       2.6143      0.89495
    125       2.6171      0.87143
    126       2.6395      0.68722
    127       2.6524      0.58733
    128       2.6556      0.56313
    129       2.6606      0.52575
    130       2.6757      0.41956
    131       2.6898      0.32974
    132       2.6947      0.30004
    133       2.7043      0.24660
    134       2.7051      0.24196
    135       2.7114      0.20970
    136       2.7129      0.20214
    137       2.7187      0.17414
    138       2.7254      0.14414
    139       2.7259      0.14212
    140       2.7300      0.12494
    141       2.7403      0.08558
    142       2.7420      0.07958
    143       2.7481      0.05939
    144       2.7516      0.04863
    145       2.7528      0.04477
    146       2.7549      0.03863
    147       2.7665      0.00844
    148       2.7677      0.00574
    149       2.7721     -0.00403
    150       2.7728     -0.00546
    151       2.7783     -0.01636
    152       2.7895     -0.03489

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6164      2.00000
      2     -32.6146      2.00000
      3     -32.5869      2.00000
      4     -32.5839      2.00000
      5     -32.5100      2.00000
      6     -32.5059      2.00000
      7     -32.3168      2.00000
      8     -32.3158      2.00000
      9     -32.3041      2.00000
     10     -32.3006      2.00000
     11     -32.2128      2.00000
     12     -32.2097      2.00000
     13     -16.0426      2.00000
     14     -16.0334      2.00000
     15     -15.9507      2.00000
     16     -15.9414      2.00000
     17     -15.7258      2.00000
     18     -15.7252      2.00000
     19     -15.6821      2.00000
     20     -15.6813      2.00000
     21     -15.6135      2.00000
     22     -15.6131      2.00000
     23     -15.5948      2.00000
     24     -15.5924      2.00000
     25     -15.5277      2.00000
     26     -15.5219      2.00000
     27     -15.4504      2.00000
     28     -15.4481      2.00000
     29     -15.4306      2.00000
     30     -15.4289      2.00000
     31     -15.3886      2.00000
     32     -15.3866      2.00000
     33     -15.3337      2.00000
     34     -15.3326      2.00000
     35     -15.2820      2.00000
     36     -15.2791      2.00000
     37     -15.2426      2.00000
     38     -15.2403      2.00000
     39     -15.2252      2.00000
     40     -15.2235      2.00000
     41     -15.1920      2.00000
     42     -15.1888      2.00000
     43     -15.1233      2.00000
     44     -15.1218      2.00000
     45     -15.0877      2.00000
     46     -15.0841      2.00000
     47     -14.9697      2.00000
     48     -14.9670      2.00000
     49     -10.4009      2.00000
     50     -10.3952      2.00000
     51     -10.2323      2.00000
     52     -10.2242      2.00000
     53      -9.9154      2.00000
     54      -9.9145      2.00000
     55      -9.6921      2.00000
     56      -9.6854      2.00000
     57      -9.5409      2.00000
     58      -9.5352      2.00000
     59      -9.4108      2.00000
     60      -9.4086      2.00000
     61      -9.2405      2.00000
     62      -9.2380      2.00000
     63      -9.2315      2.00000
     64      -9.2298      2.00000
     65      -8.9414      2.00000
     66      -8.9389      2.00000
     67      -2.5278      2.00000
     68      -2.5174      2.00000
     69      -2.1243      2.00000
     70      -2.1173      2.00000
     71      -2.0173      2.00000
     72      -2.0100      2.00000
     73      -1.8653      2.00000
     74      -1.8536      2.00000
     75      -1.6036      2.00000
     76      -1.6008      2.00000
     77      -1.5310      2.00000
     78      -1.5236      2.00000
     79      -1.3328      2.00000
     80      -1.3298      2.00000
     81      -1.1822      2.00000
     82      -1.1805      2.00000
     83      -1.0923      2.00000
     84      -1.0827      2.00000
     85      -0.9380      2.00000
     86      -0.9350      2.00000
     87      -0.8510      2.00000
     88      -0.8484      2.00000
     89      -0.6810      2.00000
     90      -0.6704      2.00000
     91      -0.6192      2.00000
     92      -0.6126      2.00000
     93      -0.5078      2.00000
     94      -0.4975      2.00000
     95      -0.3713      2.00000
     96      -0.3682      2.00000
     97      -0.2801      2.00000
     98      -0.2771      2.00000
     99      -0.1635      2.00000
    100      -0.1614      2.00000
    101      -0.0862      2.00000
    102      -0.0809      2.00000
    103      -0.0245      2.00000
    104      -0.0185      2.00000
    105       0.0633      2.00000
    106       0.0638      2.00000
    107       0.1641      2.00000
    108       0.1709      2.00000
    109       0.2338      2.00000
    110       0.2387      2.00000
    111       0.4004      2.00000
    112       0.4027      2.00000
    113       0.5606      2.00000
    114       0.5736      2.00000
    115       0.7359      2.00000
    116       0.7413      2.00000
    117       0.8358      2.00000
    118       0.8489      2.00000
    119       1.1170      2.00000
    120       1.1173      2.00000
    121       2.4893      1.80521
    122       2.4925      1.78951
    123       2.5867      1.12755
    124       2.5889      1.10918
    125       2.6335      0.73573
    126       2.6347      0.72645
    127       2.6505      0.60110
    128       2.6510      0.59737
    129       2.6695      0.46249
    130       2.6711      0.45137
    131       2.6822      0.37732
    132       2.6826      0.37434
    133       2.7007      0.26621
    134       2.7010      0.26461
    135       2.7053      0.24095
    136       2.7058      0.23837
    137       2.7241      0.15000
    138       2.7248      0.14702
    139       2.7357      0.10268
    140       2.7361      0.10131
    141       2.7416      0.08098
    142       2.7424      0.07823
    143       2.7453      0.06845
    144       2.7461      0.06584
    145       2.7553      0.03761
    146       2.7560      0.03573
    147       2.7604      0.02369
    148       2.7610      0.02213
    149       2.7665      0.00858
    150       2.7666      0.00828
    151       2.7801     -0.01969
    152       2.7806     -0.02063

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6182      2.00000
      2     -32.6145      2.00000
      3     -32.5994      2.00000
      4     -32.5697      2.00000
      5     -32.5101      2.00000
      6     -32.5060      2.00000
      7     -32.3298      2.00000
      8     -32.3116      2.00000
      9     -32.3026      2.00000
     10     -32.2926      2.00000
     11     -32.2316      2.00000
     12     -32.1906      2.00000
     13     -16.0810      2.00000
     14     -15.9963      2.00000
     15     -15.9770      2.00000
     16     -15.9188      2.00000
     17     -15.7477      2.00000
     18     -15.7418      2.00000
     19     -15.7148      2.00000
     20     -15.7060      2.00000
     21     -15.6938      2.00000
     22     -15.6358      2.00000
     23     -15.6354      2.00000
     24     -15.5927      2.00000
     25     -15.5142      2.00000
     26     -15.5104      2.00000
     27     -15.4865      2.00000
     28     -15.4548      2.00000
     29     -15.4414      2.00000
     30     -15.4229      2.00000
     31     -15.4198      2.00000
     32     -15.4009      2.00000
     33     -15.3428      2.00000
     34     -15.2915      2.00000
     35     -15.2817      2.00000
     36     -15.2651      2.00000
     37     -15.2358      2.00000
     38     -15.2302      2.00000
     39     -15.2128      2.00000
     40     -15.2054      2.00000
     41     -15.1723      2.00000
     42     -15.1569      2.00000
     43     -15.1343      2.00000
     44     -15.0979      2.00000
     45     -15.0197      2.00000
     46     -15.0126      2.00000
     47     -15.0008      2.00000
     48     -14.8463      2.00000
     49     -10.5452      2.00000
     50     -10.4112      2.00000
     51     -10.2896      2.00000
     52     -10.2116      2.00000
     53     -10.0041      2.00000
     54      -9.8630      2.00000
     55      -9.7354      2.00000
     56      -9.6805      2.00000
     57      -9.5919      2.00000
     58      -9.5651      2.00000
     59      -9.4589      2.00000
     60      -9.3062      2.00000
     61      -9.2923      2.00000
     62      -9.2627      2.00000
     63      -9.1562      2.00000
     64      -9.0963      2.00000
     65      -8.9088      2.00000
     66      -8.8650      2.00000
     67      -2.4678      2.00000
     68      -2.4553      2.00000
     69      -2.2605      2.00000
     70      -2.1685      2.00000
     71      -2.0588      2.00000
     72      -1.9421      2.00000
     73      -1.8035      2.00000
     74      -1.7932      2.00000
     75      -1.6415      2.00000
     76      -1.5488      2.00000
     77      -1.4751      2.00000
     78      -1.4088      2.00000
     79      -1.3791      2.00000
     80      -1.3325      2.00000
     81      -1.1569      2.00000
     82      -1.1099      2.00000
     83      -1.0766      2.00000
     84      -1.0651      2.00000
     85      -1.0141      2.00000
     86      -0.9340      2.00000
     87      -0.7914      2.00000
     88      -0.7636      2.00000
     89      -0.7213      2.00000
     90      -0.6232      2.00000
     91      -0.6201      2.00000
     92      -0.5998      2.00000
     93      -0.5126      2.00000
     94      -0.5054      2.00000
     95      -0.3557      2.00000
     96      -0.3407      2.00000
     97      -0.3070      2.00000
     98      -0.2586      2.00000
     99      -0.2007      2.00000
    100      -0.1629      2.00000
    101      -0.1147      2.00000
    102      -0.0069      2.00000
    103       0.0253      2.00000
    104       0.0494      2.00000
    105       0.1072      2.00000
    106       0.1139      2.00000
    107       0.1999      2.00000
    108       0.2072      2.00000
    109       0.2114      2.00000
    110       0.2527      2.00000
    111       0.2860      2.00000
    112       0.2929      2.00000
    113       0.4141      2.00000
    114       0.5015      2.00000
    115       0.5563      2.00000
    116       0.6594      2.00000
    117       0.7809      2.00000
    118       0.7961      2.00000
    119       1.1835      2.00000
    120       1.1918      2.00000
    121       2.2998      2.05438
    122       2.5455      1.45674
    123       2.5494      1.42719
    124       2.5958      1.05136
    125       2.6117      0.91714
    126       2.6489      0.61365
    127       2.6555      0.56364
    128       2.6610      0.52256
    129       2.6648      0.49514
    130       2.6831      0.37122
    131       2.6855      0.35591
    132       2.6934      0.30800
    133       2.6988      0.27682
    134       2.7003      0.26822
    135       2.7124      0.20477
    136       2.7149      0.19234
    137       2.7188      0.17389
    138       2.7207      0.16531
    139       2.7290      0.12900
    140       2.7381      0.09356
    141       2.7389      0.09088
    142       2.7428      0.07688
    143       2.7482      0.05915
    144       2.7531      0.04390
    145       2.7563      0.03490
    146       2.7635      0.01566
    147       2.7684      0.00405
    148       2.7711     -0.00187
    149       2.7772     -0.01434
    150       2.7806     -0.02061
    151       2.7822     -0.02337
    152       2.7917     -0.03811

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6172      2.00000
      2     -32.6146      2.00000
      3     -32.5957      2.00000
      4     -32.5744      2.00000
      5     -32.5100      2.00000
      6     -32.5060      2.00000
      7     -32.3255      2.00000
      8     -32.3122      2.00000
      9     -32.3030      2.00000
     10     -32.2964      2.00000
     11     -32.2257      2.00000
     12     -32.1967      2.00000
     13     -16.0674      2.00000
     14     -16.0091      2.00000
     15     -15.9638      2.00000
     16     -15.9308      2.00000
     17     -15.7387      2.00000
     18     -15.7319      2.00000
     19     -15.7052      2.00000
     20     -15.6811      2.00000
     21     -15.6499      2.00000
     22     -15.6380      2.00000
     23     -15.6081      2.00000
     24     -15.5802      2.00000
     25     -15.5563      2.00000
     26     -15.5093      2.00000
     27     -15.4920      2.00000
     28     -15.4366      2.00000
     29     -15.4320      2.00000
     30     -15.4201      2.00000
     31     -15.4153      2.00000
     32     -15.3819      2.00000
     33     -15.3311      2.00000
     34     -15.3222      2.00000
     35     -15.2776      2.00000
     36     -15.2622      2.00000
     37     -15.2425      2.00000
     38     -15.2356      2.00000
     39     -15.2205      2.00000
     40     -15.2103      2.00000
     41     -15.1907      2.00000
     42     -15.1725      2.00000
     43     -15.1172      2.00000
     44     -15.1093      2.00000
     45     -15.0576      2.00000
     46     -15.0438      2.00000
     47     -14.9935      2.00000
     48     -14.9013      2.00000
     49     -10.4846      2.00000
     50     -10.3905      2.00000
     51     -10.2644      2.00000
     52     -10.2133      2.00000
     53      -9.9776      2.00000
     54      -9.8892      2.00000
     55      -9.7016      2.00000
     56      -9.6791      2.00000
     57      -9.5878      2.00000
     58      -9.5474      2.00000
     59      -9.4056      2.00000
     60      -9.3475      2.00000
     61      -9.3131      2.00000
     62      -9.2725      2.00000
     63      -9.1762      2.00000
     64      -9.1247      2.00000
     65      -8.9321      2.00000
     66      -8.9025      2.00000
     67      -2.5195      2.00000
     68      -2.4744      2.00000
     69      -2.1844      2.00000
     70      -2.1568      2.00000
     71      -2.0653      2.00000
     72      -1.8959      2.00000
     73      -1.8567      2.00000
     74      -1.8310      2.00000
     75      -1.6839      2.00000
     76      -1.5640      2.00000
     77      -1.5012      2.00000
     78      -1.3988      2.00000
     79      -1.3256      2.00000
     80      -1.3174      2.00000
     81      -1.2209      2.00000
     82      -1.2012      2.00000
     83      -1.0537      2.00000
     84      -1.0142      2.00000
     85      -1.0025      2.00000
     86      -0.9542      2.00000
     87      -0.8156      2.00000
     88      -0.7642      2.00000
     89      -0.7269      2.00000
     90      -0.6854      2.00000
     91      -0.6241      2.00000
     92      -0.6124      2.00000
     93      -0.5095      2.00000
     94      -0.4984      2.00000
     95      -0.3582      2.00000
     96      -0.3077      2.00000
     97      -0.3012      2.00000
     98      -0.2664      2.00000
     99      -0.1970      2.00000
    100      -0.1783      2.00000
    101      -0.1732      2.00000
    102      -0.0742      2.00000
    103       0.0191      2.00000
    104       0.0577      2.00000
    105       0.0770      2.00000
    106       0.1282      2.00000
    107       0.1649      2.00000
    108       0.2268      2.00000
    109       0.2466      2.00000
    110       0.2737      2.00000
    111       0.2957      2.00000
    112       0.3536      2.00000
    113       0.4703      2.00000
    114       0.4839      2.00000
    115       0.6788      2.00000
    116       0.6988      2.00000
    117       0.7725      2.00000
    118       0.8559      2.00000
    119       1.1445      2.00000
    120       1.1817      2.00000
    121       2.3947      2.05689
    122       2.5303      1.56455
    123       2.5447      1.46272
    124       2.6086      0.94290
    125       2.6192      0.85355
    126       2.6385      0.69564
    127       2.6546      0.57068
    128       2.6611      0.52242
    129       2.6617      0.51760
    130       2.6857      0.35503
    131       2.6873      0.34474
    132       2.6938      0.30571
    133       2.6995      0.27281
    134       2.7085      0.22441
    135       2.7093      0.22037
    136       2.7133      0.20024
    137       2.7189      0.17328
    138       2.7266      0.13922
    139       2.7273      0.13606
    140       2.7349      0.10576
    141       2.7369      0.09795
    142       2.7439      0.07330
    143       2.7481      0.05945
    144       2.7503      0.05238
    145       2.7542      0.04078
    146       2.7578      0.03064
    147       2.7624      0.01844
    148       2.7649      0.01235
    149       2.7711     -0.00190
    150       2.7754     -0.01076
    151       2.7797     -0.01892
    152       2.7860     -0.02962

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6164      2.00000
      2     -32.6145      2.00000
      3     -32.5869      2.00000
      4     -32.5839      2.00000
      5     -32.5100      2.00000
      6     -32.5059      2.00000
      7     -32.3167      2.00000
      8     -32.3158      2.00000
      9     -32.3041      2.00000
     10     -32.3006      2.00000
     11     -32.2128      2.00000
     12     -32.2097      2.00000
     13     -16.0425      2.00000
     14     -16.0333      2.00000
     15     -15.9502      2.00000
     16     -15.9409      2.00000
     17     -15.7235      2.00000
     18     -15.7230      2.00000
     19     -15.6781      2.00000
     20     -15.6778      2.00000
     21     -15.6212      2.00000
     22     -15.6201      2.00000
     23     -15.5917      2.00000
     24     -15.5901      2.00000
     25     -15.5431      2.00000
     26     -15.5380      2.00000
     27     -15.4418      2.00000
     28     -15.4406      2.00000
     29     -15.4284      2.00000
     30     -15.4273      2.00000
     31     -15.3926      2.00000
     32     -15.3901      2.00000
     33     -15.3170      2.00000
     34     -15.3153      2.00000
     35     -15.2817      2.00000
     36     -15.2809      2.00000
     37     -15.2452      2.00000
     38     -15.2437      2.00000
     39     -15.2248      2.00000
     40     -15.2232      2.00000
     41     -15.1980      2.00000
     42     -15.1946      2.00000
     43     -15.1192      2.00000
     44     -15.1171      2.00000
     45     -15.0907      2.00000
     46     -15.0869      2.00000
     47     -14.9711      2.00000
     48     -14.9683      2.00000
     49     -10.3995      2.00000
     50     -10.3938      2.00000
     51     -10.2328      2.00000
     52     -10.2246      2.00000
     53      -9.9196      2.00000
     54      -9.9186      2.00000
     55      -9.6926      2.00000
     56      -9.6858      2.00000
     57      -9.5346      2.00000
     58      -9.5291      2.00000
     59      -9.4015      2.00000
     60      -9.4005      2.00000
     61      -9.2867      2.00000
     62      -9.2844      2.00000
     63      -9.1928      2.00000
     64      -9.1922      2.00000
     65      -8.9444      2.00000
     66      -8.9420      2.00000
     67      -2.5279      2.00000
     68      -2.5176      2.00000
     69      -2.1428      2.00000
     70      -2.1363      2.00000
     71      -2.0015      2.00000
     72      -1.9943      2.00000
     73      -1.8572      2.00000
     74      -1.8459      2.00000
     75      -1.6327      2.00000
     76      -1.6312      2.00000
     77      -1.4623      2.00000
     78      -1.4606      2.00000
     79      -1.3584      2.00000
     80      -1.3570      2.00000
     81      -1.2149      2.00000
     82      -1.2090      2.00000
     83      -0.9961      2.00000
     84      -0.9906      2.00000
     85      -0.9604      2.00000
     86      -0.9534      2.00000
     87      -0.9111      2.00000
     88      -0.9095      2.00000
     89      -0.7652      2.00000
     90      -0.7573      2.00000
     91      -0.5585      2.00000
     92      -0.5563      2.00000
     93      -0.4513      2.00000
     94      -0.4434      2.00000
     95      -0.4140      2.00000
     96      -0.4114      2.00000
     97      -0.2348      2.00000
     98      -0.2298      2.00000
     99      -0.1973      2.00000
    100      -0.1957      2.00000
    101      -0.0959      2.00000
    102      -0.0906      2.00000
    103       0.0046      2.00000
    104       0.0055      2.00000
    105       0.0692      2.00000
    106       0.0754      2.00000
    107       0.1136      2.00000
    108       0.1176      2.00000
    109       0.3135      2.00000
    110       0.3207      2.00000
    111       0.4038      2.00000
    112       0.4077      2.00000
    113       0.4852      2.00000
    114       0.4975      2.00000
    115       0.7415      2.00000
    116       0.7478      2.00000
    117       0.8457      2.00000
    118       0.8577      2.00000
    119       1.1233      2.00000
    120       1.1254      2.00000
    121       2.4926      1.78871
    122       2.4957      1.77283
    123       2.5829      1.15944
    124       2.5851      1.14108
    125       2.6355      0.71951
    126       2.6368      0.70896
    127       2.6505      0.60132
    128       2.6512      0.59634
    129       2.6681      0.47190
    130       2.6692      0.46440
    131       2.6823      0.37612
    132       2.6830      0.37190
    133       2.7029      0.25379
    134       2.7036      0.25002
    135       2.7058      0.23839
    136       2.7063      0.23564
    137       2.7268      0.13817
    138       2.7275      0.13558
    139       2.7351      0.10480
    140       2.7355      0.10338
    141       2.7428      0.07679
    142       2.7437      0.07402
    143       2.7492      0.05580
    144       2.7498      0.05411
    145       2.7526      0.04553
    146       2.7532      0.04384
    147       2.7601      0.02433
    148       2.7603      0.02382
    149       2.7684      0.00410
    150       2.7688      0.00312
    151       2.7808     -0.02105
    152       2.7813     -0.02189


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.370 -18.245   0.063  -0.121   0.048  -0.039   0.072  -0.029
-18.245   9.380  -0.030   0.058  -0.023   0.023  -0.045   0.018
  0.063  -0.030  13.395  -0.000   0.002  -6.387   0.000  -0.001
 -0.121   0.058  -0.000  13.387  -0.000   0.000  -6.369  -0.002
  0.048  -0.023   0.002  -0.000  13.384  -0.001  -0.002  -6.373
 -0.039   0.023  -6.387   0.000  -0.001  14.262   0.001   0.003
  0.072  -0.045   0.000  -6.369  -0.002   0.001  14.245   0.002
 -0.029   0.018  -0.001  -0.002  -6.373   0.003   0.002  14.246
  0.003   0.000   0.017  -0.001   0.019  -0.008   0.000  -0.010
  0.001   0.000  -0.037   0.020  -0.001   0.016  -0.010   0.000
 -0.000   0.000  -0.011  -0.047  -0.010   0.006   0.020   0.004
 -0.000   0.000  -0.001   0.014  -0.038   0.000  -0.007   0.016
 -0.004   0.001  -0.021  -0.001   0.014   0.011   0.000  -0.006
 -0.005  -0.000  -0.033   0.002  -0.036   0.017  -0.001   0.020
 -0.001  -0.000   0.070  -0.038   0.002  -0.035   0.021  -0.001
  0.002  -0.001   0.022   0.088   0.018  -0.012  -0.043  -0.009
 -0.000  -0.000   0.002  -0.027   0.072  -0.001   0.015  -0.035
  0.009  -0.002   0.040   0.001  -0.026  -0.022  -0.000   0.013
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.003  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.035   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.000   0.001
 -0.035   0.577   0.015  -0.136   0.041  -0.003   0.024  -0.008  -0.017  -0.058  -0.078   0.034  -0.046  -0.004  -0.012  -0.012
  0.003   0.015   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.019  -0.079   0.012  -0.033   0.015  -0.001  -0.006   0.003
 -0.008  -0.136  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.032   0.015  -0.081   0.000   0.001  -0.004  -0.001  -0.006
  0.004   0.041  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.009  -0.032  -0.033  -0.075   0.035  -0.001  -0.004  -0.002
 -0.000  -0.003  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.020  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.000   0.012  -0.009   0.019   0.002  -0.000   0.002  -0.002   0.003
  0.002  -0.008   0.005  -0.002  -0.006  -0.001   0.000   0.006  -0.003   0.012   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.017   0.019  -0.032   0.009  -0.007   0.012  -0.003   0.359  -0.047   0.104   0.021   0.010   0.052  -0.008   0.018
  0.005  -0.058  -0.079   0.015  -0.032   0.020  -0.009   0.012  -0.047   0.349  -0.051   0.104   0.054  -0.009   0.052  -0.007
  0.013  -0.078   0.012  -0.081  -0.033  -0.005   0.019   0.011   0.104  -0.051   0.331   0.016   0.036   0.019  -0.007   0.045
 -0.004   0.034  -0.033   0.000  -0.075   0.012   0.002   0.018   0.021   0.104   0.016   0.302   0.063   0.001   0.018   0.003
  0.001  -0.046   0.015   0.001   0.035  -0.004  -0.000  -0.009   0.010   0.054   0.036   0.063   0.479   0.002   0.011   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.000  -0.012  -0.006  -0.001  -0.004   0.003  -0.002   0.002  -0.008   0.052  -0.007   0.018   0.011  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.007   0.045   0.003   0.005   0.003  -0.001   0.007
 -0.000   0.005  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.017   0.003   0.044   0.011  -0.000   0.003   0.001
 -0.002  -0.008   0.004   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.011   0.005   0.011   0.067   0.000   0.002   0.001
 -0.012   0.059  -0.028   0.027  -0.074   0.017  -0.014   0.011  -0.119   0.051  -0.149  -0.117  -0.261  -0.018   0.005  -0.022
  0.032  -0.414  -0.005  -0.015  -0.005   0.021  -0.031  -0.000  -0.319   0.143  -0.138   0.030   0.070  -0.050   0.027  -0.021
 -0.005   0.220  -0.156  -0.032   0.074   0.022   0.018  -0.038   0.042  -0.354   0.065  -0.217  -0.252   0.008  -0.061   0.011
  0.000   0.116   0.028  -0.159  -0.022  -0.012   0.020   0.000   0.170  -0.044  -0.097  -0.048  -0.049   0.026  -0.010  -0.015
  0.021  -0.194   0.078   0.055  -0.134  -0.039  -0.008   0.016  -0.042  -0.228   0.031  -0.340  -0.257  -0.004  -0.037   0.004
  0.003   0.057   0.063  -0.002   0.077  -0.031   0.007  -0.027   0.068  -0.269  -0.001  -0.196  -0.239   0.010  -0.045   0.001
 -0.017  -0.022   0.127   0.037  -0.001  -0.029  -0.020   0.001  -0.188   0.201  -0.137   0.047   0.460  -0.032   0.035  -0.019
  0.013  -0.040   0.047  -0.031   0.086  -0.024   0.015  -0.014   0.173  -0.036   0.155   0.133   0.278   0.022  -0.004   0.024
 -0.035   0.449   0.009   0.007  -0.001  -0.022   0.035   0.003   0.346  -0.174   0.161  -0.038  -0.070   0.056  -0.031   0.023
  0.007  -0.237   0.185   0.042  -0.089  -0.031  -0.022   0.043  -0.011   0.426  -0.109   0.253   0.258  -0.006   0.071  -0.015
 -0.000  -0.102  -0.031   0.176   0.028   0.013  -0.024  -0.002  -0.201   0.057   0.134   0.045   0.042  -0.030   0.012   0.020
 -0.023   0.221  -0.091  -0.059   0.152   0.043   0.008  -0.021   0.066   0.250  -0.072   0.390   0.292   0.006   0.041  -0.008
 -0.003  -0.057  -0.072   0.007  -0.090   0.033  -0.009   0.031  -0.057   0.325  -0.016   0.232   0.244  -0.010   0.053  -0.002
  0.017   0.021  -0.144  -0.043  -0.002   0.033   0.022   0.001   0.239  -0.222   0.131  -0.034  -0.556   0.038  -0.039   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0437: real time      0.0437
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7633: real time      0.7633
    STRESS:  cpu time      1.0836: real time      1.0836
    FORCOR:  cpu time      0.0204: real time      0.0207
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5071.95602  4669.81862-14487.13013   -10.32625     2.44710   220.14040
  Hartree  9934.28775  9425.98430 -7307.60694    -5.42844     2.10644    93.35426
  E(xc)   -1031.60151 -1031.06833 -1035.48504    -0.02526     0.00051     0.75447
  Local  -19961.10661-19047.74165 16858.31412    15.80247    -4.54461  -312.72814
  n-local  2084.14102  2083.15541  2097.18867     0.06993    -0.02857    -4.00672
  augment  -544.24939  -543.45293  -539.51430     0.04252    -0.00540     0.02047
  Kinetic  3925.05447  3918.23692  3900.12591    -0.26533    -0.04863     2.90333
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.80761   -11.35703    -0.39707    -0.13036    -0.07315     0.43809
  in kB      -9.97072   -14.50352    -0.50709    -0.16648    -0.09342     0.55946
  external pressure =       -8.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.598E+02 -.127E+03 0.623E+03   0.575E+02 0.124E+03 -.617E+03   0.210E+01 0.340E+01 -.549E+01   -.786E-03 0.215E-01 0.149E-01
   -.907E+02 -.236E+03 -.606E+03   0.876E+02 0.234E+03 0.600E+03   0.308E+01 0.178E+01 0.548E+01   0.212E-02 0.249E-01 0.458E-02
   0.862E+02 -.158E+03 -.209E+02   -.842E+02 0.159E+03 0.171E+02   -.202E+01 -.824E+00 0.379E+01   -.502E-02 0.266E-01 0.174E-01
   -.611E+02 0.128E+03 0.623E+03   0.588E+02 -.125E+03 -.617E+03   0.216E+01 -.345E+01 -.552E+01   -.533E-03 -.164E-01 0.327E-02
   -.903E+02 0.238E+03 -.605E+03   0.873E+02 -.236E+03 0.600E+03   0.304E+01 -.207E+01 0.558E+01   -.748E-03 -.171E-01 -.879E-02
   0.885E+02 0.160E+03 -.165E+02   -.865E+02 -.160E+03 0.128E+02   -.212E+01 0.638E+00 0.380E+01   0.288E-03 -.280E-01 -.187E-02
   0.202E+02 -.272E+02 0.689E+03   -.192E+02 0.264E+02 -.683E+03   -.101E+01 0.365E+00 -.617E+01   0.171E-02 0.919E-03 -.332E-02
   0.907E+00 0.546E+02 -.554E+03   -.144E+01 -.521E+02 0.550E+03   0.506E+00 -.246E+01 0.472E+01   0.554E-02 0.193E-01 0.581E-02
   0.229E+02 0.121E+02 -.849E+02   -.227E+02 -.117E+02 0.818E+02   -.194E+00 -.435E+00 0.316E+01   0.297E-02 0.222E-02 0.796E-02
   0.176E+02 0.240E+02 0.690E+03   -.168E+02 -.233E+02 -.683E+03   -.894E+00 -.169E+00 -.615E+01   -.108E-02 -.148E-01 -.244E-02
   0.502E+00 -.545E+02 -.557E+03   -.106E+01 0.521E+02 0.552E+03   0.584E+00 0.248E+01 0.475E+01   -.200E-02 -.209E-02 0.404E-02
   0.215E+02 -.960E+01 -.855E+02   -.213E+02 0.923E+01 0.822E+02   -.120E+00 0.329E+00 0.337E+01   -.128E-02 -.361E-02 0.546E-02
   0.120E+02 -.499E+02 0.358E+03   -.110E+02 0.507E+02 -.358E+03   -.772E+00 -.120E+01 -.114E+01   0.302E-02 0.708E-02 0.755E-02
   0.134E+02 -.875E+02 -.341E+03   -.140E+02 0.866E+02 0.340E+03   0.543E+00 0.952E+00 0.222E+00   0.891E-02 -.155E-01 0.102E-02
   0.818E+01 -.729E+01 0.262E+02   -.837E+01 0.713E+01 -.259E+02   0.210E+00 0.202E+00 -.201E+00   -.695E-02 0.145E-02 0.287E-02
   0.115E+02 0.513E+02 0.358E+03   -.105E+02 -.520E+02 -.357E+03   -.746E+00 0.117E+01 -.107E+01   -.274E-02 0.407E-02 0.467E-02
   0.143E+02 0.848E+02 -.341E+03   -.149E+02 -.840E+02 0.341E+03   0.512E+00 -.734E+00 0.259E+00   -.568E-02 -.899E-02 -.476E-02
   0.757E+01 0.518E+01 0.269E+02   -.781E+01 -.503E+01 -.267E+02   0.275E+00 -.150E+00 -.146E+00   0.546E-02 -.806E-02 0.315E-02
   0.511E+02 0.524E+02 0.350E+03   -.521E+02 -.520E+02 -.349E+03   0.147E+01 0.135E+00 -.927E-01   0.194E-02 -.750E-02 0.651E-02
   0.110E+03 0.124E+03 -.374E+03   -.109E+03 -.124E+03 0.374E+03   -.513E+00 -.100E+00 -.205E+00   -.338E-02 -.813E-02 -.222E-02
   -.214E+02 0.628E+02 0.385E+02   0.219E+02 -.633E+02 -.388E+02   -.537E+00 0.461E+00 0.362E+00   -.165E-02 -.150E-01 -.369E-02
   0.512E+02 -.519E+02 0.349E+03   -.522E+02 0.515E+02 -.349E+03   0.145E+01 -.140E+00 -.758E-02   -.173E-02 0.975E-02 0.283E-02
   0.110E+03 -.123E+03 -.373E+03   -.109E+03 0.123E+03 0.374E+03   -.507E+00 0.166E+00 -.190E+00   0.887E-02 0.263E-01 0.781E-03
   -.205E+02 -.636E+02 0.379E+02   0.209E+02 0.641E+02 -.383E+02   -.531E+00 -.424E+00 0.387E+00   0.658E-02 0.256E-01 0.207E-01
   -.517E+02 -.736E+02 -.722E+02   0.515E+02 0.728E+02 0.723E+02   0.190E+00 0.808E+00 -.210E-01   -.997E-02 0.568E-02 0.177E-01
   -.226E+02 -.569E+02 0.315E+03   0.235E+02 0.577E+02 -.315E+03   -.144E+01 -.135E+01 -.144E+01   0.214E-02 0.921E-02 0.873E-03
   -.802E+02 -.817E+02 -.350E+03   0.796E+02 0.815E+02 0.350E+03   0.632E+00 0.299E+00 0.713E-01   0.151E-02 0.256E-01 -.318E-03
   -.519E+02 0.718E+02 -.739E+02   0.517E+02 -.710E+02 0.740E+02   0.235E+00 -.738E+00 -.150E+00   0.325E-02 -.567E-02 -.566E-02
   -.213E+02 0.565E+02 0.316E+03   0.222E+02 -.573E+02 -.315E+03   -.147E+01 0.138E+01 -.149E+01   -.305E-03 -.182E-01 0.288E-03
   -.805E+02 0.812E+02 -.351E+03   0.799E+02 -.810E+02 0.351E+03   0.638E+00 -.277E+00 0.838E-01   -.219E-02 -.916E-02 0.278E-02
 -----------------------------------------------------------------------------------------------
   -.476E+01 -.884E-01 -.666E+01   -.853E-13 0.128E-12 -.568E-13   0.475E+01 0.529E-01 0.654E+01   0.826E-02 0.319E-01 0.102E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.198649      0.714797      0.442583
      1.76474      4.20286      4.41591         0.013220     -0.086639     -0.016672
      5.58362      3.20612      2.29523         0.018241     -0.127825     -0.005798
      5.59290     10.85131      0.43811        -0.181457     -0.743587      0.440320
      5.48475     11.14220      4.39954         0.011648     -0.032463      0.041233
      1.87516     12.14191      2.28026        -0.038526      0.029579      0.052056
      0.94817      0.63679      0.43811        -0.055813     -0.487467      0.440631
      0.64587      0.63726      4.24287        -0.017242     -0.023600      0.052885
      6.37654      7.14250      2.26021        -0.029373      0.045717      0.036685
      4.66562     14.69641      0.43811        -0.028440      0.525168      0.435337
      4.35368     14.69462      4.25077         0.019744      0.029116      0.014149
      2.65122      8.20076      2.25266         0.052366     -0.041033      0.093252
      1.06958      7.21918      0.43811         0.249599     -0.415827     -0.286813
      0.90424      6.73011      4.12215        -0.025963      0.043733      0.019729
      6.18030      0.43134      2.29617         0.014209      0.045759      0.048147
      4.78703      8.11402      0.43811         0.260679      0.411078     -0.263265
      4.63243      8.59158      4.10846        -0.045503      0.030350      0.034256
      2.46657     14.90260      2.28750         0.034767     -0.005553      0.099298
      2.71433     10.43072      0.43811         0.515138      0.519187      0.116048
      3.04939     12.36081      4.96081         0.002944     -0.003329      0.008439
      4.72396     12.62492      2.24542        -0.024712     -0.032155     -0.005721
      6.43178      4.90248      0.43811         0.504947     -0.519264      0.157160
      6.77175      2.95814      4.96741        -0.003018      0.038285      0.021233
      1.00619      2.71259      2.25094        -0.037242      0.046331     -0.011498
      3.63260      5.28287      2.53117         0.013345     -0.007115      0.035537
      3.75909      2.19525      0.43811        -0.575125     -0.548408     -0.938810
      2.99946      1.71004      5.18993         0.058481      0.044402     -0.051849
      7.36023     10.04748      2.54007         0.022317      0.036310     -0.013903
      0.04164     13.13795      0.43811        -0.587990      0.567193     -0.955337
     -0.72030     13.62717      5.18278         0.057409     -0.052740     -0.039313
 -----------------------------------------------------------------------------------
    total drift:                               -0.000368     -0.003592     -0.012721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.23591667 eV

  energy  without entropy=     -190.76419304  energy(sigma->0) =     -191.07867546
 
 d Force = 0.7292387E-02[ 0.451E-03, 0.141E-01]  d Energy = 0.7142828E-02 0.150E-03
 d Force =-0.4458018E+02[-0.446E+02,-0.445E+02]  d Ewald  =-0.4457981E+02-0.372E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0254: real time      0.0256


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.80761     -0.13036      0.43809
     -0.13036    -11.35703     -0.07315
      0.43809     -0.07315     -0.39707
  FORCES: max atom, RMS     0.129250    0.059034
  FORCE total and by dimension    0.323344    0.127825
  Stress total and by dimension   13.803152   11.357027


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0055: real time      0.0068
    FEWALD:  cpu time      0.0005: real time      0.0006
    ORTHCH:  cpu time      0.1953: real time      0.1954
     LOOP+:  cpu time     78.2611: real time     78.3910


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9096: real time      1.9106
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9804: real time      1.9813

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.2558264E-01  (-0.4217507E+00)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5095812 magnetization 

 Broyden mixing:
  rms(total) = 0.99033E-01    rms(broyden)= 0.99007E-01
  rms(prec ) = 0.10134E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.32130573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43829361
  PAW double counting   =     19690.25185373   -19358.57020173
  entropy T*S    EENTRO =        -0.47331665
  eigenvalues    EBANDS =     -2267.06461238
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21033429 eV

  energy without entropy =     -190.73701764  energy(sigma->0) =     -191.05256207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0232
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7842: real time      2.7844
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8549: real time      2.8573

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.6388258E-01  (-0.4794377E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5182988 magnetization 

 Broyden mixing:
  rms(total) = 0.40578E+00    rms(broyden)= 0.40573E+00
  rms(prec ) = 0.54587E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0964
  0.0964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12061.99191787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43407580
  PAW double counting   =     19691.74451590   -19360.05914822
  entropy T*S    EENTRO =        -0.44387642
  eigenvalues    EBANDS =     -2267.48682092
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.27421687 eV

  energy without entropy =     -190.83034045  energy(sigma->0) =     -191.12625806


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0211
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      3.3045: real time      3.3108
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.3755: real time      3.3827

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.1369994E-01  (-0.4874409E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.3951593 magnetization 

 Broyden mixing:
  rms(total) = 0.59748E+00    rms(broyden)= 0.59731E+00
  rms(prec ) = 0.83048E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2295
  0.4309  0.0282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.20642426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43417724
  PAW double counting   =     19691.64627354   -19359.96195499
  entropy T*S    EENTRO =        -0.46725221
  eigenvalues    EBANDS =     -2267.26169100
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.28791681 eV

  energy without entropy =     -190.82066460  energy(sigma->0) =     -191.13216608


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0573: real time      3.0625
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0440
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1266: real time      3.1323

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.1437632E+00  (-0.1119853E+00)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.3296053 magnetization 

 Broyden mixing:
  rms(total) = 0.12404E+01    rms(broyden)= 0.12403E+01
  rms(prec ) = 0.17571E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2439
  0.6780  0.0351  0.0187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.67891069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43656372
  PAW double counting   =     19691.50314122   -19359.84309768
  entropy T*S    EENTRO =        -0.41610236
  eigenvalues    EBANDS =     -2266.96222911
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.43168003 eV

  energy without entropy =     -191.01557766  energy(sigma->0) =     -191.29297924


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0198
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9135: real time      2.9632
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0447
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9834: real time      3.0335

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.9941270E-01  (-0.1306697E+00)
 number of electron     251.9999988 magnetization 
 augmentation part      -28.5509082 magnetization 

 Broyden mixing:
  rms(total) = 0.67353E+00    rms(broyden)= 0.67330E+00
  rms(prec ) = 0.91342E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2175
  0.7767  0.0448  0.0310  0.0172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.90039201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44199903
  PAW double counting   =     19691.42950835   -19359.80278178
  entropy T*S    EENTRO =        -0.39025398
  eigenvalues    EBANDS =     -2266.63930181
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.33226733 eV

  energy without entropy =     -190.94201335  energy(sigma->0) =     -191.20218267


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0689: real time      3.0916
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1386: real time      3.1616

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.7234007E-01  (-0.4621077E-01)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.4960499 magnetization 

 Broyden mixing:
  rms(total) = 0.28270E+00    rms(broyden)= 0.28249E+00
  rms(prec ) = 0.38642E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1838
  0.7823  0.0559  0.0317  0.0317  0.0175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.96278290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44186925
  PAW double counting   =     19691.26345877   -19359.65180893
  entropy T*S    EENTRO =        -0.47128449
  eigenvalues    EBANDS =     -2266.40833384
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25992726 eV

  energy without entropy =     -190.78864277  energy(sigma->0) =     -191.10283243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0211
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9969: real time      3.0001
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0678: real time      3.0710

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1279494E-01  (-0.1643992E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5693186 magnetization 

 Broyden mixing:
  rms(total) = 0.11687E+00    rms(broyden)= 0.11674E+00
  rms(prec ) = 0.16417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1669
  0.7692  0.0924  0.0619  0.0331  0.0274  0.0173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.89366402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.44140051
  PAW double counting   =     19691.18532472   -19359.57095248
  entropy T*S    EENTRO =        -0.44742869
  eigenvalues    EBANDS =     -2266.49076723
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24713232 eV

  energy without entropy =     -190.79970363  energy(sigma->0) =     -191.09798942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8456: real time      2.8660
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9162: real time      2.9367

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.6083710E-02  (-0.1046006E-01)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.5171920 magnetization 

 Broyden mixing:
  rms(total) = 0.23078E+00    rms(broyden)= 0.23073E+00
  rms(prec ) = 0.31419E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1720
  0.7134  0.3151  0.0586  0.0421  0.0173  0.0310  0.0263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.91075378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43912093
  PAW double counting   =     19690.85378424   -19359.22829934
  entropy T*S    EENTRO =        -0.47557538
  eigenvalues    EBANDS =     -2266.46044757
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25321603 eV

  energy without entropy =     -190.77764065  energy(sigma->0) =     -191.09469090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9584: real time      3.0126
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0298: real time      3.0840

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.1120785E-02  (-0.1089222E-01)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5406079 magnetization 

 Broyden mixing:
  rms(total) = 0.23481E+00    rms(broyden)= 0.23475E+00
  rms(prec ) = 0.31034E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1764
  0.5914  0.5914  0.0615  0.0615  0.0173  0.0319  0.0319  0.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.63051017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43561632
  PAW double counting   =     19690.15117747   -19358.50451311
  entropy T*S    EENTRO =        -0.45396466
  eigenvalues    EBANDS =     -2266.78109753
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25433681 eV

  energy without entropy =     -190.80037215  energy(sigma->0) =     -191.10301526


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9615: real time      2.9640
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0319: real time      3.0344

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.8959749E-02  (-0.6136011E-02)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5076294 magnetization 

 Broyden mixing:
  rms(total) = 0.95874E-01    rms(broyden)= 0.95791E-01
  rms(prec ) = 0.12443E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1686
  0.6066  0.6066  0.0760  0.0760  0.0461  0.0173  0.0338  0.0301  0.0252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.40470111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43301830
  PAW double counting   =     19689.68182475   -19358.02349993
  entropy T*S    EENTRO =        -0.47049014
  eigenvalues    EBANDS =     -2266.99048380
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24537706 eV

  energy without entropy =     -190.77488692  energy(sigma->0) =     -191.08854702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8798: real time      2.8801
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0432: real time      0.0432
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9492: real time      2.9494

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.1005283E-02  (-0.2618534E-02)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5101656 magnetization 

 Broyden mixing:
  rms(total) = 0.72224E-01    rms(broyden)= 0.72183E-01
  rms(prec ) = 0.93303E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1853
  0.6154  0.6154  0.3468  0.0624  0.0579  0.0507  0.0173  0.0323  0.0302  0.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.45383856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43250122
  PAW double counting   =     19689.55164199   -19357.89032078
  entropy T*S    EENTRO =        -0.47129931
  eigenvalues    EBANDS =     -2266.94201120
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24437178 eV

  energy without entropy =     -190.77307247  energy(sigma->0) =     -191.08727201


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9808: real time      2.9810
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0522: real time      3.0523

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.2606475E-02  (-0.2561925E-02)
 number of electron     251.9999989 magnetization 
 augmentation part      -28.5085685 magnetization 

 Broyden mixing:
  rms(total) = 0.15097E+00    rms(broyden)= 0.15094E+00
  rms(prec ) = 0.19975E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2257
  0.8297  0.8297  0.5069  0.0619  0.0619  0.0552  0.0173  0.0249  0.0342  0.0298
  0.0312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.41602826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43187760
  PAW double counting   =     19689.31270811   -19357.65293893
  entropy T*S    EENTRO =        -0.46944647
  eigenvalues    EBANDS =     -2266.98210518
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24697826 eV

  energy without entropy =     -190.77753178  energy(sigma->0) =     -191.09049610


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0199
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.7779: real time      2.7785
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8479: real time      2.8485

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.3616304E-02  (-0.1787799E-02)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5170436 magnetization 

 Broyden mixing:
  rms(total) = 0.42779E-01    rms(broyden)= 0.42726E-01
  rms(prec ) = 0.54611E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2205
  0.8568  0.8568  0.5038  0.1051  0.0666  0.0666  0.0516  0.0173  0.0249  0.0351
  0.0310  0.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.46690590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43101769
  PAW double counting   =     19688.94131293   -19357.28313585
  entropy T*S    EENTRO =        -0.47184122
  eigenvalues    EBANDS =     -2266.92276448
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24336195 eV

  energy without entropy =     -190.77152073  energy(sigma->0) =     -191.08608155


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6908: real time      2.6910
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7609: real time      2.7611

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.1397553E-03  (-0.6310085E-03)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5160616 magnetization 

 Broyden mixing:
  rms(total) = 0.36630E-01    rms(broyden)= 0.36616E-01
  rms(prec ) = 0.46100E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3534
  1.4972  1.4972  0.6489  0.5749  0.0665  0.0604  0.0604  0.0506  0.0173  0.0249
  0.0347  0.0301  0.0308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.47032062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.43067528
  PAW double counting   =     19688.83911125   -19357.17933069
  entropy T*S    EENTRO =        -0.47190812
  eigenvalues    EBANDS =     -2266.92040416
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24322220 eV

  energy without entropy =     -190.77131408  energy(sigma->0) =     -191.08591949


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.6243: real time      2.6249
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6964: real time      2.6970

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1412678E-03  (-0.6154882E-03)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.4999150 magnetization 

 Broyden mixing:
  rms(total) = 0.41180E-01    rms(broyden)= 0.41168E-01
  rms(prec ) = 0.53243E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3485
  1.5890  1.5890  0.6136  0.6136  0.0973  0.0632  0.0622  0.0622  0.0509  0.0173
  0.0249  0.0347  0.0309  0.0301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.28731017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42553131
  PAW double counting   =     19687.45332771   -19355.77140997
  entropy T*S    EENTRO =        -0.47497699
  eigenvalues    EBANDS =     -2267.11748022
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24336346 eV

  energy without entropy =     -190.76838647  energy(sigma->0) =     -191.08503780


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6454: real time      2.6454
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7156: real time      2.7157

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.4331183E-04  (-0.5093393E-03)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.4967293 magnetization 

 Broyden mixing:
  rms(total) = 0.39401E-01    rms(broyden)= 0.39389E-01
  rms(prec ) = 0.51042E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3844
  1.8297  1.8297  0.6207  0.6207  0.4350  0.0173  0.0638  0.0638  0.0574  0.0574
  0.0504  0.0249  0.0347  0.0301  0.0309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.25944396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42497074
  PAW double counting   =     19687.20945201   -19355.52489587
  entropy T*S    EENTRO =        -0.47607558
  eigenvalues    EBANDS =     -2267.14628237
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24332015 eV

  energy without entropy =     -190.76724458  energy(sigma->0) =     -191.08462829


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0197
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6764: real time      2.6791
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0455: real time      0.0455
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7481: real time      2.7508

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.5093674E-03  (-0.6151299E-03)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5046070 magnetization 

 Broyden mixing:
  rms(total) = 0.63312E-01    rms(broyden)= 0.63301E-01
  rms(prec ) = 0.83152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3802
  1.9123  1.9123  0.6557  0.6557  0.4668  0.0173  0.0657  0.0657  0.0580  0.0580
  0.0249  0.0301  0.0309  0.0347  0.0501  0.0446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.33227963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42456674
  PAW double counting   =     19686.53138973   -19354.84547320
  entropy T*S    EENTRO =        -0.47350914
  eigenvalues    EBANDS =     -2267.07747889
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24382952 eV

  energy without entropy =     -190.77032038  energy(sigma->0) =     -191.08599314


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4659: real time      2.4660
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.5361: real time      2.5362

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.8210088E-03  (-0.4088387E-03)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5049387 magnetization 

 Broyden mixing:
  rms(total) = 0.25245E-01    rms(broyden)= 0.25230E-01
  rms(prec ) = 0.32239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4336
  2.8028  1.5454  0.7139  0.7139  0.5559  0.5559  0.0173  0.0650  0.0650  0.0598
  0.0598  0.0510  0.0249  0.0301  0.0309  0.0347  0.0454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.34220249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42432867
  PAW double counting   =     19686.18946022   -19354.50291140
  entropy T*S    EENTRO =        -0.47367259
  eigenvalues    EBANDS =     -2267.06696580
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24300851 eV

  energy without entropy =     -190.76933592  energy(sigma->0) =     -191.08511765


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      2.3591: real time      2.3592
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0453
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.4309: real time      2.4313

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.3630640E-04  (-0.1274720E-03)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5063473 magnetization 

 Broyden mixing:
  rms(total) = 0.16529E-01    rms(broyden)= 0.16524E-01
  rms(prec ) = 0.21075E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5096
  3.8357  1.3651  0.9110  0.9110  0.6120  0.6120  0.4429  0.0173  0.0651  0.0651
  0.0597  0.0597  0.0510  0.0249  0.0347  0.0309  0.0301  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.39340551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42448579
  PAW double counting   =     19685.33988660   -19353.65289196
  entropy T*S    EENTRO =        -0.47388810
  eigenvalues    EBANDS =     -2267.01611388
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24297220 eV

  energy without entropy =     -190.76908410  energy(sigma->0) =     -191.08500950


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.8507: real time      1.8508
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.9208: real time      1.9209

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5424496E-05  (-0.6137373E-04)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5066370 magnetization 

 Broyden mixing:
  rms(total) = 0.13427E-01    rms(broyden)= 0.13424E-01
  rms(prec ) = 0.17868E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5464
  4.2043  1.2775  1.0799  1.0799  0.6716  0.6716  0.4568  0.4568  0.0173  0.0651
  0.0651  0.0597  0.0597  0.0249  0.0301  0.0309  0.0347  0.0510  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.41612374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42450979
  PAW double counting   =     19684.26946766   -19352.58042734
  entropy T*S    EENTRO =        -0.47415732
  eigenvalues    EBANDS =     -2266.99519070
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24296678 eV

  energy without entropy =     -190.76880947  energy(sigma->0) =     -191.08491434


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6521: real time      1.6522
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7225: real time      1.7226

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1832708E-04  (-0.2621746E-04)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5098819 magnetization 

 Broyden mixing:
  rms(total) = 0.79850E-02    rms(broyden)= 0.79816E-02
  rms(prec ) = 0.10606E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5899
  4.5412  1.3014  1.3014  1.1510  0.7561  0.7561  0.5550  0.5550  0.3962  0.0173
  0.0651  0.0651  0.0597  0.0597  0.0249  0.0301  0.0309  0.0347  0.0510  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.44004465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42515293
  PAW double counting   =     19683.84518089   -19352.15910855
  entropy T*S    EENTRO =        -0.47320230
  eigenvalues    EBANDS =     -2266.96988165
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24294845 eV

  energy without entropy =     -190.76974615  energy(sigma->0) =     -191.08521435


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      1.6592: real time      1.6595
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7304: real time      1.7307

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.4733276E-05  (-0.1240772E-04)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5123209 magnetization 

 Broyden mixing:
  rms(total) = 0.42833E-02    rms(broyden)= 0.42789E-02
  rms(prec ) = 0.56182E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6189
  4.4907  1.4922  1.4922  1.1849  0.8640  0.8640  0.6198  0.6198  0.4997  0.3858
  0.0173  0.0651  0.0651  0.0597  0.0597  0.0249  0.0301  0.0309  0.0347  0.0510
  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.45845409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42556902
  PAW double counting   =     19683.46323211   -19351.77923171
  entropy T*S    EENTRO =        -0.47277160
  eigenvalues    EBANDS =     -2266.95024232
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24294372 eV

  energy without entropy =     -190.77017212  energy(sigma->0) =     -191.08535319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6379: real time      1.6380
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6630: real time      1.6641

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1114575E-05  (-0.5737922E-05)
 number of electron     251.9999990 magnetization 
 augmentation part      -28.5123209 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4735.64393634
  -Hartree energ DENC   =    -12062.46099109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42574555
  PAW double counting   =     19683.26446273   -19351.58127481
  entropy T*S    EENTRO =        -0.47266246
  eigenvalues    EBANDS =     -2266.94717740
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24294261 eV

  energy without entropy =     -190.77028014  energy(sigma->0) =     -191.08538845


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8603       2 -81.8563       3 -81.8169       4 -81.8597       5 -81.8550
       6 -81.8137       7 -81.7567       8 -81.7595       9 -81.8384      10 -81.7549
      11 -81.7592      12 -81.8385      13 -88.5431      14 -88.5885      15 -89.6585
      16 -88.5402      17 -88.5878      18 -89.6655      19 -88.5314      20 -88.6408
      21 -89.5574      22 -88.5189      23 -88.6409      24 -89.5486      25 -89.1438
      26 -88.9353      27 -88.7532      28 -89.1491      29 -88.9427      30 -88.7531
 
 
 
 E-fermi :   2.6015     XC(G=0):  -6.7741     alpha+bet : -7.7536

 Fermi energy:         2.6014508563

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6167      2.00000
      2     -32.6121      2.00000
      3     -32.5991      2.00000
      4     -32.5702      2.00000
      5     -32.5087      2.00000
      6     -32.5073      2.00000
      7     -32.3312      2.00000
      8     -32.3111      2.00000
      9     -32.3045      2.00000
     10     -32.2939      2.00000
     11     -32.2316      2.00000
     12     -32.1907      2.00000
     13     -16.0823      2.00000
     14     -15.9991      2.00000
     15     -15.9770      2.00000
     16     -15.9201      2.00000
     17     -15.7690      2.00000
     18     -15.7258      2.00000
     19     -15.7230      2.00000
     20     -15.7026      2.00000
     21     -15.6542      2.00000
     22     -15.6533      2.00000
     23     -15.6198      2.00000
     24     -15.5755      2.00000
     25     -15.5481      2.00000
     26     -15.5264      2.00000
     27     -15.4999      2.00000
     28     -15.4467      2.00000
     29     -15.4236      2.00000
     30     -15.4204      2.00000
     31     -15.3989      2.00000
     32     -15.3932      2.00000
     33     -15.3134      2.00000
     34     -15.3069      2.00000
     35     -15.2958      2.00000
     36     -15.2665      2.00000
     37     -15.2441      2.00000
     38     -15.2253      2.00000
     39     -15.2158      2.00000
     40     -15.2054      2.00000
     41     -15.1738      2.00000
     42     -15.1567      2.00000
     43     -15.1539      2.00000
     44     -15.0911      2.00000
     45     -15.0394      2.00000
     46     -14.9918      2.00000
     47     -14.9901      2.00000
     48     -14.8451      2.00000
     49     -10.5777      2.00000
     50     -10.3836      2.00000
     51     -10.2809      2.00000
     52     -10.2166      2.00000
     53      -9.9944      2.00000
     54      -9.8712      2.00000
     55      -9.6897      2.00000
     56      -9.6771      2.00000
     57      -9.6614      2.00000
     58      -9.5393      2.00000
     59      -9.5042      2.00000
     60      -9.2880      2.00000
     61      -9.2817      2.00000
     62      -9.2667      2.00000
     63      -9.1295      2.00000
     64      -9.1086      2.00000
     65      -8.9109      2.00000
     66      -8.8535      2.00000
     67      -2.4686      2.00000
     68      -2.4551      2.00000
     69      -2.2716      2.00000
     70      -2.1759      2.00000
     71      -2.0838      2.00000
     72      -1.9322      2.00000
     73      -1.7955      2.00000
     74      -1.7198      2.00000
     75      -1.7002      2.00000
     76      -1.6484      2.00000
     77      -1.4904      2.00000
     78      -1.4528      2.00000
     79      -1.3233      2.00000
     80      -1.1725      2.00000
     81      -1.1575      2.00000
     82      -1.1235      2.00000
     83      -1.0977      2.00000
     84      -0.9960      2.00000
     85      -0.9493      2.00000
     86      -0.9441      2.00000
     87      -0.8197      2.00000
     88      -0.7313      2.00000
     89      -0.7282      2.00000
     90      -0.6942      2.00000
     91      -0.6330      2.00000
     92      -0.5835      2.00000
     93      -0.5318      2.00000
     94      -0.4496      2.00000
     95      -0.4282      2.00000
     96      -0.3883      2.00000
     97      -0.3370      2.00000
     98      -0.2378      2.00000
     99      -0.2058      2.00000
    100      -0.1630      2.00000
    101      -0.1265      2.00000
    102      -0.0861      2.00000
    103       0.0710      2.00000
    104       0.0971      2.00000
    105       0.1165      2.00000
    106       0.1338      2.00000
    107       0.1734      2.00000
    108       0.1766      2.00000
    109       0.2244      2.00000
    110       0.2475      2.00000
    111       0.3279      2.00000
    112       0.3678      2.00000
    113       0.4344      2.00000
    114       0.4744      2.00000
    115       0.5556      2.00000
    116       0.6309      2.00000
    117       0.7830      2.00000
    118       0.8118      2.00000
    119       1.1771      2.00000
    120       1.2386      2.00000
    121       2.2949      2.05234
    122       2.5476      1.43759
    123       2.5510      1.41255
    124       2.5947      1.05676
    125       2.6093      0.93399
    126       2.6421      0.66391
    127       2.6574      0.54662
    128       2.6610      0.51970
    129       2.6616      0.51548
    130       2.6657      0.48648
    131       2.6916      0.31607
    132       2.6986      0.27563
    133       2.6991      0.27292
    134       2.7049      0.24135
    135       2.7067      0.23178
    136       2.7121      0.20403
    137       2.7186      0.17279
    138       2.7224      0.15565
    139       2.7295      0.12552
    140       2.7306      0.12106
    141       2.7419      0.07870
    142       2.7434      0.07341
    143       2.7486      0.05666
    144       2.7519      0.04633
    145       2.7559      0.03466
    146       2.7648      0.01161
    147       2.7669      0.00670
    148       2.7689      0.00208
    149       2.7762     -0.01320
    150       2.7796     -0.01943
    151       2.7843     -0.02757
    152       2.7869     -0.03163

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6156      2.00000
      2     -32.6120      2.00000
      3     -32.5957      2.00000
      4     -32.5749      2.00000
      5     -32.5087      2.00000
      6     -32.5074      2.00000
      7     -32.3267      2.00000
      8     -32.3119      2.00000
      9     -32.3048      2.00000
     10     -32.2978      2.00000
     11     -32.2257      2.00000
     12     -32.1968      2.00000
     13     -16.0687      2.00000
     14     -16.0109      2.00000
     15     -15.9646      2.00000
     16     -15.9318      2.00000
     17     -15.7531      2.00000
     18     -15.7124      2.00000
     19     -15.7027      2.00000
     20     -15.6961      2.00000
     21     -15.6577      2.00000
     22     -15.6063      2.00000
     23     -15.5869      2.00000
     24     -15.5817      2.00000
     25     -15.5479      2.00000
     26     -15.5259      2.00000
     27     -15.5097      2.00000
     28     -15.4447      2.00000
     29     -15.4270      2.00000
     30     -15.4230      2.00000
     31     -15.3924      2.00000
     32     -15.3765      2.00000
     33     -15.3320      2.00000
     34     -15.3111      2.00000
     35     -15.2817      2.00000
     36     -15.2701      2.00000
     37     -15.2411      2.00000
     38     -15.2349      2.00000
     39     -15.2232      2.00000
     40     -15.2208      2.00000
     41     -15.1916      2.00000
     42     -15.1675      2.00000
     43     -15.1315      2.00000
     44     -15.1032      2.00000
     45     -15.0639      2.00000
     46     -15.0282      2.00000
     47     -14.9898      2.00000
     48     -14.9007      2.00000
     49     -10.5067      2.00000
     50     -10.3772      2.00000
     51     -10.2599      2.00000
     52     -10.2174      2.00000
     53      -9.9688      2.00000
     54      -9.8829      2.00000
     55      -9.6877      2.00000
     56      -9.6623      2.00000
     57      -9.6490      2.00000
     58      -9.5175      2.00000
     59      -9.4619      2.00000
     60      -9.3261      2.00000
     61      -9.2842      2.00000
     62      -9.2798      2.00000
     63      -9.1568      2.00000
     64      -9.1409      2.00000
     65      -8.9300      2.00000
     66      -8.8914      2.00000
     67      -2.5281      2.00000
     68      -2.4682      2.00000
     69      -2.1990      2.00000
     70      -2.1587      2.00000
     71      -2.0793      2.00000
     72      -1.8952      2.00000
     73      -1.8523      2.00000
     74      -1.7766      2.00000
     75      -1.6859      2.00000
     76      -1.6523      2.00000
     77      -1.4994      2.00000
     78      -1.4470      2.00000
     79      -1.2989      2.00000
     80      -1.2744      2.00000
     81      -1.1787      2.00000
     82      -1.1512      2.00000
     83      -1.1257      2.00000
     84      -1.0719      2.00000
     85      -0.9386      2.00000
     86      -0.8778      2.00000
     87      -0.7749      2.00000
     88      -0.7680      2.00000
     89      -0.7145      2.00000
     90      -0.7095      2.00000
     91      -0.6620      2.00000
     92      -0.6185      2.00000
     93      -0.5281      2.00000
     94      -0.5019      2.00000
     95      -0.3787      2.00000
     96      -0.3705      2.00000
     97      -0.2939      2.00000
     98      -0.2277      2.00000
     99      -0.2029      2.00000
    100      -0.1634      2.00000
    101      -0.0837      2.00000
    102      -0.0815      2.00000
    103      -0.0188      2.00000
    104       0.0037      2.00000
    105       0.0880      2.00000
    106       0.1111      2.00000
    107       0.1336      2.00000
    108       0.1908      2.00000
    109       0.2244      2.00000
    110       0.2967      2.00000
    111       0.3183      2.00000
    112       0.4133      2.00000
    113       0.4910      2.00000
    114       0.5534      2.00000
    115       0.6772      2.00000
    116       0.6941      2.00000
    117       0.7697      2.00000
    118       0.8637      2.00000
    119       1.1259      2.00000
    120       1.1988      2.00000
    121       2.3910      2.05943
    122       2.5277      1.57954
    123       2.5464      1.44674
    124       2.6142      0.89207
    125       2.6166      0.87261
    126       2.6389      0.68880
    127       2.6519      0.58766
    128       2.6554      0.56111
    129       2.6598      0.52888
    130       2.6754      0.41899
    131       2.6894      0.32925
    132       2.6944      0.29960
    133       2.7039      0.24677
    134       2.7047      0.24206
    135       2.7111      0.20903
    136       2.7121      0.20421
    137       2.7186      0.17312
    138       2.7250      0.14444
    139       2.7255      0.14207
    140       2.7296      0.12496
    141       2.7401      0.08518
    142       2.7415      0.07992
    143       2.7473      0.06053
    144       2.7512      0.04849
    145       2.7524      0.04495
    146       2.7546      0.03841
    147       2.7663      0.00794
    148       2.7670      0.00649
    149       2.7717     -0.00407
    150       2.7724     -0.00551
    151       2.7775     -0.01567
    152       2.7890     -0.03477

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6146      2.00000
      2     -32.6119      2.00000
      3     -32.5873      2.00000
      4     -32.5842      2.00000
      5     -32.5086      2.00000
      6     -32.5073      2.00000
      7     -32.3174      2.00000
      8     -32.3166      2.00000
      9     -32.3052      2.00000
     10     -32.3022      2.00000
     11     -32.2122      2.00000
     12     -32.2103      2.00000
     13     -16.0427      2.00000
     14     -16.0361      2.00000
     15     -15.9496      2.00000
     16     -15.9431      2.00000
     17     -15.7251      2.00000
     18     -15.7232      2.00000
     19     -15.6814      2.00000
     20     -15.6808      2.00000
     21     -15.6134      2.00000
     22     -15.6122      2.00000
     23     -15.5912      2.00000
     24     -15.5869      2.00000
     25     -15.5262      2.00000
     26     -15.5238      2.00000
     27     -15.4490      2.00000
     28     -15.4478      2.00000
     29     -15.4292      2.00000
     30     -15.4283      2.00000
     31     -15.3887      2.00000
     32     -15.3866      2.00000
     33     -15.3307      2.00000
     34     -15.3302      2.00000
     35     -15.2785      2.00000
     36     -15.2775      2.00000
     37     -15.2423      2.00000
     38     -15.2411      2.00000
     39     -15.2255      2.00000
     40     -15.2247      2.00000
     41     -15.1904      2.00000
     42     -15.1892      2.00000
     43     -15.1227      2.00000
     44     -15.1215      2.00000
     45     -15.0868      2.00000
     46     -15.0857      2.00000
     47     -14.9687      2.00000
     48     -14.9677      2.00000
     49     -10.4034      2.00000
     50     -10.3989      2.00000
     51     -10.2319      2.00000
     52     -10.2275      2.00000
     53      -9.9162      2.00000
     54      -9.9102      2.00000
     55      -9.6912      2.00000
     56      -9.6848      2.00000
     57      -9.5453      2.00000
     58      -9.5430      2.00000
     59      -9.4067      2.00000
     60      -9.4030      2.00000
     61      -9.2388      2.00000
     62      -9.2377      2.00000
     63      -9.2300      2.00000
     64      -9.2287      2.00000
     65      -8.9355      2.00000
     66      -8.9333      2.00000
     67      -2.5300      2.00000
     68      -2.5219      2.00000
     69      -2.1230      2.00000
     70      -2.1192      2.00000
     71      -2.0197      2.00000
     72      -2.0148      2.00000
     73      -1.8663      2.00000
     74      -1.8598      2.00000
     75      -1.6044      2.00000
     76      -1.6036      2.00000
     77      -1.5283      2.00000
     78      -1.5200      2.00000
     79      -1.3312      2.00000
     80      -1.3286      2.00000
     81      -1.1830      2.00000
     82      -1.1804      2.00000
     83      -1.0894      2.00000
     84      -1.0838      2.00000
     85      -0.9353      2.00000
     86      -0.9327      2.00000
     87      -0.8476      2.00000
     88      -0.8461      2.00000
     89      -0.6811      2.00000
     90      -0.6729      2.00000
     91      -0.6141      2.00000
     92      -0.6096      2.00000
     93      -0.5048      2.00000
     94      -0.4961      2.00000
     95      -0.3711      2.00000
     96      -0.3677      2.00000
     97      -0.2804      2.00000
     98      -0.2784      2.00000
     99      -0.1638      2.00000
    100      -0.1615      2.00000
    101      -0.0820      2.00000
    102      -0.0779      2.00000
    103      -0.0185      2.00000
    104      -0.0113      2.00000
    105       0.0623      2.00000
    106       0.0653      2.00000
    107       0.1654      2.00000
    108       0.1715      2.00000
    109       0.2364      2.00000
    110       0.2386      2.00000
    111       0.4038      2.00000
    112       0.4052      2.00000
    113       0.5668      2.00000
    114       0.5725      2.00000
    115       0.7383      2.00000
    116       0.7413      2.00000
    117       0.8444      2.00000
    118       0.8536      2.00000
    119       1.1271      2.00000
    120       1.1314      2.00000
    121       2.4897      1.80123
    122       2.4922      1.78902
    123       2.5865      1.12616
    124       2.5882      1.11217
    125       2.6328      0.73815
    126       2.6339      0.72907
    127       2.6499      0.60315
    128       2.6508      0.59652
    129       2.6692      0.46181
    130       2.6702      0.45427
    131       2.6816      0.37808
    132       2.6822      0.37437
    133       2.7000      0.26775
    134       2.7005      0.26493
    135       2.7051      0.23998
    136       2.7053      0.23908
    137       2.7240      0.14867
    138       2.7244      0.14688
    139       2.7349      0.10421
    140       2.7353      0.10273
    141       2.7413      0.08069
    142       2.7417      0.07936
    143       2.7447      0.06905
    144       2.7453      0.06722
    145       2.7551      0.03694
    146       2.7556      0.03555
    147       2.7602      0.02308
    148       2.7607      0.02187
    149       2.7662      0.00832
    150       2.7662      0.00816
    151       2.7792     -0.01885
    152       2.7800     -0.02019

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6167      2.00000
      2     -32.6120      2.00000
      3     -32.5991      2.00000
      4     -32.5703      2.00000
      5     -32.5087      2.00000
      6     -32.5074      2.00000
      7     -32.3311      2.00000
      8     -32.3112      2.00000
      9     -32.3044      2.00000
     10     -32.2940      2.00000
     11     -32.2316      2.00000
     12     -32.1907      2.00000
     13     -16.0824      2.00000
     14     -15.9986      2.00000
     15     -15.9764      2.00000
     16     -15.9194      2.00000
     17     -15.7456      2.00000
     18     -15.7411      2.00000
     19     -15.7160      2.00000
     20     -15.7047      2.00000
     21     -15.6911      2.00000
     22     -15.6369      2.00000
     23     -15.6343      2.00000
     24     -15.5888      2.00000
     25     -15.5112      2.00000
     26     -15.5082      2.00000
     27     -15.4859      2.00000
     28     -15.4535      2.00000
     29     -15.4420      2.00000
     30     -15.4214      2.00000
     31     -15.4190      2.00000
     32     -15.3993      2.00000
     33     -15.3395      2.00000
     34     -15.2890      2.00000
     35     -15.2795      2.00000
     36     -15.2651      2.00000
     37     -15.2346      2.00000
     38     -15.2309      2.00000
     39     -15.2135      2.00000
     40     -15.2064      2.00000
     41     -15.1729      2.00000
     42     -15.1574      2.00000
     43     -15.1345      2.00000
     44     -15.0966      2.00000
     45     -15.0202      2.00000
     46     -15.0124      2.00000
     47     -15.0006      2.00000
     48     -14.8452      2.00000
     49     -10.5474      2.00000
     50     -10.4146      2.00000
     51     -10.2901      2.00000
     52     -10.2142      2.00000
     53     -10.0032      2.00000
     54      -9.8612      2.00000
     55      -9.7373      2.00000
     56      -9.6785      2.00000
     57      -9.5949      2.00000
     58      -9.5648      2.00000
     59      -9.4583      2.00000
     60      -9.3105      2.00000
     61      -9.2912      2.00000
     62      -9.2614      2.00000
     63      -9.1492      2.00000
     64      -9.0921      2.00000
     65      -8.9042      2.00000
     66      -8.8620      2.00000
     67      -2.4693      2.00000
     68      -2.4573      2.00000
     69      -2.2619      2.00000
     70      -2.1753      2.00000
     71      -2.0602      2.00000
     72      -1.9447      2.00000
     73      -1.8047      2.00000
     74      -1.7952      2.00000
     75      -1.6454      2.00000
     76      -1.5479      2.00000
     77      -1.4746      2.00000
     78      -1.4065      2.00000
     79      -1.3742      2.00000
     80      -1.3288      2.00000
     81      -1.1533      2.00000
     82      -1.1062      2.00000
     83      -1.0746      2.00000
     84      -1.0690      2.00000
     85      -1.0128      2.00000
     86      -0.9421      2.00000
     87      -0.7948      2.00000
     88      -0.7637      2.00000
     89      -0.7185      2.00000
     90      -0.6232      2.00000
     91      -0.6190      2.00000
     92      -0.6036      2.00000
     93      -0.5102      2.00000
     94      -0.5044      2.00000
     95      -0.3478      2.00000
     96      -0.3391      2.00000
     97      -0.3043      2.00000
     98      -0.2561      2.00000
     99      -0.1995      2.00000
    100      -0.1567      2.00000
    101      -0.1075      2.00000
    102      -0.0032      2.00000
    103       0.0251      2.00000
    104       0.0526      2.00000
    105       0.1122      2.00000
    106       0.1144      2.00000
    107       0.2006      2.00000
    108       0.2114      2.00000
    109       0.2142      2.00000
    110       0.2550      2.00000
    111       0.2840      2.00000
    112       0.2908      2.00000
    113       0.4223      2.00000
    114       0.5046      2.00000
    115       0.5559      2.00000
    116       0.6616      2.00000
    117       0.7879      2.00000
    118       0.8000      2.00000
    119       1.1934      2.00000
    120       1.2049      2.00000
    121       2.2948      2.05229
    122       2.5462      1.44867
    123       2.5487      1.42994
    124       2.5956      1.04922
    125       2.6114      0.91551
    126       2.6486      0.61302
    127       2.6554      0.56143
    128       2.6598      0.52852
    129       2.6644      0.49559
    130       2.6827      0.37147
    131       2.6851      0.35621
    132       2.6935      0.30511
    133       2.6987      0.27531
    134       2.7001      0.26730
    135       2.7120      0.20447
    136       2.7145      0.19240
    137       2.7186      0.17309
    138       2.7202      0.16555
    139       2.7284      0.12995
    140       2.7378      0.09319
    141       2.7387      0.09010
    142       2.7423      0.07734
    143       2.7475      0.06009
    144       2.7524      0.04484
    145       2.7559      0.03492
    146       2.7634      0.01503
    147       2.7678      0.00449
    148       2.7707     -0.00186
    149       2.7766     -0.01394
    150       2.7800     -0.02031
    151       2.7813     -0.02251
    152       2.7904     -0.03684

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6155      2.00000
      2     -32.6120      2.00000
      3     -32.5957      2.00000
      4     -32.5749      2.00000
      5     -32.5087      2.00000
      6     -32.5073      2.00000
      7     -32.3267      2.00000
      8     -32.3119      2.00000
      9     -32.3047      2.00000
     10     -32.2978      2.00000
     11     -32.2257      2.00000
     12     -32.1967      2.00000
     13     -16.0687      2.00000
     14     -16.0109      2.00000
     15     -15.9636      2.00000
     16     -15.9315      2.00000
     17     -15.7368      2.00000
     18     -15.7313      2.00000
     19     -15.7052      2.00000
     20     -15.6809      2.00000
     21     -15.6484      2.00000
     22     -15.6355      2.00000
     23     -15.6064      2.00000
     24     -15.5780      2.00000
     25     -15.5539      2.00000
     26     -15.5086      2.00000
     27     -15.4906      2.00000
     28     -15.4366      2.00000
     29     -15.4310      2.00000
     30     -15.4190      2.00000
     31     -15.4141      2.00000
     32     -15.3808      2.00000
     33     -15.3280      2.00000
     34     -15.3211      2.00000
     35     -15.2755      2.00000
     36     -15.2611      2.00000
     37     -15.2412      2.00000
     38     -15.2356      2.00000
     39     -15.2211      2.00000
     40     -15.2108      2.00000
     41     -15.1912      2.00000
     42     -15.1733      2.00000
     43     -15.1174      2.00000
     44     -15.1079      2.00000
     45     -15.0580      2.00000
     46     -15.0435      2.00000
     47     -14.9936      2.00000
     48     -14.9005      2.00000
     49     -10.4868      2.00000
     50     -10.3942      2.00000
     51     -10.2648      2.00000
     52     -10.2158      2.00000
     53      -9.9764      2.00000
     54      -9.8876      2.00000
     55      -9.7022      2.00000
     56      -9.6775      2.00000
     57      -9.5924      2.00000
     58      -9.5477      2.00000
     59      -9.4038      2.00000
     60      -9.3495      2.00000
     61      -9.3104      2.00000
     62      -9.2722      2.00000
     63      -9.1722      2.00000
     64      -9.1216      2.00000
     65      -8.9268      2.00000
     66      -8.8983      2.00000
     67      -2.5221      2.00000
     68      -2.4767      2.00000
     69      -2.1859      2.00000
     70      -2.1615      2.00000
     71      -2.0664      2.00000
     72      -1.9004      2.00000
     73      -1.8583      2.00000
     74      -1.8316      2.00000
     75      -1.6886      2.00000
     76      -1.5637      2.00000
     77      -1.5004      2.00000
     78      -1.3974      2.00000
     79      -1.3231      2.00000
     80      -1.3156      2.00000
     81      -1.2192      2.00000
     82      -1.1968      2.00000
     83      -1.0494      2.00000
     84      -1.0136      2.00000
     85      -1.0025      2.00000
     86      -0.9574      2.00000
     87      -0.8164      2.00000
     88      -0.7629      2.00000
     89      -0.7244      2.00000
     90      -0.6843      2.00000
     91      -0.6239      2.00000
     92      -0.6130      2.00000
     93      -0.5099      2.00000
     94      -0.4994      2.00000
     95      -0.3541      2.00000
     96      -0.3098      2.00000
     97      -0.2993      2.00000
     98      -0.2632      2.00000
     99      -0.1934      2.00000
    100      -0.1743      2.00000
    101      -0.1655      2.00000
    102      -0.0715      2.00000
    103       0.0224      2.00000
    104       0.0583      2.00000
    105       0.0774      2.00000
    106       0.1271      2.00000
    107       0.1673      2.00000
    108       0.2233      2.00000
    109       0.2518      2.00000
    110       0.2761      2.00000
    111       0.3008      2.00000
    112       0.3542      2.00000
    113       0.4764      2.00000
    114       0.4876      2.00000
    115       0.6834      2.00000
    116       0.7000      2.00000
    117       0.7756      2.00000
    118       0.8609      2.00000
    119       1.1554      2.00000
    120       1.1942      2.00000
    121       2.3917      2.05895
    122       2.5306      1.56016
    123       2.5444      1.46157
    124       2.6085      0.94017
    125       2.6187      0.85499
    126       2.6380      0.69602
    127       2.6538      0.57304
    128       2.6606      0.52287
    129       2.6614      0.51714
    130       2.6854      0.35444
    131       2.6868      0.34578
    132       2.6938      0.30345
    133       2.6991      0.27275
    134       2.7083      0.22355
    135       2.7088      0.22104
    136       2.7126      0.20157
    137       2.7185      0.17347
    138       2.7264      0.13822
    139       2.7270      0.13605
    140       2.7345      0.10587
    141       2.7364      0.09842
    142       2.7433      0.07377
    143       2.7477      0.05933
    144       2.7496      0.05330
    145       2.7536      0.04130
    146       2.7573      0.03077
    147       2.7621      0.01836
    148       2.7644      0.01262
    149       2.7706     -0.00158
    150       2.7749     -0.01062
    151       2.7793     -0.01907
    152       2.7852     -0.02896

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6146      2.00000
      2     -32.6118      2.00000
      3     -32.5873      2.00000
      4     -32.5842      2.00000
      5     -32.5086      2.00000
      6     -32.5073      2.00000
      7     -32.3174      2.00000
      8     -32.3165      2.00000
      9     -32.3052      2.00000
     10     -32.3022      2.00000
     11     -32.2122      2.00000
     12     -32.2103      2.00000
     13     -16.0427      2.00000
     14     -16.0360      2.00000
     15     -15.9491      2.00000
     16     -15.9426      2.00000
     17     -15.7230      2.00000
     18     -15.7208      2.00000
     19     -15.6778      2.00000
     20     -15.6772      2.00000
     21     -15.6203      2.00000
     22     -15.6190      2.00000
     23     -15.5883      2.00000
     24     -15.5849      2.00000
     25     -15.5415      2.00000
     26     -15.5394      2.00000
     27     -15.4405      2.00000
     28     -15.4396      2.00000
     29     -15.4280      2.00000
     30     -15.4272      2.00000
     31     -15.3921      2.00000
     32     -15.3905      2.00000
     33     -15.3143      2.00000
     34     -15.3126      2.00000
     35     -15.2794      2.00000
     36     -15.2787      2.00000
     37     -15.2447      2.00000
     38     -15.2441      2.00000
     39     -15.2255      2.00000
     40     -15.2243      2.00000
     41     -15.1965      2.00000
     42     -15.1949      2.00000
     43     -15.1181      2.00000
     44     -15.1170      2.00000
     45     -15.0897      2.00000
     46     -15.0888      2.00000
     47     -14.9702      2.00000
     48     -14.9690      2.00000
     49     -10.4020      2.00000
     50     -10.3975      2.00000
     51     -10.2324      2.00000
     52     -10.2279      2.00000
     53      -9.9203      2.00000
     54      -9.9144      2.00000
     55      -9.6915      2.00000
     56      -9.6851      2.00000
     57      -9.5397      2.00000
     58      -9.5368      2.00000
     59      -9.3972      2.00000
     60      -9.3954      2.00000
     61      -9.2837      2.00000
     62      -9.2831      2.00000
     63      -9.1930      2.00000
     64      -9.1912      2.00000
     65      -8.9384      2.00000
     66      -8.9363      2.00000
     67      -2.5302      2.00000
     68      -2.5222      2.00000
     69      -2.1413      2.00000
     70      -2.1379      2.00000
     71      -2.0046      2.00000
     72      -1.9990      2.00000
     73      -1.8580      2.00000
     74      -1.8521      2.00000
     75      -1.6339      2.00000
     76      -1.6324      2.00000
     77      -1.4626      2.00000
     78      -1.4578      2.00000
     79      -1.3566      2.00000
     80      -1.3551      2.00000
     81      -1.2120      2.00000
     82      -1.2082      2.00000
     83      -0.9948      2.00000
     84      -0.9907      2.00000
     85      -0.9572      2.00000
     86      -0.9536      2.00000
     87      -0.9071      2.00000
     88      -0.9052      2.00000
     89      -0.7662      2.00000
     90      -0.7586      2.00000
     91      -0.5560      2.00000
     92      -0.5541      2.00000
     93      -0.4489      2.00000
     94      -0.4419      2.00000
     95      -0.4139      2.00000
     96      -0.4125      2.00000
     97      -0.2334      2.00000
     98      -0.2287      2.00000
     99      -0.1943      2.00000
    100      -0.1929      2.00000
    101      -0.0898      2.00000
    102      -0.0872      2.00000
    103       0.0044      2.00000
    104       0.0065      2.00000
    105       0.0678      2.00000
    106       0.0719      2.00000
    107       0.1154      2.00000
    108       0.1190      2.00000
    109       0.3158      2.00000
    110       0.3220      2.00000
    111       0.4097      2.00000
    112       0.4129      2.00000
    113       0.4929      2.00000
    114       0.4974      2.00000
    115       0.7428      2.00000
    116       0.7465      2.00000
    117       0.8542      2.00000
    118       0.8622      2.00000
    119       1.1345      2.00000
    120       1.1388      2.00000
    121       2.4930      1.78504
    122       2.4953      1.77290
    123       2.5828      1.15705
    124       2.5843      1.14440
    125       2.6352      0.71876
    126       2.6364      0.70896
    127       2.6494      0.60653
    128       2.6504      0.59913
    129       2.6674      0.47381
    130       2.6686      0.46536
    131       2.6821      0.37502
    132       2.6824      0.37323
    133       2.7025      0.25431
    134       2.7028      0.25258
    135       2.7057      0.23702
    136       2.7060      0.23515
    137       2.7268      0.13687
    138       2.7272      0.13505
    139       2.7350      0.10388
    140       2.7351      0.10353
    141       2.7416      0.07975
    142       2.7425      0.07658
    143       2.7487      0.05612
    144       2.7494      0.05409
    145       2.7521      0.04592
    146       2.7527      0.04399
    147       2.7599      0.02402
    148       2.7603      0.02292
    149       2.7680      0.00416
    150       2.7687      0.00249
    151       2.7804     -0.02090
    152       2.7806     -0.02126


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.369 -18.245   0.062  -0.121   0.048  -0.039   0.073  -0.029
-18.245   9.380  -0.030   0.058  -0.023   0.023  -0.045   0.018
  0.062  -0.030  13.394  -0.000   0.002  -6.387   0.000  -0.001
 -0.121   0.058  -0.000  13.386  -0.000   0.000  -6.368  -0.002
  0.048  -0.023   0.002  -0.000  13.383  -0.001  -0.002  -6.372
 -0.039   0.023  -6.387   0.000  -0.001  14.262   0.001   0.003
  0.073  -0.045   0.000  -6.368  -0.002   0.001  14.245   0.002
 -0.029   0.018  -0.001  -0.002  -6.372   0.003   0.002  14.245
  0.003   0.000   0.018  -0.001   0.018  -0.008   0.000  -0.010
  0.000   0.000  -0.037   0.020  -0.001   0.016  -0.010   0.000
 -0.000   0.000  -0.011  -0.047  -0.010   0.006   0.020   0.004
 -0.000   0.000  -0.001   0.014  -0.038   0.000  -0.007   0.016
 -0.004   0.001  -0.021  -0.001   0.014   0.011   0.000  -0.006
 -0.005  -0.000  -0.033   0.002  -0.036   0.017  -0.001   0.020
 -0.001  -0.000   0.070  -0.038   0.002  -0.035   0.021  -0.001
  0.002  -0.001   0.022   0.089   0.019  -0.012  -0.043  -0.009
 -0.000  -0.000   0.002  -0.028   0.072  -0.001   0.015  -0.035
  0.009  -0.002   0.040   0.001  -0.027  -0.022  -0.000   0.013
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.001  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.010  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.986  -0.035   0.004  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.000   0.001
 -0.035   0.579   0.015  -0.136   0.042  -0.003   0.024  -0.008  -0.016  -0.060  -0.078   0.033  -0.047  -0.003  -0.012  -0.012
  0.004   0.015   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.019  -0.079   0.012  -0.033   0.015  -0.001  -0.006   0.003
 -0.008  -0.136  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.032   0.015  -0.081   0.001   0.001  -0.004  -0.001  -0.006
  0.004   0.042  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.008  -0.032  -0.033  -0.075   0.035  -0.001  -0.004  -0.002
 -0.000  -0.003  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.021  -0.005   0.013  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.000   0.012  -0.009   0.019   0.002  -0.000   0.002  -0.002   0.003
  0.002  -0.008   0.005  -0.002  -0.006  -0.001   0.000   0.006  -0.003   0.012   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.016   0.019  -0.032   0.008  -0.007   0.012  -0.003   0.360  -0.048   0.104   0.020   0.010   0.052  -0.009   0.018
  0.005  -0.060  -0.079   0.015  -0.032   0.021  -0.009   0.012  -0.048   0.351  -0.052   0.105   0.054  -0.009   0.052  -0.007
  0.013  -0.078   0.012  -0.081  -0.033  -0.005   0.019   0.011   0.104  -0.052   0.331   0.015   0.036   0.019  -0.007   0.045
 -0.004   0.033  -0.033   0.001  -0.075   0.013   0.002   0.018   0.020   0.105   0.015   0.302   0.063   0.001   0.018   0.003
  0.001  -0.047   0.015   0.001   0.035  -0.004  -0.000  -0.009   0.010   0.054   0.036   0.063   0.480   0.002   0.011   0.005
  0.002  -0.003  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.000  -0.012  -0.006  -0.001  -0.004   0.003  -0.002   0.002  -0.009   0.052  -0.007   0.018   0.011  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.007   0.045   0.003   0.005   0.003  -0.001   0.007
 -0.000   0.005  -0.004  -0.001  -0.006   0.002   0.000   0.003   0.001   0.017   0.003   0.044   0.011  -0.000   0.003   0.001
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.012   0.005   0.011   0.067   0.000   0.002   0.001
 -0.012   0.059  -0.028   0.027  -0.074   0.017  -0.014   0.011  -0.118   0.051  -0.149  -0.117  -0.260  -0.018   0.005  -0.022
  0.032  -0.417  -0.005  -0.015  -0.005   0.021  -0.032   0.000  -0.321   0.147  -0.139   0.034   0.071  -0.051   0.027  -0.021
 -0.005   0.223  -0.156  -0.032   0.074   0.022   0.019  -0.038   0.044  -0.357   0.068  -0.219  -0.253   0.008  -0.061   0.011
  0.000   0.116   0.028  -0.159  -0.022  -0.012   0.020   0.000   0.171  -0.045  -0.098  -0.049  -0.050   0.026  -0.010  -0.015
  0.021  -0.192   0.078   0.055  -0.135  -0.039  -0.007   0.016  -0.040  -0.230   0.033  -0.340  -0.257  -0.004  -0.037   0.005
  0.003   0.059   0.063  -0.002   0.077  -0.031   0.007  -0.027   0.069  -0.272   0.000  -0.195  -0.240   0.010  -0.046   0.001
 -0.017  -0.023   0.127   0.037  -0.001  -0.029  -0.021   0.001  -0.189   0.203  -0.137   0.048   0.460  -0.032   0.035  -0.019
  0.013  -0.040   0.046  -0.031   0.086  -0.024   0.015  -0.014   0.173  -0.037   0.154   0.134   0.278   0.022  -0.004   0.024
 -0.035   0.451   0.009   0.007  -0.001  -0.023   0.036   0.002   0.348  -0.178   0.162  -0.041  -0.071   0.057  -0.032   0.023
  0.007  -0.241   0.186   0.042  -0.089  -0.031  -0.023   0.043  -0.012   0.430  -0.112   0.255   0.258  -0.007   0.072  -0.015
 -0.000  -0.103  -0.031   0.176   0.028   0.013  -0.024  -0.002  -0.203   0.058   0.135   0.046   0.043  -0.030   0.012   0.020
 -0.023   0.218  -0.091  -0.059   0.153   0.044   0.007  -0.020   0.064   0.251  -0.075   0.391   0.292   0.006   0.041  -0.008
 -0.003  -0.060  -0.072   0.007  -0.090   0.034  -0.009   0.031  -0.058   0.328  -0.017   0.232   0.244  -0.010   0.053  -0.002
  0.018   0.023  -0.144  -0.043  -0.002   0.033   0.022   0.000   0.241  -0.223   0.132  -0.036  -0.558   0.038  -0.039   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0447: real time      0.0447
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7604: real time      0.7604
    STRESS:  cpu time      1.0786: real time      1.0786
    FORCOR:  cpu time      0.0205: real time      0.0205
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5090.72261  4680.82568-14507.23738    -7.67259     2.76744   214.91997
  Hartree  9950.07468  9437.45708 -7325.09290    -4.11326     2.21898    90.63582
  E(xc)   -1031.56305 -1031.04342 -1035.47035    -0.01806     0.00111     0.73726
  Local  -19995.69185-19070.13376 16896.04967    11.82906    -4.96786  -304.70989
  n-local  2084.08277  2083.12478  2097.15835     0.04635    -0.01364    -3.91749
  augment  -544.22033  -543.42711  -539.47240     0.03155    -0.00672     0.04062
  Kinetic  3924.94613  3918.06731  3899.83904    -0.18472    -0.07049     2.59993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.93839   -11.41878    -0.51531    -0.08167    -0.07118     0.30622
  in kB     -10.13774   -14.58237    -0.65808    -0.10430    -0.09090     0.39105
  external pressure =       -8.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.599E+02 -.128E+03 0.623E+03   0.576E+02 0.125E+03 -.617E+03   0.213E+01 0.340E+01 -.550E+01   0.293E-02 -.315E-01 -.218E-01
   -.899E+02 -.238E+03 -.606E+03   0.869E+02 0.236E+03 0.600E+03   0.305E+01 0.194E+01 0.544E+01   0.350E-02 -.334E-01 0.953E-02
   0.865E+02 -.161E+03 -.204E+02   -.844E+02 0.162E+03 0.166E+02   -.206E+01 -.638E+00 0.374E+01   -.172E-02 -.604E-01 -.144E-01
   -.610E+02 0.129E+03 0.623E+03   0.586E+02 -.126E+03 -.617E+03   0.217E+01 -.344E+01 -.553E+01   -.651E-02 0.549E-01 -.127E-01
   -.894E+02 0.237E+03 -.606E+03   0.864E+02 -.235E+03 0.600E+03   0.301E+01 -.199E+01 0.554E+01   -.704E-02 0.375E-01 -.285E-02
   0.875E+02 0.160E+03 -.177E+02   -.854E+02 -.161E+03 0.140E+02   -.208E+01 0.631E+00 0.376E+01   0.103E-01 0.406E-01 -.200E-01
   0.196E+02 -.265E+02 0.690E+03   -.187E+02 0.257E+02 -.684E+03   -.960E+00 0.343E+00 -.617E+01   -.915E-03 -.379E-01 -.263E-02
   0.453E+00 0.541E+02 -.556E+03   -.974E+00 -.517E+02 0.551E+03   0.505E+00 -.240E+01 0.482E+01   -.299E-02 -.283E-01 -.163E-01
   0.226E+02 0.127E+02 -.851E+02   -.224E+02 -.123E+02 0.820E+02   -.197E+00 -.444E+00 0.314E+01   -.462E-02 0.861E-02 -.113E-01
   0.175E+02 0.247E+02 0.691E+03   -.166E+02 -.240E+02 -.684E+03   -.862E+00 -.197E+00 -.617E+01   -.222E-03 -.886E-02 0.135E-02
   0.130E+00 -.525E+02 -.558E+03   -.704E+00 0.502E+02 0.554E+03   0.582E+00 0.237E+01 0.481E+01   0.693E-03 0.325E-02 -.281E-01
   0.221E+02 -.984E+01 -.856E+02   -.220E+02 0.942E+01 0.823E+02   -.164E+00 0.340E+00 0.332E+01   0.350E-02 0.290E-01 -.108E-01
   0.119E+02 -.503E+02 0.358E+03   -.109E+02 0.510E+02 -.357E+03   -.744E+00 -.118E+01 -.107E+01   0.641E-02 0.110E-01 -.146E-01
   0.132E+02 -.864E+02 -.341E+03   -.138E+02 0.855E+02 0.341E+03   0.576E+00 0.877E+00 0.245E+00   0.401E-02 0.132E-01 0.939E-02
   0.780E+01 -.631E+01 0.269E+02   -.800E+01 0.620E+01 -.266E+02   0.236E+00 0.120E+00 -.227E+00   -.170E-01 -.157E-01 -.192E-01
   0.113E+02 0.514E+02 0.358E+03   -.103E+02 -.522E+02 -.357E+03   -.720E+00 0.117E+01 -.104E+01   -.708E-02 0.194E-01 -.151E-01
   0.145E+02 0.850E+02 -.341E+03   -.151E+02 -.842E+02 0.341E+03   0.512E+00 -.767E+00 0.274E+00   -.861E-02 0.972E-02 0.586E-02
   0.790E+01 0.545E+01 0.274E+02   -.815E+01 -.530E+01 -.271E+02   0.239E+00 -.142E+00 -.198E+00   0.184E-01 -.439E-02 -.145E-01
   0.514E+02 0.522E+02 0.349E+03   -.524E+02 -.519E+02 -.349E+03   0.145E+01 0.180E+00 -.195E-01   0.521E-02 0.201E-01 -.623E-02
   0.109E+03 0.124E+03 -.374E+03   -.109E+03 -.123E+03 0.374E+03   -.491E+00 -.887E-01 -.197E+00   -.361E-03 0.212E-01 -.123E-02
   -.207E+02 0.634E+02 0.385E+02   0.212E+02 -.639E+02 -.389E+02   -.518E+00 0.463E+00 0.436E+00   -.318E-02 0.326E-01 -.278E-01
   0.517E+02 -.520E+02 0.348E+03   -.526E+02 0.517E+02 -.348E+03   0.144E+01 -.191E+00 0.708E-01   -.684E-02 -.210E-01 -.101E-01
   0.109E+03 -.122E+03 -.374E+03   -.109E+03 0.122E+03 0.374E+03   -.497E+00 0.115E+00 -.191E+00   -.107E-01 -.234E-01 0.778E-03
   -.200E+02 -.639E+02 0.384E+02   0.206E+02 0.645E+02 -.388E+02   -.526E+00 -.479E+00 0.400E+00   -.954E-02 -.339E-01 -.114E-01
   -.522E+02 -.734E+02 -.716E+02   0.520E+02 0.726E+02 0.716E+02   0.216E+00 0.780E+00 -.272E-01   0.978E-02 -.800E-02 -.616E-02
   -.225E+02 -.573E+02 0.316E+03   0.234E+02 0.581E+02 -.315E+03   -.144E+01 -.137E+01 -.145E+01   0.112E-01 -.371E-01 -.729E-03
   -.798E+02 -.816E+02 -.350E+03   0.792E+02 0.814E+02 0.350E+03   0.600E+00 0.264E+00 0.564E-01   0.107E-01 -.267E-01 -.426E-02
   -.518E+02 0.726E+02 -.726E+02   0.516E+02 -.718E+02 0.728E+02   0.203E+00 -.774E+00 -.131E+00   0.515E-02 0.230E-01 -.136E-01
   -.217E+02 0.567E+02 0.316E+03   0.226E+02 -.575E+02 -.315E+03   -.146E+01 0.139E+01 -.148E+01   -.125E-01 0.151E-01 -.387E-02
   -.802E+02 0.816E+02 -.350E+03   0.796E+02 -.814E+02 0.350E+03   0.632E+00 -.272E+00 0.685E-01   -.123E-02 0.141E-01 -.577E-02
 -----------------------------------------------------------------------------------------------
   -.481E+01 -.185E-02 -.645E+01   0.711E-13 0.227E-12 -.568E-13   0.483E+01 0.193E-01 0.673E+01   -.929E-02 -.174E-01 -.269E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.195300      0.747309      0.429257
      1.76948      4.20004      4.41566         0.008352     -0.033940     -0.018177
      5.58457      3.19618      2.29830         0.006681     -0.027763     -0.023211
      5.59290     10.85131      0.43811        -0.180672     -0.760373      0.419852
      5.49099     11.13800      4.40083        -0.002125      0.004307      0.023398
      1.87293     12.14431      2.28683        -0.015549      0.018427      0.022573
      0.94817      0.63679      0.43811        -0.036887     -0.496958      0.461993
      0.65651      0.63768      4.23888        -0.019107     -0.006865      0.052502
      6.37655      7.14312      2.26447        -0.019710      0.037471     -0.003075
      4.66562     14.69641      0.43811        -0.016977      0.534531      0.443128
      4.36609     14.69754      4.24635         0.008715      0.004250      0.022727
      2.65514      8.19949      2.25742         0.008342     -0.052438      0.043994
      1.06958      7.21918      0.43811         0.263599     -0.406654     -0.249940
      0.90518      6.73440      4.12359        -0.012704      0.016703      0.023487
      6.18406      0.43568      2.29562         0.026394     -0.004272      0.033099
      4.78703      8.11402      0.43811         0.273715      0.408424     -0.240839
      4.63377      8.59289      4.11199        -0.039036      0.017094      0.038451
      2.47393     14.90442      2.28959         0.005211      0.000701      0.067145
      2.71433     10.43072      0.43811         0.510520      0.534839      0.147295
      3.05852     12.36459      4.96157         0.009384     -0.001153      0.015179
      4.72222     12.62198      2.24193        -0.016437     -0.025361      0.025084
      6.43178      4.90248      0.43811         0.498546     -0.540779      0.189453
      6.77800      2.96004      4.96936         0.005716      0.016687      0.019938
      1.00507      2.71756      2.24916        -0.031393      0.010585     -0.002916
      3.63395      5.28416      2.53153         0.017261     -0.020825      0.034498
      3.75909      2.19525      0.43811        -0.577108     -0.556311     -0.941705
      3.01841      1.71820      5.17353         0.043742      0.039423     -0.046433
      7.36440     10.05041      2.53789         0.002823      0.018180     -0.001767
      0.04164     13.13795      0.43811        -0.582277      0.575788     -0.949789
     -0.70387     13.62158      5.16642         0.056279     -0.051029     -0.035199
 -----------------------------------------------------------------------------------
    total drift:                                0.004519      0.000096      0.013706


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.24294261 eV

  energy  without entropy=     -190.77028014  energy(sigma->0) =     -191.08538845
 
 d Force = 0.7054396E-02[ 0.503E-02, 0.908E-02]  d Energy = 0.7025932E-02 0.285E-04
 d Force =-0.9666409E+01[-0.970E+01,-0.964E+01]  d Ewald  =-0.9666356E+01-0.533E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0249: real time      0.0249


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -7.93839     -0.08167      0.30622
     -0.08167    -11.41878     -0.07118
      0.30622     -0.07118     -0.51531
  FORCES: max atom, RMS     0.083727    0.038345
  FORCE total and by dimension    0.210026    0.067145
  Stress total and by dimension   13.924188   11.418776
 Conjugate gradient step on ions:
 trial-energy change:   -0.007026  1 .order   -0.007054   -0.009083   -0.005026
  (g-gl).g = 0.377E-02      g.g   = 0.504E-02  gl.gl    = 0.776E-02
 g(Force)  = 0.504E-02   g(Stress)= 0.000E+00 ortho     = 0.167E-03
 gamma     =   0.48537
 trial     =   1.77232
 opt step  =   3.96814  (harmonic =   3.96814) maximal distance =0.04243570
 next E    =  -191.246085   (d E  =  -0.01017)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0055: real time      0.0065
    FEWALD:  cpu time      0.0005: real time      0.0006
    ORTHCH:  cpu time      0.2130: real time      0.2131
     LOOP+:  cpu time     63.4440: real time     63.6227


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time      1.9270: real time      1.9285
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9971: real time      1.9987

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.4742803E-01  (-0.6471530E+00)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5076187 magnetization 

 Broyden mixing:
  rms(total) = 0.12423E+00    rms(broyden)= 0.12420E+00
  rms(prec ) = 0.12705E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.59768280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.41874717
  PAW double counting   =     19683.05069123   -19351.36894413
  entropy T*S    EENTRO =        -0.47400572
  eigenvalues    EBANDS =     -2266.81229908
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.19551569 eV

  energy without entropy =     -190.72150997  energy(sigma->0) =     -191.03751379


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0209
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time      2.7947: real time      2.8042
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8649: real time      2.8751

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.9451377E-01  (-0.7262123E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5123104 magnetization 

 Broyden mixing:
  rms(total) = 0.46631E+00    rms(broyden)= 0.46625E+00
  rms(prec ) = 0.62411E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1085
  0.1085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.16432109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.41305428
  PAW double counting   =     19686.19629961   -19354.50747322
  entropy T*S    EENTRO =        -0.43672027
  eigenvalues    EBANDS =     -2267.37884640
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.29002947 eV

  energy without entropy =     -190.85330920  energy(sigma->0) =     -191.14445604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0212
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.2206: real time      3.2223
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2921: real time      3.2940

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.2804440E-01  (-0.7209987E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.3299134 magnetization 

 Broyden mixing:
  rms(total) = 0.75269E+00    rms(broyden)= 0.75248E+00
  rms(prec ) = 0.10319E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2734
  0.5166  0.0301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.47353997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.41329930
  PAW double counting   =     19686.05359992   -19354.36685244
  entropy T*S    EENTRO =        -0.46652376
  eigenvalues    EBANDS =     -2267.06603454
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.31807387 eV

  energy without entropy =     -190.85155011  energy(sigma->0) =     -191.16256595


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.1413: real time      3.1505
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0448
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2119: real time      3.2212

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1947388E+00  (-0.1580268E+00)
 number of electron     251.9999994 magnetization 
 augmentation part      -28.3183585 magnetization 

 Broyden mixing:
  rms(total) = 0.14260E+01    rms(broyden)= 0.14258E+01
  rms(prec ) = 0.20183E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2547
  0.7056  0.0380  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12075.16166814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.41851142
  PAW double counting   =     19685.86577773   -19354.22701682
  entropy T*S    EENTRO =        -0.37472834
  eigenvalues    EBANDS =     -2266.62166613
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.51281264 eV

  energy without entropy =     -191.13808430  energy(sigma->0) =     -191.38790320


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0197
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9607: real time      2.9652
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0304: real time      3.0350

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1399225E+00  (-0.1662337E+00)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.5725814 magnetization 

 Broyden mixing:
  rms(total) = 0.82576E+00    rms(broyden)= 0.82550E+00
  rms(prec ) = 0.11497E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2181
  0.7747  0.0506  0.0294  0.0177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12075.42009509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42495367
  PAW double counting   =     19685.80241109   -19354.20242613
  entropy T*S    EENTRO =        -0.35027549
  eigenvalues    EBANDS =     -2266.21543585
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.37289018 eV

  energy without entropy =     -191.02261468  energy(sigma->0) =     -191.25613168


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0214
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9983: real time      2.9997
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0698: real time      3.0714

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.1079688E+00  (-0.6341372E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.5028279 magnetization 

 Broyden mixing:
  rms(total) = 0.32160E+00    rms(broyden)= 0.32138E+00
  rms(prec ) = 0.44075E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1835
  0.7774  0.0578  0.0321  0.0321  0.0180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12075.47799838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42474855
  PAW double counting   =     19685.61889367   -19354.03499458
  entropy T*S    EENTRO =        -0.46701289
  eigenvalues    EBANDS =     -2265.91653536
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.26492137 eV

  energy without entropy =     -190.79790848  energy(sigma->0) =     -191.10925040


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.9155: real time      2.9456
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9860: real time      3.0161

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.1355715E-01  (-0.2290048E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5916925 magnetization 

 Broyden mixing:
  rms(total) = 0.13921E+00    rms(broyden)= 0.13908E+00
  rms(prec ) = 0.19715E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1726
  0.7574  0.1350  0.0649  0.0342  0.0264  0.0177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12075.39996127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42402709
  PAW double counting   =     19685.50894748   -19353.92186120
  entropy T*S    EENTRO =        -0.44103697
  eigenvalues    EBANDS =     -2266.00945699
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25136422 eV

  energy without entropy =     -190.81032725  energy(sigma->0) =     -191.10435190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9273: real time      2.9742
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9982: real time      3.0452

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.1286129E-01  (-0.1688328E-01)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.5203480 magnetization 

 Broyden mixing:
  rms(total) = 0.30594E+00    rms(broyden)= 0.30588E+00
  rms(prec ) = 0.41469E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1792
  0.6842  0.3885  0.0576  0.0492  0.0177  0.0316  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12075.35857775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.42000200
  PAW double counting   =     19684.88035493   -19353.27084018
  entropy T*S    EENTRO =        -0.47359984
  eigenvalues    EBANDS =     -2266.04954230
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.26422551 eV

  energy without entropy =     -190.79062568  energy(sigma->0) =     -191.10635890


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8832: real time      2.8842
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9530: real time      2.9543

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.3762108E-02  (-0.1486212E-01)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5285791 magnetization 

 Broyden mixing:
  rms(total) = 0.27262E+00    rms(broyden)= 0.27254E+00
  rms(prec ) = 0.35889E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1760
  0.5877  0.5877  0.0626  0.0626  0.0177  0.0353  0.0247  0.0299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.89279408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.41517894
  PAW double counting   =     19683.90775789   -19352.26918409
  entropy T*S    EENTRO =        -0.45498263
  eigenvalues    EBANDS =     -2266.55441707
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.26046341 eV

  energy without entropy =     -190.80548078  energy(sigma->0) =     -191.10880253


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8657: real time      2.8669
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9364: real time      2.9378

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.1020216E-01  (-0.8392535E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5094937 magnetization 

 Broyden mixing:
  rms(total) = 0.12515E+00    rms(broyden)= 0.12506E+00
  rms(prec ) = 0.16460E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1682
  0.6026  0.6026  0.0778  0.0778  0.0457  0.0177  0.0360  0.0289  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.72631169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.41271795
  PAW double counting   =     19683.46731042   -19351.81819230
  entropy T*S    EENTRO =        -0.46982346
  eigenvalues    EBANDS =     -2266.70393980
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25026125 eV

  energy without entropy =     -190.78043779  energy(sigma->0) =     -191.09365343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0716: real time      3.0736
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1424: real time      3.1445

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.1607258E-02  (-0.4324545E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5063958 magnetization 

 Broyden mixing:
  rms(total) = 0.93282E-01    rms(broyden)= 0.93224E-01
  rms(prec ) = 0.12151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2023
  0.6603  0.6603  0.4206  0.0621  0.0621  0.0533  0.0177  0.0341  0.0281  0.0247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.76520799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.41203198
  PAW double counting   =     19683.27890780   -19351.62570369
  entropy T*S    EENTRO =        -0.47190696
  eigenvalues    EBANDS =     -2266.66475276
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24865399 eV

  energy without entropy =     -190.77674704  energy(sigma->0) =     -191.09135167


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.9232: real time      2.9249
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9940: real time      2.9959

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.4145707E-02  (-0.4581887E-02)
 number of electron     251.9999991 magnetization 
 augmentation part      -28.5080992 magnetization 

 Broyden mixing:
  rms(total) = 0.19250E+00    rms(broyden)= 0.19247E+00
  rms(prec ) = 0.25222E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2205
  0.8081  0.8081  0.4903  0.0625  0.0625  0.0549  0.0177  0.0358  0.0331  0.0247
  0.0279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.71348108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.41088886
  PAW double counting   =     19682.76868840   -19351.11818010
  entropy T*S    EENTRO =        -0.46868580
  eigenvalues    EBANDS =     -2266.72000761
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25279970 eV

  energy without entropy =     -190.78411390  energy(sigma->0) =     -191.09657110


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8919: real time      2.8932
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9633: real time      2.9648

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.5791578E-02  (-0.2819628E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5190713 magnetization 

 Broyden mixing:
  rms(total) = 0.64471E-01    rms(broyden)= 0.64407E-01
  rms(prec ) = 0.83368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2135
  0.8367  0.8367  0.4922  0.0707  0.0707  0.0644  0.0493  0.0177  0.0379  0.0332
  0.0247  0.0279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.79755508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.41027139
  PAW double counting   =     19682.42293321   -19350.77369468
  entropy T*S    EENTRO =        -0.47133949
  eigenvalues    EBANDS =     -2266.62560111
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24700812 eV

  energy without entropy =     -190.77566863  energy(sigma->0) =     -191.08989496


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.8851: real time      2.8861
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9551: real time      2.9562

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4364728E-03  (-0.1288675E-02)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5186762 magnetization 

 Broyden mixing:
  rms(total) = 0.49220E-01    rms(broyden)= 0.49195E-01
  rms(prec ) = 0.61921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3402
  1.4365  1.4365  0.6737  0.5056  0.0634  0.0611  0.0611  0.0177  0.0471  0.0247
  0.0279  0.0355  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.79706866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40987048
  PAW double counting   =     19682.29783523   -19350.64700318
  entropy T*S    EENTRO =        -0.47161750
  eigenvalues    EBANDS =     -2266.62656564
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24657165 eV

  energy without entropy =     -190.77495415  energy(sigma->0) =     -191.08936582


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0211
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5875: real time      2.5888
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.6584: real time      2.6598

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2424090E-03  (-0.9669177E-03)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.4939330 magnetization 

 Broyden mixing:
  rms(total) = 0.54843E-01    rms(broyden)= 0.54825E-01
  rms(prec ) = 0.70403E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3358
  1.5277  1.5277  0.6721  0.5166  0.0855  0.0632  0.0632  0.0603  0.0474  0.0177
  0.0247  0.0355  0.0279  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.54870466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40288325
  PAW double counting   =     19680.47127721   -19348.78779154
  entropy T*S    EENTRO =        -0.47658891
  eigenvalues    EBANDS =     -2266.89586703
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24681406 eV

  energy without entropy =     -190.77022515  energy(sigma->0) =     -191.08795109


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8679: real time      2.8710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9376: real time      2.9409

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.2164743E-04  (-0.9192963E-03)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.4886705 magnetization 

 Broyden mixing:
  rms(total) = 0.59323E-01    rms(broyden)= 0.59307E-01
  rms(prec ) = 0.77366E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3788
  1.8066  1.8066  0.6212  0.6212  0.4113  0.0620  0.0620  0.0622  0.0177  0.0475
  0.0247  0.0279  0.0355  0.0320  0.0435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.49250577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40209088
  PAW double counting   =     19680.15918073   -19348.47171774
  entropy T*S    EENTRO =        -0.47741737
  eigenvalues    EBANDS =     -2266.95444407
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24683571 eV

  energy without entropy =     -190.76941834  energy(sigma->0) =     -191.08769658


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0198
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.7087: real time      2.7100
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0438
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7781: real time      2.7798

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.8751933E-05  (-0.6963157E-03)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.4968550 magnetization 

 Broyden mixing:
  rms(total) = 0.56306E-01    rms(broyden)= 0.56294E-01
  rms(prec ) = 0.72920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3685
  1.8627  1.8627  0.6350  0.6350  0.4181  0.0671  0.0671  0.0600  0.0600  0.0177
  0.0470  0.0247  0.0279  0.0355  0.0320  0.0432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.57089726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40138769
  PAW double counting   =     19679.06471155   -19347.37404229
  entropy T*S    EENTRO =        -0.47532231
  eigenvalues    EBANDS =     -2266.88064197
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24682695 eV

  energy without entropy =     -190.77150464  energy(sigma->0) =     -191.08838618


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0202
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      2.4938: real time      2.4947
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.5640: real time      2.5650

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.5968219E-03  (-0.4404426E-03)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.4992998 magnetization 

 Broyden mixing:
  rms(total) = 0.30932E-01    rms(broyden)= 0.30918E-01
  rms(prec ) = 0.39194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4356
  2.8918  1.5009  0.7445  0.7445  0.5242  0.5242  0.0620  0.0620  0.0630  0.0606
  0.0177  0.0475  0.0247  0.0279  0.0355  0.0320  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.59405093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40118852
  PAW double counting   =     19678.77051812   -19347.07900779
  entropy T*S    EENTRO =        -0.47464417
  eigenvalues    EBANDS =     -2266.85821150
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24623013 eV

  energy without entropy =     -190.77158596  energy(sigma->0) =     -191.08801541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0197
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4346: real time      2.4358
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.5051: real time      2.5066

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1121428E-03  (-0.1440134E-03)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5013766 magnetization 

 Broyden mixing:
  rms(total) = 0.18756E-01    rms(broyden)= 0.18750E-01
  rms(prec ) = 0.23495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5045
  3.8236  1.3636  0.9090  0.9090  0.5933  0.5933  0.4129  0.0619  0.0619  0.0621
  0.0621  0.0177  0.0475  0.0247  0.0279  0.0355  0.0320  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.66832393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40124262
  PAW double counting   =     19677.30817171   -19345.61445676
  entropy T*S    EENTRO =        -0.47487768
  eigenvalues    EBANDS =     -2266.78585157
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24611799 eV

  energy without entropy =     -190.77124030  energy(sigma->0) =     -191.08782543


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0212
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.1093: real time      2.1100
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1808: real time      2.1822

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.1879131E-04  (-0.8195458E-04)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5026211 magnetization 

 Broyden mixing:
  rms(total) = 0.15400E-01    rms(broyden)= 0.15395E-01
  rms(prec ) = 0.20149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5517
  4.2837  1.3011  1.1085  1.1085  0.6796  0.6796  0.4404  0.4040  0.0619  0.0619
  0.0621  0.0621  0.0177  0.0475  0.0247  0.0279  0.0355  0.0320  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.69652812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40139653
  PAW double counting   =     19675.93814105   -19344.24214802
  entropy T*S    EENTRO =        -0.47523370
  eigenvalues    EBANDS =     -2266.75970457
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24609920 eV

  energy without entropy =     -190.77086550  energy(sigma->0) =     -191.08768797


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0217
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      1.7813: real time      1.7818
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8521: real time      1.8539

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2960133E-04  (-0.4290585E-04)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5092681 magnetization 

 Broyden mixing:
  rms(total) = 0.80673E-02    rms(broyden)= 0.80605E-02
  rms(prec ) = 0.10363E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5935
  4.5254  1.3456  1.3456  1.1460  0.7813  0.7813  0.6235  0.4764  0.3692  0.0619
  0.0619  0.0621  0.0621  0.0177  0.0475  0.0247  0.0279  0.0355  0.0320  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.74944193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40274526
  PAW double counting   =     19675.20114272   -19343.51102333
  entropy T*S    EENTRO =        -0.47347975
  eigenvalues    EBANDS =     -2266.70399020
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24606960 eV

  energy without entropy =     -190.77258985  energy(sigma->0) =     -191.08824301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0204
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      1.6771: real time      1.6784
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7486: real time      1.7500

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.8381227E-05  (-0.1698885E-04)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5107167 magnetization 

 Broyden mixing:
  rms(total) = 0.54840E-02    rms(broyden)= 0.54785E-02
  rms(prec ) = 0.71671E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6264
  4.5680  1.5811  1.5811  1.1276  0.8794  0.8794  0.6191  0.6191  0.4610  0.3625
  0.0619  0.0619  0.0621  0.0621  0.0177  0.0475  0.0247  0.0279  0.0355  0.0320
  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.76641076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40324818
  PAW double counting   =     19674.71555502   -19343.02787719
  entropy T*S    EENTRO =        -0.47346457
  eigenvalues    EBANDS =     -2266.68508953
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24606122 eV

  energy without entropy =     -190.77259664  energy(sigma->0) =     -191.08823969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6576: real time      1.6589
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7276: real time      1.7292

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3328176E-05  (-0.1023905E-04)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5112922 magnetization 

 Broyden mixing:
  rms(total) = 0.35069E-02    rms(broyden)= 0.35008E-02
  rms(prec ) = 0.44677E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6753
  4.6978  1.9419  1.9419  0.9874  0.9874  1.0590  0.6867  0.6867  0.5712  0.4655
  0.3544  0.0619  0.0619  0.0621  0.0621  0.0177  0.0475  0.0247  0.0279  0.0355
  0.0320  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.77129862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40353674
  PAW double counting   =     19674.46925410   -19342.78327690
  entropy T*S    EENTRO =        -0.47318173
  eigenvalues    EBANDS =     -2266.67906911
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24605789 eV

  energy without entropy =     -190.77287615  energy(sigma->0) =     -191.08833064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6608: real time      1.6767
       DOS:  cpu time      0.0033: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      1.6888: real time      1.7062

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.9293435E-06  (-0.6883950E-05)
 number of electron     251.9999992 magnetization 
 augmentation part      -28.5112922 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.58491358
  -Hartree energ DENC   =    -12074.77134033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.40361389
  PAW double counting   =     19674.25656441   -19342.57204588
  entropy T*S    EENTRO =        -0.47309246
  eigenvalues    EBANDS =     -2266.67773422
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.24605696 eV

  energy without entropy =     -190.77296450  energy(sigma->0) =     -191.08835947


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8603       2 -81.8562       3 -81.8173       4 -81.8600       5 -81.8559
       6 -81.8158       7 -81.7574       8 -81.7595       9 -81.8395      10 -81.7558
      11 -81.7590      12 -81.8402      13 -88.5293      14 -88.5809      15 -89.6682
      16 -88.5342      17 -88.5983      18 -89.6673      19 -88.5182      20 -88.6400
      21 -89.5545      22 -88.5027      23 -88.6408      24 -89.5522      25 -89.1364
      26 -88.9349      27 -88.7636      28 -89.1517      29 -88.9417      30 -88.7604
 
 
 
 E-fermi :   2.6009     XC(G=0):  -6.7739     alpha+bet : -7.7536

 Fermi energy:         2.6009340763

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6154      2.00000
      2     -32.6094      2.00000
      3     -32.5985      2.00000
      4     -32.5712      2.00000
      5     -32.5098      2.00000
      6     -32.5068      2.00000
      7     -32.3332      2.00000
      8     -32.3110      2.00000
      9     -32.3065      2.00000
     10     -32.2958      2.00000
     11     -32.2314      2.00000
     12     -32.1905      2.00000
     13     -16.0846      2.00000
     14     -16.0022      2.00000
     15     -15.9767      2.00000
     16     -15.9211      2.00000
     17     -15.7674      2.00000
     18     -15.7262      2.00000
     19     -15.7216      2.00000
     20     -15.7021      2.00000
     21     -15.6546      2.00000
     22     -15.6514      2.00000
     23     -15.6189      2.00000
     24     -15.5708      2.00000
     25     -15.5450      2.00000
     26     -15.5264      2.00000
     27     -15.4985      2.00000
     28     -15.4469      2.00000
     29     -15.4226      2.00000
     30     -15.4190      2.00000
     31     -15.3971      2.00000
     32     -15.3916      2.00000
     33     -15.3102      2.00000
     34     -15.3049      2.00000
     35     -15.2922      2.00000
     36     -15.2672      2.00000
     37     -15.2429      2.00000
     38     -15.2264      2.00000
     39     -15.2156      2.00000
     40     -15.2065      2.00000
     41     -15.1749      2.00000
     42     -15.1585      2.00000
     43     -15.1544      2.00000
     44     -15.0892      2.00000
     45     -15.0396      2.00000
     46     -14.9916      2.00000
     47     -14.9897      2.00000
     48     -14.8437      2.00000
     49     -10.5799      2.00000
     50     -10.3886      2.00000
     51     -10.2809      2.00000
     52     -10.2194      2.00000
     53      -9.9920      2.00000
     54      -9.8695      2.00000
     55      -9.6953      2.00000
     56      -9.6756      2.00000
     57      -9.6578      2.00000
     58      -9.5398      2.00000
     59      -9.5062      2.00000
     60      -9.2866      2.00000
     61      -9.2836      2.00000
     62      -9.2669      2.00000
     63      -9.1214      2.00000
     64      -9.1020      2.00000
     65      -8.9039      2.00000
     66      -8.8498      2.00000
     67      -2.4713      2.00000
     68      -2.4571      2.00000
     69      -2.2740      2.00000
     70      -2.1842      2.00000
     71      -2.0855      2.00000
     72      -1.9343      2.00000
     73      -1.7967      2.00000
     74      -1.7235      2.00000
     75      -1.6993      2.00000
     76      -1.6525      2.00000
     77      -1.4872      2.00000
     78      -1.4524      2.00000
     79      -1.3194      2.00000
     80      -1.1723      2.00000
     81      -1.1562      2.00000
     82      -1.1199      2.00000
     83      -1.0930      2.00000
     84      -0.9977      2.00000
     85      -0.9490      2.00000
     86      -0.9427      2.00000
     87      -0.8196      2.00000
     88      -0.7338      2.00000
     89      -0.7301      2.00000
     90      -0.6926      2.00000
     91      -0.6339      2.00000
     92      -0.5852      2.00000
     93      -0.5311      2.00000
     94      -0.4470      2.00000
     95      -0.4256      2.00000
     96      -0.3864      2.00000
     97      -0.3366      2.00000
     98      -0.2261      2.00000
     99      -0.2038      2.00000
    100      -0.1606      2.00000
    101      -0.1148      2.00000
    102      -0.0830      2.00000
    103       0.0688      2.00000
    104       0.1003      2.00000
    105       0.1233      2.00000
    106       0.1427      2.00000
    107       0.1717      2.00000
    108       0.1789      2.00000
    109       0.2259      2.00000
    110       0.2464      2.00000
    111       0.3324      2.00000
    112       0.3701      2.00000
    113       0.4423      2.00000
    114       0.4799      2.00000
    115       0.5535      2.00000
    116       0.6350      2.00000
    117       0.7884      2.00000
    118       0.8201      2.00000
    119       1.1901      2.00000
    120       1.2547      2.00000
    121       2.2884      2.04957
    122       2.5480      1.43070
    123       2.5505      1.41242
    124       2.5943      1.05636
    125       2.6087      0.93441
    126       2.6419      0.66112
    127       2.6570      0.54561
    128       2.6596      0.52607
    129       2.6612      0.51481
    130       2.6653      0.48545
    131       2.6914      0.31431
    132       2.6981      0.27531
    133       2.6988      0.27183
    134       2.7044      0.24082
    135       2.7061      0.23204
    136       2.7119      0.20270
    137       2.7182      0.17249
    138       2.7214      0.15782
    139       2.7287      0.12644
    140       2.7303      0.12032
    141       2.7413      0.07898
    142       2.7432      0.07241
    143       2.7481      0.05660
    144       2.7516      0.04577
    145       2.7559      0.03327
    146       2.7644      0.01123
    147       2.7661      0.00720
    148       2.7684      0.00195
    149       2.7754     -0.01261
    150       2.7787     -0.01883
    151       2.7842     -0.02821
    152       2.7861     -0.03125

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6140      2.00000
      2     -32.6092      2.00000
      3     -32.5956      2.00000
      4     -32.5758      2.00000
      5     -32.5098      2.00000
      6     -32.5068      2.00000
      7     -32.3286      2.00000
      8     -32.3122      2.00000
      9     -32.3066      2.00000
     10     -32.2997      2.00000
     11     -32.2255      2.00000
     12     -32.1966      2.00000
     13     -16.0709      2.00000
     14     -16.0134      2.00000
     15     -15.9648      2.00000
     16     -15.9328      2.00000
     17     -15.7517      2.00000
     18     -15.7111      2.00000
     19     -15.7034      2.00000
     20     -15.6957      2.00000
     21     -15.6565      2.00000
     22     -15.6048      2.00000
     23     -15.5831      2.00000
     24     -15.5792      2.00000
     25     -15.5462      2.00000
     26     -15.5241      2.00000
     27     -15.5098      2.00000
     28     -15.4451      2.00000
     29     -15.4260      2.00000
     30     -15.4219      2.00000
     31     -15.3917      2.00000
     32     -15.3743      2.00000
     33     -15.3301      2.00000
     34     -15.3083      2.00000
     35     -15.2799      2.00000
     36     -15.2680      2.00000
     37     -15.2404      2.00000
     38     -15.2357      2.00000
     39     -15.2229      2.00000
     40     -15.2219      2.00000
     41     -15.1925      2.00000
     42     -15.1684      2.00000
     43     -15.1321      2.00000
     44     -15.1017      2.00000
     45     -15.0645      2.00000
     46     -15.0280      2.00000
     47     -14.9895      2.00000
     48     -14.8997      2.00000
     49     -10.5090      2.00000
     50     -10.3821      2.00000
     51     -10.2601      2.00000
     52     -10.2201      2.00000
     53      -9.9667      2.00000
     54      -9.8806      2.00000
     55      -9.6861      2.00000
     56      -9.6605      2.00000
     57      -9.6553      2.00000
     58      -9.5197      2.00000
     59      -9.4612      2.00000
     60      -9.3234      2.00000
     61      -9.2830      2.00000
     62      -9.2806      2.00000
     63      -9.1519      2.00000
     64      -9.1358      2.00000
     65      -8.9225      2.00000
     66      -8.8860      2.00000
     67      -2.5314      2.00000
     68      -2.4710      2.00000
     69      -2.2015      2.00000
     70      -2.1645      2.00000
     71      -2.0804      2.00000
     72      -1.8997      2.00000
     73      -1.8549      2.00000
     74      -1.7789      2.00000
     75      -1.6917      2.00000
     76      -1.6480      2.00000
     77      -1.4957      2.00000
     78      -1.4513      2.00000
     79      -1.2956      2.00000
     80      -1.2720      2.00000
     81      -1.1789      2.00000
     82      -1.1476      2.00000
     83      -1.1228      2.00000
     84      -1.0713      2.00000
     85      -0.9381      2.00000
     86      -0.8740      2.00000
     87      -0.7758      2.00000
     88      -0.7647      2.00000
     89      -0.7137      2.00000
     90      -0.7076      2.00000
     91      -0.6590      2.00000
     92      -0.6200      2.00000
     93      -0.5278      2.00000
     94      -0.5011      2.00000
     95      -0.3779      2.00000
     96      -0.3726      2.00000
     97      -0.2961      2.00000
     98      -0.2258      2.00000
     99      -0.1974      2.00000
    100      -0.1551      2.00000
    101      -0.0791      2.00000
    102      -0.0768      2.00000
    103      -0.0139      2.00000
    104       0.0128      2.00000
    105       0.0872      2.00000
    106       0.1167      2.00000
    107       0.1374      2.00000
    108       0.1882      2.00000
    109       0.2277      2.00000
    110       0.2943      2.00000
    111       0.3206      2.00000
    112       0.4162      2.00000
    113       0.4969      2.00000
    114       0.5569      2.00000
    115       0.6826      2.00000
    116       0.6980      2.00000
    117       0.7745      2.00000
    118       0.8711      2.00000
    119       1.1400      2.00000
    120       1.2148      2.00000
    121       2.3870      2.06188
    122       2.5279      1.57455
    123       2.5460      1.44596
    124       2.6140      0.88944
    125       2.6158      0.87448
    126       2.6381      0.69141
    127       2.6512      0.58882
    128       2.6554      0.55768
    129       2.6588      0.53242
    130       2.6752      0.41677
    131       2.6891      0.32803
    132       2.6940      0.29931
    133       2.7032      0.24740
    134       2.7044      0.24127
    135       2.7106      0.20925
    136       2.7110      0.20680
    137       2.7182      0.17220
    138       2.7245      0.14415
    139       2.7251      0.14167
    140       2.7290      0.12560
    141       2.7396      0.08490
    142       2.7409      0.08024
    143       2.7464      0.06181
    144       2.7508      0.04830
    145       2.7519      0.04482
    146       2.7543      0.03785
    147       2.7659      0.00782
    148       2.7665      0.00644
    149       2.7714     -0.00455
    150       2.7720     -0.00574
    151       2.7767     -0.01520
    152       2.7885     -0.03485

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6127      2.00000
      2     -32.6088      2.00000
      3     -32.5876      2.00000
      4     -32.5852      2.00000
      5     -32.5097      2.00000
      6     -32.5067      2.00000
      7     -32.3191      2.00000
      8     -32.3177      2.00000
      9     -32.3062      2.00000
     10     -32.3041      2.00000
     11     -32.2119      2.00000
     12     -32.2103      2.00000
     13     -16.0434      2.00000
     14     -16.0398      2.00000
     15     -15.9491      2.00000
     16     -15.9450      2.00000
     17     -15.7249      2.00000
     18     -15.7206      2.00000
     19     -15.6810      2.00000
     20     -15.6804      2.00000
     21     -15.6141      2.00000
     22     -15.6109      2.00000
     23     -15.5871      2.00000
     24     -15.5806      2.00000
     25     -15.5266      2.00000
     26     -15.5244      2.00000
     27     -15.4477      2.00000
     28     -15.4474      2.00000
     29     -15.4279      2.00000
     30     -15.4275      2.00000
     31     -15.3889      2.00000
     32     -15.3872      2.00000
     33     -15.3285      2.00000
     34     -15.3262      2.00000
     35     -15.2754      2.00000
     36     -15.2748      2.00000
     37     -15.2428      2.00000
     38     -15.2423      2.00000
     39     -15.2266      2.00000
     40     -15.2253      2.00000
     41     -15.1899      2.00000
     42     -15.1882      2.00000
     43     -15.1222      2.00000
     44     -15.1209      2.00000
     45     -15.0881      2.00000
     46     -15.0856      2.00000
     47     -14.9681      2.00000
     48     -14.9675      2.00000
     49     -10.4064      2.00000
     50     -10.4034      2.00000
     51     -10.2313      2.00000
     52     -10.2310      2.00000
     53      -9.9170      2.00000
     54      -9.9043      2.00000
     55      -9.6902      2.00000
     56      -9.6843      2.00000
     57      -9.5527      2.00000
     58      -9.5504      2.00000
     59      -9.4016      2.00000
     60      -9.3960      2.00000
     61      -9.2396      2.00000
     62      -9.2349      2.00000
     63      -9.2273      2.00000
     64      -9.2264      2.00000
     65      -8.9286      2.00000
     66      -8.9250      2.00000
     67      -2.5327      2.00000
     68      -2.5276      2.00000
     69      -2.1218      2.00000
     70      -2.1214      2.00000
     71      -2.0253      2.00000
     72      -2.0183      2.00000
     73      -1.8684      2.00000
     74      -1.8665      2.00000
     75      -1.6090      2.00000
     76      -1.6042      2.00000
     77      -1.5259      2.00000
     78      -1.5138      2.00000
     79      -1.3303      2.00000
     80      -1.3261      2.00000
     81      -1.1843      2.00000
     82      -1.1803      2.00000
     83      -1.0858      2.00000
     84      -1.0854      2.00000
     85      -0.9331      2.00000
     86      -0.9289      2.00000
     87      -0.8449      2.00000
     88      -0.8411      2.00000
     89      -0.6818      2.00000
     90      -0.6759      2.00000
     91      -0.6076      2.00000
     92      -0.6061      2.00000
     93      -0.5011      2.00000
     94      -0.4946      2.00000
     95      -0.3728      2.00000
     96      -0.3656      2.00000
     97      -0.2807      2.00000
     98      -0.2798      2.00000
     99      -0.1640      2.00000
    100      -0.1617      2.00000
    101      -0.0765      2.00000
    102      -0.0737      2.00000
    103      -0.0111      2.00000
    104      -0.0025      2.00000
    105       0.0617      2.00000
    106       0.0676      2.00000
    107       0.1671      2.00000
    108       0.1730      2.00000
    109       0.2372      2.00000
    110       0.2418      2.00000
    111       0.4072      2.00000
    112       0.4092      2.00000
    113       0.5714      2.00000
    114       0.5750      2.00000
    115       0.7400      2.00000
    116       0.7425      2.00000
    117       0.8550      2.00000
    118       0.8606      2.00000
    119       1.1400      2.00000
    120       1.1493      2.00000
    121       2.4898      1.79827
    122       2.4917      1.78854
    123       2.5859      1.12711
    124       2.5872      1.11561
    125       2.6316      0.74356
    126       2.6330      0.73269
    127       2.6489      0.60661
    128       2.6504      0.59546
    129       2.6686      0.46182
    130       2.6696      0.45547
    131       2.6808      0.38001
    132       2.6823      0.37081
    133       2.6990      0.27025
    134       2.6999      0.26535
    135       2.7047      0.23969
    136       2.7051      0.23758
    137       2.7237      0.14757
    138       2.7238      0.14724
    139       2.7337      0.10692
    140       2.7346      0.10324
    141       2.7406      0.08131
    142       2.7412      0.07950
    143       2.7440      0.06977
    144       2.7446      0.06773
    145       2.7548      0.03651
    146       2.7550      0.03586
    147       2.7602      0.02174
    148       2.7604      0.02122
    149       2.7658      0.00795
    150       2.7661      0.00725
    151       2.7785     -0.01852
    152       2.7793     -0.01997

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6154      2.00000
      2     -32.6094      2.00000
      3     -32.5985      2.00000
      4     -32.5712      2.00000
      5     -32.5098      2.00000
      6     -32.5068      2.00000
      7     -32.3331      2.00000
      8     -32.3111      2.00000
      9     -32.3063      2.00000
     10     -32.2959      2.00000
     11     -32.2314      2.00000
     12     -32.1905      2.00000
     13     -16.0848      2.00000
     14     -16.0017      2.00000
     15     -15.9761      2.00000
     16     -15.9204      2.00000
     17     -15.7442      2.00000
     18     -15.7397      2.00000
     19     -15.7179      2.00000
     20     -15.7033      2.00000
     21     -15.6878      2.00000
     22     -15.6386      2.00000
     23     -15.6333      2.00000
     24     -15.5843      2.00000
     25     -15.5080      2.00000
     26     -15.5057      2.00000
     27     -15.4854      2.00000
     28     -15.4523      2.00000
     29     -15.4427      2.00000
     30     -15.4204      2.00000
     31     -15.4176      2.00000
     32     -15.3978      2.00000
     33     -15.3360      2.00000
     34     -15.2866      2.00000
     35     -15.2770      2.00000
     36     -15.2650      2.00000
     37     -15.2335      2.00000
     38     -15.2316      2.00000
     39     -15.2144      2.00000
     40     -15.2077      2.00000
     41     -15.1738      2.00000
     42     -15.1585      2.00000
     43     -15.1347      2.00000
     44     -15.0950      2.00000
     45     -15.0209      2.00000
     46     -15.0119      2.00000
     47     -15.0002      2.00000
     48     -14.8438      2.00000
     49     -10.5499      2.00000
     50     -10.4185      2.00000
     51     -10.2904      2.00000
     52     -10.2169      2.00000
     53     -10.0019      2.00000
     54      -9.8586      2.00000
     55      -9.7399      2.00000
     56      -9.6758      2.00000
     57      -9.5984      2.00000
     58      -9.5645      2.00000
     59      -9.4571      2.00000
     60      -9.3157      2.00000
     61      -9.2898      2.00000
     62      -9.2596      2.00000
     63      -9.1400      2.00000
     64      -9.0866      2.00000
     65      -8.8978      2.00000
     66      -8.8577      2.00000
     67      -2.4722      2.00000
     68      -2.4592      2.00000
     69      -2.2637      2.00000
     70      -2.1839      2.00000
     71      -2.0618      2.00000
     72      -1.9479      2.00000
     73      -1.8063      2.00000
     74      -1.7976      2.00000
     75      -1.6503      2.00000
     76      -1.5470      2.00000
     77      -1.4738      2.00000
     78      -1.4034      2.00000
     79      -1.3681      2.00000
     80      -1.3244      2.00000
     81      -1.1488      2.00000
     82      -1.1015      2.00000
     83      -1.0788      2.00000
     84      -1.0669      2.00000
     85      -1.0112      2.00000
     86      -0.9519      2.00000
     87      -0.7992      2.00000
     88      -0.7639      2.00000
     89      -0.7150      2.00000
     90      -0.6245      2.00000
     91      -0.6171      2.00000
     92      -0.6079      2.00000
     93      -0.5074      2.00000
     94      -0.5030      2.00000
     95      -0.3385      2.00000
     96      -0.3371      2.00000
     97      -0.3008      2.00000
     98      -0.2529      2.00000
     99      -0.1987      2.00000
    100      -0.1478      2.00000
    101      -0.0985      2.00000
    102       0.0016      2.00000
    103       0.0245      2.00000
    104       0.0562      2.00000
    105       0.1138      2.00000
    106       0.1193      2.00000
    107       0.2014      2.00000
    108       0.2164      2.00000
    109       0.2184      2.00000
    110       0.2583      2.00000
    111       0.2824      2.00000
    112       0.2890      2.00000
    113       0.4326      2.00000
    114       0.5085      2.00000
    115       0.5555      2.00000
    116       0.6649      2.00000
    117       0.7970      2.00000
    118       0.8052      2.00000
    119       1.2059      2.00000
    120       1.2217      2.00000
    121       2.2883      2.04952
    122       2.5467      1.44086
    123       2.5478      1.43283
    124       2.5953      1.04732
    125       2.6110      0.91516
    126       2.6483      0.61156
    127       2.6556      0.55631
    128       2.6582      0.53696
    129       2.6639      0.49560
    130       2.6821      0.37187
    131       2.6844      0.35742
    132       2.6934      0.30245
    133       2.6983      0.27457
    134       2.7000      0.26482
    135       2.7114      0.20493
    136       2.7139      0.19280
    137       2.7184      0.17148
    138       2.7197      0.16541
    139       2.7275      0.13149
    140       2.7373      0.09309
    141       2.7385      0.08906
    142       2.7415      0.07816
    143       2.7467      0.06082
    144       2.7516      0.04582
    145       2.7556      0.03433
    146       2.7630      0.01476
    147       2.7673      0.00461
    148       2.7705     -0.00261
    149       2.7761     -0.01390
    150       2.7798     -0.02077
    151       2.7806     -0.02225
    152       2.7894     -0.03616

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6139      2.00000
      2     -32.6092      2.00000
      3     -32.5956      2.00000
      4     -32.5758      2.00000
      5     -32.5097      2.00000
      6     -32.5068      2.00000
      7     -32.3286      2.00000
      8     -32.3122      2.00000
      9     -32.3065      2.00000
     10     -32.2997      2.00000
     11     -32.2255      2.00000
     12     -32.1966      2.00000
     13     -16.0710      2.00000
     14     -16.0133      2.00000
     15     -15.9638      2.00000
     16     -15.9325      2.00000
     17     -15.7353      2.00000
     18     -15.7303      2.00000
     19     -15.7057      2.00000
     20     -15.6807      2.00000
     21     -15.6470      2.00000
     22     -15.6327      2.00000
     23     -15.6051      2.00000
     24     -15.5751      2.00000
     25     -15.5512      2.00000
     26     -15.5083      2.00000
     27     -15.4890      2.00000
     28     -15.4371      2.00000
     29     -15.4299      2.00000
     30     -15.4179      2.00000
     31     -15.4126      2.00000
     32     -15.3798      2.00000
     33     -15.3246      2.00000
     34     -15.3202      2.00000
     35     -15.2731      2.00000
     36     -15.2604      2.00000
     37     -15.2406      2.00000
     38     -15.2347      2.00000
     39     -15.2220      2.00000
     40     -15.2114      2.00000
     41     -15.1920      2.00000
     42     -15.1743      2.00000
     43     -15.1177      2.00000
     44     -15.1062      2.00000
     45     -15.0586      2.00000
     46     -15.0431      2.00000
     47     -14.9936      2.00000
     48     -14.8995      2.00000
     49     -10.4895      2.00000
     50     -10.3986      2.00000
     51     -10.2652      2.00000
     52     -10.2185      2.00000
     53      -9.9747      2.00000
     54      -9.8852      2.00000
     55      -9.7034      2.00000
     56      -9.6757      2.00000
     57      -9.5978      2.00000
     58      -9.5482      2.00000
     59      -9.4014      2.00000
     60      -9.3517      2.00000
     61      -9.3069      2.00000
     62      -9.2715      2.00000
     63      -9.1668      2.00000
     64      -9.1175      2.00000
     65      -8.9197      2.00000
     66      -8.8925      2.00000
     67      -2.5255      2.00000
     68      -2.4795      2.00000
     69      -2.1881      2.00000
     70      -2.1675      2.00000
     71      -2.0677      2.00000
     72      -1.9059      2.00000
     73      -1.8601      2.00000
     74      -1.8322      2.00000
     75      -1.6943      2.00000
     76      -1.5636      2.00000
     77      -1.4995      2.00000
     78      -1.3958      2.00000
     79      -1.3204      2.00000
     80      -1.3130      2.00000
     81      -1.2172      2.00000
     82      -1.1906      2.00000
     83      -1.0443      2.00000
     84      -1.0136      2.00000
     85      -1.0019      2.00000
     86      -0.9611      2.00000
     87      -0.8176      2.00000
     88      -0.7614      2.00000
     89      -0.7209      2.00000
     90      -0.6828      2.00000
     91      -0.6238      2.00000
     92      -0.6135      2.00000
     93      -0.5104      2.00000
     94      -0.5007      2.00000
     95      -0.3492      2.00000
     96      -0.3134      2.00000
     97      -0.2963      2.00000
     98      -0.2584      2.00000
     99      -0.1914      2.00000
    100      -0.1672      2.00000
    101      -0.1555      2.00000
    102      -0.0681      2.00000
    103       0.0260      2.00000
    104       0.0589      2.00000
    105       0.0789      2.00000
    106       0.1261      2.00000
    107       0.1706      2.00000
    108       0.2189      2.00000
    109       0.2580      2.00000
    110       0.2794      2.00000
    111       0.3082      2.00000
    112       0.3555      2.00000
    113       0.4836      2.00000
    114       0.4929      2.00000
    115       0.6882      2.00000
    116       0.7027      2.00000
    117       0.7799      2.00000
    118       0.8676      2.00000
    119       1.1692      2.00000
    120       1.2101      2.00000
    121       2.3876      2.06146
    122       2.5306      1.55608
    123       2.5440      1.46075
    124       2.6083      0.93742
    125       2.6178      0.85793
    126       2.6374      0.69692
    127       2.6528      0.57670
    128       2.6598      0.52489
    129       2.6615      0.51241
    130       2.6848      0.35458
    131       2.6862      0.34587
    132       2.6937      0.30065
    133       2.6988      0.27156
    134       2.7078      0.22352
    135       2.7080      0.22239
    136       2.7117      0.20337
    137       2.7179      0.17362
    138       2.7261      0.13755
    139       2.7265      0.13579
    140       2.7338      0.10626
    141       2.7358      0.09875
    142       2.7426      0.07452
    143       2.7471      0.05953
    144       2.7489      0.05384
    145       2.7531      0.04142
    146       2.7570      0.03031
    147       2.7616      0.01823
    148       2.7638      0.01279
    149       2.7701     -0.00177
    150       2.7744     -0.01071
    151       2.7791     -0.01961
    152       2.7845     -0.02880

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6127      2.00000
      2     -32.6088      2.00000
      3     -32.5876      2.00000
      4     -32.5852      2.00000
      5     -32.5097      2.00000
      6     -32.5067      2.00000
      7     -32.3191      2.00000
      8     -32.3177      2.00000
      9     -32.3062      2.00000
     10     -32.3041      2.00000
     11     -32.2118      2.00000
     12     -32.2103      2.00000
     13     -16.0434      2.00000
     14     -16.0397      2.00000
     15     -15.9486      2.00000
     16     -15.9446      2.00000
     17     -15.7228      2.00000
     18     -15.7183      2.00000
     19     -15.6776      2.00000
     20     -15.6769      2.00000
     21     -15.6203      2.00000
     22     -15.6174      2.00000
     23     -15.5843      2.00000
     24     -15.5788      2.00000
     25     -15.5420      2.00000
     26     -15.5391      2.00000
     27     -15.4393      2.00000
     28     -15.4387      2.00000
     29     -15.4276      2.00000
     30     -15.4275      2.00000
     31     -15.3921      2.00000
     32     -15.3909      2.00000
     33     -15.3122      2.00000
     34     -15.3087      2.00000
     35     -15.2774      2.00000
     36     -15.2758      2.00000
     37     -15.2448      2.00000
     38     -15.2447      2.00000
     39     -15.2269      2.00000
     40     -15.2251      2.00000
     41     -15.1957      2.00000
     42     -15.1939      2.00000
     43     -15.1171      2.00000
     44     -15.1166      2.00000
     45     -15.0914      2.00000
     46     -15.0884      2.00000
     47     -14.9696      2.00000
     48     -14.9691      2.00000
     49     -10.4051      2.00000
     50     -10.4020      2.00000
     51     -10.2318      2.00000
     52     -10.2315      2.00000
     53      -9.9211      2.00000
     54      -9.9085      2.00000
     55      -9.6902      2.00000
     56      -9.6846      2.00000
     57      -9.5473      2.00000
     58      -9.5446      2.00000
     59      -9.3933      2.00000
     60      -9.3877      2.00000
     61      -9.2819      2.00000
     62      -9.2789      2.00000
     63      -9.1930      2.00000
     64      -9.1895      2.00000
     65      -8.9314      2.00000
     66      -8.9278      2.00000
     67      -2.5331      2.00000
     68      -2.5280      2.00000
     69      -2.1405      2.00000
     70      -2.1391      2.00000
     71      -2.0108      2.00000
     72      -2.0028      2.00000
     73      -1.8602      2.00000
     74      -1.8582      2.00000
     75      -1.6361      2.00000
     76      -1.6335      2.00000
     77      -1.4629      2.00000
     78      -1.4543      2.00000
     79      -1.3547      2.00000
     80      -1.3523      2.00000
     81      -1.2097      2.00000
     82      -1.2056      2.00000
     83      -0.9936      2.00000
     84      -0.9909      2.00000
     85      -0.9549      2.00000
     86      -0.9531      2.00000
     87      -0.9021      2.00000
     88      -0.8982      2.00000
     89      -0.7676      2.00000
     90      -0.7599      2.00000
     91      -0.5544      2.00000
     92      -0.5510      2.00000
     93      -0.4464      2.00000
     94      -0.4404      2.00000
     95      -0.4137      2.00000
     96      -0.4126      2.00000
     97      -0.2322      2.00000
     98      -0.2278      2.00000
     99      -0.1913      2.00000
    100      -0.1885      2.00000
    101      -0.0860      2.00000
    102      -0.0784      2.00000
    103       0.0036      2.00000
    104       0.0093      2.00000
    105       0.0658      2.00000
    106       0.0681      2.00000
    107       0.1180      2.00000
    108       0.1216      2.00000
    109       0.3178      2.00000
    110       0.3247      2.00000
    111       0.4155      2.00000
    112       0.4212      2.00000
    113       0.4967      2.00000
    114       0.5038      2.00000
    115       0.7434      2.00000
    116       0.7460      2.00000
    117       0.8640      2.00000
    118       0.8695      2.00000
    119       1.1477      2.00000
    120       1.1568      2.00000
    121       2.4929      1.78265
    122       2.4948      1.77296
    123       2.5824      1.15643
    124       2.5833      1.14845
    125       2.6342      0.72254
    126       2.6361      0.70714
    127       2.6478      0.61496
    128       2.6496      0.60154
    129       2.6664      0.47764
    130       2.6685      0.46251
    131       2.6814      0.37642
    132       2.6822      0.37133
    133       2.7014      0.25736
    134       2.7022      0.25315
    135       2.7055      0.23506
    136       2.7059      0.23313
    137       2.7264      0.13614
    138       2.7268      0.13467
    139       2.7345      0.10382
    140       2.7348      0.10255
    141       2.7400      0.08349
    142       2.7413      0.07896
    143       2.7484      0.05564
    144       2.7489      0.05402
    145       2.7511      0.04735
    146       2.7520      0.04451
    147       2.7597      0.02307
    148       2.7602      0.02175
    149       2.7679      0.00323
    150       2.7686      0.00155
    151       2.7798     -0.02089
    152       2.7799     -0.02101


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.367 -18.244   0.062  -0.121   0.049  -0.039   0.073  -0.030
-18.244   9.380  -0.030   0.058  -0.023   0.023  -0.045   0.018
  0.062  -0.030  13.392  -0.000   0.002  -6.386   0.001  -0.001
 -0.121   0.058  -0.000  13.384  -0.000   0.001  -6.367  -0.002
  0.049  -0.023   0.002  -0.000  13.381  -0.001  -0.002  -6.371
 -0.039   0.023  -6.386   0.001  -0.001  14.261   0.000   0.003
  0.073  -0.045   0.001  -6.367  -0.002   0.000  14.244   0.002
 -0.030   0.018  -0.001  -0.002  -6.371   0.003   0.002  14.244
  0.003   0.000   0.018  -0.001   0.018  -0.008   0.000  -0.010
  0.000   0.000  -0.037   0.020  -0.001   0.016  -0.010   0.000
 -0.000   0.000  -0.011  -0.047  -0.010   0.006   0.020   0.004
 -0.000   0.000  -0.001   0.015  -0.038   0.000  -0.007   0.017
 -0.004   0.001  -0.021  -0.001   0.014   0.011   0.000  -0.006
 -0.005  -0.000  -0.034   0.002  -0.036   0.017  -0.001   0.020
 -0.001  -0.001   0.070  -0.038   0.002  -0.035   0.021  -0.001
  0.002  -0.001   0.021   0.089   0.019  -0.012  -0.043  -0.009
 -0.000  -0.000   0.002  -0.028   0.072  -0.001   0.015  -0.036
  0.010  -0.002   0.040   0.001  -0.027  -0.022  -0.000   0.014
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.005  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.004  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.986  -0.036   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.000   0.001
 -0.036   0.580   0.015  -0.136   0.042  -0.003   0.024  -0.008  -0.016  -0.061  -0.078   0.031  -0.047  -0.003  -0.013  -0.012
  0.003   0.015   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.019  -0.079   0.012  -0.034   0.015  -0.001  -0.006   0.003
 -0.008  -0.136  -0.003   2.005   0.003   0.002   0.004  -0.002  -0.032   0.015  -0.081   0.001   0.001  -0.004  -0.001  -0.006
  0.004   0.042  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.008  -0.032  -0.033  -0.074   0.035  -0.001  -0.004  -0.002
 -0.000  -0.003  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.021  -0.005   0.013  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.004  -0.002  -0.001   0.004   0.000   0.012  -0.009   0.019   0.001  -0.000   0.002  -0.002   0.003
  0.002  -0.008   0.005  -0.002  -0.006  -0.001   0.000   0.006  -0.004   0.012   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.016   0.019  -0.032   0.008  -0.007   0.012  -0.004   0.360  -0.050   0.105   0.019   0.010   0.052  -0.009   0.018
  0.005  -0.061  -0.079   0.015  -0.032   0.021  -0.009   0.012  -0.050   0.353  -0.053   0.106   0.055  -0.009   0.052  -0.007
  0.013  -0.078   0.012  -0.081  -0.033  -0.005   0.019   0.011   0.105  -0.053   0.331   0.015   0.036   0.019  -0.007   0.045
 -0.004   0.031  -0.034   0.001  -0.074   0.013   0.001   0.018   0.019   0.106   0.015   0.302   0.063   0.001   0.018   0.003
  0.001  -0.047   0.015   0.001   0.035  -0.004  -0.000  -0.009   0.010   0.055   0.036   0.063   0.481   0.002   0.012   0.005
  0.002  -0.003  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.000  -0.013  -0.006  -0.001  -0.004   0.003  -0.002   0.002  -0.009   0.052  -0.007   0.018   0.012  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.007   0.045   0.003   0.005   0.003  -0.001   0.007
 -0.000   0.004  -0.004  -0.001  -0.005   0.002   0.000   0.003   0.001   0.018   0.003   0.044   0.011  -0.000   0.003   0.000
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.012   0.005   0.011   0.067   0.000   0.002   0.001
 -0.012   0.059  -0.027   0.027  -0.074   0.017  -0.014   0.011  -0.117   0.052  -0.149  -0.118  -0.259  -0.017   0.005  -0.022
  0.032  -0.420  -0.005  -0.015  -0.005   0.022  -0.032   0.000  -0.323   0.153  -0.140   0.038   0.072  -0.051   0.028  -0.021
 -0.005   0.227  -0.156  -0.032   0.074   0.022   0.019  -0.038   0.046  -0.361   0.071  -0.221  -0.253   0.009  -0.062   0.012
  0.000   0.117   0.028  -0.159  -0.022  -0.012   0.020  -0.000   0.172  -0.046  -0.098  -0.050  -0.051   0.026  -0.010  -0.015
  0.022  -0.189   0.078   0.055  -0.135  -0.039  -0.007   0.016  -0.039  -0.232   0.036  -0.341  -0.256  -0.004  -0.038   0.005
  0.003   0.062   0.063  -0.001   0.077  -0.031   0.007  -0.027   0.070  -0.275   0.001  -0.195  -0.241   0.010  -0.046   0.001
 -0.017  -0.025   0.127   0.037  -0.001  -0.028  -0.021   0.001  -0.191   0.205  -0.137   0.050   0.461  -0.033   0.036  -0.019
  0.013  -0.041   0.046  -0.031   0.086  -0.024   0.015  -0.014   0.172  -0.038   0.154   0.134   0.278   0.022  -0.004   0.024
 -0.035   0.456   0.009   0.007  -0.001  -0.023   0.036   0.002   0.352  -0.184   0.163  -0.046  -0.072   0.057  -0.033   0.024
  0.007  -0.246   0.186   0.043  -0.090  -0.031  -0.023   0.043  -0.014   0.434  -0.115   0.257   0.259  -0.007   0.073  -0.016
 -0.000  -0.104  -0.031   0.177   0.028   0.013  -0.024  -0.002  -0.204   0.059   0.135   0.048   0.045  -0.031   0.012   0.020
 -0.024   0.216  -0.091  -0.059   0.153   0.044   0.007  -0.020   0.062   0.254  -0.077   0.392   0.292   0.006   0.042  -0.009
 -0.003  -0.064  -0.072   0.007  -0.091   0.034  -0.009   0.031  -0.059   0.332  -0.018   0.232   0.246  -0.010   0.054  -0.002
  0.018   0.024  -0.143  -0.043  -0.002   0.033   0.023   0.000   0.243  -0.225   0.132  -0.038  -0.560   0.039  -0.039   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0433: real time      0.0434
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      1.1625: real time      1.2589
    STRESS:  cpu time      1.2845: real time      1.3658
    FORCOR:  cpu time      0.0286: real time      0.0287
    FORHAR:  cpu time      0.0130: real time      0.0131
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5114.01296  4694.37715-14532.02016    -4.38489     3.21795   208.25700
  Hartree  9970.00881  9450.66601 -7345.89262    -2.46314     2.46375    87.15657
  E(xc)   -1031.51871 -1031.02017 -1035.45279    -0.00880     0.00210     0.71563
  Local  -20039.00899-19096.84397 16941.79433     6.89843    -5.65168  -294.46235
  n-local  2083.99412  2083.06810  2097.11255     0.01580     0.00537    -3.80712
  augment  -544.22271  -543.38981  -539.48432     0.01418    -0.00974     0.06390
  Kinetic  3924.82719  3917.90965  3899.47421    -0.08981    -0.09531     2.22146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.19669   -11.52240    -0.75814    -0.01824    -0.06756     0.14508
  in kB     -10.46760   -14.71471    -0.96819    -0.02329    -0.08628     0.18528
  external pressure =       -8.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.602E+02 -.129E+03 0.624E+03   0.578E+02 0.127E+03 -.618E+03   0.218E+01 0.340E+01 -.551E+01   0.435E-03 -.636E-02 0.233E-01
   -.890E+02 -.240E+03 -.606E+03   0.860E+02 0.238E+03 0.601E+03   0.301E+01 0.213E+01 0.540E+01   -.365E-02 0.118E-02 -.174E-01
   0.868E+02 -.166E+03 -.198E+02   -.847E+02 0.167E+03 0.161E+02   -.212E+01 -.395E+00 0.368E+01   0.377E-02 0.297E-01 0.116E-02
   -.609E+02 0.129E+03 0.624E+03   0.585E+02 -.127E+03 -.618E+03   0.220E+01 -.344E+01 -.555E+01   0.413E-02 -.234E-01 -.251E-01
   -.883E+02 0.236E+03 -.606E+03   0.853E+02 -.234E+03 0.601E+03   0.297E+01 -.190E+01 0.550E+01   -.768E-03 -.144E-01 0.122E-01
   0.862E+02 0.161E+03 -.191E+02   -.841E+02 -.162E+03 0.154E+02   -.204E+01 0.619E+00 0.371E+01   -.281E-03 0.124E-01 -.115E-01
   0.189E+02 -.258E+02 0.691E+03   -.180E+02 0.250E+02 -.685E+03   -.890E+00 0.318E+00 -.617E+01   0.216E-03 0.494E-01 0.604E-02
   -.130E+00 0.533E+02 -.558E+03   -.401E+00 -.510E+02 0.553E+03   0.506E+00 -.232E+01 0.495E+01   0.970E-03 0.570E-01 -.392E-02
   0.221E+02 0.135E+02 -.854E+02   -.219E+02 -.130E+02 0.823E+02   -.200E+00 -.461E+00 0.311E+01   0.313E-02 -.629E-01 -.273E-02
   0.173E+02 0.256E+02 0.692E+03   -.165E+02 -.249E+02 -.686E+03   -.821E+00 -.225E+00 -.619E+01   0.283E-02 0.448E-01 -.229E-02
   -.311E+00 -.501E+02 -.560E+03   -.267E+00 0.477E+02 0.556E+03   0.579E+00 0.224E+01 0.488E+01   -.179E-02 0.602E-01 0.359E-02
   0.230E+02 -.100E+02 -.858E+02   -.228E+02 0.965E+01 0.825E+02   -.221E+00 0.357E+00 0.326E+01   -.485E-02 -.669E-01 -.614E-02
   0.119E+02 -.507E+02 0.357E+03   -.109E+02 0.515E+02 -.356E+03   -.708E+00 -.115E+01 -.981E+00   -.123E-01 -.297E-01 0.552E-02
   0.130E+02 -.850E+02 -.341E+03   -.136E+02 0.842E+02 0.341E+03   0.618E+00 0.786E+00 0.275E+00   -.962E-02 -.308E-01 -.985E-02
   0.729E+01 -.514E+01 0.278E+02   -.751E+01 0.503E+01 -.275E+02   0.271E+00 0.136E-01 -.258E+00   -.313E-02 0.317E-01 0.247E-02
   0.111E+02 0.517E+02 0.358E+03   -.101E+02 -.524E+02 -.357E+03   -.689E+00 0.116E+01 -.100E+01   0.126E-01 -.324E-01 0.484E-02
   0.148E+02 0.853E+02 -.341E+03   -.153E+02 -.844E+02 0.341E+03   0.512E+00 -.810E+00 0.293E+00   0.454E-02 -.492E-01 -.531E-02
   0.833E+01 0.576E+01 0.280E+02   -.856E+01 -.565E+01 -.277E+02   0.195E+00 -.132E+00 -.262E+00   0.427E-02 0.291E-01 0.357E-02
   0.518E+02 0.521E+02 0.349E+03   -.528E+02 -.517E+02 -.348E+03   0.143E+01 0.236E+00 0.708E-01   -.176E-02 -.134E-01 -.147E-01
   0.108E+03 0.123E+03 -.375E+03   -.108E+03 -.123E+03 0.375E+03   -.469E+00 -.762E-01 -.190E+00   -.123E-01 0.188E-01 0.135E-01
   -.198E+02 0.640E+02 0.385E+02   0.203E+02 -.646E+02 -.390E+02   -.494E+00 0.468E+00 0.527E+00   -.273E-02 0.244E-01 -.144E-01
   0.522E+02 -.522E+02 0.347E+03   -.532E+02 0.519E+02 -.347E+03   0.142E+01 -.255E+00 0.165E+00   0.273E-02 -.187E-02 0.183E-01
   0.109E+03 -.122E+03 -.375E+03   -.108E+03 0.122E+03 0.375E+03   -.491E+00 0.526E-01 -.195E+00   0.494E-02 0.149E-01 -.123E-01
   -.196E+02 -.645E+02 0.391E+02   0.201E+02 0.650E+02 -.395E+02   -.518E+00 -.552E+00 0.417E+00   -.916E-03 0.286E-01 0.348E-02
   -.529E+02 -.732E+02 -.708E+02   0.526E+02 0.724E+02 0.708E+02   0.247E+00 0.745E+00 -.349E-01   0.176E-02 -.187E-01 -.253E-02
   -.223E+02 -.579E+02 0.317E+03   0.232E+02 0.587E+02 -.316E+03   -.145E+01 -.139E+01 -.145E+01   0.126E-02 0.247E-01 0.873E-02
   -.792E+02 -.814E+02 -.350E+03   0.787E+02 0.812E+02 0.350E+03   0.558E+00 0.218E+00 0.417E-01   -.250E-03 0.214E-01 -.624E-02
   -.516E+02 0.736E+02 -.710E+02   0.514E+02 -.728E+02 0.712E+02   0.161E+00 -.819E+00 -.106E+00   0.543E-02 -.361E-01 -.128E-01
   -.222E+02 0.570E+02 0.316E+03   0.231E+02 -.578E+02 -.316E+03   -.145E+01 0.140E+01 -.146E+01   -.207E-02 0.132E-01 -.104E-01
   -.798E+02 0.820E+02 -.350E+03   0.792E+02 -.818E+02 0.350E+03   0.619E+00 -.265E+00 0.523E-01   0.494E-02 0.322E-01 0.834E-02
 -----------------------------------------------------------------------------------------------
   -.491E+01 -.696E-01 -.692E+01   -.142E-13 -.853E-13 0.455E-12   0.491E+01 -.411E-01 0.697E+01   0.153E-02 0.107E+00 -.426E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.194996      0.783842      0.412792
      1.77536      4.19654      4.41535         0.000536      0.034507     -0.022229
      5.58574      3.18385      2.30211        -0.009281      0.099159     -0.042586
      5.59290     10.85131      0.43811        -0.182971     -0.778401      0.397353
      5.49873     11.13280      4.40244        -0.014596      0.052418     -0.002443
      1.87017     12.14728      2.29498         0.011836      0.008730     -0.011824
      0.94817      0.63679      0.43811        -0.014093     -0.506348      0.483027
      0.66968      0.63821      4.23393        -0.023625      0.007191      0.050850
      6.37656      7.14390      2.26975        -0.005999      0.021191     -0.054524
      4.66562     14.69641      0.43811        -0.003747      0.542992      0.448585
      4.38145     14.70116      4.24087        -0.001331     -0.029410      0.033339
      2.66000      8.19791      2.26332        -0.043759     -0.062185     -0.020066
      1.06958      7.21918      0.43811         0.280786     -0.395880     -0.204529
      0.90635      6.73973      4.12536         0.002811     -0.014408      0.028758
      6.18871      0.44107      2.29494         0.043493     -0.070446      0.015473
      4.78703      8.11402      0.43811         0.289438      0.404929     -0.212476
      4.63542      8.59450      4.11637        -0.030909      0.001049      0.045185
      2.48305     14.90666      2.29218        -0.031452      0.006696      0.028862
      2.71433     10.43072      0.43811         0.505204      0.553953      0.185814
      3.06983     12.36927      4.96252         0.017567      0.000612      0.024433
      4.72006     12.61834      2.23760        -0.005977     -0.016379      0.064275
      6.43178      4.90248      0.43811         0.492239     -0.565245      0.228913
      6.78573      2.96239      4.97177         0.016548     -0.009583      0.020253
      1.00369      2.72371      2.24694        -0.024229     -0.034111      0.008668
      3.63563      5.28576      2.53196         0.022019     -0.035435      0.034183
      3.75909      2.19525      0.43811        -0.579831     -0.566138     -0.944809
      3.04189      1.72831      5.15322         0.025534      0.033985     -0.038646
      7.36957     10.05404      2.53519        -0.022301     -0.003395      0.014113
      0.04164     13.13795      0.43811        -0.574239      0.586314     -0.941024
     -0.68350     13.61466      5.14616         0.055324     -0.050205     -0.029722
 -----------------------------------------------------------------------------------
    total drift:                                0.000806     -0.003223      0.008107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.24605696 eV

  energy  without entropy=     -190.77296450  energy(sigma->0) =     -191.08835947
 
 d Force = 0.3105363E-02[-0.163E-04, 0.623E-02]  d Energy = 0.3114353E-02-0.899E-05
 d Force =-0.1205914E+02[-0.121E+02,-0.120E+02]  d Ewald  =-0.1205902E+02-0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0328: real time      0.0348


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.19669     -0.01824      0.14508
     -0.01824    -11.52240     -0.06756
      0.14508     -0.06756     -0.75814
  FORCES: max atom, RMS     0.108316    0.046863
  FORCE total and by dimension    0.256677    0.099159
  Stress total and by dimension   14.162559   11.522399


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0052: real time      0.0081
    FEWALD:  cpu time      0.0004: real time      0.0010
    ORTHCH:  cpu time      0.2744: real time      0.2793
     LOOP+:  cpu time     66.8954: real time     67.2336


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0394: real time      0.0408
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time      3.6859: real time      3.9104
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0559: real time      0.0564
    MIXING:  cpu time      0.0006: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7929: real time      4.0205

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1808739E-01  (-0.3345501E+00)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5039265 magnetization 

 Broyden mixing:
  rms(total) = 0.10509E+00    rms(broyden)= 0.10507E+00
  rms(prec ) = 0.10951E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.17668336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38776716
  PAW double counting   =     19674.17727197   -19342.49411551
  entropy T*S    EENTRO =        -0.47675715
  eigenvalues    EBANDS =     -2266.52161544
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22797050 eV

  energy without entropy =     -190.75121334  energy(sigma->0) =     -191.06905144


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0340: real time      0.0427
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time      5.7846: real time      6.0008
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0447: real time      0.0534
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      5.8836: real time      6.1173

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1258296E+00  (-0.7850588E-01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.5139286 magnetization 

 Broyden mixing:
  rms(total) = 0.63926E+00    rms(broyden)= 0.63916E+00
  rms(prec ) = 0.86314E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0678
  0.0678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12076.87391645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38700060
  PAW double counting   =     19676.88449001   -19345.20499618
  entropy T*S    EENTRO =        -0.41660671
  eigenvalues    EBANDS =     -2267.00593318
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.35380007 eV

  energy without entropy =     -190.93719336  energy(sigma->0) =     -191.21493117


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0248: real time      0.0250
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time      3.1632: real time      3.1832
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2400: real time      3.2601

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.7839686E-01  (-0.6499738E-01)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.3779136 magnetization 

 Broyden mixing:
  rms(total) = 0.41077E+00    rms(broyden)= 0.41055E+00
  rms(prec ) = 0.57029E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1066
  0.1771  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.12200406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38766108
  PAW double counting   =     19676.80902932   -19345.13191183
  entropy T*S    EENTRO =        -0.48436667
  eigenvalues    EBANDS =     -2266.60997288
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.27540321 eV

  energy without entropy =     -190.79103654  energy(sigma->0) =     -191.11394765


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0358: real time      3.0909
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1068: real time      3.1620

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.5306552E-01  (-0.7416067E-01)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.4834117 magnetization 

 Broyden mixing:
  rms(total) = 0.79875E+00    rms(broyden)= 0.79857E+00
  rms(prec ) = 0.11047E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2010
  0.5394  0.0377  0.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.50009049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38906614
  PAW double counting   =     19676.85357079   -19345.19328859
  entropy T*S    EENTRO =        -0.41526334
  eigenvalues    EBANDS =     -2266.33862507
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.32846873 eV

  energy without entropy =     -190.91320539  energy(sigma->0) =     -191.19004762


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8898: real time      2.8899
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9603: real time      2.9604

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.1333274E+00  (-0.1347710E+00)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.4223200 magnetization 

 Broyden mixing:
  rms(total) = 0.12818E+01    rms(broyden)= 0.12816E+01
  rms(prec ) = 0.18084E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2073
  0.7383  0.0389  0.0351  0.0169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.98278385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.39487231
  PAW double counting   =     19676.84899882   -19345.22812531
  entropy T*S    EENTRO =        -0.36829957
  eigenvalues    EBANDS =     -2266.00262041
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.46179618 eV

  energy without entropy =     -191.09349661  energy(sigma->0) =     -191.33902965


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8293: real time      2.8299
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8987: real time      2.8993

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.1681233E+00  (-0.9453144E-01)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.5281187 magnetization 

 Broyden mixing:
  rms(total) = 0.41928E+00    rms(broyden)= 0.41902E+00
  rms(prec ) = 0.55177E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1835
  0.7790  0.0526  0.0346  0.0346  0.0169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.96049410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.39946715
  PAW double counting   =     19676.81483678   -19345.22963516
  entropy T*S    EENTRO =        -0.43529235
  eigenvalues    EBANDS =     -2265.75871703
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.29367289 eV

  energy without entropy =     -190.85838054  energy(sigma->0) =     -191.14857544


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1175: real time      3.1177
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1888: real time      3.1890

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.3667067E-01  (-0.2799811E-01)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5573918 magnetization 

 Broyden mixing:
  rms(total) = 0.16339E+00    rms(broyden)= 0.16321E+00
  rms(prec ) = 0.21819E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1707
  0.7678  0.1255  0.0418  0.0418  0.0303  0.0169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.87836523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.39843754
  PAW double counting   =     19676.71080441   -19345.12818086
  entropy T*S    EENTRO =        -0.46353178
  eigenvalues    EBANDS =     -2265.77232813
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25700221 eV

  energy without entropy =     -190.79347043  energy(sigma->0) =     -191.10249162


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.8731: real time      2.8736
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9445: real time      2.9450

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.1502782E-01  (-0.1600540E-01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.6108458 magnetization 

 Broyden mixing:
  rms(total) = 0.31520E+00    rms(broyden)= 0.31514E+00
  rms(prec ) = 0.45108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1825
  0.6724  0.4418  0.0437  0.0437  0.0168  0.0295  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.56580874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.39625254
  PAW double counting   =     19676.38702508   -19344.78830572
  entropy T*S    EENTRO =        -0.42072049
  eigenvalues    EBANDS =     -2266.15663454
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.27203004 eV

  energy without entropy =     -190.85130955  energy(sigma->0) =     -191.13178988


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8430: real time      2.8433
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9136: real time      2.9139

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.1419340E-01  (-0.1027783E-01)
 number of electron     251.9999997 magnetization 
 augmentation part      -28.5097727 magnetization 

 Broyden mixing:
  rms(total) = 0.19248E+00    rms(broyden)= 0.19241E+00
  rms(prec ) = 0.25315E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1689
  0.5730  0.5730  0.0473  0.0473  0.0168  0.0336  0.0336  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.26435896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38928085
  PAW double counting   =     19675.36049969   -19343.72303074
  entropy T*S    EENTRO =        -0.47651770
  eigenvalues    EBANDS =     -2266.41987162
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25783664 eV

  energy without entropy =     -190.78131894  energy(sigma->0) =     -191.09899741


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0565: real time      3.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1277: real time      3.1283

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.4478177E-02  (-0.3801722E-02)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5139380 magnetization 

 Broyden mixing:
  rms(total) = 0.95527E-01    rms(broyden)= 0.95466E-01
  rms(prec ) = 0.12354E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1692
  0.5680  0.5680  0.1861  0.0168  0.0444  0.0444  0.0366  0.0313  0.0270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.14203148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38804718
  PAW double counting   =     19675.16077094   -19343.51408045
  entropy T*S    EENTRO =        -0.46977301
  eigenvalues    EBANDS =     -2266.55245347
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25335846 eV

  energy without entropy =     -190.78358545  energy(sigma->0) =     -191.09676746


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0742: real time      3.0781
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1462: real time      3.1501

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.1360014E-02  (-0.3445044E-02)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5060839 magnetization 

 Broyden mixing:
  rms(total) = 0.11683E+00    rms(broyden)= 0.11680E+00
  rms(prec ) = 0.15128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2255
  0.7721  0.7721  0.4584  0.0546  0.0445  0.0445  0.0168  0.0326  0.0326  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.14044052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38671710
  PAW double counting   =     19674.96132362   -19343.31195613
  entropy T*S    EENTRO =        -0.47493704
  eigenvalues    EBANDS =     -2266.55158733
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25471848 eV

  energy without entropy =     -190.77978143  energy(sigma->0) =     -191.09640613


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9692: real time      2.9698
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0404: real time      3.0411

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1806312E-02  (-0.2827045E-02)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5016569 magnetization 

 Broyden mixing:
  rms(total) = 0.76338E-01    rms(broyden)= 0.76303E-01
  rms(prec ) = 0.99868E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2228
  0.8309  0.8309  0.4612  0.0756  0.0168  0.0526  0.0457  0.0457  0.0324  0.0324
  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.05591945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38465376
  PAW double counting   =     19674.45937992   -19342.80049345
  entropy T*S    EENTRO =        -0.47447838
  eigenvalues    EBANDS =     -2266.64221639
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25291216 eV

  energy without entropy =     -190.77843378  energy(sigma->0) =     -191.09475270


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8709: real time      2.8711
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9414: real time      2.9416

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.1152308E-02  (-0.1304201E-02)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5051405 magnetization 

 Broyden mixing:
  rms(total) = 0.37373E-01    rms(broyden)= 0.37339E-01
  rms(prec ) = 0.47546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2427
  0.9409  0.9409  0.3570  0.3570  0.0664  0.0168  0.0513  0.0450  0.0450  0.0324
  0.0324  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.07675398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38417239
  PAW double counting   =     19674.32439639   -19342.66523657
  entropy T*S    EENTRO =        -0.47534543
  eigenvalues    EBANDS =     -2266.61915449
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25175986 eV

  energy without entropy =     -190.77641443  energy(sigma->0) =     -191.09331138


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0216
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8055: real time      2.8062
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8771: real time      2.8778

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.9747021E-03  (-0.1099026E-02)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.4984437 magnetization 

 Broyden mixing:
  rms(total) = 0.75744E-01    rms(broyden)= 0.75729E-01
  rms(prec ) = 0.10065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2927
  1.2256  1.2256  0.4948  0.4948  0.0690  0.0168  0.0269  0.0324  0.0324  0.0513
  0.0447  0.0447  0.0463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.04289568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38345019
  PAW double counting   =     19674.07212192   -19342.40869026
  entropy T*S    EENTRO =        -0.47584135
  eigenvalues    EBANDS =     -2266.65704122
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25273456 eV

  energy without entropy =     -190.77689321  energy(sigma->0) =     -191.09412078


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6130: real time      2.6131
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6844: real time      2.6845

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.1215737E-02  (-0.7943144E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5032084 magnetization 

 Broyden mixing:
  rms(total) = 0.22046E-01    rms(broyden)= 0.22011E-01
  rms(prec ) = 0.26500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3306
  1.3919  1.3919  0.5373  0.5373  0.4035  0.0710  0.0168  0.0269  0.0324  0.0324
  0.0527  0.0449  0.0449  0.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.03821853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38209072
  PAW double counting   =     19673.46363613   -19341.79409153
  entropy T*S    EENTRO =        -0.47526776
  eigenvalues    EBANDS =     -2266.66582968
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25151882 eV

  energy without entropy =     -190.77625106  energy(sigma->0) =     -191.09309623


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0229: real time      0.0229
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7156: real time      2.7161
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0457: real time      0.0457
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.7912: real time      2.7917

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.6028010E-03  (-0.6580369E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5038024 magnetization 

 Broyden mixing:
  rms(total) = 0.54594E-01    rms(broyden)= 0.54585E-01
  rms(prec ) = 0.70065E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3586
  1.6215  1.6215  0.6283  0.6283  0.4548  0.0710  0.0168  0.0586  0.0269  0.0324
  0.0324  0.0528  0.0449  0.0449  0.0441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.04747884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38169678
  PAW double counting   =     19673.03162393   -19341.35902539
  entropy T*S    EENTRO =        -0.47382680
  eigenvalues    EBANDS =     -2266.66127313
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25212162 eV

  energy without entropy =     -190.77829482  energy(sigma->0) =     -191.09417935


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5200: real time      2.5202
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.0521: real time      0.0521
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6073: real time      2.6075

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.5905219E-03  (-0.5118478E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5040715 magnetization 

 Broyden mixing:
  rms(total) = 0.26092E-01    rms(broyden)= 0.26076E-01
  rms(prec ) = 0.33900E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3613
  1.6953  1.6953  0.6434  0.6434  0.4304  0.2495  0.0713  0.0168  0.0269  0.0324
  0.0324  0.0571  0.0530  0.0450  0.0450  0.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.05000829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38113677
  PAW double counting   =     19672.39084148   -19340.71469210
  entropy T*S    EENTRO =        -0.47530336
  eigenvalues    EBANDS =     -2266.65966743
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25153110 eV

  energy without entropy =     -190.77622774  energy(sigma->0) =     -191.09309665


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5256: real time      2.5290
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.5969: real time      2.6004

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.1582358E-03  (-0.3002715E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5065146 magnetization 

 Broyden mixing:
  rms(total) = 0.35148E-01    rms(broyden)= 0.35141E-01
  rms(prec ) = 0.45381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4045
  1.9426  1.9426  0.7555  0.7555  0.4978  0.4978  0.0168  0.0716  0.0269  0.0324
  0.0324  0.0450  0.0450  0.0438  0.0621  0.0530  0.0556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.06402925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38118165
  PAW double counting   =     19672.16934679   -19340.49227522
  entropy T*S    EENTRO =        -0.47366436
  eigenvalues    EBANDS =     -2266.64841079
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25168934 eV

  energy without entropy =     -190.77802498  energy(sigma->0) =     -191.09380122


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2984: real time      2.2986
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3696: real time      2.3701

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) : 0.2510326E-03  (-0.1701963E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5066161 magnetization 

 Broyden mixing:
  rms(total) = 0.16237E-01    rms(broyden)= 0.16227E-01
  rms(prec ) = 0.20432E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4765
  3.1218  1.6111  0.8436  0.8436  0.5877  0.5877  0.4956  0.0168  0.0715  0.0269
  0.0324  0.0324  0.0635  0.0450  0.0450  0.0438  0.0536  0.0541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.08279428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38113861
  PAW double counting   =     19671.30972417   -19339.62988923
  entropy T*S    EENTRO =        -0.47519849
  eigenvalues    EBANDS =     -2266.63058092
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25143830 eV

  energy without entropy =     -190.77623982  energy(sigma->0) =     -191.09303881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.1434: real time      2.1495
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0441: real time      0.0441
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.2146: real time      2.2207

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.2619952E-05  (-0.6852830E-04)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5049199 magnetization 

 Broyden mixing:
  rms(total) = 0.13393E-01    rms(broyden)= 0.13389E-01
  rms(prec ) = 0.17937E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5117
  3.5573  1.5545  0.9473  0.9473  0.6324  0.6324  0.4826  0.4826  0.0168  0.0715
  0.0269  0.0324  0.0324  0.0636  0.0450  0.0450  0.0438  0.0536  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.07788658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38092297
  PAW double counting   =     19670.23883707   -19338.55335576
  entropy T*S    EENTRO =        -0.47549053
  eigenvalues    EBANDS =     -2266.64062993
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25144092 eV

  energy without entropy =     -190.77595040  energy(sigma->0) =     -191.09294408


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0197
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6585: real time      1.6591
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7302: real time      1.7308

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.1559962E-04  (-0.2216699E-04)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5072214 magnetization 

 Broyden mixing:
  rms(total) = 0.94825E-02    rms(broyden)= 0.94803E-02
  rms(prec ) = 0.12725E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5599
  4.1236  1.3977  1.1128  1.1128  0.7239  0.7239  0.5112  0.5112  0.4965  0.0168
  0.0715  0.0269  0.0324  0.0324  0.0636  0.0450  0.0450  0.0438  0.0536  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.09525289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38128786
  PAW double counting   =     19669.79829266   -19338.11363556
  entropy T*S    EENTRO =        -0.47497378
  eigenvalues    EBANDS =     -2266.62330546
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25142532 eV

  energy without entropy =     -190.77645155  energy(sigma->0) =     -191.09310073


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7017: real time      1.7018
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0447
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7728: real time      1.7729

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.8888223E-05  (-0.1024479E-04)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5092734 magnetization 

 Broyden mixing:
  rms(total) = 0.58075E-02    rms(broyden)= 0.58046E-02
  rms(prec ) = 0.76480E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5924
  4.3266  1.3998  1.2581  1.2581  0.7939  0.7939  0.5922  0.5922  0.4705  0.4705
  0.0168  0.0715  0.0269  0.0324  0.0324  0.0636  0.0450  0.0450  0.0438  0.0536
  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.11714029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38173770
  PAW double counting   =     19669.36353873   -19337.68004763
  entropy T*S    EENTRO =        -0.47434365
  eigenvalues    EBANDS =     -2266.60132313
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25141644 eV

  energy without entropy =     -190.77707278  energy(sigma->0) =     -191.09330189


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6460: real time      1.6484
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6714: real time      1.6739

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2879373E-05  (-0.5313790E-05)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5092734 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4721.29672938
  -Hartree energ DENC   =    -12077.11553347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38187456
  PAW double counting   =     19669.13053081   -19337.44725460
  entropy T*S    EENTRO =        -0.47447790
  eigenvalues    EBANDS =     -2266.60271479
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25141356 eV

  energy without entropy =     -190.77693566  energy(sigma->0) =     -191.09325426


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8606       2 -81.8557       3 -81.8183       4 -81.8605       5 -81.8548
       6 -81.8173       7 -81.7578       8 -81.7602       9 -81.8406      10 -81.7570
      11 -81.7604      12 -81.8409      13 -88.5363      14 -88.5774      15 -89.6661
      16 -88.5380      17 -88.5872      18 -89.6652      19 -88.5090      20 -88.6410
      21 -89.5543      22 -88.5071      23 -88.6353      24 -89.5526      25 -89.1439
      26 -88.9378      27 -88.7646      28 -89.1502      29 -88.9405      30 -88.7683
 
 
 
 E-fermi :   2.6006     XC(G=0):  -6.7741     alpha+bet : -7.7536

 Fermi energy:         2.6006386279

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6162      2.00000
      2     -32.6107      2.00000
      3     -32.5998      2.00000
      4     -32.5723      2.00000
      5     -32.5034      2.00000
      6     -32.5022      2.00000
      7     -32.3354      2.00000
      8     -32.3118      2.00000
      9     -32.3080      2.00000
     10     -32.2982      2.00000
     11     -32.2333      2.00000
     12     -32.1921      2.00000
     13     -16.0834      2.00000
     14     -16.0013      2.00000
     15     -15.9746      2.00000
     16     -15.9201      2.00000
     17     -15.7670      2.00000
     18     -15.7263      2.00000
     19     -15.7219      2.00000
     20     -15.7016      2.00000
     21     -15.6550      2.00000
     22     -15.6511      2.00000
     23     -15.6189      2.00000
     24     -15.5710      2.00000
     25     -15.5458      2.00000
     26     -15.5231      2.00000
     27     -15.4985      2.00000
     28     -15.4443      2.00000
     29     -15.4197      2.00000
     30     -15.4168      2.00000
     31     -15.3967      2.00000
     32     -15.3902      2.00000
     33     -15.3092      2.00000
     34     -15.3057      2.00000
     35     -15.2918      2.00000
     36     -15.2686      2.00000
     37     -15.2426      2.00000
     38     -15.2276      2.00000
     39     -15.2162      2.00000
     40     -15.2067      2.00000
     41     -15.1765      2.00000
     42     -15.1605      2.00000
     43     -15.1561      2.00000
     44     -15.0908      2.00000
     45     -15.0404      2.00000
     46     -14.9919      2.00000
     47     -14.9905      2.00000
     48     -14.8430      2.00000
     49     -10.5805      2.00000
     50     -10.3884      2.00000
     51     -10.2804      2.00000
     52     -10.2180      2.00000
     53      -9.9922      2.00000
     54      -9.8718      2.00000
     55      -9.6985      2.00000
     56      -9.6764      2.00000
     57      -9.6569      2.00000
     58      -9.5394      2.00000
     59      -9.5076      2.00000
     60      -9.2874      2.00000
     61      -9.2841      2.00000
     62      -9.2651      2.00000
     63      -9.1183      2.00000
     64      -9.1008      2.00000
     65      -8.9036      2.00000
     66      -8.8498      2.00000
     67      -2.4708      2.00000
     68      -2.4569      2.00000
     69      -2.2723      2.00000
     70      -2.1837      2.00000
     71      -2.0862      2.00000
     72      -1.9316      2.00000
     73      -1.7962      2.00000
     74      -1.7267      2.00000
     75      -1.6994      2.00000
     76      -1.6489      2.00000
     77      -1.4842      2.00000
     78      -1.4521      2.00000
     79      -1.3214      2.00000
     80      -1.1685      2.00000
     81      -1.1556      2.00000
     82      -1.1165      2.00000
     83      -1.0953      2.00000
     84      -0.9998      2.00000
     85      -0.9502      2.00000
     86      -0.9412      2.00000
     87      -0.8201      2.00000
     88      -0.7340      2.00000
     89      -0.7310      2.00000
     90      -0.6949      2.00000
     91      -0.6330      2.00000
     92      -0.5870      2.00000
     93      -0.5278      2.00000
     94      -0.4497      2.00000
     95      -0.4251      2.00000
     96      -0.3914      2.00000
     97      -0.3389      2.00000
     98      -0.2228      2.00000
     99      -0.2018      2.00000
    100      -0.1577      2.00000
    101      -0.1105      2.00000
    102      -0.0842      2.00000
    103       0.0673      2.00000
    104       0.1030      2.00000
    105       0.1271      2.00000
    106       0.1438      2.00000
    107       0.1746      2.00000
    108       0.1809      2.00000
    109       0.2291      2.00000
    110       0.2470      2.00000
    111       0.3349      2.00000
    112       0.3712      2.00000
    113       0.4435      2.00000
    114       0.4806      2.00000
    115       0.5554      2.00000
    116       0.6375      2.00000
    117       0.7898      2.00000
    118       0.8200      2.00000
    119       1.1893      2.00000
    120       1.2552      2.00000
    121       2.2864      2.04881
    122       2.5478      1.43035
    123       2.5508      1.40792
    124       2.5951      1.04716
    125       2.6078      0.93941
    126       2.6413      0.66378
    127       2.6565      0.54704
    128       2.6589      0.52942
    129       2.6609      0.51471
    130       2.6648      0.48642
    131       2.6913      0.31309
    132       2.6978      0.27537
    133       2.6988      0.27002
    134       2.7041      0.24094
    135       2.7058      0.23196
    136       2.7115      0.20285
    137       2.7180      0.17206
    138       2.7210      0.15854
    139       2.7285      0.12634
    140       2.7299      0.12073
    141       2.7407      0.08010
    142       2.7425      0.07398
    143       2.7474      0.05764
    144       2.7516      0.04479
    145       2.7557      0.03297
    146       2.7638      0.01209
    147       2.7656      0.00767
    148       2.7682      0.00181
    149       2.7751     -0.01264
    150       2.7784     -0.01882
    151       2.7840     -0.02842
    152       2.7856     -0.03097

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6145      2.00000
      2     -32.6108      2.00000
      3     -32.5969      2.00000
      4     -32.5770      2.00000
      5     -32.5034      2.00000
      6     -32.5022      2.00000
      7     -32.3308      2.00000
      8     -32.3133      2.00000
      9     -32.3080      2.00000
     10     -32.3019      2.00000
     11     -32.2274      2.00000
     12     -32.1983      2.00000
     13     -16.0699      2.00000
     14     -16.0130      2.00000
     15     -15.9623      2.00000
     16     -15.9317      2.00000
     17     -15.7511      2.00000
     18     -15.7110      2.00000
     19     -15.7032      2.00000
     20     -15.6963      2.00000
     21     -15.6558      2.00000
     22     -15.6044      2.00000
     23     -15.5826      2.00000
     24     -15.5797      2.00000
     25     -15.5455      2.00000
     26     -15.5248      2.00000
     27     -15.5070      2.00000
     28     -15.4428      2.00000
     29     -15.4232      2.00000
     30     -15.4192      2.00000
     31     -15.3912      2.00000
     32     -15.3744      2.00000
     33     -15.3300      2.00000
     34     -15.3078      2.00000
     35     -15.2803      2.00000
     36     -15.2683      2.00000
     37     -15.2410      2.00000
     38     -15.2376      2.00000
     39     -15.2231      2.00000
     40     -15.2224      2.00000
     41     -15.1941      2.00000
     42     -15.1697      2.00000
     43     -15.1332      2.00000
     44     -15.1030      2.00000
     45     -15.0653      2.00000
     46     -15.0276      2.00000
     47     -14.9905      2.00000
     48     -14.9002      2.00000
     49     -10.5097      2.00000
     50     -10.3821      2.00000
     51     -10.2597      2.00000
     52     -10.2187      2.00000
     53      -9.9679      2.00000
     54      -9.8831      2.00000
     55      -9.6862      2.00000
     56      -9.6603      2.00000
     57      -9.6585      2.00000
     58      -9.5199      2.00000
     59      -9.4619      2.00000
     60      -9.3237      2.00000
     61      -9.2820      2.00000
     62      -9.2792      2.00000
     63      -9.1496      2.00000
     64      -9.1336      2.00000
     65      -8.9224      2.00000
     66      -8.8858      2.00000
     67      -2.5314      2.00000
     68      -2.4712      2.00000
     69      -2.1988      2.00000
     70      -2.1635      2.00000
     71      -2.0807      2.00000
     72      -1.8982      2.00000
     73      -1.8539      2.00000
     74      -1.7799      2.00000
     75      -1.6908      2.00000
     76      -1.6471      2.00000
     77      -1.4940      2.00000
     78      -1.4521      2.00000
     79      -1.2980      2.00000
     80      -1.2691      2.00000
     81      -1.1778      2.00000
     82      -1.1460      2.00000
     83      -1.1238      2.00000
     84      -1.0690      2.00000
     85      -0.9401      2.00000
     86      -0.8740      2.00000
     87      -0.7770      2.00000
     88      -0.7642      2.00000
     89      -0.7132      2.00000
     90      -0.7084      2.00000
     91      -0.6563      2.00000
     92      -0.6237      2.00000
     93      -0.5305      2.00000
     94      -0.4985      2.00000
     95      -0.3787      2.00000
     96      -0.3748      2.00000
     97      -0.2960      2.00000
     98      -0.2282      2.00000
     99      -0.1958      2.00000
    100      -0.1536      2.00000
    101      -0.0762      2.00000
    102      -0.0746      2.00000
    103      -0.0098      2.00000
    104       0.0152      2.00000
    105       0.0857      2.00000
    106       0.1198      2.00000
    107       0.1369      2.00000
    108       0.1896      2.00000
    109       0.2282      2.00000
    110       0.2958      2.00000
    111       0.3249      2.00000
    112       0.4196      2.00000
    113       0.4983      2.00000
    114       0.5588      2.00000
    115       0.6820      2.00000
    116       0.6994      2.00000
    117       0.7763      2.00000
    118       0.8706      2.00000
    119       1.1397      2.00000
    120       1.2148      2.00000
    121       2.3862      2.06217
    122       2.5284      1.56942
    123       2.5459      1.44472
    124       2.6145      0.88308
    125       2.6153      0.87602
    126       2.6378      0.69140
    127       2.6508      0.59000
    128       2.6551      0.55739
    129       2.6582      0.53433
    130       2.6748      0.41751
    131       2.6888      0.32850
    132       2.6935      0.30000
    133       2.7028      0.24783
    134       2.7039      0.24217
    135       2.7102      0.20941
    136       2.7106      0.20735
    137       2.7179      0.17224
    138       2.7243      0.14367
    139       2.7246      0.14275
    140       2.7285      0.12636
    141       2.7392      0.08527
    142       2.7405      0.08078
    143       2.7460      0.06228
    144       2.7503      0.04885
    145       2.7518      0.04440
    146       2.7540      0.03788
    147       2.7649      0.00938
    148       2.7664      0.00583
    149       2.7710     -0.00437
    150       2.7717     -0.00583
    151       2.7763     -0.01491
    152       2.7883     -0.03493

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6127      2.00000
      2     -32.6111      2.00000
      3     -32.5880      2.00000
      4     -32.5871      2.00000
      5     -32.5033      2.00000
      6     -32.5021      2.00000
      7     -32.3206      2.00000
      8     -32.3200      2.00000
      9     -32.3074      2.00000
     10     -32.3060      2.00000
     11     -32.2129      2.00000
     12     -32.2128      2.00000
     13     -16.0420      2.00000
     14     -16.0400      2.00000
     15     -15.9466      2.00000
     16     -15.9438      2.00000
     17     -15.7236      2.00000
     18     -15.7215      2.00000
     19     -15.6804      2.00000
     20     -15.6798      2.00000
     21     -15.6133      2.00000
     22     -15.6121      2.00000
     23     -15.5847      2.00000
     24     -15.5830      2.00000
     25     -15.5238      2.00000
     26     -15.5216      2.00000
     27     -15.4481      2.00000
     28     -15.4479      2.00000
     29     -15.4254      2.00000
     30     -15.4251      2.00000
     31     -15.3873      2.00000
     32     -15.3866      2.00000
     33     -15.3270      2.00000
     34     -15.3261      2.00000
     35     -15.2757      2.00000
     36     -15.2752      2.00000
     37     -15.2446      2.00000
     38     -15.2440      2.00000
     39     -15.2278      2.00000
     40     -15.2271      2.00000
     41     -15.1897      2.00000
     42     -15.1883      2.00000
     43     -15.1230      2.00000
     44     -15.1222      2.00000
     45     -15.0880      2.00000
     46     -15.0861      2.00000
     47     -14.9694      2.00000
     48     -14.9691      2.00000
     49     -10.4060      2.00000
     50     -10.4049      2.00000
     51     -10.2306      2.00000
     52     -10.2300      2.00000
     53      -9.9155      2.00000
     54      -9.9105      2.00000
     55      -9.6889      2.00000
     56      -9.6855      2.00000
     57      -9.5567      2.00000
     58      -9.5523      2.00000
     59      -9.3993      2.00000
     60      -9.3960      2.00000
     61      -9.2358      2.00000
     62      -9.2330      2.00000
     63      -9.2260      2.00000
     64      -9.2251      2.00000
     65      -8.9272      2.00000
     66      -8.9263      2.00000
     67      -2.5318      2.00000
     68      -2.5297      2.00000
     69      -2.1190      2.00000
     70      -2.1187      2.00000
     71      -2.0234      2.00000
     72      -2.0188      2.00000
     73      -1.8679      2.00000
     74      -1.8662      2.00000
     75      -1.6089      2.00000
     76      -1.6051      2.00000
     77      -1.5216      2.00000
     78      -1.5156      2.00000
     79      -1.3280      2.00000
     80      -1.3270      2.00000
     81      -1.1840      2.00000
     82      -1.1803      2.00000
     83      -1.0852      2.00000
     84      -1.0830      2.00000
     85      -0.9319      2.00000
     86      -0.9296      2.00000
     87      -0.8460      2.00000
     88      -0.8422      2.00000
     89      -0.6824      2.00000
     90      -0.6803      2.00000
     91      -0.6076      2.00000
     92      -0.6072      2.00000
     93      -0.4974      2.00000
     94      -0.4948      2.00000
     95      -0.3694      2.00000
     96      -0.3677      2.00000
     97      -0.2833      2.00000
     98      -0.2795      2.00000
     99      -0.1626      2.00000
    100      -0.1596      2.00000
    101      -0.0760      2.00000
    102      -0.0738      2.00000
    103      -0.0088      2.00000
    104      -0.0053      2.00000
    105       0.0662      2.00000
    106       0.0671      2.00000
    107       0.1695      2.00000
    108       0.1723      2.00000
    109       0.2411      2.00000
    110       0.2442      2.00000
    111       0.4102      2.00000
    112       0.4125      2.00000
    113       0.5734      2.00000
    114       0.5773      2.00000
    115       0.7419      2.00000
    116       0.7439      2.00000
    117       0.8557      2.00000
    118       0.8577      2.00000
    119       1.1439      2.00000
    120       1.1448      2.00000
    121       2.4902      1.79486
    122       2.4915      1.78807
    123       2.5861      1.12277
    124       2.5868      1.11680
    125       2.6317      0.74034
    126       2.6323      0.73544
    127       2.6492      0.60236
    128       2.6502      0.59467
    129       2.6685      0.46074
    130       2.6688      0.45838
    131       2.6808      0.37857
    132       2.6815      0.37404
    133       2.6986      0.27101
    134       2.6993      0.26744
    135       2.7045      0.23902
    136       2.7045      0.23880
    137       2.7236      0.14674
    138       2.7238      0.14605
    139       2.7327      0.10937
    140       2.7334      0.10680
    141       2.7402      0.08170
    142       2.7406      0.08037
    143       2.7437      0.06986
    144       2.7443      0.06794
    145       2.7546      0.03611
    146       2.7548      0.03566
    147       2.7602      0.02101
    148       2.7603      0.02065
    149       2.7656      0.00778
    150       2.7658      0.00728
    151       2.7783     -0.01859
    152       2.7789     -0.01967

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6161      2.00000
      2     -32.6107      2.00000
      3     -32.5998      2.00000
      4     -32.5724      2.00000
      5     -32.5034      2.00000
      6     -32.5022      2.00000
      7     -32.3353      2.00000
      8     -32.3120      2.00000
      9     -32.3078      2.00000
     10     -32.2983      2.00000
     11     -32.2333      2.00000
     12     -32.1921      2.00000
     13     -16.0836      2.00000
     14     -16.0009      2.00000
     15     -15.9740      2.00000
     16     -15.9194      2.00000
     17     -15.7435      2.00000
     18     -15.7399      2.00000
     19     -15.7179      2.00000
     20     -15.7034      2.00000
     21     -15.6887      2.00000
     22     -15.6382      2.00000
     23     -15.6322      2.00000
     24     -15.5843      2.00000
     25     -15.5076      2.00000
     26     -15.5060      2.00000
     27     -15.4840      2.00000
     28     -15.4522      2.00000
     29     -15.4406      2.00000
     30     -15.4176      2.00000
     31     -15.4146      2.00000
     32     -15.3963      2.00000
     33     -15.3343      2.00000
     34     -15.2865      2.00000
     35     -15.2776      2.00000
     36     -15.2664      2.00000
     37     -15.2344      2.00000
     38     -15.2321      2.00000
     39     -15.2153      2.00000
     40     -15.2079      2.00000
     41     -15.1757      2.00000
     42     -15.1605      2.00000
     43     -15.1352      2.00000
     44     -15.0969      2.00000
     45     -15.0213      2.00000
     46     -15.0123      2.00000
     47     -15.0011      2.00000
     48     -14.8431      2.00000
     49     -10.5507      2.00000
     50     -10.4184      2.00000
     51     -10.2896      2.00000
     52     -10.2154      2.00000
     53     -10.0022      2.00000
     54      -9.8608      2.00000
     55      -9.7419      2.00000
     56      -9.6769      2.00000
     57      -9.6005      2.00000
     58      -9.5632      2.00000
     59      -9.4570      2.00000
     60      -9.3192      2.00000
     61      -9.2871      2.00000
     62      -9.2581      2.00000
     63      -9.1374      2.00000
     64      -9.0857      2.00000
     65      -8.8972      2.00000
     66      -8.8577      2.00000
     67      -2.4718      2.00000
     68      -2.4589      2.00000
     69      -2.2619      2.00000
     70      -2.1834      2.00000
     71      -2.0626      2.00000
     72      -1.9454      2.00000
     73      -1.8049      2.00000
     74      -1.7998      2.00000
     75      -1.6471      2.00000
     76      -1.5452      2.00000
     77      -1.4773      2.00000
     78      -1.4009      2.00000
     79      -1.3651      2.00000
     80      -1.3258      2.00000
     81      -1.1452      2.00000
     82      -1.0994      2.00000
     83      -1.0811      2.00000
     84      -1.0676      2.00000
     85      -1.0129      2.00000
     86      -0.9540      2.00000
     87      -0.7974      2.00000
     88      -0.7669      2.00000
     89      -0.7130      2.00000
     90      -0.6270      2.00000
     91      -0.6182      2.00000
     92      -0.6116      2.00000
     93      -0.5099      2.00000
     94      -0.5000      2.00000
     95      -0.3415      2.00000
     96      -0.3380      2.00000
     97      -0.2975      2.00000
     98      -0.2480      2.00000
     99      -0.1950      2.00000
    100      -0.1458      2.00000
    101      -0.0978      2.00000
    102       0.0063      2.00000
    103       0.0196      2.00000
    104       0.0575      2.00000
    105       0.1150      2.00000
    106       0.1202      2.00000
    107       0.2031      2.00000
    108       0.2194      2.00000
    109       0.2218      2.00000
    110       0.2617      2.00000
    111       0.2813      2.00000
    112       0.2893      2.00000
    113       0.4360      2.00000
    114       0.5092      2.00000
    115       0.5580      2.00000
    116       0.6674      2.00000
    117       0.7968      2.00000
    118       0.8066      2.00000
    119       1.2058      2.00000
    120       1.2217      2.00000
    121       2.2863      2.04877
    122       2.5465      1.44035
    123       2.5477      1.43121
    124       2.5961      1.03850
    125       2.6102      0.91924
    126       2.6477      0.61380
    127       2.6552      0.55664
    128       2.6572      0.54171
    129       2.6635      0.49613
    130       2.6819      0.37146
    131       2.6841      0.35725
    132       2.6933      0.30125
    133       2.6983      0.27282
    134       2.6998      0.26431
    135       2.7109      0.20620
    136       2.7139      0.19118
    137       2.7182      0.17107
    138       2.7195      0.16491
    139       2.7272      0.13160
    140       2.7369      0.09374
    141       2.7375      0.09153
    142       2.7407      0.07986
    143       2.7462      0.06172
    144       2.7510      0.04662
    145       2.7551      0.03483
    146       2.7626      0.01500
    147       2.7666      0.00545
    148       2.7703     -0.00270
    149       2.7758     -0.01397
    150       2.7796     -0.02105
    151       2.7806     -0.02275
    152       2.7891     -0.03613

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6144      2.00000
      2     -32.6108      2.00000
      3     -32.5968      2.00000
      4     -32.5770      2.00000
      5     -32.5033      2.00000
      6     -32.5022      2.00000
      7     -32.3308      2.00000
      8     -32.3133      2.00000
      9     -32.3078      2.00000
     10     -32.3019      2.00000
     11     -32.2274      2.00000
     12     -32.1982      2.00000
     13     -16.0699      2.00000
     14     -16.0130      2.00000
     15     -15.9613      2.00000
     16     -15.9314      2.00000
     17     -15.7346      2.00000
     18     -15.7304      2.00000
     19     -15.7055      2.00000
     20     -15.6812      2.00000
     21     -15.6468      2.00000
     22     -15.6323      2.00000
     23     -15.6043      2.00000
     24     -15.5749      2.00000
     25     -15.5511      2.00000
     26     -15.5059      2.00000
     27     -15.4892      2.00000
     28     -15.4350      2.00000
     29     -15.4281      2.00000
     30     -15.4148      2.00000
     31     -15.4121      2.00000
     32     -15.3790      2.00000
     33     -15.3234      2.00000
     34     -15.3202      2.00000
     35     -15.2740      2.00000
     36     -15.2615      2.00000
     37     -15.2415      2.00000
     38     -15.2358      2.00000
     39     -15.2221      2.00000
     40     -15.2123      2.00000
     41     -15.1935      2.00000
     42     -15.1755      2.00000
     43     -15.1183      2.00000
     44     -15.1076      2.00000
     45     -15.0592      2.00000
     46     -15.0430      2.00000
     47     -14.9946      2.00000
     48     -14.9000      2.00000
     49     -10.4902      2.00000
     50     -10.3987      2.00000
     51     -10.2646      2.00000
     52     -10.2171      2.00000
     53      -9.9756      2.00000
     54      -9.8878      2.00000
     55      -9.7048      2.00000
     56      -9.6761      2.00000
     57      -9.6005      2.00000
     58      -9.5472      2.00000
     59      -9.4010      2.00000
     60      -9.3556      2.00000
     61      -9.3038      2.00000
     62      -9.2693      2.00000
     63      -9.1644      2.00000
     64      -9.1155      2.00000
     65      -8.9196      2.00000
     66      -8.8924      2.00000
     67      -2.5253      2.00000
     68      -2.4795      2.00000
     69      -2.1854      2.00000
     70      -2.1665      2.00000
     71      -2.0683      2.00000
     72      -1.9049      2.00000
     73      -1.8583      2.00000
     74      -1.8337      2.00000
     75      -1.6931      2.00000
     76      -1.5626      2.00000
     77      -1.4988      2.00000
     78      -1.3950      2.00000
     79      -1.3193      2.00000
     80      -1.3117      2.00000
     81      -1.2177      2.00000
     82      -1.1896      2.00000
     83      -1.0436      2.00000
     84      -1.0142      2.00000
     85      -1.0030      2.00000
     86      -0.9613      2.00000
     87      -0.8206      2.00000
     88      -0.7608      2.00000
     89      -0.7209      2.00000
     90      -0.6812      2.00000
     91      -0.6248      2.00000
     92      -0.6143      2.00000
     93      -0.5121      2.00000
     94      -0.5007      2.00000
     95      -0.3491      2.00000
     96      -0.3147      2.00000
     97      -0.2943      2.00000
     98      -0.2580      2.00000
     99      -0.1873      2.00000
    100      -0.1667      2.00000
    101      -0.1547      2.00000
    102      -0.0659      2.00000
    103       0.0259      2.00000
    104       0.0627      2.00000
    105       0.0770      2.00000
    106       0.1246      2.00000
    107       0.1715      2.00000
    108       0.2182      2.00000
    109       0.2612      2.00000
    110       0.2830      2.00000
    111       0.3123      2.00000
    112       0.3573      2.00000
    113       0.4863      2.00000
    114       0.4953      2.00000
    115       0.6880      2.00000
    116       0.7040      2.00000
    117       0.7817      2.00000
    118       0.8674      2.00000
    119       1.1690      2.00000
    120       1.2097      2.00000
    121       2.3869      2.06175
    122       2.5310      1.55149
    123       2.5439      1.45968
    124       2.6086      0.93279
    125       2.6173      0.85968
    126       2.6373      0.69539
    127       2.6524      0.57811
    128       2.6598      0.52295
    129       2.6608      0.51585
    130       2.6843      0.35598
    131       2.6859      0.34585
    132       2.6934      0.30086
    133       2.6984      0.27196
    134       2.7075      0.22325
    135       2.7078      0.22194
    136       2.7114      0.20356
    137       2.7174      0.17476
    138       2.7255      0.13867
    139       2.7262      0.13564
    140       2.7337      0.10581
    141       2.7354      0.09931
    142       2.7420      0.07544
    143       2.7463      0.06111
    144       2.7484      0.05452
    145       2.7525      0.04232
    146       2.7567      0.03043
    147       2.7614      0.01789
    148       2.7632      0.01352
    149       2.7697     -0.00154
    150       2.7744     -0.01123
    151       2.7789     -0.01977
    152       2.7844     -0.02899

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6127      2.00000
      2     -32.6110      2.00000
      3     -32.5880      2.00000
      4     -32.5871      2.00000
      5     -32.5032      2.00000
      6     -32.5021      2.00000
      7     -32.3206      2.00000
      8     -32.3199      2.00000
      9     -32.3074      2.00000
     10     -32.3060      2.00000
     11     -32.2128      2.00000
     12     -32.2128      2.00000
     13     -16.0420      2.00000
     14     -16.0400      2.00000
     15     -15.9461      2.00000
     16     -15.9434      2.00000
     17     -15.7214      2.00000
     18     -15.7193      2.00000
     19     -15.6768      2.00000
     20     -15.6764      2.00000
     21     -15.6194      2.00000
     22     -15.6181      2.00000
     23     -15.5827      2.00000
     24     -15.5812      2.00000
     25     -15.5391      2.00000
     26     -15.5367      2.00000
     27     -15.4392      2.00000
     28     -15.4385      2.00000
     29     -15.4258      2.00000
     30     -15.4255      2.00000
     31     -15.3904      2.00000
     32     -15.3893      2.00000
     33     -15.3106      2.00000
     34     -15.3094      2.00000
     35     -15.2771      2.00000
     36     -15.2766      2.00000
     37     -15.2462      2.00000
     38     -15.2459      2.00000
     39     -15.2287      2.00000
     40     -15.2275      2.00000
     41     -15.1952      2.00000
     42     -15.1938      2.00000
     43     -15.1183      2.00000
     44     -15.1176      2.00000
     45     -15.0912      2.00000
     46     -15.0890      2.00000
     47     -14.9710      2.00000
     48     -14.9707      2.00000
     49     -10.4046      2.00000
     50     -10.4036      2.00000
     51     -10.2310      2.00000
     52     -10.2304      2.00000
     53      -9.9196      2.00000
     54      -9.9147      2.00000
     55      -9.6889      2.00000
     56      -9.6856      2.00000
     57      -9.5512      2.00000
     58      -9.5473      2.00000
     59      -9.3904      2.00000
     60      -9.3877      2.00000
     61      -9.2797      2.00000
     62      -9.2787      2.00000
     63      -9.1895      2.00000
     64      -9.1873      2.00000
     65      -8.9301      2.00000
     66      -8.9292      2.00000
     67      -2.5322      2.00000
     68      -2.5301      2.00000
     69      -2.1376      2.00000
     70      -2.1372      2.00000
     71      -2.0084      2.00000
     72      -2.0031      2.00000
     73      -1.8592      2.00000
     74      -1.8581      2.00000
     75      -1.6370      2.00000
     76      -1.6350      2.00000
     77      -1.4603      2.00000
     78      -1.4541      2.00000
     79      -1.3529      2.00000
     80      -1.3513      2.00000
     81      -1.2092      2.00000
     82      -1.2071      2.00000
     83      -0.9916      2.00000
     84      -0.9901      2.00000
     85      -0.9561      2.00000
     86      -0.9549      2.00000
     87      -0.8977      2.00000
     88      -0.8963      2.00000
     89      -0.7684      2.00000
     90      -0.7633      2.00000
     91      -0.5560      2.00000
     92      -0.5558      2.00000
     93      -0.4453      2.00000
     94      -0.4434      2.00000
     95      -0.4132      2.00000
     96      -0.4089      2.00000
     97      -0.2298      2.00000
     98      -0.2260      2.00000
     99      -0.1890      2.00000
    100      -0.1858      2.00000
    101      -0.0862      2.00000
    102      -0.0814      2.00000
    103       0.0052      2.00000
    104       0.0075      2.00000
    105       0.0668      2.00000
    106       0.0680      2.00000
    107       0.1211      2.00000
    108       0.1229      2.00000
    109       0.3187      2.00000
    110       0.3229      2.00000
    111       0.4220      2.00000
    112       0.4251      2.00000
    113       0.4997      2.00000
    114       0.5063      2.00000
    115       0.7450      2.00000
    116       0.7470      2.00000
    117       0.8648      2.00000
    118       0.8672      2.00000
    119       1.1516      2.00000
    120       1.1524      2.00000
    121       2.4933      1.77940
    122       2.4946      1.77241
    123       2.5825      1.15252
    124       2.5830      1.14858
    125       2.6347      0.71595
    126       2.6356      0.70922
    127       2.6479      0.61232
    128       2.6490      0.60358
    129       2.6664      0.47534
    130       2.6675      0.46736
    131       2.6811      0.37612
    132       2.6815      0.37371
    133       2.7011      0.25722
    134       2.7015      0.25485
    135       2.7054      0.23405
    136       2.7055      0.23365
    137       2.7264      0.13486
    138       2.7265      0.13454
    139       2.7338      0.10529
    140       2.7340      0.10463
    141       2.7391      0.08552
    142       2.7399      0.08283
    143       2.7483      0.05498
    144       2.7488      0.05346
    145       2.7509      0.04695
    146       2.7515      0.04510
    147       2.7595      0.02274
    148       2.7600      0.02153
    149       2.7679      0.00243
    150       2.7685      0.00117
    151       2.7796     -0.02095
    152       2.7797     -0.02120


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.369 -18.245   0.063  -0.121   0.049  -0.039   0.073  -0.030
-18.245   9.380  -0.030   0.058  -0.023   0.023  -0.045   0.018
  0.063  -0.030  13.394  -0.000   0.002  -6.387   0.001  -0.001
 -0.121   0.058  -0.000  13.385  -0.000   0.001  -6.368  -0.002
  0.049  -0.023   0.002  -0.000  13.382  -0.001  -0.002  -6.372
 -0.039   0.023  -6.387   0.001  -0.001  14.261   0.000   0.003
  0.073  -0.045   0.001  -6.368  -0.002   0.000  14.244   0.001
 -0.030   0.018  -0.001  -0.002  -6.372   0.003   0.001  14.245
  0.003   0.000   0.018  -0.001   0.018  -0.008   0.000  -0.010
  0.000   0.000  -0.037   0.020  -0.001   0.016  -0.010   0.000
 -0.000   0.000  -0.011  -0.047  -0.010   0.006   0.020   0.004
 -0.000   0.000  -0.001   0.015  -0.038   0.000  -0.007   0.017
 -0.004   0.001  -0.021  -0.001   0.014   0.011   0.000  -0.006
 -0.005  -0.000  -0.034   0.002  -0.036   0.017  -0.001   0.020
 -0.001  -0.001   0.070  -0.038   0.002  -0.035   0.021  -0.001
  0.002  -0.001   0.021   0.089   0.019  -0.012  -0.043  -0.009
 -0.000  -0.000   0.002  -0.028   0.072  -0.001   0.015  -0.036
  0.010  -0.002   0.040   0.001  -0.027  -0.022  -0.000   0.014
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.004   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.004  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.003   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.004  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.986  -0.036   0.003  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.000   0.001
 -0.036   0.579   0.015  -0.136   0.043  -0.003   0.024  -0.008  -0.016  -0.062  -0.079   0.030  -0.047  -0.003  -0.013  -0.012
  0.003   0.015   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.019  -0.079   0.012  -0.033   0.015  -0.001  -0.006   0.003
 -0.008  -0.136  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.032   0.016  -0.081   0.001   0.001  -0.004  -0.001  -0.006
  0.004   0.043  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.009  -0.032  -0.033  -0.074   0.035  -0.001  -0.004  -0.002
 -0.000  -0.003  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.021  -0.005   0.013  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.000   0.012  -0.009   0.019   0.001  -0.000   0.002  -0.002   0.003
  0.002  -0.008   0.005  -0.002  -0.006  -0.001   0.000   0.006  -0.004   0.012   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.016   0.019  -0.032   0.009  -0.007   0.012  -0.004   0.360  -0.050   0.105   0.018   0.010   0.052  -0.009   0.018
  0.005  -0.062  -0.079   0.016  -0.032   0.021  -0.009   0.012  -0.050   0.353  -0.053   0.106   0.054  -0.009   0.052  -0.007
  0.013  -0.079   0.012  -0.081  -0.033  -0.005   0.019   0.011   0.105  -0.053   0.331   0.014   0.036   0.019  -0.007   0.045
 -0.004   0.030  -0.033   0.001  -0.074   0.013   0.001   0.018   0.018   0.106   0.014   0.301   0.063   0.001   0.018   0.003
  0.001  -0.047   0.015   0.001   0.035  -0.004  -0.000  -0.009   0.010   0.054   0.036   0.063   0.481   0.002   0.011   0.005
  0.002  -0.003  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.000  -0.013  -0.006  -0.001  -0.004   0.003  -0.002   0.002  -0.009   0.052  -0.007   0.018   0.011  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.007   0.045   0.003   0.005   0.003  -0.001   0.007
 -0.000   0.004  -0.004  -0.001  -0.005   0.002   0.000   0.003   0.001   0.017   0.003   0.044   0.011  -0.000   0.003   0.000
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.012   0.005   0.011   0.067   0.000   0.002   0.001
 -0.012   0.061  -0.027   0.027  -0.075   0.017  -0.014   0.011  -0.116   0.052  -0.149  -0.117  -0.259  -0.017   0.005  -0.022
  0.031  -0.418  -0.006  -0.016  -0.005   0.022  -0.032   0.001  -0.322   0.155  -0.140   0.041   0.072  -0.051   0.029  -0.021
 -0.005   0.228  -0.157  -0.033   0.074   0.022   0.019  -0.038   0.046  -0.358   0.072  -0.220  -0.253   0.009  -0.062   0.012
  0.000   0.117   0.029  -0.159  -0.022  -0.012   0.020  -0.000   0.171  -0.046  -0.097  -0.051  -0.051   0.026  -0.010  -0.015
  0.022  -0.187   0.078   0.055  -0.135  -0.039  -0.007   0.016  -0.039  -0.230   0.038  -0.339  -0.256  -0.004  -0.038   0.005
  0.003   0.063   0.063  -0.001   0.077  -0.031   0.007  -0.026   0.070  -0.273   0.001  -0.193  -0.239   0.010  -0.046   0.001
 -0.017  -0.025   0.127   0.037  -0.002  -0.028  -0.021   0.001  -0.192   0.204  -0.137   0.051   0.462  -0.033   0.036  -0.019
  0.013  -0.043   0.046  -0.031   0.087  -0.024   0.015  -0.014   0.171  -0.038   0.154   0.133   0.278   0.022  -0.004   0.024
 -0.035   0.453   0.010   0.007  -0.000  -0.024   0.036   0.002   0.350  -0.187   0.162  -0.049  -0.073   0.057  -0.033   0.024
  0.007  -0.247   0.186   0.043  -0.089  -0.031  -0.023   0.043  -0.015   0.432  -0.116   0.256   0.259  -0.007   0.072  -0.016
 -0.000  -0.103  -0.031   0.176   0.028   0.013  -0.024  -0.002  -0.203   0.059   0.135   0.049   0.045  -0.030   0.012   0.020
 -0.024   0.213  -0.091  -0.058   0.153   0.044   0.007  -0.021   0.061   0.252  -0.079   0.389   0.292   0.006   0.041  -0.009
 -0.003  -0.065  -0.072   0.007  -0.090   0.034  -0.009   0.031  -0.059   0.330  -0.018   0.229   0.244  -0.010   0.053  -0.002
  0.018   0.024  -0.144  -0.043  -0.002   0.033   0.023   0.000   0.243  -0.225   0.132  -0.039  -0.560   0.039  -0.039   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0437: real time      0.0437
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7721: real time      0.7722
    STRESS:  cpu time      1.0792: real time      1.0795
    FORCOR:  cpu time      0.0214: real time      0.0214
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5123.13577  4700.49437-14544.97199    -1.99874     1.84124   200.73202
  Hartree  9976.96776  9456.87441 -7356.61275    -1.23627     1.59777    83.22320
  E(xc)   -1031.48251 -1030.99008 -1035.44175    -0.00393    -0.00086     0.69395
  Local  -20055.08307-19109.18116 16965.72013     3.27282    -3.44712  -282.90915
  n-local  2083.94157  2083.00779  2097.16438    -0.00207     0.02283    -3.70220
  augment  -544.17369  -543.37318  -539.43884     0.00911     0.00047     0.07814
  Kinetic  3924.70953  3917.93380  3899.07742    -0.02883    -0.11400     1.87417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.27398   -11.52339    -0.79275     0.01208    -0.09968    -0.00988
  in kB     -10.56630   -14.71597    -1.01238     0.01543    -0.12730    -0.01261
  external pressure =       -8.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.603E+02 -.129E+03 0.624E+03   0.579E+02 0.127E+03 -.618E+03   0.218E+01 0.340E+01 -.551E+01   0.324E-02 -.269E-01 -.130E-01
   -.878E+02 -.240E+03 -.606E+03   0.848E+02 0.238E+03 0.601E+03   0.297E+01 0.213E+01 0.538E+01   -.196E-02 -.112E-01 -.269E-02
   0.857E+02 -.165E+03 -.195E+02   -.836E+02 0.165E+03 0.158E+02   -.208E+01 -.477E+00 0.374E+01   0.656E-03 -.288E-01 -.305E-01
   -.604E+02 0.129E+03 0.624E+03   0.581E+02 -.127E+03 -.618E+03   0.219E+01 -.342E+01 -.553E+01   -.327E-02 0.411E-01 -.225E-01
   -.878E+02 0.238E+03 -.606E+03   0.848E+02 -.236E+03 0.601E+03   0.296E+01 -.200E+01 0.546E+01   -.253E-02 0.715E-02 -.211E-01
   0.853E+02 0.162E+03 -.192E+02   -.833E+02 -.163E+03 0.156E+02   -.203E+01 0.570E+00 0.370E+01   0.631E-02 0.223E-01 -.445E-01
   0.183E+02 -.254E+02 0.692E+03   -.174E+02 0.246E+02 -.685E+03   -.851E+00 0.299E+00 -.614E+01   0.207E-02 -.217E-01 -.168E-01
   -.740E+00 0.519E+02 -.561E+03   0.174E+00 -.496E+02 0.556E+03   0.557E+00 -.225E+01 0.499E+01   0.144E-02 -.784E-02 -.180E-01
   0.218E+02 0.131E+02 -.852E+02   -.217E+02 -.126E+02 0.820E+02   -.150E+00 -.476E+00 0.318E+01   -.278E-03 0.672E-02 -.180E-01
   0.176E+02 0.259E+02 0.692E+03   -.168E+02 -.251E+02 -.686E+03   -.813E+00 -.248E+00 -.613E+01   -.369E-02 -.934E-02 -.195E-01
   -.440E+00 -.503E+02 -.562E+03   -.142E+00 0.480E+02 0.557E+03   0.583E+00 0.223E+01 0.493E+01   -.597E-02 0.830E-02 -.309E-01
   0.218E+02 -.122E+02 -.857E+02   -.216E+02 0.117E+02 0.825E+02   -.143E+00 0.448E+00 0.325E+01   -.522E-03 0.158E-01 -.191E-01
   0.119E+02 -.509E+02 0.358E+03   -.109E+02 0.517E+02 -.357E+03   -.724E+00 -.116E+01 -.101E+01   0.944E-02 0.259E-02 -.831E-02
   0.139E+02 -.850E+02 -.341E+03   -.145E+02 0.842E+02 0.341E+03   0.577E+00 0.775E+00 0.240E+00   0.698E-02 0.471E-02 0.391E-02
   0.768E+01 -.529E+01 0.281E+02   -.791E+01 0.521E+01 -.278E+02   0.236E+00 0.463E-01 -.277E+00   -.163E-02 -.116E-01 -.382E-01
   0.116E+02 0.512E+02 0.358E+03   -.106E+02 -.519E+02 -.357E+03   -.721E+00 0.116E+01 -.102E+01   -.702E-02 0.143E-01 -.104E-01
   0.149E+02 0.851E+02 -.341E+03   -.154E+02 -.843E+02 0.341E+03   0.508E+00 -.808E+00 0.238E+00   -.113E-01 -.442E-02 -.496E-04
   0.793E+01 0.562E+01 0.279E+02   -.816E+01 -.549E+01 -.276E+02   0.202E+00 -.125E+00 -.293E+00   0.999E-03 -.746E-02 -.374E-01
   0.520E+02 0.520E+02 0.348E+03   -.529E+02 -.517E+02 -.348E+03   0.143E+01 0.250E+00 0.134E+00   0.258E-02 0.176E-01 -.271E-03
   0.108E+03 0.122E+03 -.375E+03   -.108E+03 -.122E+03 0.375E+03   -.504E+00 -.698E-01 -.174E+00   -.148E-01 0.310E-02 -.170E-02
   -.191E+02 0.641E+02 0.392E+02   0.196E+02 -.646E+02 -.396E+02   -.480E+00 0.516E+00 0.465E+00   -.894E-02 0.132E-01 -.450E-01
   0.521E+02 -.524E+02 0.347E+03   -.530E+02 0.521E+02 -.347E+03   0.142E+01 -.228E+00 0.143E+00   0.242E-02 -.139E-01 -.115E-01
   0.108E+03 -.122E+03 -.375E+03   -.108E+03 0.122E+03 0.375E+03   -.504E+00 0.459E-01 -.217E+00   -.178E-02 -.507E-02 0.623E-02
   -.191E+02 -.644E+02 0.393E+02   0.196E+02 0.649E+02 -.397E+02   -.487E+00 -.543E+00 0.415E+00   0.988E-03 -.134E-01 -.240E-01
   -.529E+02 -.737E+02 -.708E+02   0.527E+02 0.729E+02 0.710E+02   0.232E+00 0.784E+00 -.911E-01   -.424E-02 -.367E-02 -.114E-01
   -.224E+02 -.575E+02 0.317E+03   0.232E+02 0.583E+02 -.316E+03   -.145E+01 -.138E+01 -.146E+01   -.269E-02 -.234E-01 -.880E-02
   -.791E+02 -.814E+02 -.350E+03   0.786E+02 0.812E+02 0.350E+03   0.516E+00 0.165E+00 0.245E-01   0.386E-02 0.364E-03 0.125E-02
   -.518E+02 0.741E+02 -.705E+02   0.516E+02 -.733E+02 0.707E+02   0.156E+00 -.839E+00 -.111E+00   0.118E-01 0.147E-01 -.225E-01
   -.224E+02 0.572E+02 0.317E+03   0.233E+02 -.580E+02 -.316E+03   -.145E+01 0.140E+01 -.146E+01   -.357E-02 0.936E-02 -.392E-02
   -.797E+02 0.820E+02 -.350E+03   0.792E+02 -.818E+02 0.350E+03   0.589E+00 -.221E+00 0.465E-01   0.153E-01 0.450E-02 0.407E-03
 -----------------------------------------------------------------------------------------------
   -.490E+01 0.173E-01 -.643E+01   0.142E-13 -.568E-13 -.284E-12   0.492E+01 -.164E-01 0.691E+01   -.611E-02 -.280E-02 -.468E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.194249      0.771128      0.412092
      1.77928      4.19792      4.41277        -0.011105      0.038283     -0.010304
      5.58553      3.18632      2.30007        -0.006105      0.048789     -0.010551
      5.59290     10.85131      0.43811        -0.190281     -0.771877      0.404452
      5.50227     11.13496      4.40323        -0.008947      0.003341      0.010143
      1.86961     12.15016      2.29909         0.010984     -0.005762     -0.024497
      0.94817      0.63679      0.43811         0.004224     -0.519665      0.498874
      0.67584      0.63932      4.23610        -0.007776      0.024409      0.041937
      6.37593      7.14667      2.26741         0.005948      0.011669     -0.010511
      4.66562     14.69641      0.43811         0.007893      0.540374      0.487267
      4.39143     14.70041      4.24082        -0.005707     -0.017506      0.018808
      2.65854      8.19023      2.26506        -0.010711     -0.026846      0.004583
      1.06958      7.21918      0.43811         0.275976     -0.400503     -0.215368
      0.90742      6.74169      4.12960        -0.007153     -0.014561      0.004130
      6.19642      0.43709      2.29614         0.010910     -0.049804      0.003078
      4.78703      8.11402      0.43811         0.280747      0.404177     -0.218767
      4.63322      8.59568      4.12408        -0.028556      0.001667      0.008972
      2.48570     14.90885      2.29697        -0.026397      0.002934      0.003847
      2.71433     10.43072      0.43811         0.502633      0.559475      0.209646
      3.07916     12.37242      4.96575         0.005206      0.007069      0.043028
      4.71800     12.61419      2.24161         0.000842      0.010906      0.018568
      6.43178      4.90248      0.43811         0.492056     -0.552367      0.216822
      6.79259      2.96291      4.97551         0.019901     -0.017045      0.017467
      1.00019      2.72412      2.24641        -0.006672     -0.023138     -0.000037
      3.63908      5.28303      2.53590         0.014380     -0.010242      0.010980
      3.75909      2.19525      0.43811        -0.578718     -0.566044     -0.943291
      3.06008      1.73860      5.13572         0.007501      0.019721     -0.033687
      7.37059     10.05606      2.53492        -0.028374     -0.014876      0.011084
      0.04164     13.13795      0.43811        -0.572337      0.585017     -0.938604
     -0.66419     13.60474      5.12964         0.043885     -0.038722     -0.020163
 -----------------------------------------------------------------------------------
    total drift:                                0.009507     -0.001852      0.012646


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.25141356 eV

  energy  without entropy=     -190.77693566  energy(sigma->0) =     -191.09325426
 
 d Force = 0.5358888E-02[ 0.370E-02, 0.702E-02]  d Energy = 0.5356599E-02 0.229E-05
 d Force =-0.2288203E+01[-0.229E+01,-0.229E+01]  d Ewald  =-0.2288184E+01-0.193E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0260: real time      0.0260


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.27398      0.01208     -0.00988
      0.01208    -11.52339     -0.09968
     -0.00988     -0.09968     -0.79275
  FORCES: max atom, RMS     0.061902    0.028801
  FORCE total and by dimension    0.157747    0.049804
  Stress total and by dimension   14.209010   11.523388
 Conjugate gradient step on ions:
 trial-energy change:   -0.005357  1 .order   -0.005359   -0.007018   -0.003700
  (g-gl).g = 0.330E-02      g.g   = 0.318E-02  gl.gl    = 0.504E-02
 g(Force)  = 0.318E-02   g(Stress)= 0.000E+00 ortho     =-0.742E-05
 gamma     =   0.65387
 trial     =   2.21149
 opt step  =   4.67688  (harmonic =   4.67688) maximal distance =0.04084332
 next E    =  -191.253478   (d E  =  -0.00742)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0056: real time      0.0067
    FEWALD:  cpu time      0.0004: real time      0.0006
    ORTHCH:  cpu time      0.1962: real time      0.1962
     LOOP+:  cpu time     68.6623: real time     69.2231


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8727: real time      1.8729
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9425: real time      1.9427

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.2750459E-01  (-0.4152907E+00)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5012823 magnetization 

 Broyden mixing:
  rms(total) = 0.11771E+00    rms(broyden)= 0.11770E+00
  rms(prec ) = 0.12250E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.79884723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36431252
  PAW double counting   =     19668.95571739   -19337.27405632
  entropy T*S    EENTRO =        -0.47814551
  eigenvalues    EBANDS =     -2266.42462369
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.22391185 eV

  energy without entropy =     -190.74576634  energy(sigma->0) =     -191.06453001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7856: real time      2.8523
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8560: real time      2.9227

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.1485253E+00  (-0.9505003E-01)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.5078843 magnetization 

 Broyden mixing:
  rms(total) = 0.68193E+00    rms(broyden)= 0.68183E+00
  rms(prec ) = 0.92412E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0707
  0.0707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.49973682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36363809
  PAW double counting   =     19672.53262395   -19340.85530372
  entropy T*S    EENTRO =        -0.41309140
  eigenvalues    EBANDS =     -2266.93229827
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.37243718 eV

  energy without entropy =     -190.95934578  energy(sigma->0) =     -191.23474005


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      3.1369: real time      3.1486
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.2085: real time      3.2201

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.8512632E-01  (-0.8304791E-01)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.3477742 magnetization 

 Broyden mixing:
  rms(total) = 0.47142E+00    rms(broyden)= 0.47120E+00
  rms(prec ) = 0.65229E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1088
  0.1818  0.0359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.73262060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36441812
  PAW double counting   =     19672.44521868   -19340.77119537
  entropy T*S    EENTRO =        -0.48682375
  eigenvalues    EBANDS =     -2266.53803893
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.28731087 eV

  energy without entropy =     -190.80048711  energy(sigma->0) =     -191.12503628


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      3.0295: real time      3.0302
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0447
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1004: real time      3.1011

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.5251904E-01  (-0.9013098E-01)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.4788783 magnetization 

 Broyden mixing:
  rms(total) = 0.84051E+00    rms(broyden)= 0.84029E+00
  rms(prec ) = 0.11457E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2156
  0.5813  0.0350  0.0306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12080.17755671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36640950
  PAW double counting   =     19672.50750446   -19340.85455024
  entropy T*S    EENTRO =        -0.40723023
  eigenvalues    EBANDS =     -2266.20613766
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.33982990 eV

  energy without entropy =     -190.93259967  energy(sigma->0) =     -191.20408649


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9398: real time      2.9400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0454: real time      0.0454
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0115: real time      3.0117

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.1915902E+00  (-0.1673240E+00)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.3448203 magnetization 

 Broyden mixing:
  rms(total) = 0.15282E+01    rms(broyden)= 0.15280E+01
  rms(prec ) = 0.21547E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2102
  0.7496  0.0369  0.0369  0.0172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12080.76725153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37386001
  PAW double counting   =     19672.48247291   -19340.88296821
  entropy T*S    EENTRO =        -0.35719652
  eigenvalues    EBANDS =     -2265.81206776
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.53142012 eV

  energy without entropy =     -191.17422360  energy(sigma->0) =     -191.41235461


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8480: real time      2.8489
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9184: real time      2.9193

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.2257396E+00  (-0.1315362E+00)
 number of electron     251.9999995 magnetization 
 augmentation part      -28.5238979 magnetization 

 Broyden mixing:
  rms(total) = 0.41198E+00    rms(broyden)= 0.41160E+00
  rms(prec ) = 0.54094E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1832
  0.7755  0.0550  0.0345  0.0345  0.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12080.72801827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37936962
  PAW double counting   =     19672.46972701   -19340.91520231
  entropy T*S    EENTRO =        -0.43188732
  eigenvalues    EBANDS =     -2265.51140025
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.30568053 eV

  energy without entropy =     -190.87379321  energy(sigma->0) =     -191.16171809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0576: real time      3.0578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.1289: real time      3.1291

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.4031543E-01  (-0.3519634E-01)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5790207 magnetization 

 Broyden mixing:
  rms(total) = 0.17565E+00    rms(broyden)= 0.17546E+00
  rms(prec ) = 0.23770E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1810
  0.7531  0.2009  0.0395  0.0395  0.0366  0.0165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12080.56557430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37760716
  PAW double counting   =     19672.35870119   -19340.80257364
  entropy T*S    EENTRO =        -0.45211038
  eigenvalues    EBANDS =     -2265.61314611
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.26536510 eV

  energy without entropy =     -190.81325472  energy(sigma->0) =     -191.11466164


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9372: real time      2.9379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0083: real time      3.0090

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.1778485E-01  (-0.2201101E-01)
 number of electron     251.9999998 magnetization 
 augmentation part      -28.5435731 magnetization 

 Broyden mixing:
  rms(total) = 0.44254E+00    rms(broyden)= 0.44247E+00
  rms(prec ) = 0.59177E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1823
  0.6648  0.4470  0.0165  0.0418  0.0418  0.0322  0.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12080.29875070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37236465
  PAW double counting   =     19671.59434312   -19339.99905514
  entropy T*S    EENTRO =        -0.45153381
  eigenvalues    EBANDS =     -2265.93224906
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.28314996 eV

  energy without entropy =     -190.83161615  energy(sigma->0) =     -191.13263869


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9331: real time      2.9332
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0039: real time      3.0040

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.1999055E-01  (-0.1680732E-01)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5370676 magnetization 

 Broyden mixing:
  rms(total) = 0.19577E+00    rms(broyden)= 0.19565E+00
  rms(prec ) = 0.26737E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1677
  0.5788  0.5498  0.0485  0.0485  0.0164  0.0350  0.0350  0.0292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.80503490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36726579
  PAW double counting   =     19670.72016459   -19339.09733806
  entropy T*S    EENTRO =        -0.45300779
  eigenvalues    EBANDS =     -2266.42694001
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.26315940 eV

  energy without entropy =     -190.81015161  energy(sigma->0) =     -191.11215681


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9042: real time      2.9068
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9756: real time      2.9782

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.5234836E-02  (-0.6133303E-02)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5013754 magnetization 

 Broyden mixing:
  rms(total) = 0.15099E+00    rms(broyden)= 0.15093E+00
  rms(prec ) = 0.20278E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1654
  0.5575  0.5575  0.1736  0.0521  0.0164  0.0368  0.0368  0.0321  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.83537178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36560649
  PAW double counting   =     19670.51663758   -19338.88450270
  entropy T*S    EENTRO =        -0.47823565
  eigenvalues    EBANDS =     -2266.37378948
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25792457 eV

  energy without entropy =     -190.77968891  energy(sigma->0) =     -191.09851268


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0210
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7619: real time      2.7620
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.8324: real time      2.8325

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.5435721E-03  (-0.4935273E-02)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5163972 magnetization 

 Broyden mixing:
  rms(total) = 0.12053E+00    rms(broyden)= 0.12049E+00
  rms(prec ) = 0.15559E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2233
  0.7642  0.7642  0.4460  0.0642  0.0164  0.0458  0.0371  0.0371  0.0334  0.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.75748404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36469005
  PAW double counting   =     19670.31682372   -19338.68136623
  entropy T*S    EENTRO =        -0.46805845
  eigenvalues    EBANDS =     -2266.46371703
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25738099 eV

  energy without entropy =     -190.78932254  energy(sigma->0) =     -191.10136151


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8307: real time      2.8313
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9023: real time      2.9028

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.3189678E-02  (-0.2428752E-02)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.4993463 magnetization 

 Broyden mixing:
  rms(total) = 0.64419E-01    rms(broyden)= 0.64377E-01
  rms(prec ) = 0.84417E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2140
  0.7840  0.7840  0.4405  0.0799  0.0700  0.0471  0.0164  0.0368  0.0368  0.0332
  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.68679275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36151654
  PAW double counting   =     19669.59883446   -19337.95133832
  entropy T*S    EENTRO =        -0.47772757
  eigenvalues    EBANDS =     -2266.53041465
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25419132 eV

  energy without entropy =     -190.77646374  energy(sigma->0) =     -191.09494879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0205
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9309: real time      2.9311
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0016: real time      3.0019

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.3173831E-03  (-0.1210989E-02)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5040354 magnetization 

 Broyden mixing:
  rms(total) = 0.49554E-01    rms(broyden)= 0.49526E-01
  rms(prec ) = 0.65010E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2920
  1.1205  1.1205  0.4785  0.4785  0.0654  0.0164  0.0459  0.0459  0.0369  0.0369
  0.0332  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.70971093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.36128444
  PAW double counting   =     19669.50319107   -19337.85424659
  entropy T*S    EENTRO =        -0.47531645
  eigenvalues    EBANDS =     -2266.51080645
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25387393 eV

  energy without entropy =     -190.77855748  energy(sigma->0) =     -191.09543511


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8349: real time      2.8356
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9044: real time      2.9051

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.5301020E-03  (-0.1184784E-02)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5046053 magnetization 

 Broyden mixing:
  rms(total) = 0.70469E-01    rms(broyden)= 0.70451E-01
  rms(prec ) = 0.91645E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2909
  1.2169  1.2169  0.4888  0.4888  0.0651  0.0651  0.0164  0.0458  0.0458  0.0369
  0.0369  0.0331  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.64784704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35920566
  PAW double counting   =     19668.72048660   -19337.06057577
  entropy T*S    EENTRO =        -0.47324410
  eigenvalues    EBANDS =     -2266.58416036
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25440403 eV

  energy without entropy =     -190.78115993  energy(sigma->0) =     -191.09665600


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0223
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6689: real time      2.6690
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7394: real time      2.7408

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.9762906E-03  (-0.9594542E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.4995779 magnetization 

 Broyden mixing:
  rms(total) = 0.31671E-01    rms(broyden)= 0.31640E-01
  rms(prec ) = 0.39264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3095
  1.3270  1.3270  0.4966  0.4966  0.3232  0.0654  0.0164  0.0591  0.0249  0.0369
  0.0369  0.0331  0.0451  0.0451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.65106288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35868311
  PAW double counting   =     19668.48911102   -19336.82532870
  entropy T*S    EENTRO =        -0.47548777
  eigenvalues    EBANDS =     -2266.58107351
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25342774 eV

  energy without entropy =     -190.77793997  energy(sigma->0) =     -191.09493182


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7602: real time      2.7606
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8321: real time      2.8325

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.4755394E-03  (-0.7305973E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5030884 magnetization 

 Broyden mixing:
  rms(total) = 0.50955E-01    rms(broyden)= 0.50942E-01
  rms(prec ) = 0.65786E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3506
  1.5831  1.5831  0.6185  0.6185  0.4309  0.0164  0.0665  0.0629  0.0576  0.0249
  0.0331  0.0368  0.0368  0.0451  0.0451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.67031335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35850090
  PAW double counting   =     19668.19290714   -19336.52769748
  entropy T*S    EENTRO =        -0.47473806
  eigenvalues    EBANDS =     -2266.56429342
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25390328 eV

  energy without entropy =     -190.77916522  energy(sigma->0) =     -191.09565726


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time      2.5131: real time      2.5417
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.5835: real time      2.6121

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.5638629E-03  (-0.4683054E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5038576 magnetization 

 Broyden mixing:
  rms(total) = 0.30041E-01    rms(broyden)= 0.30027E-01
  rms(prec ) = 0.37971E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3574
  1.6722  1.6722  0.6350  0.6350  0.3967  0.2800  0.0164  0.0688  0.0650  0.0249
  0.0331  0.0368  0.0368  0.0557  0.0450  0.0450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.70865623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35823634
  PAW double counting   =     19667.42867836   -19335.75942356
  entropy T*S    EENTRO =        -0.47590977
  eigenvalues    EBANDS =     -2266.52799554
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25333942 eV

  energy without entropy =     -190.77742965  energy(sigma->0) =     -191.09470283


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6065: real time      2.6070
       DOS:  cpu time      0.0011: real time      0.0010
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6767: real time      2.6773

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.3584575E-03  (-0.4245485E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5059944 magnetization 

 Broyden mixing:
  rms(total) = 0.48286E-01    rms(broyden)= 0.48278E-01
  rms(prec ) = 0.62644E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4111
  2.0031  2.0031  0.7590  0.7590  0.4926  0.4926  0.0164  0.0683  0.0650  0.0249
  0.0331  0.0368  0.0368  0.0451  0.0451  0.0537  0.0537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.72297340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35805617
  PAW double counting   =     19667.13461606   -19335.46359417
  entropy T*S    EENTRO =        -0.47484385
  eigenvalues    EBANDS =     -2266.51668967
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25369788 eV

  energy without entropy =     -190.77885403  energy(sigma->0) =     -191.09541660


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4075: real time      2.4362
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0448: real time      0.0450
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.4795: real time      2.5084

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.4308680E-03  (-0.2840189E-03)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5012788 magnetization 

 Broyden mixing:
  rms(total) = 0.26128E-01    rms(broyden)= 0.26119E-01
  rms(prec ) = 0.34849E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4766
  3.0092  1.6728  0.9051  0.9051  0.5704  0.5704  0.4671  0.0164  0.0682  0.0649
  0.0249  0.0331  0.0368  0.0368  0.0451  0.0451  0.0544  0.0536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.69861502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35735532
  PAW double counting   =     19665.87748888   -19334.19853515
  entropy T*S    EENTRO =        -0.47757460
  eigenvalues    EBANDS =     -2266.54511741
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25326701 eV

  energy without entropy =     -190.77569240  energy(sigma->0) =     -191.09407547


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.3013: real time      2.3372
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.3717: real time      2.4078

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) : 0.5243871E-04  (-0.9632283E-04)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5054439 magnetization 

 Broyden mixing:
  rms(total) = 0.12332E-01    rms(broyden)= 0.12324E-01
  rms(prec ) = 0.16425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5134
  3.5274  1.6039  0.9822  0.9822  0.6086  0.6086  0.4809  0.4809  0.0164  0.0682
  0.0649  0.0249  0.0331  0.0368  0.0368  0.0451  0.0451  0.0540  0.0540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.70562964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35768290
  PAW double counting   =     19664.90994782   -19333.22900665
  entropy T*S    EENTRO =        -0.47657053
  eigenvalues    EBANDS =     -2266.54136945
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25321457 eV

  energy without entropy =     -190.77664405  energy(sigma->0) =     -191.09435773


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6553: real time      1.6556
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7271: real time      1.7274

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.2967929E-05  (-0.3774539E-04)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5054181 magnetization 

 Broyden mixing:
  rms(total) = 0.96560E-02    rms(broyden)= 0.96515E-02
  rms(prec ) = 0.12774E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5532
  4.1745  1.3830  1.1106  1.1106  0.6902  0.6902  0.5001  0.5001  0.4247  0.0164
  0.0682  0.0649  0.0249  0.0331  0.0368  0.0368  0.0451  0.0451  0.0540  0.0540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.70880750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35777155
  PAW double counting   =     19664.29150632   -19332.60861403
  entropy T*S    EENTRO =        -0.47630138
  eigenvalues    EBANDS =     -2266.54049755
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25321160 eV

  energy without entropy =     -190.77691022  energy(sigma->0) =     -191.09444448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6594: real time      1.6596
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7298: real time      1.7300

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1114381E-04  (-0.1544882E-04)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5071249 magnetization 

 Broyden mixing:
  rms(total) = 0.52354E-02    rms(broyden)= 0.52303E-02
  rms(prec ) = 0.66984E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6069
  4.5798  1.4041  1.4041  1.1931  0.8376  0.8376  0.5896  0.5896  0.4743  0.3562
  0.0164  0.0682  0.0649  0.0249  0.0331  0.0368  0.0368  0.0451  0.0451  0.0540
  0.0540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.72971968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35804912
  PAW double counting   =     19663.79467135   -19332.11134152
  entropy T*S    EENTRO =        -0.47589717
  eigenvalues    EBANDS =     -2266.52069354
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25320046 eV

  energy without entropy =     -190.77730329  energy(sigma->0) =     -191.09456807


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.6386: real time      1.6417
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6644: real time      1.6675

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2585646E-05  (-0.9855163E-05)
 number of electron     251.9999996 magnetization 
 augmentation part      -28.5071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4718.74116023
  -Hartree energ DENC   =    -12079.74850687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.35846701
  PAW double counting   =     19663.42811465   -19331.74628272
  entropy T*S    EENTRO =        -0.47548233
  eigenvalues    EBANDS =     -2266.50123859
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25319787 eV

  energy without entropy =     -190.77771554  energy(sigma->0) =     -191.09470376


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8606       2 -81.8547       3 -81.8186       4 -81.8612       5 -81.8536
       6 -81.8193       7 -81.7579       8 -81.7610       9 -81.8409      10 -81.7590
      11 -81.7611      12 -81.8421      13 -88.5438      14 -88.5732      15 -89.6628
      16 -88.5423      17 -88.5742      18 -89.6629      19 -88.4990      20 -88.6420
      21 -89.5532      22 -88.5116      23 -88.6291      24 -89.5524      25 -89.1526
      26 -88.9408      27 -88.7650      28 -89.1486      29 -88.9391      30 -88.7764
 
 
 
 E-fermi :   2.6004     XC(G=0):  -6.7743     alpha+bet : -7.7536

 Fermi energy:         2.6003806819

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6175      2.00000
      2     -32.6121      2.00000
      3     -32.6013      2.00000
      4     -32.5738      2.00000
      5     -32.4972      2.00000
      6     -32.4967      2.00000
      7     -32.3375      2.00000
      8     -32.3128      2.00000
      9     -32.3094      2.00000
     10     -32.3006      2.00000
     11     -32.2352      2.00000
     12     -32.1937      2.00000
     13     -16.0823      2.00000
     14     -16.0006      2.00000
     15     -15.9723      2.00000
     16     -15.9193      2.00000
     17     -15.7668      2.00000
     18     -15.7269      2.00000
     19     -15.7223      2.00000
     20     -15.7011      2.00000
     21     -15.6558      2.00000
     22     -15.6509      2.00000
     23     -15.6189      2.00000
     24     -15.5714      2.00000
     25     -15.5466      2.00000
     26     -15.5200      2.00000
     27     -15.4983      2.00000
     28     -15.4416      2.00000
     29     -15.4170      2.00000
     30     -15.4146      2.00000
     31     -15.3963      2.00000
     32     -15.3886      2.00000
     33     -15.3084      2.00000
     34     -15.3066      2.00000
     35     -15.2912      2.00000
     36     -15.2701      2.00000
     37     -15.2422      2.00000
     38     -15.2288      2.00000
     39     -15.2169      2.00000
     40     -15.2069      2.00000
     41     -15.1783      2.00000
     42     -15.1626      2.00000
     43     -15.1571      2.00000
     44     -15.0925      2.00000
     45     -15.0410      2.00000
     46     -14.9919      2.00000
     47     -14.9912      2.00000
     48     -14.8422      2.00000
     49     -10.5811      2.00000
     50     -10.3880      2.00000
     51     -10.2795      2.00000
     52     -10.2160      2.00000
     53      -9.9928      2.00000
     54      -9.8741      2.00000
     55      -9.7018      2.00000
     56      -9.6773      2.00000
     57      -9.6557      2.00000
     58      -9.5388      2.00000
     59      -9.5086      2.00000
     60      -9.2918      2.00000
     61      -9.2819      2.00000
     62      -9.2617      2.00000
     63      -9.1161      2.00000
     64      -9.0976      2.00000
     65      -8.9029      2.00000
     66      -8.8496      2.00000
     67      -2.4704      2.00000
     68      -2.4561      2.00000
     69      -2.2703      2.00000
     70      -2.1831      2.00000
     71      -2.0869      2.00000
     72      -1.9285      2.00000
     73      -1.7957      2.00000
     74      -1.7299      2.00000
     75      -1.6997      2.00000
     76      -1.6448      2.00000
     77      -1.4811      2.00000
     78      -1.4517      2.00000
     79      -1.3238      2.00000
     80      -1.1644      2.00000
     81      -1.1552      2.00000
     82      -1.1131      2.00000
     83      -1.0973      2.00000
     84      -1.0024      2.00000
     85      -0.9521      2.00000
     86      -0.9387      2.00000
     87      -0.8207      2.00000
     88      -0.7366      2.00000
     89      -0.7294      2.00000
     90      -0.6976      2.00000
     91      -0.6318      2.00000
     92      -0.5889      2.00000
     93      -0.5245      2.00000
     94      -0.4527      2.00000
     95      -0.4241      2.00000
     96      -0.3969      2.00000
     97      -0.3410      2.00000
     98      -0.2194      2.00000
     99      -0.1994      2.00000
    100      -0.1546      2.00000
    101      -0.1057      2.00000
    102      -0.0849      2.00000
    103       0.0655      2.00000
    104       0.1060      2.00000
    105       0.1291      2.00000
    106       0.1472      2.00000
    107       0.1774      2.00000
    108       0.1849      2.00000
    109       0.2329      2.00000
    110       0.2485      2.00000
    111       0.3378      2.00000
    112       0.3728      2.00000
    113       0.4449      2.00000
    114       0.4820      2.00000
    115       0.5580      2.00000
    116       0.6408      2.00000
    117       0.7912      2.00000
    118       0.8201      2.00000
    119       1.1880      2.00000
    120       1.2563      2.00000
    121       2.2843      2.04797
    122       2.5475      1.43069
    123       2.5511      1.40340
    124       2.5959      1.03751
    125       2.6068      0.94610
    126       2.6405      0.66780
    127       2.6561      0.54838
    128       2.6580      0.53444
    129       2.6608      0.51388
    130       2.6645      0.48691
    131       2.6913      0.31144
    132       2.6979      0.27340
    133       2.6990      0.26749
    134       2.7038      0.24115
    135       2.7057      0.23145
    136       2.7111      0.20366
    137       2.7179      0.17109
    138       2.7205      0.15945
    139       2.7284      0.12578
    140       2.7294      0.12143
    141       2.7402      0.08099
    142       2.7417      0.07563
    143       2.7468      0.05871
    144       2.7517      0.04380
    145       2.7556      0.03274
    146       2.7628      0.01389
    147       2.7654      0.00757
    148       2.7681      0.00145
    149       2.7750     -0.01289
    150       2.7782     -0.01896
    151       2.7840     -0.02879
    152       2.7852     -0.03068

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6157      2.00000
      2     -32.6123      2.00000
      3     -32.5983      2.00000
      4     -32.5785      2.00000
      5     -32.4971      2.00000
      6     -32.4968      2.00000
      7     -32.3329      2.00000
      8     -32.3145      2.00000
      9     -32.3094      2.00000
     10     -32.3041      2.00000
     11     -32.2292      2.00000
     12     -32.1999      2.00000
     13     -16.0689      2.00000
     14     -16.0127      2.00000
     15     -15.9598      2.00000
     16     -15.9306      2.00000
     17     -15.7506      2.00000
     18     -15.7112      2.00000
     19     -15.7030      2.00000
     20     -15.6971      2.00000
     21     -15.6552      2.00000
     22     -15.6044      2.00000
     23     -15.5832      2.00000
     24     -15.5791      2.00000
     25     -15.5451      2.00000
     26     -15.5255      2.00000
     27     -15.5039      2.00000
     28     -15.4405      2.00000
     29     -15.4205      2.00000
     30     -15.4163      2.00000
     31     -15.3908      2.00000
     32     -15.3745      2.00000
     33     -15.3300      2.00000
     34     -15.3073      2.00000
     35     -15.2808      2.00000
     36     -15.2686      2.00000
     37     -15.2416      2.00000
     38     -15.2394      2.00000
     39     -15.2234      2.00000
     40     -15.2227      2.00000
     41     -15.1955      2.00000
     42     -15.1710      2.00000
     43     -15.1342      2.00000
     44     -15.1043      2.00000
     45     -15.0661      2.00000
     46     -15.0270      2.00000
     47     -14.9915      2.00000
     48     -14.9006      2.00000
     49     -10.5103      2.00000
     50     -10.3819      2.00000
     51     -10.2587      2.00000
     52     -10.2168      2.00000
     53      -9.9697      2.00000
     54      -9.8855      2.00000
     55      -9.6865      2.00000
     56      -9.6621      2.00000
     57      -9.6592      2.00000
     58      -9.5201      2.00000
     59      -9.4622      2.00000
     60      -9.3246      2.00000
     61      -9.2819      2.00000
     62      -9.2755      2.00000
     63      -9.1473      2.00000
     64      -9.1302      2.00000
     65      -8.9222      2.00000
     66      -8.8852      2.00000
     67      -2.5313      2.00000
     68      -2.4711      2.00000
     69      -2.1957      2.00000
     70      -2.1622      2.00000
     71      -2.0809      2.00000
     72      -1.8965      2.00000
     73      -1.8528      2.00000
     74      -1.7811      2.00000
     75      -1.6895      2.00000
     76      -1.6463      2.00000
     77      -1.4922      2.00000
     78      -1.4530      2.00000
     79      -1.3009      2.00000
     80      -1.2657      2.00000
     81      -1.1768      2.00000
     82      -1.1443      2.00000
     83      -1.1248      2.00000
     84      -1.0660      2.00000
     85      -0.9423      2.00000
     86      -0.8740      2.00000
     87      -0.7787      2.00000
     88      -0.7638      2.00000
     89      -0.7124      2.00000
     90      -0.7090      2.00000
     91      -0.6530      2.00000
     92      -0.6280      2.00000
     93      -0.5331      2.00000
     94      -0.4956      2.00000
     95      -0.3818      2.00000
     96      -0.3750      2.00000
     97      -0.2957      2.00000
     98      -0.2308      2.00000
     99      -0.1942      2.00000
    100      -0.1518      2.00000
    101      -0.0747      2.00000
    102      -0.0701      2.00000
    103      -0.0049      2.00000
    104       0.0182      2.00000
    105       0.0841      2.00000
    106       0.1235      2.00000
    107       0.1367      2.00000
    108       0.1920      2.00000
    109       0.2292      2.00000
    110       0.2978      2.00000
    111       0.3302      2.00000
    112       0.4235      2.00000
    113       0.5002      2.00000
    114       0.5612      2.00000
    115       0.6813      2.00000
    116       0.7017      2.00000
    117       0.7784      2.00000
    118       0.8703      2.00000
    119       1.1390      2.00000
    120       1.2154      2.00000
    121       2.3854      2.06250
    122       2.5289      1.56410
    123       2.5457      1.44396
    124       2.6146      0.87965
    125       2.6151      0.87610
    126       2.6375      0.69161
    127       2.6503      0.59190
    128       2.6548      0.55795
    129       2.6578      0.53546
    130       2.6744      0.41855
    131       2.6884      0.32891
    132       2.6933      0.29992
    133       2.7025      0.24828
    134       2.7035      0.24287
    135       2.7099      0.20992
    136       2.7103      0.20773
    137       2.7178      0.17171
    138       2.7240      0.14403
    139       2.7243      0.14296
    140       2.7282      0.12638
    141       2.7389      0.08544
    142       2.7400      0.08147
    143       2.7456      0.06281
    144       2.7498      0.04956
    145       2.7517      0.04378
    146       2.7538      0.03765
    147       2.7639      0.01127
    148       2.7666      0.00488
    149       2.7709     -0.00452
    150       2.7716     -0.00604
    151       2.7760     -0.01477
    152       2.7882     -0.03514

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6135      2.00000
      2     -32.6130      2.00000
      3     -32.5898      2.00000
      4     -32.5883      2.00000
      5     -32.4969      2.00000
      6     -32.4968      2.00000
      7     -32.3223      2.00000
      8     -32.3221      2.00000
      9     -32.3083      2.00000
     10     -32.3082      2.00000
     11     -32.2147      2.00000
     12     -32.2144      2.00000
     13     -16.0408      2.00000
     14     -16.0402      2.00000
     15     -15.9441      2.00000
     16     -15.9425      2.00000
     17     -15.7226      2.00000
     18     -15.7223      2.00000
     19     -15.6805      2.00000
     20     -15.6786      2.00000
     21     -15.6136      2.00000
     22     -15.6125      2.00000
     23     -15.5857      2.00000
     24     -15.5823      2.00000
     25     -15.5213      2.00000
     26     -15.5185      2.00000
     27     -15.4488      2.00000
     28     -15.4485      2.00000
     29     -15.4229      2.00000
     30     -15.4224      2.00000
     31     -15.3863      2.00000
     32     -15.3853      2.00000
     33     -15.3270      2.00000
     34     -15.3245      2.00000
     35     -15.2767      2.00000
     36     -15.2750      2.00000
     37     -15.2465      2.00000
     38     -15.2462      2.00000
     39     -15.2291      2.00000
     40     -15.2284      2.00000
     41     -15.1896      2.00000
     42     -15.1883      2.00000
     43     -15.1239      2.00000
     44     -15.1234      2.00000
     45     -15.0877      2.00000
     46     -15.0864      2.00000
     47     -14.9710      2.00000
     48     -14.9703      2.00000
     49     -10.4064      2.00000
     50     -10.4054      2.00000
     51     -10.2297      2.00000
     52     -10.2281      2.00000
     53      -9.9179      2.00000
     54      -9.9135      2.00000
     55      -9.6875      2.00000
     56      -9.6867      2.00000
     57      -9.5613      2.00000
     58      -9.5538      2.00000
     59      -9.3969      2.00000
     60      -9.3960      2.00000
     61      -9.2328      2.00000
     62      -9.2313      2.00000
     63      -9.2250      2.00000
     64      -9.2202      2.00000
     65      -8.9291      2.00000
     66      -8.9236      2.00000
     67      -2.5319      2.00000
     68      -2.5307      2.00000
     69      -2.1164      2.00000
     70      -2.1151      2.00000
     71      -2.0212      2.00000
     72      -2.0193      2.00000
     73      -1.8683      2.00000
     74      -1.8647      2.00000
     75      -1.6088      2.00000
     76      -1.6060      2.00000
     77      -1.5187      2.00000
     78      -1.5157      2.00000
     79      -1.3284      2.00000
     80      -1.3252      2.00000
     81      -1.1856      2.00000
     82      -1.1787      2.00000
     83      -1.0843      2.00000
     84      -1.0800      2.00000
     85      -0.9323      2.00000
     86      -0.9291      2.00000
     87      -0.8472      2.00000
     88      -0.8431      2.00000
     89      -0.6852      2.00000
     90      -0.6832      2.00000
     91      -0.6092      2.00000
     92      -0.6068      2.00000
     93      -0.4950      2.00000
     94      -0.4932      2.00000
     95      -0.3709      2.00000
     96      -0.3646      2.00000
     97      -0.2856      2.00000
     98      -0.2788      2.00000
     99      -0.1611      2.00000
    100      -0.1566      2.00000
    101      -0.0775      2.00000
    102      -0.0724      2.00000
    103      -0.0091      2.00000
    104      -0.0054      2.00000
    105       0.0651      2.00000
    106       0.0737      2.00000
    107       0.1711      2.00000
    108       0.1725      2.00000
    109       0.2464      2.00000
    110       0.2478      2.00000
    111       0.4136      2.00000
    112       0.4168      2.00000
    113       0.5757      2.00000
    114       0.5801      2.00000
    115       0.7442      2.00000
    116       0.7458      2.00000
    117       0.8532      2.00000
    118       0.8582      2.00000
    119       1.1400      2.00000
    120       1.1484      2.00000
    121       2.4905      1.79212
    122       2.4916      1.78670
    123       2.5862      1.12005
    124       2.5864      1.11807
    125       2.6315      0.73992
    126       2.6319      0.73724
    127       2.6494      0.59866
    128       2.6501      0.59369
    129       2.6682      0.46074
    130       2.6684      0.45988
    131       2.6805      0.37861
    132       2.6807      0.37699
    133       2.6983      0.27126
    134       2.6986      0.26950
    135       2.7041      0.23970
    136       2.7043      0.23849
    137       2.7237      0.14522
    138       2.7240      0.14426
    139       2.7316      0.11262
    140       2.7322      0.11041
    141       2.7398      0.08236
    142       2.7400      0.08147
    143       2.7436      0.06930
    144       2.7441      0.06749
    145       2.7546      0.03535
    146       2.7549      0.03466
    147       2.7603      0.02024
    148       2.7604      0.01978
    149       2.7654      0.00761
    150       2.7657      0.00701
    151       2.7781     -0.01871
    152       2.7786     -0.01963

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6174      2.00000
      2     -32.6121      2.00000
      3     -32.6013      2.00000
      4     -32.5739      2.00000
      5     -32.4970      2.00000
      6     -32.4969      2.00000
      7     -32.3374      2.00000
      8     -32.3129      2.00000
      9     -32.3092      2.00000
     10     -32.3007      2.00000
     11     -32.2352      2.00000
     12     -32.1937      2.00000
     13     -16.0825      2.00000
     14     -16.0002      2.00000
     15     -15.9716      2.00000
     16     -15.9185      2.00000
     17     -15.7433      2.00000
     18     -15.7399      2.00000
     19     -15.7181      2.00000
     20     -15.7036      2.00000
     21     -15.6899      2.00000
     22     -15.6381      2.00000
     23     -15.6310      2.00000
     24     -15.5843      2.00000
     25     -15.5078      2.00000
     26     -15.5061      2.00000
     27     -15.4827      2.00000
     28     -15.4521      2.00000
     29     -15.4383      2.00000
     30     -15.4150      2.00000
     31     -15.4112      2.00000
     32     -15.3949      2.00000
     33     -15.3326      2.00000
     34     -15.2866      2.00000
     35     -15.2784      2.00000
     36     -15.2678      2.00000
     37     -15.2353      2.00000
     38     -15.2326      2.00000
     39     -15.2163      2.00000
     40     -15.2080      2.00000
     41     -15.1777      2.00000
     42     -15.1625      2.00000
     43     -15.1354      2.00000
     44     -15.0988      2.00000
     45     -15.0214      2.00000
     46     -15.0126      2.00000
     47     -15.0020      2.00000
     48     -14.8423      2.00000
     49     -10.5513      2.00000
     50     -10.4182      2.00000
     51     -10.2883      2.00000
     52     -10.2135      2.00000
     53     -10.0027      2.00000
     54      -9.8632      2.00000
     55      -9.7439      2.00000
     56      -9.6779      2.00000
     57      -9.6025      2.00000
     58      -9.5616      2.00000
     59      -9.4566      2.00000
     60      -9.3230      2.00000
     61      -9.2845      2.00000
     62      -9.2556      2.00000
     63      -9.1348      2.00000
     64      -9.0838      2.00000
     65      -8.8963      2.00000
     66      -8.8575      2.00000
     67      -2.4716      2.00000
     68      -2.4581      2.00000
     69      -2.2597      2.00000
     70      -2.1827      2.00000
     71      -2.0634      2.00000
     72      -1.9424      2.00000
     73      -1.8035      2.00000
     74      -1.8018      2.00000
     75      -1.6436      2.00000
     76      -1.5432      2.00000
     77      -1.4814      2.00000
     78      -1.3979      2.00000
     79      -1.3618      2.00000
     80      -1.3277      2.00000
     81      -1.1413      2.00000
     82      -1.0973      2.00000
     83      -1.0835      2.00000
     84      -1.0680      2.00000
     85      -1.0148      2.00000
     86      -0.9561      2.00000
     87      -0.7956      2.00000
     88      -0.7701      2.00000
     89      -0.7108      2.00000
     90      -0.6305      2.00000
     91      -0.6201      2.00000
     92      -0.6142      2.00000
     93      -0.5128      2.00000
     94      -0.4965      2.00000
     95      -0.3464      2.00000
     96      -0.3377      2.00000
     97      -0.2936      2.00000
     98      -0.2423      2.00000
     99      -0.1904      2.00000
    100      -0.1436      2.00000
    101      -0.0967      2.00000
    102       0.0114      2.00000
    103       0.0139      2.00000
    104       0.0595      2.00000
    105       0.1161      2.00000
    106       0.1216      2.00000
    107       0.2045      2.00000
    108       0.2235      2.00000
    109       0.2261      2.00000
    110       0.2659      2.00000
    111       0.2799      2.00000
    112       0.2910      2.00000
    113       0.4398      2.00000
    114       0.5104      2.00000
    115       0.5613      2.00000
    116       0.6703      2.00000
    117       0.7961      2.00000
    118       0.8089      2.00000
    119       1.2041      2.00000
    120       1.2235      2.00000
    121       2.2843      2.04793
    122       2.5461      1.44080
    123       2.5477      1.42948
    124       2.5969      1.02921
    125       2.6092      0.92513
    126       2.6470      0.61694
    127       2.6549      0.55735
    128       2.6562      0.54773
    129       2.6632      0.49608
    130       2.6817      0.37086
    131       2.6840      0.35623
    132       2.6936      0.29843
    133       2.6985      0.27009
    134       2.6997      0.26353
    135       2.7103      0.20755
    136       2.7141      0.18931
    137       2.7180      0.17087
    138       2.7195      0.16400
    139       2.7269      0.13186
    140       2.7364      0.09453
    141       2.7366      0.09376
    142       2.7399      0.08184
    143       2.7456      0.06273
    144       2.7504      0.04761
    145       2.7547      0.03518
    146       2.7622      0.01532
    147       2.7659      0.00649
    148       2.7701     -0.00286
    149       2.7757     -0.01426
    150       2.7796     -0.02145
    151       2.7809     -0.02369
    152       2.7886     -0.03582

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6156      2.00000
      2     -32.6123      2.00000
      3     -32.5983      2.00000
      4     -32.5784      2.00000
      5     -32.4970      2.00000
      6     -32.4968      2.00000
      7     -32.3329      2.00000
      8     -32.3145      2.00000
      9     -32.3092      2.00000
     10     -32.3041      2.00000
     11     -32.2292      2.00000
     12     -32.1998      2.00000
     13     -16.0689      2.00000
     14     -16.0126      2.00000
     15     -15.9587      2.00000
     16     -15.9303      2.00000
     17     -15.7344      2.00000
     18     -15.7303      2.00000
     19     -15.7055      2.00000
     20     -15.6819      2.00000
     21     -15.6469      2.00000
     22     -15.6321      2.00000
     23     -15.6035      2.00000
     24     -15.5749      2.00000
     25     -15.5508      2.00000
     26     -15.5035      2.00000
     27     -15.4896      2.00000
     28     -15.4327      2.00000
     29     -15.4266      2.00000
     30     -15.4116      2.00000
     31     -15.4113      2.00000
     32     -15.3783      2.00000
     33     -15.3224      2.00000
     34     -15.3200      2.00000
     35     -15.2749      2.00000
     36     -15.2628      2.00000
     37     -15.2425      2.00000
     38     -15.2368      2.00000
     39     -15.2220      2.00000
     40     -15.2134      2.00000
     41     -15.1949      2.00000
     42     -15.1766      2.00000
     43     -15.1188      2.00000
     44     -15.1092      2.00000
     45     -15.0595      2.00000
     46     -15.0426      2.00000
     47     -14.9956      2.00000
     48     -14.9004      2.00000
     49     -10.4908      2.00000
     50     -10.3985      2.00000
     51     -10.2636      2.00000
     52     -10.2153      2.00000
     53      -9.9769      2.00000
     54      -9.8905      2.00000
     55      -9.7063      2.00000
     56      -9.6763      2.00000
     57      -9.6031      2.00000
     58      -9.5458      2.00000
     59      -9.4006      2.00000
     60      -9.3596      2.00000
     61      -9.3006      2.00000
     62      -9.2664      2.00000
     63      -9.1617      2.00000
     64      -9.1128      2.00000
     65      -8.9193      2.00000
     66      -8.8920      2.00000
     67      -2.5251      2.00000
     68      -2.4793      2.00000
     69      -2.1823      2.00000
     70      -2.1653      2.00000
     71      -2.0689      2.00000
     72      -1.9038      2.00000
     73      -1.8562      2.00000
     74      -1.8354      2.00000
     75      -1.6915      2.00000
     76      -1.5617      2.00000
     77      -1.4981      2.00000
     78      -1.3942      2.00000
     79      -1.3180      2.00000
     80      -1.3101      2.00000
     81      -1.2190      2.00000
     82      -1.1880      2.00000
     83      -1.0429      2.00000
     84      -1.0148      2.00000
     85      -1.0041      2.00000
     86      -0.9610      2.00000
     87      -0.8241      2.00000
     88      -0.7602      2.00000
     89      -0.7208      2.00000
     90      -0.6795      2.00000
     91      -0.6260      2.00000
     92      -0.6147      2.00000
     93      -0.5141      2.00000
     94      -0.5004      2.00000
     95      -0.3493      2.00000
     96      -0.3161      2.00000
     97      -0.2919      2.00000
     98      -0.2572      2.00000
     99      -0.1827      2.00000
    100      -0.1681      2.00000
    101      -0.1513      2.00000
    102      -0.0633      2.00000
    103       0.0260      2.00000
    104       0.0669      2.00000
    105       0.0753      2.00000
    106       0.1231      2.00000
    107       0.1727      2.00000
    108       0.2179      2.00000
    109       0.2648      2.00000
    110       0.2873      2.00000
    111       0.3172      2.00000
    112       0.3602      2.00000
    113       0.4894      2.00000
    114       0.4986      2.00000
    115       0.6878      2.00000
    116       0.7059      2.00000
    117       0.7836      2.00000
    118       0.8674      2.00000
    119       1.1682      2.00000
    120       1.2102      2.00000
    121       2.3861      2.06209
    122       2.5314      1.54683
    123       2.5437      1.45905
    124       2.6088      0.92888
    125       2.6167      0.86207
    126       2.6372      0.69386
    127       2.6517      0.58077
    128       2.6595      0.52340
    129       2.6603      0.51731
    130       2.6839      0.35675
    131       2.6857      0.34573
    132       2.6932      0.30066
    133       2.6981      0.27231
    134       2.7073      0.22275
    135       2.7077      0.22090
    136       2.7111      0.20393
    137       2.7169      0.17576
    138       2.7249      0.14030
    139       2.7262      0.13484
    140       2.7336      0.10503
    141       2.7350      0.09975
    142       2.7416      0.07618
    143       2.7454      0.06320
    144       2.7480      0.05513
    145       2.7519      0.04335
    146       2.7565      0.03020
    147       2.7615      0.01716
    148       2.7626      0.01445
    149       2.7696     -0.00177
    150       2.7746     -0.01210
    151       2.7788     -0.02001
    152       2.7843     -0.02933

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6135      2.00000
      2     -32.6130      2.00000
      3     -32.5897      2.00000
      4     -32.5883      2.00000
      5     -32.4969      2.00000
      6     -32.4968      2.00000
      7     -32.3223      2.00000
      8     -32.3221      2.00000
      9     -32.3083      2.00000
     10     -32.3082      2.00000
     11     -32.2147      2.00000
     12     -32.2144      2.00000
     13     -16.0407      2.00000
     14     -16.0402      2.00000
     15     -15.9437      2.00000
     16     -15.9421      2.00000
     17     -15.7206      2.00000
     18     -15.7201      2.00000
     19     -15.6770      2.00000
     20     -15.6751      2.00000
     21     -15.6191      2.00000
     22     -15.6185      2.00000
     23     -15.5840      2.00000
     24     -15.5810      2.00000
     25     -15.5363      2.00000
     26     -15.5340      2.00000
     27     -15.4395      2.00000
     28     -15.4387      2.00000
     29     -15.4237      2.00000
     30     -15.4234      2.00000
     31     -15.3889      2.00000
     32     -15.3876      2.00000
     33     -15.3108      2.00000
     34     -15.3084      2.00000
     35     -15.2782      2.00000
     36     -15.2760      2.00000
     37     -15.2480      2.00000
     38     -15.2473      2.00000
     39     -15.2306      2.00000
     40     -15.2296      2.00000
     41     -15.1947      2.00000
     42     -15.1935      2.00000
     43     -15.1192      2.00000
     44     -15.1188      2.00000
     45     -15.0906      2.00000
     46     -15.0894      2.00000
     47     -14.9727      2.00000
     48     -14.9720      2.00000
     49     -10.4050      2.00000
     50     -10.4040      2.00000
     51     -10.2301      2.00000
     52     -10.2286      2.00000
     53      -9.9219      2.00000
     54      -9.9177      2.00000
     55      -9.6874      2.00000
     56      -9.6866      2.00000
     57      -9.5561      2.00000
     58      -9.5491      2.00000
     59      -9.3877      2.00000
     60      -9.3872      2.00000
     61      -9.2800      2.00000
     62      -9.2750      2.00000
     63      -9.1866      2.00000
     64      -9.1832      2.00000
     65      -8.9322      2.00000
     66      -8.9267      2.00000
     67      -2.5322      2.00000
     68      -2.5310      2.00000
     69      -2.1352      2.00000
     70      -2.1342      2.00000
     71      -2.0056      2.00000
     72      -2.0033      2.00000
     73      -1.8594      2.00000
     74      -1.8563      2.00000
     75      -1.6383      2.00000
     76      -1.6365      2.00000
     77      -1.4574      2.00000
     78      -1.4537      2.00000
     79      -1.3509      2.00000
     80      -1.3501      2.00000
     81      -1.2110      2.00000
     82      -1.2067      2.00000
     83      -0.9908      2.00000
     84      -0.9879      2.00000
     85      -0.9578      2.00000
     86      -0.9563      2.00000
     87      -0.8939      2.00000
     88      -0.8929      2.00000
     89      -0.7701      2.00000
     90      -0.7657      2.00000
     91      -0.5621      2.00000
     92      -0.5575      2.00000
     93      -0.4471      2.00000
     94      -0.4450      2.00000
     95      -0.4113      2.00000
     96      -0.4042      2.00000
     97      -0.2277      2.00000
     98      -0.2235      2.00000
     99      -0.1862      2.00000
    100      -0.1822      2.00000
    101      -0.0894      2.00000
    102      -0.0822      2.00000
    103       0.0044      2.00000
    104       0.0091      2.00000
    105       0.0651      2.00000
    106       0.0706      2.00000
    107       0.1250      2.00000
    108       0.1260      2.00000
    109       0.3182      2.00000
    110       0.3224      2.00000
    111       0.4290      2.00000
    112       0.4299      2.00000
    113       0.5036      2.00000
    114       0.5096      2.00000
    115       0.7468      2.00000
    116       0.7483      2.00000
    117       0.8630      2.00000
    118       0.8677      2.00000
    119       1.1477      2.00000
    120       1.1560      2.00000
    121       2.4935      1.77668
    122       2.4946      1.77113
    123       2.5825      1.15079
    124       2.5828      1.14808
    125       2.6350      0.71160
    126       2.6352      0.70994
    127       2.6478      0.61081
    128       2.6484      0.60595
    129       2.6662      0.47482
    130       2.6668      0.47067
    131       2.6807      0.37744
    132       2.6811      0.37449
    133       2.7009      0.25680
    134       2.7010      0.25667
    135       2.7052      0.23415
    136       2.7054      0.23268
    137       2.7264      0.13384
    138       2.7267      0.13274
    139       2.7326      0.10872
    140       2.7331      0.10703
    141       2.7382      0.08814
    142       2.7389      0.08533
    143       2.7485      0.05349
    144       2.7486      0.05313
    145       2.7511      0.04570
    146       2.7513      0.04488
    147       2.7595      0.02206
    148       2.7598      0.02132
    149       2.7681      0.00136
    150       2.7684      0.00077
    151       2.7794     -0.02101
    152       2.7796     -0.02141


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.370 -18.245   0.063  -0.121   0.049  -0.039   0.073  -0.030
-18.245   9.380  -0.030   0.058  -0.023   0.024  -0.045   0.018
  0.063  -0.030  13.395  -0.000   0.002  -6.387   0.001  -0.001
 -0.121   0.058  -0.000  13.387  -0.000   0.001  -6.369  -0.002
  0.049  -0.023   0.002  -0.000  13.384  -0.001  -0.002  -6.372
 -0.039   0.024  -6.387   0.001  -0.001  14.262   0.000   0.003
  0.073  -0.045   0.001  -6.369  -0.002   0.000  14.245   0.001
 -0.030   0.018  -0.001  -0.002  -6.372   0.003   0.001  14.245
  0.003   0.000   0.018  -0.001   0.019  -0.008   0.000  -0.010
  0.000   0.000  -0.037   0.020  -0.001   0.016  -0.010   0.000
 -0.000   0.000  -0.011  -0.047  -0.010   0.006   0.020   0.004
 -0.000   0.000  -0.001   0.015  -0.038   0.000  -0.007   0.017
 -0.004   0.001  -0.021  -0.001   0.014   0.011   0.000  -0.006
 -0.005  -0.000  -0.034   0.002  -0.036   0.017  -0.001   0.020
 -0.001  -0.001   0.070  -0.039   0.002  -0.035   0.021  -0.001
  0.002  -0.001   0.022   0.089   0.019  -0.012  -0.043  -0.009
 -0.000  -0.000   0.002  -0.028   0.072  -0.001   0.015  -0.036
  0.009  -0.002   0.040   0.001  -0.027  -0.022  -0.000   0.014
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.004   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.004  -0.009  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.004   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.004  -0.008  -0.001  -0.002   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.986  -0.035   0.004  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.000   0.001
 -0.035   0.578   0.016  -0.136   0.043  -0.003   0.024  -0.008  -0.017  -0.062  -0.079   0.028  -0.048  -0.003  -0.013  -0.012
  0.004   0.016   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.020  -0.079   0.012  -0.033   0.015  -0.001  -0.006   0.003
 -0.008  -0.136  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.032   0.016  -0.081   0.002   0.001  -0.004  -0.001  -0.006
  0.004   0.043  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.009  -0.032  -0.033  -0.074   0.035  -0.001  -0.003  -0.002
 -0.000  -0.003  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.021  -0.005   0.013  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.000   0.012  -0.009   0.019   0.001  -0.001   0.002  -0.002   0.003
  0.002  -0.008   0.005  -0.002  -0.006  -0.001   0.000   0.006  -0.004   0.012   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.017   0.020  -0.032   0.009  -0.007   0.012  -0.004   0.360  -0.050   0.104   0.017   0.009   0.052  -0.009   0.018
  0.005  -0.062  -0.079   0.016  -0.032   0.021  -0.009   0.012  -0.050   0.352  -0.053   0.105   0.054  -0.009   0.052  -0.007
  0.013  -0.079   0.012  -0.081  -0.033  -0.005   0.019   0.011   0.104  -0.053   0.330   0.013   0.036   0.019  -0.008   0.045
 -0.004   0.028  -0.033   0.002  -0.074   0.013   0.001   0.018   0.017   0.105   0.013   0.300   0.062   0.001   0.018   0.003
  0.001  -0.048   0.015   0.001   0.035  -0.004  -0.001  -0.009   0.009   0.054   0.036   0.062   0.481   0.002   0.011   0.005
  0.002  -0.003  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.000  -0.013  -0.006  -0.001  -0.003   0.003  -0.002   0.002  -0.009   0.052  -0.008   0.018   0.011  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.007   0.045   0.003   0.005   0.003  -0.001   0.007
 -0.000   0.004  -0.004  -0.001  -0.005   0.002   0.000   0.003   0.001   0.017   0.003   0.044   0.011  -0.000   0.003   0.000
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.011   0.005   0.011   0.067   0.000   0.002   0.001
 -0.012   0.063  -0.028   0.027  -0.075   0.017  -0.013   0.011  -0.114   0.053  -0.149  -0.116  -0.259  -0.017   0.005  -0.022
  0.031  -0.416  -0.006  -0.016  -0.006   0.022  -0.032   0.001  -0.320   0.157  -0.139   0.044   0.073  -0.051   0.029  -0.021
 -0.005   0.229  -0.157  -0.033   0.074   0.022   0.019  -0.038   0.047  -0.355   0.073  -0.218  -0.252   0.009  -0.061   0.012
  0.000   0.116   0.029  -0.159  -0.022  -0.012   0.020  -0.000   0.170  -0.047  -0.096  -0.052  -0.052   0.026  -0.010  -0.015
  0.021  -0.185   0.078   0.054  -0.135  -0.039  -0.006   0.016  -0.038  -0.229   0.040  -0.337  -0.256  -0.003  -0.037   0.006
  0.003   0.063   0.063  -0.002   0.076  -0.031   0.007  -0.026   0.070  -0.272   0.000  -0.190  -0.238   0.011  -0.046   0.001
 -0.017  -0.025   0.127   0.037  -0.002  -0.028  -0.021   0.001  -0.192   0.204  -0.137   0.052   0.463  -0.033   0.035  -0.019
  0.013  -0.045   0.046  -0.031   0.087  -0.025   0.015  -0.015   0.169  -0.038   0.154   0.131   0.277   0.022  -0.004   0.024
 -0.035   0.451   0.010   0.007   0.000  -0.024   0.036   0.001   0.348  -0.190   0.161  -0.053  -0.073   0.057  -0.033   0.023
  0.007  -0.248   0.186   0.044  -0.089  -0.031  -0.023   0.043  -0.016   0.429  -0.117   0.254   0.258  -0.007   0.072  -0.016
 -0.000  -0.102  -0.031   0.176   0.027   0.013  -0.024  -0.001  -0.202   0.060   0.135   0.050   0.046  -0.030   0.012   0.020
 -0.024   0.211  -0.091  -0.058   0.153   0.044   0.006  -0.021   0.060   0.251  -0.081   0.387   0.291   0.005   0.041  -0.009
 -0.003  -0.066  -0.072   0.007  -0.090   0.034  -0.009   0.030  -0.060   0.328  -0.018   0.227   0.243  -0.010   0.053  -0.002
  0.018   0.024  -0.144  -0.043  -0.002   0.033   0.023   0.000   0.244  -0.224   0.132  -0.040  -0.560   0.039  -0.039   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0437: real time      0.0437
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7738: real time      0.7760
    STRESS:  cpu time      1.0814: real time      1.0894
    FORCOR:  cpu time      0.0209: real time      0.0209
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5133.26957  4707.13370-14559.18962     0.59752     0.28571   192.24281
  Hartree  9984.53865  9463.46897 -7368.22210     0.17944     0.79954    78.76004
  E(xc)   -1031.44538 -1030.95917 -1035.43354     0.00163    -0.00310     0.66895
  Local  -20072.80245-19122.43287 16991.74932    -0.75863    -1.12492  -269.85729
  n-local  2083.86821  2082.92741  2097.21400    -0.01641     0.04274    -3.58677
  augment  -544.14249  -543.39024  -539.39822     0.00146     0.00071     0.09935
  Kinetic  3924.59193  3917.96711  3898.65749     0.03624    -0.14134     1.49264
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.41131   -11.57445    -0.91202     0.04124    -0.14067    -0.18029
  in kB     -10.74168   -14.78117    -1.16470     0.05267    -0.17964    -0.23024
  external pressure =       -8.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.604E+02 -.129E+03 0.624E+03   0.580E+02 0.126E+03 -.618E+03   0.218E+01 0.341E+01 -.552E+01   -.686E-02 -.770E-01 0.914E-02
   -.864E+02 -.239E+03 -.606E+03   0.834E+02 0.237E+03 0.601E+03   0.293E+01 0.214E+01 0.537E+01   -.109E-01 -.538E-01 -.361E-01
   0.844E+02 -.163E+03 -.191E+02   -.824E+02 0.163E+03 0.154E+02   -.204E+01 -.573E+00 0.381E+01   0.178E-01 -.147E-01 -.246E-01
   -.600E+02 0.129E+03 0.624E+03   0.576E+02 -.126E+03 -.618E+03   0.218E+01 -.342E+01 -.552E+01   0.529E-02 0.124E-01 -.633E-01
   -.873E+02 0.239E+03 -.606E+03   0.843E+02 -.237E+03 0.601E+03   0.295E+01 -.212E+01 0.542E+01   0.224E-02 0.106E-01 0.142E-01
   0.843E+02 0.163E+03 -.194E+02   -.823E+02 -.164E+03 0.157E+02   -.202E+01 0.511E+00 0.370E+01   -.597E-02 0.752E-01 -.421E-01
   0.176E+02 -.250E+02 0.692E+03   -.168E+02 0.241E+02 -.686E+03   -.808E+00 0.283E+00 -.609E+01   -.921E-02 0.870E-01 0.627E-02
   -.142E+01 0.502E+02 -.563E+03   0.823E+00 -.481E+02 0.558E+03   0.615E+00 -.216E+01 0.503E+01   -.398E-02 0.849E-01 -.379E-01
   0.215E+02 0.128E+02 -.850E+02   -.214E+02 -.122E+02 0.818E+02   -.952E-01 -.500E+00 0.326E+01   0.648E-02 -.116E+00 -.231E-01
   0.179E+02 0.260E+02 0.692E+03   -.171E+02 -.253E+02 -.685E+03   -.800E+00 -.264E+00 -.606E+01   0.509E-02 0.993E-01 -.139E-01
   -.591E+00 -.507E+02 -.563E+03   0.412E-03 0.484E+02 0.558E+03   0.588E+00 0.222E+01 0.497E+01   -.621E-02 0.123E+00 -.147E-01
   0.204E+02 -.144E+02 -.856E+02   -.203E+02 0.139E+02 0.825E+02   -.572E-01 0.548E+00 0.324E+01   -.847E-02 -.921E-01 -.269E-01
   0.119E+02 -.511E+02 0.358E+03   -.109E+02 0.520E+02 -.357E+03   -.745E+00 -.117E+01 -.105E+01   -.670E-02 -.609E-01 -.170E-01
   0.149E+02 -.849E+02 -.342E+03   -.155E+02 0.842E+02 0.341E+03   0.532E+00 0.762E+00 0.201E+00   -.623E-02 -.546E-01 0.252E-02
   0.810E+01 -.557E+01 0.284E+02   -.835E+01 0.540E+01 -.281E+02   0.197E+00 0.826E-01 -.300E+00   0.242E-01 0.639E-01 -.166E-01
   0.122E+02 0.506E+02 0.358E+03   -.112E+02 -.514E+02 -.357E+03   -.755E+00 0.117E+01 -.104E+01   0.971E-02 -.401E-01 -.202E-01
   0.150E+02 0.850E+02 -.341E+03   -.155E+02 -.842E+02 0.341E+03   0.503E+00 -.805E+00 0.175E+00   -.933E-03 -.641E-01 0.113E-01
   0.751E+01 0.535E+01 0.277E+02   -.771E+01 -.530E+01 -.274E+02   0.211E+00 -.119E+00 -.329E+00   -.234E-01 0.647E-01 -.218E-01
   0.521E+02 0.520E+02 0.347E+03   -.530E+02 -.517E+02 -.347E+03   0.142E+01 0.267E+00 0.202E+00   -.355E-02 0.336E-02 -.307E-01
   0.108E+03 0.122E+03 -.376E+03   -.108E+03 -.122E+03 0.376E+03   -.545E+00 -.629E-01 -.157E+00   -.278E-01 0.411E-01 0.225E-01
   -.184E+02 0.640E+02 0.400E+02   0.188E+02 -.646E+02 -.403E+02   -.464E+00 0.569E+00 0.395E+00   -.797E-02 0.512E-01 -.375E-01
   0.519E+02 -.526E+02 0.348E+03   -.528E+02 0.524E+02 -.347E+03   0.143E+01 -.197E+00 0.117E+00   0.958E-02 -.484E-01 0.163E-01
   0.108E+03 -.122E+03 -.375E+03   -.108E+03 0.122E+03 0.375E+03   -.519E+00 0.390E-01 -.239E+00   0.420E-02 -.277E-02 -.254E-01
   -.186E+02 -.644E+02 0.395E+02   0.191E+02 0.649E+02 -.399E+02   -.452E+00 -.532E+00 0.413E+00   -.109E-01 0.177E-02 -.283E-01
   -.529E+02 -.742E+02 -.709E+02   0.527E+02 0.735E+02 0.711E+02   0.217E+00 0.831E+00 -.155E+00   0.267E-02 -.641E-01 -.179E-01
   -.224E+02 -.571E+02 0.317E+03   0.232E+02 0.579E+02 -.317E+03   -.144E+01 -.138E+01 -.146E+01   -.991E-02 0.262E-01 0.146E-01
   -.789E+02 -.813E+02 -.349E+03   0.784E+02 0.812E+02 0.349E+03   0.470E+00 0.105E+00 0.747E-02   -.269E-02 0.248E-01 -.177E-01
   -.521E+02 0.747E+02 -.699E+02   0.519E+02 -.738E+02 0.701E+02   0.151E+00 -.860E+00 -.117E+00   0.154E-01 -.238E-01 -.272E-01
   -.226E+02 0.573E+02 0.317E+03   0.235E+02 -.582E+02 -.317E+03   -.144E+01 0.140E+01 -.145E+01   0.744E-02 0.544E-01 -.177E-01
   -.797E+02 0.819E+02 -.349E+03   0.791E+02 -.818E+02 0.349E+03   0.556E+00 -.168E+00 0.398E-01   0.248E-01 0.654E-01 0.800E-02
 -----------------------------------------------------------------------------------------------
   -.491E+01 -.188E+00 -.639E+01   -.142E-13 0.995E-13 -.568E-13   0.494E+01 0.620E-02 0.685E+01   -.170E-01 0.177E+00 -.456E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.196702      0.758419      0.411855
      1.78366      4.19946      4.40990        -0.024359      0.044668      0.003992
      5.58529      3.18907      2.29780        -0.004640     -0.013073      0.025715
      5.59290     10.85131      0.43811        -0.197513     -0.761423      0.405708
      5.50621     11.13737      4.40412        -0.001985     -0.054771      0.021546
      1.86899     12.15338      2.30367         0.011974     -0.025831     -0.036478
      0.94817      0.63679      0.43811         0.023547     -0.535638      0.519526
      0.68270      0.64057      4.23852         0.010835      0.044486      0.026600
      6.37523      7.14976      2.26480         0.018819      0.004312      0.038803
      4.66562     14.69641      0.43811         0.022400      0.534041      0.523937
      4.40255     14.69957      4.24076        -0.009459     -0.004386      0.000414
      2.65690      8.18167      2.26700         0.024452      0.022667      0.035581
      1.06958      7.21918      0.43811         0.270970     -0.405526     -0.226515
      0.90862      6.74389      4.13432        -0.016948     -0.016085     -0.022141
      6.20501      0.43266      2.29748        -0.025587     -0.028529     -0.010372
      4.78703      8.11402      0.43811         0.270829      0.403226     -0.225577
      4.63076      8.59700      4.13267        -0.025857      0.001613     -0.030979
      2.48865     14.91130      2.30230        -0.020355     -0.001612     -0.023832
      2.71433     10.43072      0.43811         0.500558      0.567039      0.236879
      3.08955     12.37593      4.96935        -0.009324      0.014511      0.063715
      4.71570     12.60957      2.24608         0.009762      0.041416     -0.032906
      6.43178      4.90248      0.43811         0.492683     -0.537685      0.203372
      6.80024      2.96350      4.97969         0.023362     -0.025908      0.014654
      0.99630      2.72459      2.24582         0.013607     -0.012128     -0.007717
      3.64293      5.27999      2.54029         0.005804      0.018441     -0.014033
      3.75909      2.19525      0.43811        -0.576348     -0.566365     -0.940518
      3.08036      1.75006      5.11620        -0.013462      0.002793     -0.026445
      7.37174     10.05832      2.53462        -0.035812     -0.027838      0.008279
      0.04164     13.13795      0.43811        -0.571374      0.583498     -0.935034
     -0.64266     13.59369      5.11123         0.030122     -0.024332     -0.008028
 -----------------------------------------------------------------------------------
    total drift:                                0.011088     -0.004957      0.008555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.25319787 eV

  energy  without entropy=     -190.77771554  energy(sigma->0) =     -191.09470376
 
 d Force = 0.1951345E-02[-0.222E-03, 0.412E-02]  d Energy = 0.1784317E-02 0.167E-03
 d Force =-0.2555609E+01[-0.256E+01,-0.255E+01]  d Ewald  =-0.2555569E+01-0.395E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0247: real time      0.0247


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.41131      0.04124     -0.18029
      0.04124    -11.57445     -0.14067
     -0.18029     -0.14067     -0.91202
  FORCES: max atom, RMS     0.066008    0.034490
  FORCE total and by dimension    0.188912    0.063715
  Stress total and by dimension   14.340769   11.574447


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0071
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1950: real time      0.1951
     LOOP+:  cpu time     63.7638: real time     63.9618


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0209
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      1.8815: real time      1.9275
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9536: real time      1.9996

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1874021E-01  (-0.2898674E+00)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.4947353 magnetization 

 Broyden mixing:
  rms(total) = 0.93450E-01    rms(broyden)= 0.93435E-01
  rms(prec ) = 0.98044E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12074.75322427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32794221
  PAW double counting   =     19663.34322737   -19331.66361624
  entropy T*S    EENTRO =        -0.48142346
  eigenvalues    EBANDS =     -2266.21319845
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.23446025 eV

  energy without entropy =     -190.75303679  energy(sigma->0) =     -191.07398576


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0208
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.7704: real time      2.7762
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8401: real time      2.8464

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1361835E+00  (-0.7666127E-01)
 number of electron     252.0000006 magnetization 
 augmentation part      -28.5210994 magnetization 

 Broyden mixing:
  rms(total) = 0.77625E+00    rms(broyden)= 0.77614E+00
  rms(prec ) = 0.10809E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0493
  0.0493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12074.53747912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32997849
  PAW double counting   =     19664.79574631   -19333.13047368
  entropy T*S    EENTRO =        -0.38562219
  eigenvalues    EBANDS =     -2266.64862617
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.37064377 eV

  energy without entropy =     -190.98502158  energy(sigma->0) =     -191.24210304


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0803: real time      3.0804
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1514: real time      3.1515

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.9574240E-01  (-0.7383181E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.3824449 magnetization 

 Broyden mixing:
  rms(total) = 0.42107E+00    rms(broyden)= 0.42084E+00
  rms(prec ) = 0.59631E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0738
  0.1198  0.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12075.04350072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33160361
  PAW double counting   =     19664.74108768   -19333.07853619
  entropy T*S    EENTRO =        -0.48701614
  eigenvalues    EBANDS =     -2265.94437220
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.27490137 eV

  energy without entropy =     -190.78788523  energy(sigma->0) =     -191.11256266


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.1012: real time      3.1018
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0449: real time      0.0449
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.1722: real time      3.1728

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.2077239E-01  (-0.5250491E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.4579938 magnetization 

 Broyden mixing:
  rms(total) = 0.53250E+00    rms(broyden)= 0.53237E+00
  rms(prec ) = 0.73826E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1657
  0.4389  0.0362  0.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12075.17882391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33150657
  PAW double counting   =     19664.73869910   -19333.08726318
  entropy T*S    EENTRO =        -0.45373698
  eigenvalues    EBANDS =     -2265.85188795
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.29567375 eV

  energy without entropy =     -190.84193678  energy(sigma->0) =     -191.14442809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9671: real time      2.9673
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0367: real time      3.0369

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1093395E+00  (-0.9914469E-01)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.5147610 magnetization 

 Broyden mixing:
  rms(total) = 0.10242E+01    rms(broyden)= 0.10241E+01
  rms(prec ) = 0.14156E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2066
  0.7415  0.0387  0.0266  0.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12075.40790703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33593422
  PAW double counting   =     19664.70536012   -19333.08472117
  entropy T*S    EENTRO =        -0.36622682
  eigenvalues    EBANDS =     -2265.79328516
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.40501325 eV

  energy without entropy =     -191.03878643  energy(sigma->0) =     -191.28293764


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8793: real time      2.8797
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0433: real time      0.0433
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9489: real time      2.9494

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1020642E+00  (-0.8631001E-01)
 number of electron     252.0000003 magnetization 
 augmentation part      -28.5325250 magnetization 

 Broyden mixing:
  rms(total) = 0.48805E+00    rms(broyden)= 0.48782E+00
  rms(prec ) = 0.65630E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1823
  0.7895  0.0429  0.0299  0.0299  0.0190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12075.63466519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34215025
  PAW double counting   =     19664.59981717   -19333.02382174
  entropy T*S    EENTRO =        -0.43747314
  eigenvalues    EBANDS =     -2265.35478903
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.30294909 eV

  energy without entropy =     -190.86547595  energy(sigma->0) =     -191.15712471


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9085: real time      2.9086
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9782: real time      2.9783

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.4372238E-01  (-0.2571535E-01)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5525228 magnetization 

 Broyden mixing:
  rms(total) = 0.12772E+00    rms(broyden)= 0.12751E+00
  rms(prec ) = 0.16816E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1687
  0.7825  0.1051  0.0456  0.0339  0.0263  0.0189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12075.61551019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34181156
  PAW double counting   =     19664.51264370   -19332.93956626
  entropy T*S    EENTRO =        -0.46586539
  eigenvalues    EBANDS =     -2265.29857272
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25922671 eV

  energy without entropy =     -190.79336132  energy(sigma->0) =     -191.10393824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.9782: real time      2.9787
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0483: real time      3.0487

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1662932E-02  (-0.1030180E-01)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.5675245 magnetization 

 Broyden mixing:
  rms(total) = 0.14531E+00    rms(broyden)= 0.14526E+00
  rms(prec ) = 0.19150E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1740
  0.7242  0.3201  0.0483  0.0483  0.0316  0.0268  0.0189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12075.47257957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33994055
  PAW double counting   =     19664.24425629   -19332.65896388
  entropy T*S    EENTRO =        -0.45850012
  eigenvalues    EBANDS =     -2265.46087550
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.26088964 eV

  energy without entropy =     -190.80238952  energy(sigma->0) =     -191.10805627


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9065: real time      2.9087
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0450: real time      0.0450
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9775: real time      2.9797

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.7007971E-03  (-0.6960782E-02)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.5030748 magnetization 

 Broyden mixing:
  rms(total) = 0.15871E+00    rms(broyden)= 0.15866E+00
  rms(prec ) = 0.20786E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1711
  0.5674  0.5674  0.0679  0.0189  0.0269  0.0309  0.0447  0.0447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12075.18602057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33490570
  PAW double counting   =     19663.54425524   -19331.92881678
  entropy T*S    EENTRO =        -0.47964357
  eigenvalues    EBANDS =     -2265.75210305
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.26159044 eV

  energy without entropy =     -190.78194687  energy(sigma->0) =     -191.10170925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9584: real time      2.9591
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0284: real time      3.0290

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.4784628E-02  (-0.4375663E-02)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.4979117 magnetization 

 Broyden mixing:
  rms(total) = 0.88982E-01    rms(broyden)= 0.88929E-01
  rms(prec ) = 0.11910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1602
  0.5669  0.5669  0.0743  0.0743  0.0189  0.0269  0.0310  0.0415  0.0415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12074.97784630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33240989
  PAW double counting   =     19663.13592344   -19331.50354000
  entropy T*S    EENTRO =        -0.48002638
  eigenvalues    EBANDS =     -2265.96955904
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25680581 eV

  energy without entropy =     -190.77677943  energy(sigma->0) =     -191.09679702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8952: real time      2.8955
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0008: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.9654: real time      2.9658

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1084243E-03  (-0.1922987E-02)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.4958566 magnetization 

 Broyden mixing:
  rms(total) = 0.80484E-01    rms(broyden)= 0.80454E-01
  rms(prec ) = 0.10765E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2080
  0.6640  0.6640  0.4861  0.0718  0.0445  0.0445  0.0189  0.0312  0.0268  0.0286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12074.93114050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33201940
  PAW double counting   =     19663.07339493   -19331.44066567
  entropy T*S    EENTRO =        -0.47847986
  eigenvalues    EBANDS =     -2266.01787514
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25691423 eV

  energy without entropy =     -190.77843438  energy(sigma->0) =     -191.09742095


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0196: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.0014: real time      3.0018
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0723: real time      3.0730

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1460910E-02  (-0.2031971E-02)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.5054750 magnetization 

 Broyden mixing:
  rms(total) = 0.11539E+00    rms(broyden)= 0.11537E+00
  rms(prec ) = 0.15113E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2239
  0.8277  0.8277  0.4901  0.0715  0.0483  0.0483  0.0437  0.0189  0.0314  0.0268
  0.0283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12074.98260256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33099828
  PAW double counting   =     19662.80010325   -19331.16467826
  entropy T*S    EENTRO =        -0.47409373
  eigenvalues    EBANDS =     -2265.97393471
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25837514 eV

  energy without entropy =     -190.78428141  energy(sigma->0) =     -191.10034390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0206
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8085: real time      2.8086
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8798: real time      2.8804

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.2422715E-02  (-0.1401378E-02)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.4952990 magnetization 

 Broyden mixing:
  rms(total) = 0.46615E-01    rms(broyden)= 0.46576E-01
  rms(prec ) = 0.61435E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2154
  0.8550  0.8550  0.4839  0.0750  0.0750  0.0189  0.0466  0.0466  0.0421  0.0314
  0.0268  0.0281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12074.93782651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33046874
  PAW double counting   =     19662.62602173   -19330.98971586
  entropy T*S    EENTRO =        -0.47908950
  eigenvalues    EBANDS =     -2266.01164362
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25595243 eV

  energy without entropy =     -190.77686293  energy(sigma->0) =     -191.09625593


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0206
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.6995: real time      2.7000
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0453: real time      0.0453
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7710: real time      2.7721

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.2758523E-04  (-0.5576599E-03)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.5038045 magnetization 

 Broyden mixing:
  rms(total) = 0.45719E-01    rms(broyden)= 0.45703E-01
  rms(prec ) = 0.59145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3022
  1.2447  1.2447  0.5426  0.5426  0.0722  0.0529  0.0450  0.0450  0.0189  0.0340
  0.0317  0.0268  0.0279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12074.96825242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.33027619
  PAW double counting   =     19662.57083595   -19330.93325855
  entropy T*S    EENTRO =        -0.47781701
  eigenvalues    EBANDS =     -2265.98354158
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25592484 eV

  energy without entropy =     -190.77810783  energy(sigma->0) =     -191.09665251


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.5359: real time      2.5360
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.6062: real time      2.6065

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.6126993E-04  (-0.4241307E-03)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.4939544 magnetization 

 Broyden mixing:
  rms(total) = 0.35200E-01    rms(broyden)= 0.35184E-01
  rms(prec ) = 0.44903E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3009
  1.3294  1.3294  0.5450  0.5450  0.1086  0.0725  0.0189  0.0539  0.0450  0.0450
  0.0268  0.0279  0.0318  0.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12074.91024761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32855117
  PAW double counting   =     19661.86410426   -19330.21759475
  entropy T*S    EENTRO =        -0.47874405
  eigenvalues    EBANDS =     -2266.04776518
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25586357 eV

  energy without entropy =     -190.77711952  energy(sigma->0) =     -191.09628222


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4223: real time      2.4477
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0446: real time      0.0448
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.4929: real time      2.5185

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.1170784E-03  (-0.3557865E-03)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.4945542 magnetization 

 Broyden mixing:
  rms(total) = 0.27072E-01    rms(broyden)= 0.27060E-01
  rms(prec ) = 0.34351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3789
  1.7513  1.7513  0.6485  0.6485  0.4658  0.0725  0.0632  0.0530  0.0450  0.0450
  0.0189  0.0335  0.0318  0.0268  0.0279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12074.91903108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32824488
  PAW double counting   =     19661.71660892   -19330.06866059
  entropy T*S    EENTRO =        -0.47941273
  eigenvalues    EBANDS =     -2266.03932849
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25574650 eV

  energy without entropy =     -190.77633377  energy(sigma->0) =     -191.09594225


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0199
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      2.4017: real time      2.4381
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0449: real time      0.0451
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.4725: real time      2.5094

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.2591201E-03  (-0.4276097E-03)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.4976283 magnetization 

 Broyden mixing:
  rms(total) = 0.45735E-01    rms(broyden)= 0.45727E-01
  rms(prec ) = 0.59578E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3702
  1.8210  1.8210  0.6653  0.6653  0.4703  0.0730  0.0189  0.0651  0.0593  0.0539
  0.0450  0.0450  0.0268  0.0279  0.0335  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12074.96411005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32770980
  PAW double counting   =     19660.90422287   -19329.25288227
  entropy T*S    EENTRO =        -0.47736816
  eigenvalues    EBANDS =     -2265.99941041
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25600562 eV

  energy without entropy =     -190.77863746  energy(sigma->0) =     -191.09688290


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4763: real time      2.4899
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.5472: real time      2.5611

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.4331910E-03  (-0.3346366E-03)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.4978245 magnetization 

 Broyden mixing:
  rms(total) = 0.18653E-01    rms(broyden)= 0.18638E-01
  rms(prec ) = 0.23783E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4503
  3.1675  1.3452  0.8107  0.8107  0.5213  0.5213  0.0726  0.0686  0.0189  0.0553
  0.0530  0.0450  0.0450  0.0268  0.0279  0.0335  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12074.97723549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32759954
  PAW double counting   =     19660.71011726   -19329.05807856
  entropy T*S    EENTRO =        -0.47829287
  eigenvalues    EBANDS =     -2265.98551490
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25557243 eV

  energy without entropy =     -190.77727956  energy(sigma->0) =     -191.09614147


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2131: real time      2.2161
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2842: real time      2.2873

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) : 0.2649158E-04  (-0.1078524E-03)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.4978610 magnetization 

 Broyden mixing:
  rms(total) = 0.10699E-01    rms(broyden)= 0.10692E-01
  rms(prec ) = 0.13011E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5065
  3.8302  1.3162  0.9443  0.9443  0.5630  0.5630  0.4782  0.0726  0.0687  0.0189
  0.0553  0.0530  0.0450  0.0450  0.0268  0.0279  0.0335  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12075.00517415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32785642
  PAW double counting   =     19659.86899467   -19328.21709578
  entropy T*S    EENTRO =        -0.47836635
  eigenvalues    EBANDS =     -2265.95759333
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25554593 eV

  energy without entropy =     -190.77717958  energy(sigma->0) =     -191.09609048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0199
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8051: real time      1.8052
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.8760: real time      1.8761

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5020007E-05  (-0.4227821E-04)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.4998341 magnetization 

 Broyden mixing:
  rms(total) = 0.10825E-01    rms(broyden)= 0.10821E-01
  rms(prec ) = 0.14467E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5390
  4.1478  1.4080  0.9765  0.9765  0.6056  0.6056  0.5213  0.5213  0.0726  0.0687
  0.0189  0.0553  0.0530  0.0450  0.0450  0.0268  0.0279  0.0335  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12075.03496815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32830975
  PAW double counting   =     19659.28939181   -19327.63938141
  entropy T*S    EENTRO =        -0.47860196
  eigenvalues    EBANDS =     -2265.92613359
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25555095 eV

  energy without entropy =     -190.77694899  energy(sigma->0) =     -191.09601697


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6276: real time      1.6279
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6987: real time      1.6990

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1183555E-04  (-0.1546666E-04)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.5006780 magnetization 

 Broyden mixing:
  rms(total) = 0.76951E-02    rms(broyden)= 0.76927E-02
  rms(prec ) = 0.10152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5749
  4.3097  1.4491  1.1097  1.1097  0.7604  0.7604  0.5334  0.5334  0.4540  0.0726
  0.0687  0.0189  0.0553  0.0530  0.0450  0.0450  0.0268  0.0279  0.0335  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12075.04394894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32855860
  PAW double counting   =     19658.90264795   -19327.25364206
  entropy T*S    EENTRO =        -0.47826834
  eigenvalues    EBANDS =     -2265.91671891
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25553912 eV

  energy without entropy =     -190.77727078  energy(sigma->0) =     -191.09611634


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6676: real time      1.6718
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7391: real time      1.7433

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.9078052E-05  (-0.1186147E-04)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.5022701 magnetization 

 Broyden mixing:
  rms(total) = 0.55255E-02    rms(broyden)= 0.55228E-02
  rms(prec ) = 0.75625E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  4.4332  1.3817  1.3119  1.3119  0.8548  0.8548  0.5845  0.5845  0.5206  0.4139
  0.0726  0.0687  0.0189  0.0553  0.0530  0.0450  0.0450  0.0268  0.0279  0.0335
  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12075.05321322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32886621
  PAW double counting   =     19658.69607169   -19327.04889345
  entropy T*S    EENTRO =        -0.47808666
  eigenvalues    EBANDS =     -2265.90610721
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25553004 eV

  energy without entropy =     -190.77744338  energy(sigma->0) =     -191.09616782


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.6282: real time      1.6352
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6538: real time      1.6608

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4059566E-05  (-0.4986921E-05)
 number of electron     252.0000004 magnetization 
 augmentation part      -28.5022701 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4723.96705862
  -Hartree energ DENC   =    -12075.05994670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32908552
  PAW double counting   =     19658.57891464   -19326.93318574
  entropy T*S    EENTRO =        -0.47759298
  eigenvalues    EBANDS =     -2265.89863330
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25552598 eV

  energy without entropy =     -190.77793300  energy(sigma->0) =     -191.09632832


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8578       2 -81.8502       3 -81.8168       4 -81.8578       5 -81.8510
       6 -81.8174       7 -81.7548       8 -81.7586       9 -81.8375      10 -81.7556
      11 -81.7597      12 -81.8381      13 -88.5367      14 -88.5869      15 -89.6570
      16 -88.5356      17 -88.5844      18 -89.6562      19 -88.4953      20 -88.6301
      21 -89.5483      22 -88.5055      23 -88.6337      24 -89.5492      25 -89.1543
      26 -88.9378      27 -88.7668      28 -89.1497      29 -88.9355      30 -88.7666
 
 
 
 E-fermi :   2.6035     XC(G=0):  -6.7748     alpha+bet : -7.7536

 Fermi energy:         2.6034936371

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6143      2.00000
      2     -32.6089      2.00000
      3     -32.5980      2.00000
      4     -32.5705      2.00000
      5     -32.4951      2.00000
      6     -32.4940      2.00000
      7     -32.3362      2.00000
      8     -32.3125      2.00000
      9     -32.3091      2.00000
     10     -32.2996      2.00000
     11     -32.2340      2.00000
     12     -32.1923      2.00000
     13     -16.0784      2.00000
     14     -15.9956      2.00000
     15     -15.9683      2.00000
     16     -15.9145      2.00000
     17     -15.7653      2.00000
     18     -15.7237      2.00000
     19     -15.7201      2.00000
     20     -15.6969      2.00000
     21     -15.6536      2.00000
     22     -15.6485      2.00000
     23     -15.6151      2.00000
     24     -15.5684      2.00000
     25     -15.5442      2.00000
     26     -15.5197      2.00000
     27     -15.4955      2.00000
     28     -15.4395      2.00000
     29     -15.4142      2.00000
     30     -15.4119      2.00000
     31     -15.3939      2.00000
     32     -15.3852      2.00000
     33     -15.3062      2.00000
     34     -15.3043      2.00000
     35     -15.2888      2.00000
     36     -15.2682      2.00000
     37     -15.2405      2.00000
     38     -15.2277      2.00000
     39     -15.2149      2.00000
     40     -15.2058      2.00000
     41     -15.1773      2.00000
     42     -15.1624      2.00000
     43     -15.1566      2.00000
     44     -15.0913      2.00000
     45     -15.0395      2.00000
     46     -14.9904      2.00000
     47     -14.9901      2.00000
     48     -14.8409      2.00000
     49     -10.5776      2.00000
     50     -10.3827      2.00000
     51     -10.2752      2.00000
     52     -10.2114      2.00000
     53      -9.9937      2.00000
     54      -9.8750      2.00000
     55      -9.7041      2.00000
     56      -9.6741      2.00000
     57      -9.6541      2.00000
     58      -9.5412      2.00000
     59      -9.5065      2.00000
     60      -9.2888      2.00000
     61      -9.2758      2.00000
     62      -9.2593      2.00000
     63      -9.1127      2.00000
     64      -9.0981      2.00000
     65      -8.8996      2.00000
     66      -8.8490      2.00000
     67      -2.4652      2.00000
     68      -2.4512      2.00000
     69      -2.2660      2.00000
     70      -2.1759      2.00000
     71      -2.0837      2.00000
     72      -1.9237      2.00000
     73      -1.7890      2.00000
     74      -1.7289      2.00000
     75      -1.6968      2.00000
     76      -1.6376      2.00000
     77      -1.4822      2.00000
     78      -1.4525      2.00000
     79      -1.3229      2.00000
     80      -1.1595      2.00000
     81      -1.1547      2.00000
     82      -1.1147      2.00000
     83      -1.0959      2.00000
     84      -0.9995      2.00000
     85      -0.9468      2.00000
     86      -0.9387      2.00000
     87      -0.8168      2.00000
     88      -0.7330      2.00000
     89      -0.7275      2.00000
     90      -0.6970      2.00000
     91      -0.6285      2.00000
     92      -0.5853      2.00000
     93      -0.5195      2.00000
     94      -0.4511      2.00000
     95      -0.4223      2.00000
     96      -0.3965      2.00000
     97      -0.3351      2.00000
     98      -0.2117      2.00000
     99      -0.1977      2.00000
    100      -0.1527      2.00000
    101      -0.1079      2.00000
    102      -0.0868      2.00000
    103       0.0666      2.00000
    104       0.1091      2.00000
    105       0.1342      2.00000
    106       0.1497      2.00000
    107       0.1773      2.00000
    108       0.1876      2.00000
    109       0.2355      2.00000
    110       0.2548      2.00000
    111       0.3382      2.00000
    112       0.3802      2.00000
    113       0.4487      2.00000
    114       0.4850      2.00000
    115       0.5477      2.00000
    116       0.6359      2.00000
    117       0.7926      2.00000
    118       0.8230      2.00000
    119       1.1932      2.00000
    120       1.2653      2.00000
    121       2.2900      2.04916
    122       2.5515      1.42396
    123       2.5548      1.39857
    124       2.5994      1.03456
    125       2.6089      0.95432
    126       2.6431      0.67167
    127       2.6586      0.55273
    128       2.6609      0.53547
    129       2.6638      0.51465
    130       2.6677      0.48676
    131       2.6944      0.31200
    132       2.7009      0.27404
    133       2.7023      0.26624
    134       2.7069      0.24113
    135       2.7086      0.23231
    136       2.7138      0.20575
    137       2.7214      0.16967
    138       2.7237      0.15882
    139       2.7313      0.12662
    140       2.7325      0.12147
    141       2.7432      0.08132
    142       2.7445      0.07660
    143       2.7498      0.05913
    144       2.7552      0.04267
    145       2.7589      0.03218
    146       2.7652      0.01555
    147       2.7683      0.00812
    148       2.7713      0.00134
    149       2.7781     -0.01280
    150       2.7811     -0.01853
    151       2.7873     -0.02911
    152       2.7880     -0.03015

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6126      2.00000
      2     -32.6091      2.00000
      3     -32.5950      2.00000
      4     -32.5752      2.00000
      5     -32.4950      2.00000
      6     -32.4940      2.00000
      7     -32.3316      2.00000
      8     -32.3140      2.00000
      9     -32.3090      2.00000
     10     -32.3032      2.00000
     11     -32.2280      2.00000
     12     -32.1986      2.00000
     13     -16.0649      2.00000
     14     -16.0080      2.00000
     15     -15.9557      2.00000
     16     -15.9260      2.00000
     17     -15.7491      2.00000
     18     -15.7092      2.00000
     19     -15.7001      2.00000
     20     -15.6930      2.00000
     21     -15.6529      2.00000
     22     -15.6022      2.00000
     23     -15.5796      2.00000
     24     -15.5749      2.00000
     25     -15.5424      2.00000
     26     -15.5235      2.00000
     27     -15.5032      2.00000
     28     -15.4384      2.00000
     29     -15.4175      2.00000
     30     -15.4133      2.00000
     31     -15.3872      2.00000
     32     -15.3724      2.00000
     33     -15.3270      2.00000
     34     -15.3053      2.00000
     35     -15.2789      2.00000
     36     -15.2666      2.00000
     37     -15.2402      2.00000
     38     -15.2386      2.00000
     39     -15.2225      2.00000
     40     -15.2211      2.00000
     41     -15.1942      2.00000
     42     -15.1696      2.00000
     43     -15.1335      2.00000
     44     -15.1032      2.00000
     45     -15.0650      2.00000
     46     -15.0253      2.00000
     47     -14.9903      2.00000
     48     -14.8995      2.00000
     49     -10.5068      2.00000
     50     -10.3770      2.00000
     51     -10.2546      2.00000
     52     -10.2124      2.00000
     53      -9.9706      2.00000
     54      -9.8864      2.00000
     55      -9.6842      2.00000
     56      -9.6628      2.00000
     57      -9.6558      2.00000
     58      -9.5243      2.00000
     59      -9.4607      2.00000
     60      -9.3197      2.00000
     61      -9.2781      2.00000
     62      -9.2722      2.00000
     63      -9.1453      2.00000
     64      -9.1310      2.00000
     65      -8.9186      2.00000
     66      -8.8835      2.00000
     67      -2.5267      2.00000
     68      -2.4659      2.00000
     69      -2.1907      2.00000
     70      -2.1556      2.00000
     71      -2.0768      2.00000
     72      -1.8899      2.00000
     73      -1.8468      2.00000
     74      -1.7781      2.00000
     75      -1.6844      2.00000
     76      -1.6446      2.00000
     77      -1.4919      2.00000
     78      -1.4510      2.00000
     79      -1.2996      2.00000
     80      -1.2621      2.00000
     81      -1.1755      2.00000
     82      -1.1445      2.00000
     83      -1.1245      2.00000
     84      -1.0649      2.00000
     85      -0.9403      2.00000
     86      -0.8713      2.00000
     87      -0.7768      2.00000
     88      -0.7592      2.00000
     89      -0.7102      2.00000
     90      -0.7068      2.00000
     91      -0.6467      2.00000
     92      -0.6280      2.00000
     93      -0.5309      2.00000
     94      -0.4954      2.00000
     95      -0.3833      2.00000
     96      -0.3716      2.00000
     97      -0.2940      2.00000
     98      -0.2278      2.00000
     99      -0.1885      2.00000
    100      -0.1511      2.00000
    101      -0.0728      2.00000
    102      -0.0701      2.00000
    103       0.0023      2.00000
    104       0.0207      2.00000
    105       0.0863      2.00000
    106       0.1289      2.00000
    107       0.1391      2.00000
    108       0.1987      2.00000
    109       0.2310      2.00000
    110       0.2984      2.00000
    111       0.3273      2.00000
    112       0.4291      2.00000
    113       0.4984      2.00000
    114       0.5572      2.00000
    115       0.6790      2.00000
    116       0.7017      2.00000
    117       0.7816      2.00000
    118       0.8699      2.00000
    119       1.1458      2.00000
    120       1.2232      2.00000
    121       2.3907      2.06109
    122       2.5330      1.55714
    123       2.5496      1.43787
    124       2.6174      0.88261
    125       2.6180      0.87735
    126       2.6406      0.69219
    127       2.6531      0.59445
    128       2.6577      0.55929
    129       2.6606      0.53753
    130       2.6775      0.41884
    131       2.6915      0.32929
    132       2.6964      0.30012
    133       2.7057      0.24761
    134       2.7065      0.24352
    135       2.7130      0.21009
    136       2.7132      0.20902
    137       2.7208      0.17228
    138       2.7272      0.14373
    139       2.7277      0.14144
    140       2.7313      0.12659
    141       2.7418      0.08623
    142       2.7432      0.08140
    143       2.7483      0.06404
    144       2.7528      0.04986
    145       2.7551      0.04302
    146       2.7570      0.03757
    147       2.7661      0.01338
    148       2.7701      0.00406
    149       2.7740     -0.00458
    150       2.7746     -0.00593
    151       2.7790     -0.01457
    152       2.7913     -0.03514

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6107      2.00000
      2     -32.6095      2.00000
      3     -32.5861      2.00000
      4     -32.5854      2.00000
      5     -32.4949      2.00000
      6     -32.4939      2.00000
      7     -32.3216      2.00000
      8     -32.3208      2.00000
      9     -32.3080      2.00000
     10     -32.3076      2.00000
     11     -32.2134      2.00000
     12     -32.2132      2.00000
     13     -16.0365      2.00000
     14     -16.0359      2.00000
     15     -15.9396      2.00000
     16     -15.9386      2.00000
     17     -15.7214      2.00000
     18     -15.7200      2.00000
     19     -15.6775      2.00000
     20     -15.6763      2.00000
     21     -15.6099      2.00000
     22     -15.6096      2.00000
     23     -15.5819      2.00000
     24     -15.5789      2.00000
     25     -15.5189      2.00000
     26     -15.5185      2.00000
     27     -15.4454      2.00000
     28     -15.4454      2.00000
     29     -15.4200      2.00000
     30     -15.4193      2.00000
     31     -15.3829      2.00000
     32     -15.3828      2.00000
     33     -15.3247      2.00000
     34     -15.3229      2.00000
     35     -15.2746      2.00000
     36     -15.2735      2.00000
     37     -15.2458      2.00000
     38     -15.2452      2.00000
     39     -15.2278      2.00000
     40     -15.2268      2.00000
     41     -15.1873      2.00000
     42     -15.1865      2.00000
     43     -15.1234      2.00000
     44     -15.1226      2.00000
     45     -15.0870      2.00000
     46     -15.0848      2.00000
     47     -14.9701      2.00000
     48     -14.9691      2.00000
     49     -10.4031      2.00000
     50     -10.4008      2.00000
     51     -10.2252      2.00000
     52     -10.2242      2.00000
     53      -9.9193      2.00000
     54      -9.9146      2.00000
     55      -9.6836      2.00000
     56      -9.6820      2.00000
     57      -9.5605      2.00000
     58      -9.5599      2.00000
     59      -9.3950      2.00000
     60      -9.3916      2.00000
     61      -9.2308      2.00000
     62      -9.2293      2.00000
     63      -9.2229      2.00000
     64      -9.2206      2.00000
     65      -8.9252      2.00000
     66      -8.9208      2.00000
     67      -2.5276      2.00000
     68      -2.5257      2.00000
     69      -2.1106      2.00000
     70      -2.1092      2.00000
     71      -2.0144      2.00000
     72      -2.0139      2.00000
     73      -1.8621      2.00000
     74      -1.8611      2.00000
     75      -1.6036      2.00000
     76      -1.6020      2.00000
     77      -1.5177      2.00000
     78      -1.5149      2.00000
     79      -1.3255      2.00000
     80      -1.3241      2.00000
     81      -1.1833      2.00000
     82      -1.1804      2.00000
     83      -1.0819      2.00000
     84      -1.0781      2.00000
     85      -0.9326      2.00000
     86      -0.9281      2.00000
     87      -0.8416      2.00000
     88      -0.8404      2.00000
     89      -0.6839      2.00000
     90      -0.6829      2.00000
     91      -0.6067      2.00000
     92      -0.6047      2.00000
     93      -0.4932      2.00000
     94      -0.4886      2.00000
     95      -0.3688      2.00000
     96      -0.3670      2.00000
     97      -0.2810      2.00000
     98      -0.2794      2.00000
     99      -0.1611      2.00000
    100      -0.1576      2.00000
    101      -0.0720      2.00000
    102      -0.0695      2.00000
    103      -0.0051      2.00000
    104      -0.0031      2.00000
    105       0.0717      2.00000
    106       0.0752      2.00000
    107       0.1731      2.00000
    108       0.1748      2.00000
    109       0.2516      2.00000
    110       0.2527      2.00000
    111       0.4139      2.00000
    112       0.4163      2.00000
    113       0.5747      2.00000
    114       0.5752      2.00000
    115       0.7426      2.00000
    116       0.7500      2.00000
    117       0.8542      2.00000
    118       0.8575      2.00000
    119       1.1475      2.00000
    120       1.1543      2.00000
    121       2.4954      1.78313
    122       2.4959      1.78057
    123       2.5895      1.11769
    124       2.5897      1.11660
    125       2.6344      0.74170
    126       2.6348      0.73890
    127       2.6530      0.59513
    128       2.6532      0.59354
    129       2.6710      0.46329
    130       2.6714      0.46006
    131       2.6836      0.37867
    132       2.6838      0.37702
    133       2.7015      0.27110
    134       2.7018      0.26924
    135       2.7070      0.24062
    136       2.7073      0.23927
    137       2.7269      0.14478
    138       2.7271      0.14400
    139       2.7339      0.11604
    140       2.7343      0.11435
    141       2.7428      0.08261
    142       2.7429      0.08218
    143       2.7467      0.06938
    144       2.7471      0.06806
    145       2.7581      0.03449
    146       2.7582      0.03413
    147       2.7637      0.01929
    148       2.7638      0.01922
    149       2.7687      0.00707
    150       2.7688      0.00693
    151       2.7813     -0.01882
    152       2.7815     -0.01927

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6143      2.00000
      2     -32.6089      2.00000
      3     -32.5980      2.00000
      4     -32.5705      2.00000
      5     -32.4950      2.00000
      6     -32.4940      2.00000
      7     -32.3361      2.00000
      8     -32.3126      2.00000
      9     -32.3089      2.00000
     10     -32.2997      2.00000
     11     -32.2340      2.00000
     12     -32.1923      2.00000
     13     -16.0785      2.00000
     14     -15.9952      2.00000
     15     -15.9676      2.00000
     16     -15.9138      2.00000
     17     -15.7423      2.00000
     18     -15.7373      2.00000
     19     -15.7144      2.00000
     20     -15.7003      2.00000
     21     -15.6879      2.00000
     22     -15.6340      2.00000
     23     -15.6288      2.00000
     24     -15.5812      2.00000
     25     -15.5053      2.00000
     26     -15.5035      2.00000
     27     -15.4809      2.00000
     28     -15.4506      2.00000
     29     -15.4367      2.00000
     30     -15.4121      2.00000
     31     -15.4082      2.00000
     32     -15.3916      2.00000
     33     -15.3305      2.00000
     34     -15.2837      2.00000
     35     -15.2763      2.00000
     36     -15.2660      2.00000
     37     -15.2339      2.00000
     38     -15.2306      2.00000
     39     -15.2151      2.00000
     40     -15.2067      2.00000
     41     -15.1767      2.00000
     42     -15.1623      2.00000
     43     -15.1348      2.00000
     44     -15.0977      2.00000
     45     -15.0199      2.00000
     46     -15.0111      2.00000
     47     -15.0009      2.00000
     48     -14.8410      2.00000
     49     -10.5476      2.00000
     50     -10.4136      2.00000
     51     -10.2837      2.00000
     52     -10.2089      2.00000
     53     -10.0032      2.00000
     54      -9.8644      2.00000
     55      -9.7436      2.00000
     56      -9.6797      2.00000
     57      -9.5998      2.00000
     58      -9.5606      2.00000
     59      -9.4564      2.00000
     60      -9.3202      2.00000
     61      -9.2784      2.00000
     62      -9.2530      2.00000
     63      -9.1323      2.00000
     64      -9.0837      2.00000
     65      -8.8931      2.00000
     66      -8.8568      2.00000
     67      -2.4664      2.00000
     68      -2.4533      2.00000
     69      -2.2555      2.00000
     70      -2.1755      2.00000
     71      -2.0596      2.00000
     72      -1.9372      2.00000
     73      -1.8022      2.00000
     74      -1.7965      2.00000
     75      -1.6366      2.00000
     76      -1.5443      2.00000
     77      -1.4808      2.00000
     78      -1.3922      2.00000
     79      -1.3617      2.00000
     80      -1.3263      2.00000
     81      -1.1423      2.00000
     82      -1.0955      2.00000
     83      -1.0827      2.00000
     84      -1.0655      2.00000
     85      -1.0104      2.00000
     86      -0.9564      2.00000
     87      -0.7873      2.00000
     88      -0.7701      2.00000
     89      -0.7111      2.00000
     90      -0.6279      2.00000
     91      -0.6207      2.00000
     92      -0.6101      2.00000
     93      -0.5087      2.00000
     94      -0.4928      2.00000
     95      -0.3449      2.00000
     96      -0.3342      2.00000
     97      -0.2888      2.00000
     98      -0.2406      2.00000
     99      -0.1872      2.00000
    100      -0.1387      2.00000
    101      -0.0936      2.00000
    102       0.0128      2.00000
    103       0.0156      2.00000
    104       0.0610      2.00000
    105       0.1160      2.00000
    106       0.1238      2.00000
    107       0.2085      2.00000
    108       0.2242      2.00000
    109       0.2272      2.00000
    110       0.2691      2.00000
    111       0.2808      2.00000
    112       0.2955      2.00000
    113       0.4438      2.00000
    114       0.5115      2.00000
    115       0.5545      2.00000
    116       0.6677      2.00000
    117       0.7979      2.00000
    118       0.8118      2.00000
    119       1.2097      2.00000
    120       1.2321      2.00000
    121       2.2899      2.04909
    122       2.5504      1.43238
    123       2.5510      1.42784
    124       2.6005      1.02523
    125       2.6115      0.93255
    126       2.6499      0.61853
    127       2.6581      0.55679
    128       2.6590      0.54976
    129       2.6661      0.49762
    130       2.6844      0.37316
    131       2.6869      0.35772
    132       2.6964      0.30005
    133       2.7019      0.26847
    134       2.7028      0.26353
    135       2.7130      0.20976
    136       2.7176      0.18711
    137       2.7211      0.17083
    138       2.7227      0.16342
    139       2.7299      0.13226
    140       2.7391      0.09589
    141       2.7398      0.09338
    142       2.7431      0.08174
    143       2.7486      0.06317
    144       2.7528      0.04992
    145       2.7578      0.03521
    146       2.7650      0.01598
    147       2.7689      0.00667
    148       2.7730     -0.00251
    149       2.7785     -0.01368
    150       2.7824     -0.02086
    151       2.7838     -0.02337
    152       2.7917     -0.03571

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6125      2.00000
      2     -32.6092      2.00000
      3     -32.5950      2.00000
      4     -32.5751      2.00000
      5     -32.4950      2.00000
      6     -32.4940      2.00000
      7     -32.3316      2.00000
      8     -32.3140      2.00000
      9     -32.3089      2.00000
     10     -32.3033      2.00000
     11     -32.2280      2.00000
     12     -32.1985      2.00000
     13     -16.0649      2.00000
     14     -16.0080      2.00000
     15     -15.9546      2.00000
     16     -15.9258      2.00000
     17     -15.7332      2.00000
     18     -15.7278      2.00000
     19     -15.7025      2.00000
     20     -15.6780      2.00000
     21     -15.6437      2.00000
     22     -15.6305      2.00000
     23     -15.6004      2.00000
     24     -15.5716      2.00000
     25     -15.5476      2.00000
     26     -15.5024      2.00000
     27     -15.4865      2.00000
     28     -15.4308      2.00000
     29     -15.4241      2.00000
     30     -15.4093      2.00000
     31     -15.4085      2.00000
     32     -15.3751      2.00000
     33     -15.3200      2.00000
     34     -15.3175      2.00000
     35     -15.2730      2.00000
     36     -15.2609      2.00000
     37     -15.2411      2.00000
     38     -15.2355      2.00000
     39     -15.2207      2.00000
     40     -15.2123      2.00000
     41     -15.1936      2.00000
     42     -15.1755      2.00000
     43     -15.1181      2.00000
     44     -15.1082      2.00000
     45     -15.0581      2.00000
     46     -15.0412      2.00000
     47     -14.9944      2.00000
     48     -14.8994      2.00000
     49     -10.4872      2.00000
     50     -10.3939      2.00000
     51     -10.2594      2.00000
     52     -10.2108      2.00000
     53      -9.9778      2.00000
     54      -9.8913      2.00000
     55      -9.7050      2.00000
     56      -9.6746      2.00000
     57      -9.6019      2.00000
     58      -9.5483      2.00000
     59      -9.4001      2.00000
     60      -9.3569      2.00000
     61      -9.2952      2.00000
     62      -9.2628      2.00000
     63      -9.1601      2.00000
     64      -9.1129      2.00000
     65      -8.9158      2.00000
     66      -8.8901      2.00000
     67      -2.5204      2.00000
     68      -2.4741      2.00000
     69      -2.1775      2.00000
     70      -2.1588      2.00000
     71      -2.0645      2.00000
     72      -1.8970      2.00000
     73      -1.8504      2.00000
     74      -1.8338      2.00000
     75      -1.6864      2.00000
     76      -1.5606      2.00000
     77      -1.4959      2.00000
     78      -1.3913      2.00000
     79      -1.3134      2.00000
     80      -1.3115      2.00000
     81      -1.2177      2.00000
     82      -1.1878      2.00000
     83      -1.0402      2.00000
     84      -1.0108      2.00000
     85      -1.0020      2.00000
     86      -0.9626      2.00000
     87      -0.8227      2.00000
     88      -0.7551      2.00000
     89      -0.7191      2.00000
     90      -0.6755      2.00000
     91      -0.6263      2.00000
     92      -0.6146      2.00000
     93      -0.5128      2.00000
     94      -0.4994      2.00000
     95      -0.3440      2.00000
     96      -0.3163      2.00000
     97      -0.2893      2.00000
     98      -0.2506      2.00000
     99      -0.1759      2.00000
    100      -0.1643      2.00000
    101      -0.1497      2.00000
    102      -0.0625      2.00000
    103       0.0282      2.00000
    104       0.0651      2.00000
    105       0.0765      2.00000
    106       0.1257      2.00000
    107       0.1755      2.00000
    108       0.2192      2.00000
    109       0.2691      2.00000
    110       0.2878      2.00000
    111       0.3224      2.00000
    112       0.3651      2.00000
    113       0.4895      2.00000
    114       0.4956      2.00000
    115       0.6847      2.00000
    116       0.7068      2.00000
    117       0.7847      2.00000
    118       0.8662      2.00000
    119       1.1751      2.00000
    120       1.2180      2.00000
    121       2.3914      2.06066
    122       2.5355      1.54046
    123       2.5477      1.45261
    124       2.6119      0.92929
    125       2.6195      0.86503
    126       2.6403      0.69447
    127       2.6547      0.58231
    128       2.6622      0.52600
    129       2.6634      0.51736
    130       2.6870      0.35697
    131       2.6886      0.34674
    132       2.6962      0.30137
    133       2.7010      0.27366
    134       2.7108      0.22098
    135       2.7110      0.21986
    136       2.7140      0.20489
    137       2.7199      0.17641
    138       2.7276      0.14203
    139       2.7293      0.13494
    140       2.7370      0.10396
    141       2.7382      0.09949
    142       2.7447      0.07610
    143       2.7481      0.06476
    144       2.7511      0.05506
    145       2.7543      0.04547
    146       2.7597      0.02992
    147       2.7647      0.01684
    148       2.7655      0.01477
    149       2.7723     -0.00095
    150       2.7776     -0.01199
    151       2.7820     -0.02019
    152       2.7874     -0.02920

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6107      2.00000
      2     -32.6095      2.00000
      3     -32.5860      2.00000
      4     -32.5854      2.00000
      5     -32.4949      2.00000
      6     -32.4939      2.00000
      7     -32.3216      2.00000
      8     -32.3208      2.00000
      9     -32.3080      2.00000
     10     -32.3076      2.00000
     11     -32.2134      2.00000
     12     -32.2132      2.00000
     13     -16.0364      2.00000
     14     -16.0359      2.00000
     15     -15.9392      2.00000
     16     -15.9382      2.00000
     17     -15.7194      2.00000
     18     -15.7178      2.00000
     19     -15.6742      2.00000
     20     -15.6728      2.00000
     21     -15.6156      2.00000
     22     -15.6149      2.00000
     23     -15.5802      2.00000
     24     -15.5775      2.00000
     25     -15.5345      2.00000
     26     -15.5337      2.00000
     27     -15.4367      2.00000
     28     -15.4357      2.00000
     29     -15.4207      2.00000
     30     -15.4202      2.00000
     31     -15.3855      2.00000
     32     -15.3849      2.00000
     33     -15.3090      2.00000
     34     -15.3065      2.00000
     35     -15.2761      2.00000
     36     -15.2741      2.00000
     37     -15.2469      2.00000
     38     -15.2464      2.00000
     39     -15.2291      2.00000
     40     -15.2284      2.00000
     41     -15.1928      2.00000
     42     -15.1916      2.00000
     43     -15.1185      2.00000
     44     -15.1181      2.00000
     45     -15.0899      2.00000
     46     -15.0879      2.00000
     47     -14.9718      2.00000
     48     -14.9708      2.00000
     49     -10.4017      2.00000
     50     -10.3994      2.00000
     51     -10.2256      2.00000
     52     -10.2247      2.00000
     53      -9.9234      2.00000
     54      -9.9188      2.00000
     55      -9.6835      2.00000
     56      -9.6819      2.00000
     57      -9.5553      2.00000
     58      -9.5548      2.00000
     59      -9.3862      2.00000
     60      -9.3829      2.00000
     61      -9.2766      2.00000
     62      -9.2760      2.00000
     63      -9.1837      2.00000
     64      -9.1826      2.00000
     65      -8.9283      2.00000
     66      -8.9240      2.00000
     67      -2.5278      2.00000
     68      -2.5260      2.00000
     69      -2.1298      2.00000
     70      -2.1285      2.00000
     71      -1.9984      2.00000
     72      -1.9978      2.00000
     73      -1.8536      2.00000
     74      -1.8526      2.00000
     75      -1.6345      2.00000
     76      -1.6337      2.00000
     77      -1.4519      2.00000
     78      -1.4515      2.00000
     79      -1.3509      2.00000
     80      -1.3490      2.00000
     81      -1.2098      2.00000
     82      -1.2079      2.00000
     83      -0.9860      2.00000
     84      -0.9852      2.00000
     85      -0.9575      2.00000
     86      -0.9557      2.00000
     87      -0.8931      2.00000
     88      -0.8916      2.00000
     89      -0.7653      2.00000
     90      -0.7640      2.00000
     91      -0.5568      2.00000
     92      -0.5551      2.00000
     93      -0.4510      2.00000
     94      -0.4449      2.00000
     95      -0.4057      2.00000
     96      -0.4049      2.00000
     97      -0.2249      2.00000
     98      -0.2225      2.00000
     99      -0.1813      2.00000
    100      -0.1790      2.00000
    101      -0.0847      2.00000
    102      -0.0810      2.00000
    103       0.0080      2.00000
    104       0.0114      2.00000
    105       0.0683      2.00000
    106       0.0716      2.00000
    107       0.1245      2.00000
    108       0.1272      2.00000
    109       0.3210      2.00000
    110       0.3226      2.00000
    111       0.4347      2.00000
    112       0.4376      2.00000
    113       0.5016      2.00000
    114       0.5043      2.00000
    115       0.7445      2.00000
    116       0.7516      2.00000
    117       0.8630      2.00000
    118       0.8661      2.00000
    119       1.1556      2.00000
    120       1.1621      2.00000
    121       2.4985      1.76721
    122       2.4988      1.76521
    123       2.5859      1.14793
    124       2.5861      1.14669
    125       2.6377      0.71491
    126       2.6382      0.71100
    127       2.6514      0.60742
    128       2.6516      0.60528
    129       2.6693      0.47503
    130       2.6698      0.47150
    131       2.6836      0.37835
    132       2.6839      0.37654
    133       2.7038      0.25800
    134       2.7040      0.25711
    135       2.7085      0.23299
    136       2.7088      0.23129
    137       2.7296      0.13330
    138       2.7297      0.13296
    139       2.7349      0.11223
    140       2.7353      0.11039
    141       2.7410      0.08929
    142       2.7413      0.08786
    143       2.7517      0.05313
    144       2.7518      0.05295
    145       2.7544      0.04517
    146       2.7545      0.04487
    147       2.7630      0.02128
    148       2.7630      0.02110
    149       2.7718      0.00020
    150       2.7719     -0.00009
    151       2.7827     -0.02150
    152       2.7828     -0.02165


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.369 -18.245   0.063  -0.121   0.050  -0.039   0.073  -0.030
-18.245   9.380  -0.030   0.058  -0.024   0.023  -0.045   0.018
  0.063  -0.030  13.394  -0.000   0.002  -6.387   0.001  -0.001
 -0.121   0.058  -0.000  13.386  -0.000   0.001  -6.369  -0.002
  0.050  -0.024   0.002  -0.000  13.383  -0.001  -0.002  -6.372
 -0.039   0.023  -6.387   0.001  -0.001  14.262   0.001   0.003
  0.073  -0.045   0.001  -6.369  -0.002   0.001  14.245   0.001
 -0.030   0.018  -0.001  -0.002  -6.372   0.003   0.001  14.245
  0.003   0.000   0.018  -0.001   0.018  -0.008   0.000  -0.010
  0.000   0.000  -0.037   0.020  -0.001   0.016  -0.010   0.000
 -0.000   0.000  -0.011  -0.047  -0.010   0.006   0.020   0.004
 -0.000   0.000  -0.001   0.015  -0.038   0.000  -0.007   0.017
 -0.004   0.001  -0.021  -0.001   0.015   0.011   0.000  -0.006
 -0.005  -0.000  -0.034   0.002  -0.036   0.017  -0.001   0.020
 -0.001  -0.001   0.070  -0.038   0.002  -0.035   0.021  -0.001
  0.002  -0.001   0.021   0.089   0.019  -0.012  -0.043  -0.009
 -0.000  -0.000   0.002  -0.029   0.072  -0.001   0.015  -0.036
  0.010  -0.002   0.040   0.001  -0.027  -0.022  -0.000   0.014
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.004   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.004  -0.009  -0.001  -0.001   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.004   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.004  -0.008  -0.001  -0.001   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001  -0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.986  -0.035   0.004  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.000   0.001
 -0.035   0.578   0.016  -0.135   0.044  -0.003   0.024  -0.008  -0.017  -0.062  -0.079   0.027  -0.048  -0.004  -0.013  -0.012
  0.004   0.016   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.020  -0.079   0.012  -0.033   0.015  -0.001  -0.006   0.003
 -0.008  -0.135  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.032   0.016  -0.081   0.002   0.001  -0.004  -0.001  -0.006
  0.004   0.044  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.009  -0.031  -0.033  -0.074   0.035  -0.001  -0.003  -0.002
 -0.000  -0.003  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.021  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.000   0.012  -0.009   0.019   0.001  -0.001   0.002  -0.002   0.003
  0.002  -0.008   0.005  -0.002  -0.006  -0.001   0.000   0.006  -0.004   0.012   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.017   0.020  -0.032   0.009  -0.007   0.012  -0.004   0.359  -0.051   0.104   0.017   0.009   0.052  -0.009   0.018
  0.005  -0.062  -0.079   0.016  -0.031   0.021  -0.009   0.012  -0.051   0.352  -0.054   0.104   0.053  -0.009   0.052  -0.007
  0.013  -0.079   0.012  -0.081  -0.033  -0.005   0.019   0.011   0.104  -0.054   0.330   0.013   0.036   0.019  -0.008   0.045
 -0.004   0.027  -0.033   0.002  -0.074   0.012   0.001   0.018   0.017   0.104   0.013   0.299   0.062   0.001   0.017   0.003
  0.001  -0.048   0.015   0.001   0.035  -0.004  -0.001  -0.009   0.009   0.053   0.036   0.062   0.481   0.002   0.011   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.000  -0.013  -0.006  -0.001  -0.003   0.003  -0.002   0.002  -0.009   0.052  -0.008   0.017   0.011  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.007   0.045   0.003   0.005   0.003  -0.001   0.007
 -0.000   0.004  -0.004  -0.001  -0.005   0.002   0.000   0.003   0.001   0.017   0.003   0.044   0.011  -0.000   0.003   0.000
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.011   0.005   0.011   0.067   0.000   0.002   0.001
 -0.013   0.064  -0.028   0.027  -0.075   0.017  -0.013   0.011  -0.114   0.053  -0.149  -0.115  -0.259  -0.017   0.006  -0.022
  0.031  -0.415  -0.007  -0.016  -0.006   0.022  -0.032   0.001  -0.320   0.158  -0.139   0.045   0.073  -0.051   0.029  -0.021
 -0.005   0.229  -0.157  -0.033   0.074   0.022   0.019  -0.038   0.047  -0.354   0.073  -0.217  -0.252   0.009  -0.061   0.012
  0.000   0.116   0.029  -0.160  -0.021  -0.012   0.020  -0.000   0.170  -0.047  -0.096  -0.053  -0.052   0.026  -0.010  -0.015
  0.021  -0.184   0.078   0.054  -0.136  -0.039  -0.006   0.016  -0.038  -0.228   0.041  -0.335  -0.255  -0.003  -0.037   0.006
  0.003   0.064   0.063  -0.002   0.076  -0.031   0.007  -0.026   0.071  -0.271   0.001  -0.188  -0.237   0.011  -0.046   0.001
 -0.017  -0.026   0.127   0.037  -0.002  -0.028  -0.021   0.001  -0.193   0.203  -0.137   0.052   0.463  -0.033   0.035  -0.019
  0.013  -0.046   0.047  -0.031   0.087  -0.025   0.014  -0.015   0.169  -0.039   0.154   0.130   0.277   0.022  -0.004   0.024
 -0.035   0.449   0.010   0.007   0.001  -0.024   0.036   0.001   0.347  -0.191   0.161  -0.054  -0.073   0.057  -0.034   0.023
  0.007  -0.248   0.187   0.044  -0.089  -0.031  -0.023   0.043  -0.016   0.428  -0.117   0.252   0.258  -0.007   0.071  -0.016
 -0.000  -0.102  -0.032   0.177   0.027   0.013  -0.024  -0.001  -0.202   0.060   0.134   0.051   0.046  -0.030   0.012   0.020
 -0.023   0.209  -0.091  -0.057   0.154   0.043   0.006  -0.021   0.059   0.249  -0.082   0.384   0.291   0.005   0.041  -0.009
 -0.003  -0.067  -0.072   0.007  -0.089   0.033  -0.009   0.030  -0.060   0.327  -0.019   0.225   0.242  -0.011   0.053  -0.002
  0.018   0.024  -0.144  -0.043  -0.001   0.033   0.023  -0.000   0.244  -0.224   0.132  -0.041  -0.561   0.039  -0.039   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0435: real time      0.0435
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7557: real time      0.7971
    STRESS:  cpu time      1.0798: real time      1.0866
    FORCOR:  cpu time      0.0206: real time      0.0206
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5128.67599  4713.65236-14566.34073     1.53884     0.25724   185.28585
  Hartree  9980.89348  9467.75266 -7373.58458     0.64057     0.21710    75.05298
  E(xc)   -1031.41948 -1030.92079 -1035.42915     0.00329     0.00054     0.64703
  Local  -20064.53167-19133.30244 17004.49213    -2.17992    -0.52657  -259.08914
  n-local  2083.76679  2082.78974  2097.24227    -0.02280     0.02168    -3.48990
  augment  -544.05660  -543.31954  -539.29123     0.00280     0.00138     0.13269
  Kinetic  3924.32248  3917.99013  3897.99687     0.05596    -0.06782     1.21621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.63836   -11.64725    -1.20377     0.03874    -0.09645    -0.24429
  in kB     -11.03163   -14.87414    -1.53727     0.04947    -0.12318    -0.31197
  external pressure =       -9.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.604E+02 -.129E+03 0.624E+03   0.580E+02 0.126E+03 -.618E+03   0.220E+01 0.341E+01 -.553E+01   -.114E-02 -.323E-01 -.112E-01
   -.859E+02 -.238E+03 -.606E+03   0.830E+02 0.236E+03 0.601E+03   0.292E+01 0.207E+01 0.537E+01   0.260E-03 -.177E-01 0.193E-01
   0.836E+02 -.162E+03 -.196E+02   -.816E+02 0.162E+03 0.157E+02   -.201E+01 -.621E+00 0.384E+01   0.502E-02 -.452E-01 -.348E-02
   -.598E+02 0.129E+03 0.624E+03   0.574E+02 -.126E+03 -.618E+03   0.218E+01 -.340E+01 -.552E+01   -.338E-02 0.358E-01 -.134E-01
   -.861E+02 0.237E+03 -.606E+03   0.832E+02 -.235E+03 0.601E+03   0.290E+01 -.204E+01 0.537E+01   -.788E-03 0.190E-01 -.196E-02
   0.836E+02 0.163E+03 -.198E+02   -.816E+02 -.164E+03 0.160E+02   -.202E+01 0.535E+00 0.379E+01   0.244E-02 0.243E-01 -.236E-01
   0.177E+02 -.248E+02 0.692E+03   -.168E+02 0.240E+02 -.686E+03   -.806E+00 0.268E+00 -.606E+01   -.350E-02 -.349E-01 -.414E-02
   -.107E+01 0.508E+02 -.564E+03   0.461E+00 -.486E+02 0.559E+03   0.607E+00 -.224E+01 0.497E+01   0.189E-02 -.155E-01 -.145E-01
   0.219E+02 0.131E+02 -.847E+02   -.217E+02 -.126E+02 0.815E+02   -.139E+00 -.502E+00 0.322E+01   -.781E-03 0.179E-01 -.223E-03
   0.182E+02 0.258E+02 0.692E+03   -.174E+02 -.250E+02 -.686E+03   -.821E+00 -.265E+00 -.606E+01   0.539E-03 -.627E-02 -.110E-01
   -.109E+01 -.497E+02 -.564E+03   0.480E+00 0.475E+02 0.559E+03   0.612E+00 0.217E+01 0.499E+01   -.458E-02 -.126E-02 -.179E-01
   0.210E+02 -.154E+02 -.856E+02   -.209E+02 0.148E+02 0.824E+02   -.119E+00 0.562E+00 0.315E+01   0.138E-02 0.328E-01 -.213E-02
   0.116E+02 -.515E+02 0.358E+03   -.106E+02 0.523E+02 -.357E+03   -.715E+00 -.115E+01 -.100E+01   0.608E-02 0.212E-01 -.842E-02
   0.152E+02 -.853E+02 -.342E+03   -.158E+02 0.845E+02 0.342E+03   0.527E+00 0.822E+00 0.237E+00   0.941E-02 -.567E-03 0.112E-01
   0.727E+01 -.572E+01 0.280E+02   -.753E+01 0.561E+01 -.277E+02   0.244E+00 0.148E+00 -.251E+00   0.120E-01 -.140E-01 -.230E-01
   0.123E+02 0.507E+02 0.358E+03   -.113E+02 -.515E+02 -.357E+03   -.746E+00 0.116E+01 -.101E+01   -.879E-02 0.202E-01 -.111E-01
   0.150E+02 0.849E+02 -.341E+03   -.155E+02 -.841E+02 0.341E+03   0.541E+00 -.844E+00 0.217E+00   -.121E-01 0.612E-02 0.298E-02
   0.734E+01 0.590E+01 0.271E+02   -.756E+01 -.579E+01 -.268E+02   0.243E+00 -.133E+00 -.293E+00   -.143E-01 -.290E-02 -.263E-01
   0.521E+02 0.525E+02 0.347E+03   -.531E+02 -.522E+02 -.347E+03   0.142E+01 0.234E+00 0.205E+00   0.358E-03 0.192E-01 0.291E-02
   0.108E+03 0.121E+03 -.375E+03   -.108E+03 -.121E+03 0.375E+03   -.535E+00 -.902E-01 -.212E+00   -.851E-02 0.793E-02 -.174E-02
   -.182E+02 0.646E+02 0.393E+02   0.186E+02 -.651E+02 -.397E+02   -.441E+00 0.510E+00 0.452E+00   -.730E-02 0.124E-01 -.235E-01
   0.520E+02 -.527E+02 0.347E+03   -.529E+02 0.523E+02 -.347E+03   0.143E+01 -.199E+00 0.145E+00   -.800E-02 -.129E-01 -.120E-01
   0.109E+03 -.121E+03 -.375E+03   -.108E+03 0.121E+03 0.375E+03   -.580E+00 0.966E-01 -.226E+00   0.611E-02 -.124E-01 0.513E-02
   -.182E+02 -.644E+02 0.397E+02   0.187E+02 0.649E+02 -.402E+02   -.441E+00 -.496E+00 0.448E+00   -.405E-02 -.405E-01 -.271E-02
   -.530E+02 -.740E+02 -.704E+02   0.528E+02 0.732E+02 0.706E+02   0.200E+00 0.846E+00 -.161E+00   0.937E-03 -.115E-02 0.126E-01
   -.226E+02 -.569E+02 0.317E+03   0.235E+02 0.578E+02 -.317E+03   -.144E+01 -.138E+01 -.146E+01   -.152E-02 -.363E-01 -.574E-02
   -.794E+02 -.815E+02 -.348E+03   0.789E+02 0.814E+02 0.348E+03   0.483E+00 0.113E+00 0.261E-02   -.201E-02 -.460E-02 -.302E-02
   -.529E+02 0.739E+02 -.694E+02   0.527E+02 -.731E+02 0.696E+02   0.191E+00 -.848E+00 -.123E+00   0.990E-02 0.204E-01 -.109E-01
   -.227E+02 0.574E+02 0.317E+03   0.236E+02 -.582E+02 -.317E+03   -.143E+01 0.139E+01 -.146E+01   0.465E-02 0.167E-01 0.636E-03
   -.792E+02 0.818E+02 -.348E+03   0.787E+02 -.817E+02 0.348E+03   0.490E+00 -.108E+00 0.117E-02   0.120E-01 0.533E-02 -.471E-02
 -----------------------------------------------------------------------------------------------
   -.494E+01 -.524E-02 -.686E+01   0.000E+00 0.142E-12 -.398E-12   0.495E+01 0.279E-01 0.705E+01   -.780E-02 -.191E-01 -.182E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.200517      0.766783      0.410501
      1.78339      4.20631      4.40851        -0.003047      0.002906     -0.006000
      5.58453      3.18919      2.29964        -0.000863     -0.036167      0.021218
      5.59290     10.85131      0.43811        -0.205217     -0.763035      0.409035
      5.50857     11.13183      4.40752        -0.018085      0.006583     -0.001779
      1.87015     12.15214      2.30195        -0.001175     -0.006910     -0.002703
      0.94817      0.63679      0.43811         0.023835     -0.540568      0.517548
      0.68867      0.64720      4.24359        -0.001726     -0.001254     -0.019227
      6.37721      7.15238      2.26813        -0.007723     -0.000112     -0.008967
      4.66562     14.69641      0.43811         0.020023      0.537991      0.517348
      4.40870     14.69844      4.24078        -0.003292     -0.028113     -0.002720
      2.65901      8.17895      2.27293        -0.002591      0.019710     -0.030049
      1.06958      7.21918      0.43811         0.286358     -0.400079     -0.200257
      0.90720      6.74325      4.13457        -0.013529      0.010214     -0.001923
      6.20737      0.42600      2.29701        -0.003038      0.024636      0.013246
      4.78703      8.11402      0.43811         0.276048      0.400603     -0.204160
      4.62575      8.59808      4.13433        -0.008534     -0.016852     -0.009712
      2.48796     14.91271      2.30273         0.002899     -0.020329     -0.011742
      2.71433     10.43072      0.43811         0.500013      0.556189      0.239096
      3.09523     12.38016      4.98006         0.012746      0.009807      0.032493
      4.71545     12.61191      2.24476         0.009492      0.003278     -0.001469
      6.43178      4.90248      0.43811         0.492174     -0.540972      0.215788
      6.80836      2.96051      4.98438         0.003227     -0.007539      0.025401
      0.99548      2.72331      2.24442         0.012713      0.008001      0.007688
      3.64624      5.28038      2.54137        -0.004416      0.027968     -0.015015
      3.75909      2.19525      0.43811        -0.571301     -0.564276     -0.937638
      3.09206      1.75804      5.09980        -0.008529      0.003876     -0.010511
      7.36782     10.05619      2.53550        -0.016290     -0.027051      0.004521
      0.04164     13.13795      0.43811        -0.564092      0.575923     -0.938768
     -0.62444     13.58317      5.09795        -0.005561     -0.001215     -0.011244
 -----------------------------------------------------------------------------------
    total drift:                                0.002699      0.003638      0.010739


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.25552598 eV

  energy  without entropy=     -190.77793300  energy(sigma->0) =     -191.09632832
 
 d Force = 0.2397503E-02[ 0.286E-03, 0.451E-02]  d Energy = 0.2328107E-02 0.694E-04
 d Force = 0.5225833E+01[ 0.522E+01, 0.523E+01]  d Ewald  = 0.5225898E+01-0.656E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0253: real time      0.0253


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.63836      0.03874     -0.24429
      0.03874    -11.64725     -0.09645
     -0.24429     -0.09645     -1.20377
  FORCES: max atom, RMS     0.041941    0.019810
  FORCE total and by dimension    0.108506    0.036167
  Stress total and by dimension   14.555739   11.647246
 Conjugate gradient step on ions:
 trial-energy change:   -0.002328  1 .order   -0.002398   -0.004509   -0.000286
  (g-gl).g = 0.192E-02      g.g   = 0.172E-02  gl.gl    = 0.318E-02
 g(Force)  = 0.172E-02   g(Stress)= 0.000E+00 ortho     =-0.899E-04
 gamma     =   0.60520
 trial     =   2.70457
 opt step  =   2.90930  (harmonic =   2.88759) maximal distance =0.01960415
 next E    =  -191.255537   (d E  =  -0.00234)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0072
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1955: real time      0.1955
     LOOP+:  cpu time     62.3379: real time     62.5402


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0211
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9344: real time      1.9369
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0055: real time      2.0080

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1182158E-03  (-0.1671884E-02)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5024293 magnetization 

 Broyden mixing:
  rms(total) = 0.71541E-02    rms(broyden)= 0.71524E-02
  rms(prec ) = 0.76309E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.68291461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32687330
  PAW double counting   =     19658.49016951   -19326.84502773
  entropy T*S    EENTRO =        -0.47813455
  eigenvalues    EBANDS =     -2265.87669645
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25541182 eV

  energy without entropy =     -190.77727727  energy(sigma->0) =     -191.09603364


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7822: real time      2.7826
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8535: real time      2.8547

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1296175E-02  (-0.6770075E-03)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5179191 magnetization 

 Broyden mixing:
  rms(total) = 0.86706E-01    rms(broyden)= 0.86697E-01
  rms(prec ) = 0.12268E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0350
  0.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.66405286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32702345
  PAW double counting   =     19658.36722373   -19326.72392429
  entropy T*S    EENTRO =        -0.46912766
  eigenvalues    EBANDS =     -2265.90416908
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25670800 eV

  energy without entropy =     -190.78758034  energy(sigma->0) =     -191.10033211


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0197: real time      0.0197
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.8596: real time      2.8599
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0443: real time      0.0443
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9295: real time      2.9298

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.1111746E-02  (-0.6711524E-03)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.4959955 magnetization 

 Broyden mixing:
  rms(total) = 0.22972E-01    rms(broyden)= 0.22937E-01
  rms(prec ) = 0.32178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0862
  0.1463  0.0261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.69917473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32695044
  PAW double counting   =     19658.35841389   -19326.71464142
  entropy T*S    EENTRO =        -0.48074122
  eigenvalues    EBANDS =     -2265.85672192
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25559625 eV

  energy without entropy =     -190.77485503  energy(sigma->0) =     -191.09534918


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.6071: real time      2.6074
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.6766: real time      2.6770

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.1604753E-03  (-0.3515834E-03)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5048975 magnetization 

 Broyden mixing:
  rms(total) = 0.38401E-01    rms(broyden)= 0.38392E-01
  rms(prec ) = 0.53147E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1779
  0.4722  0.0378  0.0236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.71898844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32702883
  PAW double counting   =     19658.35851312   -19326.71522461
  entropy T*S    EENTRO =        -0.47655362
  eigenvalues    EBANDS =     -2265.84085072
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25575673 eV

  energy without entropy =     -190.77920311  energy(sigma->0) =     -191.09690552


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4015: real time      2.4016
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.4711: real time      2.4712

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.8339647E-03  (-0.7129674E-03)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5092432 magnetization 

 Broyden mixing:
  rms(total) = 0.89624E-01    rms(broyden)= 0.89613E-01
  rms(prec ) = 0.12766E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2108
  0.7543  0.0456  0.0253  0.0180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.72013578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32718559
  PAW double counting   =     19658.35378012   -19326.71219032
  entropy T*S    EENTRO =        -0.47444499
  eigenvalues    EBANDS =     -2265.84110402
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25659069 eV

  energy without entropy =     -190.78214571  energy(sigma->0) =     -191.09844237


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0200
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2560: real time      2.2563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.3257: real time      2.3260

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) : 0.9614174E-03  (-0.5002779E-03)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5039648 magnetization 

 Broyden mixing:
  rms(total) = 0.22191E-01    rms(broyden)= 0.22164E-01
  rms(prec ) = 0.29368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1816
  0.7720  0.0465  0.0465  0.0254  0.0177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.71645333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32732529
  PAW double counting   =     19658.33781860   -19326.69732289
  entropy T*S    EENTRO =        -0.47726829
  eigenvalues    EBANDS =     -2265.84004736
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25562928 eV

  energy without entropy =     -190.77836099  energy(sigma->0) =     -191.09653985


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0199
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.9534: real time      1.9538
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.0245: real time      2.0249

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.7676826E-04  (-0.1025532E-03)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5045471 magnetization 

 Broyden mixing:
  rms(total) = 0.11468E-01    rms(broyden)= 0.11460E-01
  rms(prec ) = 0.15326E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1661
  0.7573  0.1088  0.0504  0.0374  0.0251  0.0174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.72517181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32729855
  PAW double counting   =     19658.33449021   -19326.69408778
  entropy T*S    EENTRO =        -0.47793335
  eigenvalues    EBANDS =     -2265.83046705
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25555251 eV

  energy without entropy =     -190.77761916  energy(sigma->0) =     -191.09624139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7482: real time      1.7483
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8185: real time      1.8186

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1864302E-04  (-0.5768391E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5050079 magnetization 

 Broyden mixing:
  rms(total) = 0.14137E-01    rms(broyden)= 0.14132E-01
  rms(prec ) = 0.18561E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1757
  0.6505  0.4069  0.0483  0.0483  0.0174  0.0251  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.71897412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32725965
  PAW double counting   =     19658.32703791   -19326.68637456
  entropy T*S    EENTRO =        -0.47742953
  eigenvalues    EBANDS =     -2265.83740921
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25557115 eV

  energy without entropy =     -190.77814162  energy(sigma->0) =     -191.09642798


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.7912: real time      1.7913
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0445
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.8628: real time      1.8629

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3525057E-04  (-0.6182230E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5034338 magnetization 

 Broyden mixing:
  rms(total) = 0.20751E-01    rms(broyden)= 0.20747E-01
  rms(prec ) = 0.27033E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1921
  0.6600  0.6600  0.0530  0.0530  0.0395  0.0174  0.0252  0.0285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.70566731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32705122
  PAW double counting   =     19658.30432473   -19326.66301254
  entropy T*S    EENTRO =        -0.47782491
  eigenvalues    EBANDS =     -2265.85079629
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25560640 eV

  energy without entropy =     -190.77778149  energy(sigma->0) =     -191.09633143


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7892: real time      1.7918
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.8604: real time      1.8630

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.5552595E-04  (-0.3956969E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5021813 magnetization 

 Broyden mixing:
  rms(total) = 0.96129E-02    rms(broyden)= 0.96076E-02
  rms(prec ) = 0.12743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1835
  0.6877  0.6877  0.0619  0.0619  0.0453  0.0174  0.0369  0.0251  0.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.69733740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32689342
  PAW double counting   =     19658.28597317   -19326.64397058
  entropy T*S    EENTRO =        -0.47824727
  eigenvalues    EBANDS =     -2265.85918093
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25555088 eV

  energy without entropy =     -190.77730361  energy(sigma->0) =     -191.09613512


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0209
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6305: real time      1.6306
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7011: real time      1.7011

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1492175E-04  (-0.1662336E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5019527 magnetization 

 Broyden mixing:
  rms(total) = 0.59208E-02    rms(broyden)= 0.59177E-02
  rms(prec ) = 0.77849E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1848
  0.6867  0.6867  0.2060  0.0693  0.0473  0.0473  0.0174  0.0360  0.0251  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.69263969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32686429
  PAW double counting   =     19658.28127917   -19326.63925948
  entropy T*S    EENTRO =        -0.47817745
  eigenvalues    EBANDS =     -2265.86392149
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25553595 eV

  energy without entropy =     -190.77735850  energy(sigma->0) =     -191.09614347


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0204
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6290: real time      1.6291
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0445: real time      0.0445
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7001: real time      1.7002

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1108376E-04  (-0.1337026E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5027738 magnetization 

 Broyden mixing:
  rms(total) = 0.10789E-01    rms(broyden)= 0.10787E-01
  rms(prec ) = 0.14348E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2294
  0.8558  0.8558  0.5097  0.0657  0.0500  0.0500  0.0174  0.0371  0.0307  0.0250
  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.69614676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32685190
  PAW double counting   =     19658.27700712   -19326.63507973
  entropy T*S    EENTRO =        -0.47803525
  eigenvalues    EBANDS =     -2265.86046303
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25554704 eV

  energy without entropy =     -190.77751179  energy(sigma->0) =     -191.09620195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6300: real time      1.6303
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7000: real time      1.7004

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1085761E-04  (-0.1112054E-04)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5026244 magnetization 

 Broyden mixing:
  rms(total) = 0.60703E-02    rms(broyden)= 0.60674E-02
  rms(prec ) = 0.78800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2264
  0.9141  0.9141  0.5151  0.0718  0.0618  0.0587  0.0477  0.0174  0.0368  0.0292
  0.0253  0.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.69673054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32681191
  PAW double counting   =     19658.26290075   -19326.62135793
  entropy T*S    EENTRO =        -0.47788121
  eigenvalues    EBANDS =     -2265.85959787
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25553618 eV

  energy without entropy =     -190.77765497  energy(sigma->0) =     -191.09624244


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.6312: real time      1.6315
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6573: real time      1.6575

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.6173246E-05  (-0.6329594E-05)
 number of electron     252.0000005 magnetization 
 augmentation part      -28.5026244 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4724.36257250
  -Hartree energ DENC   =    -12074.69361075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32678986
  PAW double counting   =     19658.25888976   -19326.61742927
  entropy T*S    EENTRO =        -0.47789849
  eigenvalues    EBANDS =     -2265.86258983
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25553001 eV

  energy without entropy =     -190.77763152  energy(sigma->0) =     -191.09623051


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8574       2 -81.8498       3 -81.8172       4 -81.8577       5 -81.8507
       6 -81.8178       7 -81.7547       8 -81.7590       9 -81.8371      10 -81.7551
      11 -81.7597      12 -81.8377      13 -88.5361      14 -88.5884      15 -89.6563
      16 -88.5350      17 -88.5854      18 -89.6554      19 -88.4951      20 -88.6289
      21 -89.5476      22 -88.5048      23 -88.6340      24 -89.5486      25 -89.1544
      26 -88.9375      27 -88.7668      28 -89.1498      29 -88.9356      30 -88.7656
 
 
 
 E-fermi :   2.6037     XC(G=0):  -6.7748     alpha+bet : -7.7536

 Fermi energy:         2.6036592417

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6141      2.00000
      2     -32.6087      2.00000
      3     -32.5978      2.00000
      4     -32.5702      2.00000
      5     -32.4950      2.00000
      6     -32.4938      2.00000
      7     -32.3363      2.00000
      8     -32.3128      2.00000
      9     -32.3094      2.00000
     10     -32.2998      2.00000
     11     -32.2338      2.00000
     12     -32.1921      2.00000
     13     -16.0781      2.00000
     14     -15.9952      2.00000
     15     -15.9680      2.00000
     16     -15.9142      2.00000
     17     -15.7653      2.00000
     18     -15.7235      2.00000
     19     -15.7200      2.00000
     20     -15.6966      2.00000
     21     -15.6535      2.00000
     22     -15.6484      2.00000
     23     -15.6149      2.00000
     24     -15.5682      2.00000
     25     -15.5441      2.00000
     26     -15.5198      2.00000
     27     -15.4953      2.00000
     28     -15.4394      2.00000
     29     -15.4140      2.00000
     30     -15.4118      2.00000
     31     -15.3938      2.00000
     32     -15.3850      2.00000
     33     -15.3062      2.00000
     34     -15.3042      2.00000
     35     -15.2887      2.00000
     36     -15.2682      2.00000
     37     -15.2406      2.00000
     38     -15.2278      2.00000
     39     -15.2149      2.00000
     40     -15.2060      2.00000
     41     -15.1774      2.00000
     42     -15.1626      2.00000
     43     -15.1567      2.00000
     44     -15.0912      2.00000
     45     -15.0394      2.00000
     46     -14.9903      2.00000
     47     -14.9900      2.00000
     48     -14.8407      2.00000
     49     -10.5773      2.00000
     50     -10.3822      2.00000
     51     -10.2747      2.00000
     52     -10.2110      2.00000
     53      -9.9938      2.00000
     54      -9.8750      2.00000
     55      -9.7042      2.00000
     56      -9.6739      2.00000
     57      -9.6540      2.00000
     58      -9.5415      2.00000
     59      -9.5063      2.00000
     60      -9.2886      2.00000
     61      -9.2755      2.00000
     62      -9.2589      2.00000
     63      -9.1125      2.00000
     64      -9.0982      2.00000
     65      -8.8994      2.00000
     66      -8.8490      2.00000
     67      -2.4648      2.00000
     68      -2.4507      2.00000
     69      -2.2657      2.00000
     70      -2.1753      2.00000
     71      -2.0834      2.00000
     72      -1.9233      2.00000
     73      -1.7885      2.00000
     74      -1.7288      2.00000
     75      -1.6965      2.00000
     76      -1.6370      2.00000
     77      -1.4823      2.00000
     78      -1.4526      2.00000
     79      -1.3229      2.00000
     80      -1.1591      2.00000
     81      -1.1547      2.00000
     82      -1.1148      2.00000
     83      -1.0958      2.00000
     84      -0.9993      2.00000
     85      -0.9464      2.00000
     86      -0.9388      2.00000
     87      -0.8165      2.00000
     88      -0.7329      2.00000
     89      -0.7272      2.00000
     90      -0.6970      2.00000
     91      -0.6282      2.00000
     92      -0.5850      2.00000
     93      -0.5192      2.00000
     94      -0.4510      2.00000
     95      -0.4222      2.00000
     96      -0.3965      2.00000
     97      -0.3347      2.00000
     98      -0.2111      2.00000
     99      -0.1975      2.00000
    100      -0.1526      2.00000
    101      -0.1081      2.00000
    102      -0.0870      2.00000
    103       0.0666      2.00000
    104       0.1093      2.00000
    105       0.1345      2.00000
    106       0.1499      2.00000
    107       0.1773      2.00000
    108       0.1878      2.00000
    109       0.2357      2.00000
    110       0.2554      2.00000
    111       0.3382      2.00000
    112       0.3808      2.00000
    113       0.4490      2.00000
    114       0.4852      2.00000
    115       0.5469      2.00000
    116       0.6355      2.00000
    117       0.7927      2.00000
    118       0.8232      2.00000
    119       1.1936      2.00000
    120       1.2659      2.00000
    121       2.2904      2.04924
    122       2.5517      1.42333
    123       2.5551      1.39787
    124       2.5996      1.03420
    125       2.6090      0.95480
    126       2.6433      0.67151
    127       2.6588      0.55274
    128       2.6611      0.53569
    129       2.6639      0.51505
    130       2.6679      0.48605
    131       2.6944      0.31257
    132       2.7009      0.27531
    133       2.7024      0.26684
    134       2.7072      0.24056
    135       2.7087      0.23296
    136       2.7141      0.20511
    137       2.7214      0.17014
    138       2.7239      0.15873
    139       2.7314      0.12665
    140       2.7327      0.12144
    141       2.7433      0.08133
    142       2.7447      0.07680
    143       2.7500      0.05907
    144       2.7554      0.04244
    145       2.7592      0.03174
    146       2.7653      0.01571
    147       2.7685      0.00802
    148       2.7713      0.00155
    149       2.7781     -0.01259
    150       2.7813     -0.01858
    151       2.7873     -0.02882
    152       2.7881     -0.03006

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6124      2.00000
      2     -32.6089      2.00000
      3     -32.5948      2.00000
      4     -32.5749      2.00000
      5     -32.4950      2.00000
      6     -32.4939      2.00000
      7     -32.3318      2.00000
      8     -32.3143      2.00000
      9     -32.3093      2.00000
     10     -32.3035      2.00000
     11     -32.2278      2.00000
     12     -32.1984      2.00000
     13     -16.0646      2.00000
     14     -16.0077      2.00000
     15     -15.9555      2.00000
     16     -15.9257      2.00000
     17     -15.7491      2.00000
     18     -15.7091      2.00000
     19     -15.6999      2.00000
     20     -15.6928      2.00000
     21     -15.6528      2.00000
     22     -15.6021      2.00000
     23     -15.5794      2.00000
     24     -15.5746      2.00000
     25     -15.5423      2.00000
     26     -15.5233      2.00000
     27     -15.5033      2.00000
     28     -15.4384      2.00000
     29     -15.4174      2.00000
     30     -15.4132      2.00000
     31     -15.3870      2.00000
     32     -15.3723      2.00000
     33     -15.3269      2.00000
     34     -15.3053      2.00000
     35     -15.2789      2.00000
     36     -15.2666      2.00000
     37     -15.2403      2.00000
     38     -15.2387      2.00000
     39     -15.2226      2.00000
     40     -15.2212      2.00000
     41     -15.1943      2.00000
     42     -15.1697      2.00000
     43     -15.1337      2.00000
     44     -15.1031      2.00000
     45     -15.0650      2.00000
     46     -15.0252      2.00000
     47     -14.9902      2.00000
     48     -14.8994      2.00000
     49     -10.5065      2.00000
     50     -10.3765      2.00000
     51     -10.2542      2.00000
     52     -10.2119      2.00000
     53      -9.9707      2.00000
     54      -9.8865      2.00000
     55      -9.6841      2.00000
     56      -9.6628      2.00000
     57      -9.6557      2.00000
     58      -9.5247      2.00000
     59      -9.4606      2.00000
     60      -9.3194      2.00000
     61      -9.2780      2.00000
     62      -9.2717      2.00000
     63      -9.1451      2.00000
     64      -9.1311      2.00000
     65      -8.9183      2.00000
     66      -8.8834      2.00000
     67      -2.5264      2.00000
     68      -2.4654      2.00000
     69      -2.1904      2.00000
     70      -2.1550      2.00000
     71      -2.0764      2.00000
     72      -1.8893      2.00000
     73      -1.8463      2.00000
     74      -1.7779      2.00000
     75      -1.6839      2.00000
     76      -1.6444      2.00000
     77      -1.4919      2.00000
     78      -1.4509      2.00000
     79      -1.2995      2.00000
     80      -1.2618      2.00000
     81      -1.1754      2.00000
     82      -1.1445      2.00000
     83      -1.1244      2.00000
     84      -1.0648      2.00000
     85      -0.9402      2.00000
     86      -0.8712      2.00000
     87      -0.7767      2.00000
     88      -0.7589      2.00000
     89      -0.7101      2.00000
     90      -0.7066      2.00000
     91      -0.6462      2.00000
     92      -0.6280      2.00000
     93      -0.5307      2.00000
     94      -0.4955      2.00000
     95      -0.3835      2.00000
     96      -0.3713      2.00000
     97      -0.2939      2.00000
     98      -0.2276      2.00000
     99      -0.1880      2.00000
    100      -0.1511      2.00000
    101      -0.0728      2.00000
    102      -0.0700      2.00000
    103       0.0028      2.00000
    104       0.0208      2.00000
    105       0.0865      2.00000
    106       0.1293      2.00000
    107       0.1392      2.00000
    108       0.1992      2.00000
    109       0.2311      2.00000
    110       0.2985      2.00000
    111       0.3271      2.00000
    112       0.4295      2.00000
    113       0.4983      2.00000
    114       0.5569      2.00000
    115       0.6788      2.00000
    116       0.7017      2.00000
    117       0.7818      2.00000
    118       0.8698      2.00000
    119       1.1464      2.00000
    120       1.2237      2.00000
    121       2.3910      2.06100
    122       2.5333      1.55651
    123       2.5499      1.43719
    124       2.6175      0.88284
    125       2.6183      0.87683
    126       2.6407      0.69257
    127       2.6532      0.59466
    128       2.6579      0.55910
    129       2.6608      0.53789
    130       2.6778      0.41802
    131       2.6917      0.32911
    132       2.6965      0.30058
    133       2.7059      0.24743
    134       2.7067      0.24345
    135       2.7130      0.21052
    136       2.7134      0.20879
    137       2.7209      0.17275
    138       2.7274      0.14364
    139       2.7279      0.14122
    140       2.7313      0.12714
    141       2.7419      0.08658
    142       2.7434      0.08130
    143       2.7484      0.06425
    144       2.7529      0.04993
    145       2.7554      0.04271
    146       2.7571      0.03757
    147       2.7662      0.01356
    148       2.7703      0.00390
    149       2.7741     -0.00445
    150       2.7748     -0.00592
    151       2.7791     -0.01446
    152       2.7913     -0.03499

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6105      2.00000
      2     -32.6093      2.00000
      3     -32.5856      2.00000
      4     -32.5853      2.00000
      5     -32.4949      2.00000
      6     -32.4938      2.00000
      7     -32.3217      2.00000
      8     -32.3211      2.00000
      9     -32.3083      2.00000
     10     -32.3078      2.00000
     11     -32.2132      2.00000
     12     -32.2131      2.00000
     13     -16.0363      2.00000
     14     -16.0356      2.00000
     15     -15.9394      2.00000
     16     -15.9383      2.00000
     17     -15.7214      2.00000
     18     -15.7199      2.00000
     19     -15.6775      2.00000
     20     -15.6761      2.00000
     21     -15.6096      2.00000
     22     -15.6094      2.00000
     23     -15.5816      2.00000
     24     -15.5787      2.00000
     25     -15.5189      2.00000
     26     -15.5185      2.00000
     27     -15.4452      2.00000
     28     -15.4451      2.00000
     29     -15.4198      2.00000
     30     -15.4192      2.00000
     31     -15.3828      2.00000
     32     -15.3827      2.00000
     33     -15.3247      2.00000
     34     -15.3229      2.00000
     35     -15.2746      2.00000
     36     -15.2735      2.00000
     37     -15.2460      2.00000
     38     -15.2453      2.00000
     39     -15.2280      2.00000
     40     -15.2268      2.00000
     41     -15.1873      2.00000
     42     -15.1865      2.00000
     43     -15.1235      2.00000
     44     -15.1226      2.00000
     45     -15.0871      2.00000
     46     -15.0849      2.00000
     47     -14.9700      2.00000
     48     -14.9689      2.00000
     49     -10.4027      2.00000
     50     -10.4003      2.00000
     51     -10.2247      2.00000
     52     -10.2238      2.00000
     53      -9.9194      2.00000
     54      -9.9146      2.00000
     55      -9.6834      2.00000
     56      -9.6818      2.00000
     57      -9.5609      2.00000
     58      -9.5599      2.00000
     59      -9.3949      2.00000
     60      -9.3912      2.00000
     61      -9.2309      2.00000
     62      -9.2292      2.00000
     63      -9.2230      2.00000
     64      -9.2201      2.00000
     65      -8.9248      2.00000
     66      -8.9207      2.00000
     67      -2.5272      2.00000
     68      -2.5253      2.00000
     69      -2.1102      2.00000
     70      -2.1086      2.00000
     71      -2.0139      2.00000
     72      -2.0134      2.00000
     73      -1.8618      2.00000
     74      -1.8605      2.00000
     75      -1.6032      2.00000
     76      -1.6016      2.00000
     77      -1.5176      2.00000
     78      -1.5148      2.00000
     79      -1.3254      2.00000
     80      -1.3238      2.00000
     81      -1.1832      2.00000
     82      -1.1806      2.00000
     83      -1.0817      2.00000
     84      -1.0779      2.00000
     85      -0.9327      2.00000
     86      -0.9280      2.00000
     87      -0.8412      2.00000
     88      -0.8402      2.00000
     89      -0.6840      2.00000
     90      -0.6828      2.00000
     91      -0.6065      2.00000
     92      -0.6046      2.00000
     93      -0.4931      2.00000
     94      -0.4883      2.00000
     95      -0.3687      2.00000
     96      -0.3672      2.00000
     97      -0.2806      2.00000
     98      -0.2794      2.00000
     99      -0.1613      2.00000
    100      -0.1575      2.00000
    101      -0.0717      2.00000
    102      -0.0691      2.00000
    103      -0.0049      2.00000
    104      -0.0028      2.00000
    105       0.0720      2.00000
    106       0.0755      2.00000
    107       0.1732      2.00000
    108       0.1750      2.00000
    109       0.2520      2.00000
    110       0.2530      2.00000
    111       0.4139      2.00000
    112       0.4162      2.00000
    113       0.5746      2.00000
    114       0.5748      2.00000
    115       0.7424      2.00000
    116       0.7503      2.00000
    117       0.8542      2.00000
    118       0.8574      2.00000
    119       1.1481      2.00000
    120       1.1547      2.00000
    121       2.4956      1.78290
    122       2.4962      1.77985
    123       2.5897      1.11744
    124       2.5899      1.11595
    125       2.6346      0.74174
    126       2.6349      0.73930
    127       2.6532      0.59480
    128       2.6534      0.59341
    129       2.6711      0.46332
    130       2.6717      0.45977
    131       2.6839      0.37771
    132       2.6841      0.37643
    133       2.7016      0.27117
    134       2.7019      0.26959
    135       2.7072      0.24050
    136       2.7075      0.23915
    137       2.7270      0.14532
    138       2.7272      0.14451
    139       2.7340      0.11642
    140       2.7344      0.11479
    141       2.7431      0.08233
    142       2.7432      0.08187
    143       2.7468      0.06964
    144       2.7471      0.06846
    145       2.7582      0.03459
    146       2.7582      0.03453
    147       2.7639      0.01930
    148       2.7640      0.01906
    149       2.7688      0.00723
    150       2.7690      0.00675
    151       2.7814     -0.01883
    152       2.7816     -0.01910

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6140      2.00000
      2     -32.6087      2.00000
      3     -32.5978      2.00000
      4     -32.5703      2.00000
      5     -32.4950      2.00000
      6     -32.4939      2.00000
      7     -32.3362      2.00000
      8     -32.3129      2.00000
      9     -32.3092      2.00000
     10     -32.2999      2.00000
     11     -32.2339      2.00000
     12     -32.1921      2.00000
     13     -16.0783      2.00000
     14     -15.9948      2.00000
     15     -15.9673      2.00000
     16     -15.9135      2.00000
     17     -15.7423      2.00000
     18     -15.7372      2.00000
     19     -15.7142      2.00000
     20     -15.7001      2.00000
     21     -15.6878      2.00000
     22     -15.6338      2.00000
     23     -15.6287      2.00000
     24     -15.5811      2.00000
     25     -15.5051      2.00000
     26     -15.5033      2.00000
     27     -15.4808      2.00000
     28     -15.4506      2.00000
     29     -15.4367      2.00000
     30     -15.4120      2.00000
     31     -15.4081      2.00000
     32     -15.3914      2.00000
     33     -15.3304      2.00000
     34     -15.2836      2.00000
     35     -15.2762      2.00000
     36     -15.2660      2.00000
     37     -15.2341      2.00000
     38     -15.2306      2.00000
     39     -15.2152      2.00000
     40     -15.2069      2.00000
     41     -15.1768      2.00000
     42     -15.1625      2.00000
     43     -15.1350      2.00000
     44     -15.0976      2.00000
     45     -15.0199      2.00000
     46     -15.0109      2.00000
     47     -15.0007      2.00000
     48     -14.8408      2.00000
     49     -10.5472      2.00000
     50     -10.4131      2.00000
     51     -10.2832      2.00000
     52     -10.2084      2.00000
     53     -10.0032      2.00000
     54      -9.8645      2.00000
     55      -9.7436      2.00000
     56      -9.6799      2.00000
     57      -9.5996      2.00000
     58      -9.5606      2.00000
     59      -9.4564      2.00000
     60      -9.3199      2.00000
     61      -9.2780      2.00000
     62      -9.2526      2.00000
     63      -9.1321      2.00000
     64      -9.0838      2.00000
     65      -8.8929      2.00000
     66      -8.8568      2.00000
     67      -2.4659      2.00000
     68      -2.4529      2.00000
     69      -2.2552      2.00000
     70      -2.1749      2.00000
     71      -2.0593      2.00000
     72      -1.9367      2.00000
     73      -1.8022      2.00000
     74      -1.7959      2.00000
     75      -1.6360      2.00000
     76      -1.5444      2.00000
     77      -1.4808      2.00000
     78      -1.3917      2.00000
     79      -1.3617      2.00000
     80      -1.3262      2.00000
     81      -1.1424      2.00000
     82      -1.0954      2.00000
     83      -1.0826      2.00000
     84      -1.0653      2.00000
     85      -1.0101      2.00000
     86      -0.9564      2.00000
     87      -0.7867      2.00000
     88      -0.7702      2.00000
     89      -0.7112      2.00000
     90      -0.6278      2.00000
     91      -0.6207      2.00000
     92      -0.6098      2.00000
     93      -0.5084      2.00000
     94      -0.4925      2.00000
     95      -0.3448      2.00000
     96      -0.3339      2.00000
     97      -0.2885      2.00000
     98      -0.2405      2.00000
     99      -0.1869      2.00000
    100      -0.1383      2.00000
    101      -0.0933      2.00000
    102       0.0128      2.00000
    103       0.0157      2.00000
    104       0.0611      2.00000
    105       0.1160      2.00000
    106       0.1240      2.00000
    107       0.2087      2.00000
    108       0.2243      2.00000
    109       0.2273      2.00000
    110       0.2693      2.00000
    111       0.2809      2.00000
    112       0.2959      2.00000
    113       0.4441      2.00000
    114       0.5115      2.00000
    115       0.5540      2.00000
    116       0.6675      2.00000
    117       0.7980      2.00000
    118       0.8120      2.00000
    119       1.2101      2.00000
    120       1.2327      2.00000
    121       2.2902      2.04917
    122       2.5506      1.43175
    123       2.5512      1.42726
    124       2.6007      1.02488
    125       2.6116      0.93281
    126       2.6501      0.61854
    127       2.6583      0.55587
    128       2.6591      0.54985
    129       2.6663      0.49785
    130       2.6846      0.37305
    131       2.6869      0.35854
    132       2.6963      0.30146
    133       2.7020      0.26912
    134       2.7030      0.26323
    135       2.7131      0.20999
    136       2.7179      0.18683
    137       2.7213      0.17054
    138       2.7228      0.16363
    139       2.7301      0.13222
    140       2.7393      0.09608
    141       2.7399      0.09364
    142       2.7433      0.08162
    143       2.7488      0.06305
    144       2.7529      0.04995
    145       2.7579      0.03533
    146       2.7651      0.01625
    147       2.7692      0.00650
    148       2.7733     -0.00267
    149       2.7786     -0.01355
    150       2.7827     -0.02104
    151       2.7838     -0.02304
    152       2.7916     -0.03542

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6123      2.00000
      2     -32.6089      2.00000
      3     -32.5948      2.00000
      4     -32.5749      2.00000
      5     -32.4950      2.00000
      6     -32.4938      2.00000
      7     -32.3318      2.00000
      8     -32.3143      2.00000
      9     -32.3092      2.00000
     10     -32.3035      2.00000
     11     -32.2278      2.00000
     12     -32.1983      2.00000
     13     -16.0647      2.00000
     14     -16.0077      2.00000
     15     -15.9544      2.00000
     16     -15.9255      2.00000
     17     -15.7332      2.00000
     18     -15.7277      2.00000
     19     -15.7024      2.00000
     20     -15.6778      2.00000
     21     -15.6435      2.00000
     22     -15.6304      2.00000
     23     -15.6002      2.00000
     24     -15.5714      2.00000
     25     -15.5474      2.00000
     26     -15.5025      2.00000
     27     -15.4864      2.00000
     28     -15.4307      2.00000
     29     -15.4239      2.00000
     30     -15.4092      2.00000
     31     -15.4084      2.00000
     32     -15.3749      2.00000
     33     -15.3200      2.00000
     34     -15.3174      2.00000
     35     -15.2730      2.00000
     36     -15.2609      2.00000
     37     -15.2412      2.00000
     38     -15.2357      2.00000
     39     -15.2208      2.00000
     40     -15.2124      2.00000
     41     -15.1937      2.00000
     42     -15.1756      2.00000
     43     -15.1183      2.00000
     44     -15.1081      2.00000
     45     -15.0581      2.00000
     46     -15.0411      2.00000
     47     -14.9943      2.00000
     48     -14.8992      2.00000
     49     -10.4868      2.00000
     50     -10.3934      2.00000
     51     -10.2589      2.00000
     52     -10.2103      2.00000
     53      -9.9778      2.00000
     54      -9.8914      2.00000
     55      -9.7049      2.00000
     56      -9.6745      2.00000
     57      -9.6018      2.00000
     58      -9.5485      2.00000
     59      -9.4001      2.00000
     60      -9.3566      2.00000
     61      -9.2949      2.00000
     62      -9.2625      2.00000
     63      -9.1600      2.00000
     64      -9.1129      2.00000
     65      -8.9156      2.00000
     66      -8.8900      2.00000
     67      -2.5200      2.00000
     68      -2.4737      2.00000
     69      -2.1771      2.00000
     70      -2.1583      2.00000
     71      -2.0641      2.00000
     72      -1.8964      2.00000
     73      -1.8500      2.00000
     74      -1.8337      2.00000
     75      -1.6859      2.00000
     76      -1.5605      2.00000
     77      -1.4958      2.00000
     78      -1.3911      2.00000
     79      -1.3132      2.00000
     80      -1.3114      2.00000
     81      -1.2176      2.00000
     82      -1.1878      2.00000
     83      -1.0400      2.00000
     84      -1.0105      2.00000
     85      -1.0018      2.00000
     86      -0.9628      2.00000
     87      -0.8226      2.00000
     88      -0.7547      2.00000
     89      -0.7190      2.00000
     90      -0.6752      2.00000
     91      -0.6263      2.00000
     92      -0.6146      2.00000
     93      -0.5128      2.00000
     94      -0.4993      2.00000
     95      -0.3437      2.00000
     96      -0.3163      2.00000
     97      -0.2891      2.00000
     98      -0.2501      2.00000
     99      -0.1754      2.00000
    100      -0.1640      2.00000
    101      -0.1496      2.00000
    102      -0.0625      2.00000
    103       0.0283      2.00000
    104       0.0649      2.00000
    105       0.0766      2.00000
    106       0.1259      2.00000
    107       0.1756      2.00000
    108       0.2193      2.00000
    109       0.2694      2.00000
    110       0.2878      2.00000
    111       0.3228      2.00000
    112       0.3655      2.00000
    113       0.4895      2.00000
    114       0.4953      2.00000
    115       0.6844      2.00000
    116       0.7069      2.00000
    117       0.7848      2.00000
    118       0.8660      2.00000
    119       1.1756      2.00000
    120       1.2186      2.00000
    121       2.3917      2.06057
    122       2.5357      1.53986
    123       2.5479      1.45192
    124       2.6121      0.92906
    125       2.6196      0.86525
    126       2.6404      0.69472
    127       2.6548      0.58247
    128       2.6624      0.52589
    129       2.6637      0.51646
    130       2.6871      0.35752
    131       2.6889      0.34636
    132       2.6963      0.30180
    133       2.7012      0.27319
    134       2.7109      0.22146
    135       2.7112      0.22000
    136       2.7142      0.20482
    137       2.7200      0.17658
    138       2.7277      0.14233
    139       2.7294      0.13496
    140       2.7371      0.10412
    141       2.7384      0.09942
    142       2.7448      0.07638
    143       2.7482      0.06479
    144       2.7513      0.05512
    145       2.7544      0.04564
    146       2.7599      0.02985
    147       2.7649      0.01686
    148       2.7657      0.01473
    149       2.7725     -0.00093
    150       2.7778     -0.01189
    151       2.7822     -0.02017
    152       2.7874     -0.02900

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6104      2.00000
      2     -32.6093      2.00000
      3     -32.5856      2.00000
      4     -32.5853      2.00000
      5     -32.4949      2.00000
      6     -32.4938      2.00000
      7     -32.3217      2.00000
      8     -32.3211      2.00000
      9     -32.3083      2.00000
     10     -32.3078      2.00000
     11     -32.2132      2.00000
     12     -32.2130      2.00000
     13     -16.0362      2.00000
     14     -16.0355      2.00000
     15     -15.9390      2.00000
     16     -15.9379      2.00000
     17     -15.7194      2.00000
     18     -15.7177      2.00000
     19     -15.6742      2.00000
     20     -15.6725      2.00000
     21     -15.6154      2.00000
     22     -15.6147      2.00000
     23     -15.5799      2.00000
     24     -15.5773      2.00000
     25     -15.5346      2.00000
     26     -15.5337      2.00000
     27     -15.4365      2.00000
     28     -15.4356      2.00000
     29     -15.4205      2.00000
     30     -15.4200      2.00000
     31     -15.3853      2.00000
     32     -15.3849      2.00000
     33     -15.3090      2.00000
     34     -15.3065      2.00000
     35     -15.2761      2.00000
     36     -15.2741      2.00000
     37     -15.2471      2.00000
     38     -15.2465      2.00000
     39     -15.2293      2.00000
     40     -15.2284      2.00000
     41     -15.1929      2.00000
     42     -15.1916      2.00000
     43     -15.1185      2.00000
     44     -15.1180      2.00000
     45     -15.0900      2.00000
     46     -15.0880      2.00000
     47     -14.9717      2.00000
     48     -14.9706      2.00000
     49     -10.4014      2.00000
     50     -10.3989      2.00000
     51     -10.2251      2.00000
     52     -10.2242      2.00000
     53      -9.9235      2.00000
     54      -9.9188      2.00000
     55      -9.6833      2.00000
     56      -9.6817      2.00000
     57      -9.5557      2.00000
     58      -9.5547      2.00000
     59      -9.3860      2.00000
     60      -9.3826      2.00000
     61      -9.2765      2.00000
     62      -9.2759      2.00000
     63      -9.1836      2.00000
     64      -9.1824      2.00000
     65      -8.9280      2.00000
     66      -8.9238      2.00000
     67      -2.5274      2.00000
     68      -2.5256      2.00000
     69      -2.1294      2.00000
     70      -2.1280      2.00000
     71      -1.9978      2.00000
     72      -1.9974      2.00000
     73      -1.8533      2.00000
     74      -1.8520      2.00000
     75      -1.6343      2.00000
     76      -1.6334      2.00000
     77      -1.4516      2.00000
     78      -1.4512      2.00000
     79      -1.3509      2.00000
     80      -1.3489      2.00000
     81      -1.2098      2.00000
     82      -1.2079      2.00000
     83      -0.9858      2.00000
     84      -0.9848      2.00000
     85      -0.9575      2.00000
     86      -0.9557      2.00000
     87      -0.8930      2.00000
     88      -0.8915      2.00000
     89      -0.7652      2.00000
     90      -0.7637      2.00000
     91      -0.5566      2.00000
     92      -0.5548      2.00000
     93      -0.4513      2.00000
     94      -0.4449      2.00000
     95      -0.4057      2.00000
     96      -0.4047      2.00000
     97      -0.2250      2.00000
     98      -0.2222      2.00000
     99      -0.1811      2.00000
    100      -0.1786      2.00000
    101      -0.0845      2.00000
    102      -0.0807      2.00000
    103       0.0082      2.00000
    104       0.0115      2.00000
    105       0.0684      2.00000
    106       0.0718      2.00000
    107       0.1244      2.00000
    108       0.1274      2.00000
    109       0.3211      2.00000
    110       0.3226      2.00000
    111       0.4352      2.00000
    112       0.4382      2.00000
    113       0.5014      2.00000
    114       0.5039      2.00000
    115       0.7443      2.00000
    116       0.7518      2.00000
    117       0.8630      2.00000
    118       0.8660      2.00000
    119       1.1562      2.00000
    120       1.1625      2.00000
    121       2.4987      1.76694
    122       2.4991      1.76450
    123       2.5861      1.14761
    124       2.5863      1.14607
    125       2.6378      0.71529
    126       2.6383      0.71139
    127       2.6516      0.60718
    128       2.6519      0.60498
    129       2.6695      0.47458
    130       2.6701      0.47072
    131       2.6838      0.37842
    132       2.6841      0.37670
    133       2.7040      0.25787
    134       2.7042      0.25687
    135       2.7087      0.23294
    136       2.7091      0.23088
    137       2.7297      0.13386
    138       2.7298      0.13326
    139       2.7350      0.11247
    140       2.7354      0.11081
    141       2.7410      0.08962
    142       2.7414      0.08813
    143       2.7518      0.05338
    144       2.7521      0.05252
    145       2.7544      0.04558
    146       2.7544      0.04539
    147       2.7632      0.02119
    148       2.7632      0.02110
    149       2.7720      0.00013
    150       2.7722     -0.00038
    151       2.7829     -0.02152
    152       2.7830     -0.02170


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.369 -18.245   0.063  -0.121   0.050  -0.039   0.073  -0.030
-18.245   9.380  -0.030   0.058  -0.024   0.023  -0.045   0.018
  0.063  -0.030  13.394  -0.000   0.002  -6.387   0.001  -0.001
 -0.121   0.058  -0.000  13.386  -0.000   0.001  -6.369  -0.002
  0.050  -0.024   0.002  -0.000  13.383  -0.001  -0.002  -6.372
 -0.039   0.023  -6.387   0.001  -0.001  14.262   0.001   0.003
  0.073  -0.045   0.001  -6.369  -0.002   0.001  14.245   0.001
 -0.030   0.018  -0.001  -0.002  -6.372   0.003   0.001  14.245
  0.003   0.000   0.018  -0.001   0.018  -0.008   0.000  -0.010
  0.000   0.000  -0.037   0.020  -0.001   0.016  -0.010   0.000
 -0.000   0.000  -0.011  -0.047  -0.010   0.006   0.020   0.004
 -0.000   0.000  -0.001   0.015  -0.038   0.000  -0.007   0.017
 -0.004   0.001  -0.021  -0.001   0.015   0.011   0.000  -0.006
 -0.005  -0.000  -0.034   0.002  -0.036   0.017  -0.001   0.020
 -0.001  -0.001   0.070  -0.038   0.002  -0.035   0.021  -0.001
  0.002  -0.001   0.021   0.089   0.019  -0.012  -0.043  -0.009
 -0.000  -0.000   0.002  -0.029   0.072  -0.001   0.015  -0.036
  0.010  -0.002   0.040   0.001  -0.028  -0.022  -0.000   0.014
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.004   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.004  -0.009  -0.001  -0.001   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.004   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.004  -0.008  -0.001  -0.001   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.986  -0.035   0.004  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.000   0.001
 -0.035   0.578   0.016  -0.135   0.044  -0.003   0.024  -0.008  -0.017  -0.062  -0.079   0.027  -0.048  -0.004  -0.013  -0.012
  0.004   0.016   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.020  -0.079   0.012  -0.033   0.015  -0.001  -0.006   0.003
 -0.008  -0.135  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.032   0.016  -0.081   0.002   0.001  -0.004  -0.001  -0.006
  0.004   0.044  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.009  -0.031  -0.033  -0.074   0.035  -0.001  -0.003  -0.002
 -0.000  -0.003  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.021  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.000   0.012  -0.009   0.019   0.001  -0.001   0.002  -0.002   0.003
  0.002  -0.008   0.005  -0.002  -0.006  -0.001   0.000   0.006  -0.004   0.012   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.017   0.020  -0.032   0.009  -0.007   0.012  -0.004   0.359  -0.051   0.104   0.017   0.009   0.052  -0.009   0.018
  0.005  -0.062  -0.079   0.016  -0.031   0.021  -0.009   0.012  -0.051   0.352  -0.054   0.104   0.053  -0.009   0.052  -0.007
  0.013  -0.079   0.012  -0.081  -0.033  -0.005   0.019   0.011   0.104  -0.054   0.330   0.013   0.036   0.019  -0.008   0.045
 -0.004   0.027  -0.033   0.002  -0.074   0.012   0.001   0.018   0.017   0.104   0.013   0.299   0.062   0.001   0.017   0.003
  0.001  -0.048   0.015   0.001   0.035  -0.004  -0.001  -0.009   0.009   0.053   0.036   0.062   0.481   0.002   0.011   0.005
  0.002  -0.004  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.000  -0.013  -0.006  -0.001  -0.003   0.003  -0.002   0.002  -0.009   0.052  -0.008   0.017   0.011  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.007   0.045   0.003   0.005   0.003  -0.001   0.007
 -0.000   0.004  -0.004  -0.001  -0.005   0.002   0.000   0.003   0.001   0.017   0.003   0.044   0.011  -0.000   0.003   0.000
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.011   0.005   0.011   0.067   0.000   0.002   0.001
 -0.013   0.064  -0.028   0.027  -0.075   0.017  -0.013   0.011  -0.114   0.053  -0.149  -0.115  -0.259  -0.017   0.006  -0.022
  0.031  -0.415  -0.007  -0.016  -0.006   0.022  -0.032   0.001  -0.320   0.158  -0.139   0.045   0.073  -0.051   0.029  -0.021
 -0.006   0.229  -0.157  -0.033   0.074   0.022   0.019  -0.038   0.047  -0.354   0.073  -0.217  -0.252   0.009  -0.061   0.012
  0.000   0.116   0.029  -0.160  -0.021  -0.012   0.020  -0.000   0.170  -0.047  -0.095  -0.053  -0.052   0.026  -0.010  -0.015
  0.021  -0.183   0.078   0.054  -0.135  -0.039  -0.006   0.016  -0.038  -0.228   0.041  -0.335  -0.255  -0.003  -0.037   0.006
  0.003   0.065   0.063  -0.002   0.076  -0.031   0.007  -0.026   0.071  -0.271   0.001  -0.188  -0.237   0.011  -0.046   0.001
 -0.017  -0.026   0.127   0.037  -0.002  -0.028  -0.021   0.001  -0.193   0.203  -0.137   0.053   0.463  -0.033   0.035  -0.019
  0.013  -0.046   0.047  -0.031   0.087  -0.025   0.014  -0.015   0.169  -0.039   0.154   0.130   0.277   0.021  -0.004   0.024
 -0.035   0.449   0.010   0.008   0.001  -0.024   0.036   0.001   0.347  -0.191   0.161  -0.055  -0.073   0.057  -0.034   0.023
  0.007  -0.248   0.187   0.044  -0.089  -0.031  -0.023   0.043  -0.016   0.428  -0.117   0.252   0.258  -0.007   0.071  -0.016
 -0.000  -0.102  -0.032   0.177   0.027   0.013  -0.024  -0.001  -0.202   0.060   0.134   0.051   0.046  -0.030   0.012   0.020
 -0.023   0.209  -0.091  -0.057   0.154   0.043   0.006  -0.021   0.059   0.249  -0.083   0.384   0.291   0.005   0.041  -0.009
 -0.003  -0.067  -0.072   0.007  -0.089   0.033  -0.009   0.030  -0.060   0.327  -0.019   0.225   0.242  -0.011   0.053  -0.002
  0.018   0.024  -0.144  -0.043  -0.001   0.033   0.023  -0.000   0.244  -0.224   0.132  -0.041  -0.561   0.039  -0.039   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0446: real time      0.0446
    FORLOC:  cpu time      0.0021: real time      0.0021
    FORNL :  cpu time      0.7586: real time      0.7587
    STRESS:  cpu time      1.0800: real time      1.0800
    FORCOR:  cpu time      0.0204: real time      0.0204
    FORHAR:  cpu time      0.0062: real time      0.0062
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5128.32584  4714.13909-14566.87283     1.60792     0.25522   184.75751
  Hartree  9981.03939  9468.04130 -7374.12401     0.72089     0.20075    74.79319
  E(xc)   -1031.41759 -1030.91969 -1035.42683     0.00388     0.00186     0.64572
  Local  -20064.35038-19134.11430 17005.64921    -2.32812    -0.49367  -258.28768
  n-local  2083.75100  2082.77265  2097.23612    -0.02293     0.02061    -3.48133
  augment  -544.04492  -543.29427  -539.29809    -0.00275    -0.00972     0.13302
  Kinetic  3924.28920  3917.98806  3897.92194     0.05278    -0.06873     1.19716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.69679   -11.67652    -1.20385     0.03167    -0.09368    -0.24241
  in kB     -11.10626   -14.91152    -1.53738     0.04045    -0.11964    -0.30957
  external pressure =       -9.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.604E+02 -.129E+03 0.624E+03   0.580E+02 0.126E+03 -.618E+03   0.220E+01 0.340E+01 -.553E+01   0.302E-02 0.562E-02 -.417E-02
   -.859E+02 -.238E+03 -.606E+03   0.830E+02 0.236E+03 0.601E+03   0.292E+01 0.206E+01 0.536E+01   0.669E-02 0.282E-01 0.822E-02
   0.835E+02 -.162E+03 -.196E+02   -.815E+02 0.162E+03 0.158E+02   -.201E+01 -.624E+00 0.384E+01   -.654E-02 0.417E-02 -.127E-01
   -.598E+02 0.129E+03 0.624E+03   0.574E+02 -.126E+03 -.618E+03   0.218E+01 -.339E+01 -.552E+01   -.441E-02 0.102E-01 -.645E-03
   -.860E+02 0.237E+03 -.606E+03   0.831E+02 -.235E+03 0.601E+03   0.290E+01 -.203E+01 0.536E+01   -.660E-02 -.917E-02 0.347E-04
   0.835E+02 0.163E+03 -.198E+02   -.815E+02 -.164E+03 0.160E+02   -.202E+01 0.535E+00 0.380E+01   0.818E-02 -.101E-01 -.628E-02
   0.177E+02 -.248E+02 0.692E+03   -.168E+02 0.240E+02 -.686E+03   -.804E+00 0.267E+00 -.606E+01   0.908E-02 -.108E-01 -.341E-01
   -.105E+01 0.508E+02 -.564E+03   0.434E+00 -.486E+02 0.559E+03   0.604E+00 -.225E+01 0.497E+01   0.109E-01 0.386E-02 0.656E-02
   0.219E+02 0.132E+02 -.847E+02   -.218E+02 -.127E+02 0.815E+02   -.144E+00 -.503E+00 0.322E+01   0.392E-02 0.158E-01 0.427E-02
   0.183E+02 0.258E+02 0.692E+03   -.174E+02 -.250E+02 -.686E+03   -.825E+00 -.267E+00 -.606E+01   -.405E-02 -.588E-02 -.282E-01
   -.114E+01 -.496E+02 -.564E+03   0.516E+00 0.475E+02 0.559E+03   0.612E+00 0.217E+01 0.499E+01   0.420E-02 -.223E-01 -.591E-03
   0.210E+02 -.154E+02 -.856E+02   -.209E+02 0.149E+02 0.824E+02   -.125E+00 0.564E+00 0.314E+01   -.256E-02 -.727E-02 0.316E-02
   0.116E+02 -.515E+02 0.358E+03   -.106E+02 0.523E+02 -.357E+03   -.712E+00 -.115E+01 -.100E+01   0.930E-02 0.895E-03 0.330E-02
   0.153E+02 -.853E+02 -.342E+03   -.158E+02 0.845E+02 0.342E+03   0.528E+00 0.830E+00 0.241E+00   0.128E-01 -.613E-02 0.371E-02
   0.724E+01 -.573E+01 0.279E+02   -.747E+01 0.562E+01 -.276E+02   0.248E+00 0.159E+00 -.246E+00   -.170E-01 -.252E-01 -.339E-01
   0.123E+02 0.508E+02 0.358E+03   -.113E+02 -.515E+02 -.357E+03   -.744E+00 0.116E+01 -.100E+01   -.840E-02 -.172E-02 0.138E-02
   0.149E+02 0.849E+02 -.341E+03   -.155E+02 -.841E+02 0.341E+03   0.549E+00 -.849E+00 0.222E+00   -.136E-02 0.399E-02 0.927E-03
   0.729E+01 0.594E+01 0.271E+02   -.755E+01 -.582E+01 -.268E+02   0.246E+00 -.135E+00 -.289E+00   0.215E-01 0.181E-02 -.300E-01
   0.521E+02 0.525E+02 0.347E+03   -.531E+02 -.522E+02 -.346E+03   0.143E+01 0.231E+00 0.204E+00   0.284E-02 -.124E-01 -.657E-02
   0.108E+03 0.121E+03 -.375E+03   -.108E+03 -.121E+03 0.375E+03   -.540E+00 -.958E-01 -.226E+00   0.106E-01 -.116E-01 0.270E-02
   -.182E+02 0.646E+02 0.392E+02   0.186E+02 -.651E+02 -.397E+02   -.437E+00 0.503E+00 0.458E+00   0.896E-02 0.756E-02 -.522E-02
   0.520E+02 -.527E+02 0.347E+03   -.529E+02 0.523E+02 -.347E+03   0.143E+01 -.200E+00 0.148E+00   0.986E-02 0.136E-01 -.189E-01
   0.109E+03 -.121E+03 -.375E+03   -.108E+03 0.121E+03 0.375E+03   -.592E+00 0.105E+00 -.229E+00   0.744E-02 0.254E-01 0.184E-01
   -.183E+02 -.644E+02 0.398E+02   0.187E+02 0.649E+02 -.402E+02   -.437E+00 -.492E+00 0.453E+00   0.245E-01 0.165E-01 -.766E-02
   -.529E+02 -.740E+02 -.704E+02   0.528E+02 0.731E+02 0.705E+02   0.197E+00 0.846E+00 -.163E+00   -.282E-01 0.158E-01 0.685E-02
   -.226E+02 -.570E+02 0.317E+03   0.235E+02 0.578E+02 -.317E+03   -.144E+01 -.138E+01 -.145E+01   -.130E-01 -.213E-01 -.197E-01
   -.794E+02 -.816E+02 -.348E+03   0.789E+02 0.814E+02 0.348E+03   0.477E+00 0.109E+00 0.133E-01   -.154E-02 0.136E-01 0.179E-01
   -.529E+02 0.738E+02 -.694E+02   0.527E+02 -.730E+02 0.695E+02   0.198E+00 -.843E+00 -.125E+00   -.380E-02 -.729E-02 0.738E-02
   -.227E+02 0.574E+02 0.317E+03   0.236E+02 -.582E+02 -.317E+03   -.143E+01 0.139E+01 -.146E+01   -.141E-01 0.148E-01 -.145E-01
   -.792E+02 0.818E+02 -.347E+03   0.787E+02 -.817E+02 0.347E+03   0.474E+00 -.956E-01 0.725E-02   -.220E-01 -.144E-01 0.142E-01
 -----------------------------------------------------------------------------------------------
   -.495E+01 -.490E-01 -.695E+01   0.711E-13 -.284E-13 0.227E-12   0.492E+01 0.311E-01 0.707E+01   0.202E-01 0.163E-01 -.124E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.201865      0.764045      0.411485
      1.78337      4.20683      4.40841        -0.001141     -0.005414     -0.006418
      5.58447      3.18920      2.29978         0.000387     -0.039870      0.020112
      5.59290     10.85131      0.43811        -0.204868     -0.762273      0.409581
      5.50875     11.13141      4.40778        -0.019904      0.016035     -0.007005
      1.87023     12.15205      2.30182        -0.001691     -0.003706      0.000973
      0.94817      0.63679      0.43811         0.024075     -0.539124      0.520095
      0.68912      0.64770      4.24398        -0.005254     -0.008574     -0.026876
      6.37736      7.15257      2.26838        -0.010293     -0.003275     -0.014278
      4.66562     14.69641      0.43811         0.019566      0.538936      0.517749
      4.40917     14.69835      4.24078        -0.006857     -0.029389     -0.005165
      2.65917      8.17875      2.27338        -0.004451      0.024589     -0.036447
      1.06958      7.21918      0.43811         0.287280     -0.398926     -0.197424
      0.90709      6.74320      4.13459        -0.013195      0.012005     -0.000345
      6.20755      0.42550      2.29698        -0.000768      0.028109      0.015209
      4.78703      8.11402      0.43811         0.276404      0.400807     -0.201906
      4.62537      8.59816      4.13445        -0.008197     -0.017690     -0.008103
      2.48791     14.91282      2.30277         0.004173     -0.021691     -0.010821
      2.71433     10.43072      0.43811         0.499903      0.556306      0.241034
      3.09567     12.38048      4.98087         0.015675      0.009650      0.032387
      4.71543     12.61208      2.24466         0.009118      0.000506      0.000797
      6.43178      4.90248      0.43811         0.492292     -0.540743      0.217049
      6.80898      2.96028      4.98473         0.003447     -0.006418      0.027790
      0.99542      2.72321      2.24431         0.012214      0.009007      0.009011
      3.64649      5.28040      2.54145        -0.004360      0.029515     -0.013873
      3.75909      2.19525      0.43811        -0.570586     -0.563899     -0.937127
      3.09295      1.75865      5.09856        -0.006965      0.005982     -0.011161
      7.36753     10.05602      2.53557        -0.015080     -0.027540      0.004790
      0.04164     13.13795      0.43811        -0.563399      0.575083     -0.938174
     -0.62306     13.58237      5.09695        -0.005660     -0.002045     -0.012936
 -----------------------------------------------------------------------------------
    total drift:                               -0.003236     -0.001577     -0.007036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.25553001 eV

  energy  without entropy=     -190.77763152  energy(sigma->0) =     -191.09623051
 
 d Force = 0.1039312E-04[-0.850E-06, 0.216E-04]  d Energy = 0.4026268E-05 0.637E-05
 d Force = 0.3955135E+00[ 0.396E+00, 0.396E+00]  d Ewald  = 0.3955139E+00-0.357E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0251: real time      0.0251


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.69679      0.03167     -0.24241
      0.03167    -11.67652     -0.09368
     -0.24241     -0.09368     -1.20385
  FORCES: max atom, RMS     0.044658    0.021851
  FORCE total and by dimension    0.119682    0.039870
  Stress total and by dimension   14.613746   11.676516


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0071
    FEWALD:  cpu time      0.0004: real time      0.0004
    ORTHCH:  cpu time      0.1967: real time      0.1968
     LOOP+:  cpu time     31.7348: real time     31.7466


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0206: real time      0.0207
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.8895: real time      1.8913
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.9596: real time      1.9615

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4325276E-02  (-0.7686114E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5074305 magnetization 

 Broyden mixing:
  rms(total) = 0.47668E-01    rms(broyden)= 0.47662E-01
  rms(prec ) = 0.48371E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.82292492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32683210
  PAW double counting   =     19658.25131210   -19326.61003339
  entropy T*S    EENTRO =        -0.47533499
  eigenvalues    EBANDS =     -2265.86925335
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25121090 eV

  energy without entropy =     -190.77587592  energy(sigma->0) =     -191.09276591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0222
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time      2.8222: real time      2.8229
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8928: real time      2.8955

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.7803234E-02  (-0.6999029E-02)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.5041657 magnetization 

 Broyden mixing:
  rms(total) = 0.12520E+00    rms(broyden)= 0.12518E+00
  rms(prec ) = 0.16396E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1637
  0.1637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.68352201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32523117
  PAW double counting   =     19658.76994551   -19327.12149835
  entropy T*S    EENTRO =        -0.47503431
  eigenvalues    EBANDS =     -2266.02232767
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25901414 eV

  energy without entropy =     -190.78397983  energy(sigma->0) =     -191.10066937


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0216: real time      0.0220
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      3.3444: real time      3.3470
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0452: real time      0.0452
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.4170: real time      3.4201

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.1560444E-01  (-0.1477858E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4800068 magnetization 

 Broyden mixing:
  rms(total) = 0.39746E+00    rms(broyden)= 0.39740E+00
  rms(prec ) = 0.54290E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2565
  0.4867  0.0263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.83910345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32525568
  PAW double counting   =     19658.73303310   -19327.08415395
  entropy T*S    EENTRO =        -0.47211255
  eigenvalues    EBANDS =     -2265.88572894
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.27461858 eV

  energy without entropy =     -190.80250602  energy(sigma->0) =     -191.11724772


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0203
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      2.9656: real time      3.0065
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0356: real time      3.0767

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.2530267E-01  (-0.3261525E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4921338 magnetization 

 Broyden mixing:
  rms(total) = 0.49578E+00    rms(broyden)= 0.49568E+00
  rms(prec ) = 0.71328E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2671
  0.7381  0.0450  0.0183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.89607804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32592070
  PAW double counting   =     19658.66415065   -19327.02032362
  entropy T*S    EENTRO =        -0.44951413
  eigenvalues    EBANDS =     -2265.87226834
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.29992125 eV

  energy without entropy =     -190.85040712  energy(sigma->0) =     -191.15008321


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0211
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.9018: real time      2.9049
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0446: real time      0.0446
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9730: real time      2.9765

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.2946045E-01  (-0.2222449E-01)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5004872 magnetization 

 Broyden mixing:
  rms(total) = 0.29913E+00    rms(broyden)= 0.29904E+00
  rms(prec ) = 0.39854E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2194
  0.7807  0.0478  0.0320  0.0173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.81772398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32685310
  PAW double counting   =     19658.56072049   -19326.92310584
  entropy T*S    EENTRO =        -0.46186588
  eigenvalues    EBANDS =     -2265.90353023
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.27046080 eV

  energy without entropy =     -190.80859492  energy(sigma->0) =     -191.11650550


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0203
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      3.0471: real time      3.0634
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0442: real time      0.0442
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1172: real time      3.1337

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.1272318E-01  (-0.7388437E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5038172 magnetization 

 Broyden mixing:
  rms(total) = 0.84472E-01    rms(broyden)= 0.84380E-01
  rms(prec ) = 0.11294E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1852
  0.7786  0.0499  0.0499  0.0171  0.0306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.81772387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32664839
  PAW double counting   =     19658.52772264   -19326.88926047
  entropy T*S    EENTRO =        -0.47328975
  eigenvalues    EBANDS =     -2265.88002609
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25773761 eV

  energy without entropy =     -190.78444786  energy(sigma->0) =     -191.09997436


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0201
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      3.0612: real time      3.0696
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1315: real time      3.1401

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.2830242E-03  (-0.2374461E-02)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.5143196 magnetization 

 Broyden mixing:
  rms(total) = 0.72259E-01    rms(broyden)= 0.72226E-01
  rms(prec ) = 0.95829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1648
  0.7677  0.0700  0.0700  0.0391  0.0171  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.85540963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32649236
  PAW double counting   =     19658.50946389   -19326.87021198
  entropy T*S    EENTRO =        -0.47486195
  eigenvalues    EBANDS =     -2265.84111881
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25745459 eV

  energy without entropy =     -190.78259263  energy(sigma->0) =     -191.09916727


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0204: real time      0.0205
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.9592: real time      2.9645
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0295: real time      3.0350

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1548182E-02  (-0.1974707E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5107972 magnetization 

 Broyden mixing:
  rms(total) = 0.11225E+00    rms(broyden)= 0.11222E+00
  rms(prec ) = 0.14780E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1845
  0.6145  0.4990  0.0519  0.0519  0.0171  0.0317  0.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.81793018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32614278
  PAW double counting   =     19658.42733624   -19326.78548181
  entropy T*S    EENTRO =        -0.47303076
  eigenvalues    EBANDS =     -2265.88423057
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25900277 eV

  energy without entropy =     -190.78597201  energy(sigma->0) =     -191.10132585


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0213
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.8559: real time      2.9270
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0435: real time      0.0435
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.9266: real time      2.9978

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.5208145E-03  (-0.1797367E-02)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5032667 magnetization 

 Broyden mixing:
  rms(total) = 0.87257E-01    rms(broyden)= 0.87232E-01
  rms(prec ) = 0.11475E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1909
  0.6482  0.6482  0.0558  0.0558  0.0455  0.0171  0.0318  0.0246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.71947739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32476000
  PAW double counting   =     19658.14368023   -19326.49443022
  entropy T*S    EENTRO =        -0.47448844
  eigenvalues    EBANDS =     -2265.98671767
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25848195 eV

  energy without entropy =     -190.78399351  energy(sigma->0) =     -191.10031914


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0200: real time      0.0202
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.7310: real time      2.7363
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0451: real time      0.0451
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.8020: real time      2.8076

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.1157198E-02  (-0.9861796E-03)
 number of electron     252.0000011 magnetization 
 augmentation part      -28.4993650 magnetization 

 Broyden mixing:
  rms(total) = 0.44507E-01    rms(broyden)= 0.44481E-01
  rms(prec ) = 0.58031E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1989
  0.6867  0.6867  0.1980  0.0546  0.0546  0.0171  0.0375  0.0302  0.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.73166855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32448082
  PAW double counting   =     19658.08206792   -19326.43154675
  entropy T*S    EENTRO =        -0.47709168
  eigenvalues    EBANDS =     -2265.97175806
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25732476 eV

  energy without entropy =     -190.78023308  energy(sigma->0) =     -191.09829420


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0204
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.6564: real time      2.6572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0434: real time      0.0434
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.7262: real time      2.7271

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.4522556E-04  (-0.6017598E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.4979212 magnetization 

 Broyden mixing:
  rms(total) = 0.47792E-01    rms(broyden)= 0.47782E-01
  rms(prec ) = 0.62813E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2568
  0.8963  0.8963  0.5029  0.0630  0.0510  0.0510  0.0171  0.0362  0.0300  0.0243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.73459392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32455274
  PAW double counting   =     19658.05392998   -19326.40399316
  entropy T*S    EENTRO =        -0.47868810
  eigenvalues    EBANDS =     -2265.96676905
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25736998 eV

  energy without entropy =     -190.77868188  energy(sigma->0) =     -191.09780728


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0203
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      2.5865: real time      2.5879
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0437: real time      0.0437
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.6566: real time      2.6581

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.4950724E-03  (-0.6970509E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5211516 magnetization 

 Broyden mixing:
  rms(total) = 0.76924E-01    rms(broyden)= 0.76913E-01
  rms(prec ) = 0.10774E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2613
  1.0232  1.0232  0.5229  0.0667  0.0515  0.0515  0.0171  0.0366  0.0307  0.0243
  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.78300794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32500706
  PAW double counting   =     19658.00826823   -19326.36289820
  entropy T*S    EENTRO =        -0.46830106
  eigenvalues    EBANDS =     -2265.92512467
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25786505 eV

  energy without entropy =     -190.78956399  energy(sigma->0) =     -191.10176470


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.5497: real time      2.5512
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.6197: real time      2.6215

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.9101020E-03  (-0.4444946E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5035257 magnetization 

 Broyden mixing:
  rms(total) = 0.31665E-01    rms(broyden)= 0.31649E-01
  rms(prec ) = 0.42013E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2516
  1.0570  1.0570  0.5271  0.0693  0.0600  0.0600  0.0513  0.0171  0.0372  0.0243
  0.0307  0.0281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.81858551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32503575
  PAW double counting   =     19657.96416599   -19326.32011067
  entropy T*S    EENTRO =        -0.47800334
  eigenvalues    EBANDS =     -2265.87764870
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25695495 eV

  energy without entropy =     -190.77895162  energy(sigma->0) =     -191.09762051


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0198: real time      0.0198
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.2331: real time      2.2333
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0440: real time      0.0440
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.3034: real time      2.3035

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.1060941E-03  (-0.1951729E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5105132 magnetization 

 Broyden mixing:
  rms(total) = 0.23441E-01    rms(broyden)= 0.23432E-01
  rms(prec ) = 0.31265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3089
  1.2817  1.2817  0.5470  0.5470  0.0704  0.0532  0.0532  0.0476  0.0171  0.0368
  0.0303  0.0242  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.80429267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32507761
  PAW double counting   =     19657.94230602   -19326.29864869
  entropy T*S    EENTRO =        -0.47450605
  eigenvalues    EBANDS =     -2265.89497661
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25684886 eV

  energy without entropy =     -190.78234281  energy(sigma->0) =     -191.09868017


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0207: real time      0.0207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      2.4903: real time      2.4905
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.5620: real time      2.5621

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.3271864E-03  (-0.3525863E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5079856 magnetization 

 Broyden mixing:
  rms(total) = 0.45796E-01    rms(broyden)= 0.45789E-01
  rms(prec ) = 0.60294E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3237
  1.4494  1.4494  0.6141  0.6141  0.0702  0.0532  0.0532  0.0171  0.0472  0.0472
  0.0369  0.0303  0.0242  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.79808515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32451391
  PAW double counting   =     19657.73362670   -19326.08774428
  entropy T*S    EENTRO =        -0.47587843
  eigenvalues    EBANDS =     -2265.90180032
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25717604 eV

  energy without entropy =     -190.78129761  energy(sigma->0) =     -191.09854990


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0202
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      2.3121: real time      2.3124
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0448: real time      0.0448
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.3833: real time      2.3836

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.4478196E-03  (-0.2893933E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5026486 magnetization 

 Broyden mixing:
  rms(total) = 0.11009E-01    rms(broyden)= 0.10989E-01
  rms(prec ) = 0.13626E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3966
  1.8375  1.8375  0.6528  0.6528  0.5620  0.0707  0.0536  0.0536  0.0171  0.0502
  0.0450  0.0369  0.0303  0.0242  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.74862216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32402134
  PAW double counting   =     19657.57224856   -19325.92408264
  entropy T*S    EENTRO =        -0.47692089
  eigenvalues    EBANDS =     -2265.95156397
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25672823 eV

  energy without entropy =     -190.77980733  energy(sigma->0) =     -191.09775459


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0201
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      2.2179: real time      2.2181
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.2884: real time      2.2886

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.8577750E-04  (-0.1086195E-03)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5046693 magnetization 

 Broyden mixing:
  rms(total) = 0.17836E-01    rms(broyden)= 0.17833E-01
  rms(prec ) = 0.22894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3874
  1.8996  1.8996  0.6627  0.6627  0.5650  0.1017  0.0707  0.0536  0.0536  0.0171
  0.0501  0.0450  0.0369  0.0303  0.0242  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.75810812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32373412
  PAW double counting   =     19657.28945083   -19325.64153707
  entropy T*S    EENTRO =        -0.47664571
  eigenvalues    EBANDS =     -2265.94189959
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25681400 eV

  energy without entropy =     -190.78016829  energy(sigma->0) =     -191.09793210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0199: real time      0.0199
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      1.9073: real time      1.9074
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0438: real time      0.0438
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.9773: real time      1.9773

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1454051E-04  (-0.7541920E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5043296 magnetization 

 Broyden mixing:
  rms(total) = 0.15594E-01    rms(broyden)= 0.15591E-01
  rms(prec ) = 0.20217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4433
  2.9954  1.5084  0.7196  0.7196  0.5596  0.5596  0.0706  0.0671  0.0536  0.0536
  0.0171  0.0501  0.0449  0.0369  0.0303  0.0242  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.75538162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32364765
  PAW double counting   =     19657.23371122   -19325.58544686
  entropy T*S    EENTRO =        -0.47657722
  eigenvalues    EBANDS =     -2265.94494417
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25679946 eV

  energy without entropy =     -190.78022224  energy(sigma->0) =     -191.09794039


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      1.7313: real time      1.7636
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0458: real time      0.0458
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8038: real time      1.8361

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.2463061E-04  (-0.2020298E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5026868 magnetization 

 Broyden mixing:
  rms(total) = 0.11481E-01    rms(broyden)= 0.11480E-01
  rms(prec ) = 0.14974E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5009
  3.6252  1.3616  0.8799  0.8799  0.6300  0.6300  0.5361  0.0706  0.0171  0.0670
  0.0536  0.0536  0.0501  0.0449  0.0369  0.0303  0.0242  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.73700661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32314215
  PAW double counting   =     19657.00194368   -19325.35138916
  entropy T*S    EENTRO =        -0.47723868
  eigenvalues    EBANDS =     -2265.96441775
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25677483 eV

  energy without entropy =     -190.77953615  energy(sigma->0) =     -191.09769527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0205: real time      0.0205
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      1.6443: real time      1.6444
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0436: real time      0.0436
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7145: real time      1.7146

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.2125221E-04  (-0.1049428E-04)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5034170 magnetization 

 Broyden mixing:
  rms(total) = 0.59122E-02    rms(broyden)= 0.59106E-02
  rms(prec ) = 0.76660E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5479
  4.1415  1.2860  1.0526  1.0526  0.6710  0.6710  0.5305  0.5305  0.0706  0.0171
  0.0670  0.0536  0.0536  0.0501  0.0449  0.0369  0.0303  0.0242  0.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.73391233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32304730
  PAW double counting   =     19656.83203822   -19325.18107038
  entropy T*S    EENTRO =        -0.47678547
  eigenvalues    EBANDS =     -2265.96826245
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25675358 eV

  energy without entropy =     -190.77996811  energy(sigma->0) =     -191.09782509


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0203: real time      0.0203
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      1.6280: real time      1.6281
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6539: real time      1.6540

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1276298E-05  (-0.6036044E-05)
 number of electron     252.0000010 magnetization 
 augmentation part      -28.5034170 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       513.71064645
  Ewald energy   TEWEN  =     -4722.22469968
  -Hartree energ DENC   =    -12076.73597162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.32309772
  PAW double counting   =     19656.69865575   -19325.04767677
  entropy T*S    EENTRO =        -0.47653596
  eigenvalues    EBANDS =     -2265.96651296
  atomic energy  EATOM  =     17739.46224476
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.25675230 eV

  energy without entropy =     -190.78021635  energy(sigma->0) =     -191.09790698


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.9698
  (the norm of the test charge is              1.0000)
       1 -81.8589       2 -81.8513       3 -81.8188       4 -81.8590       5 -81.8520
       6 -81.8194       7 -81.7558       8 -81.7592       9 -81.8383      10 -81.7571
      11 -81.7602      12 -81.8387      13 -88.5364      14 -88.5849      15 -89.6596
      16 -88.5376      17 -88.5827      18 -89.6575      19 -88.5001      20 -88.6307
      21 -89.5511      22 -88.4998      23 -88.6336      24 -89.5512      25 -89.1493
      26 -88.9390      27 -88.7663      28 -89.1494      29 -88.9382      30 -88.7663
 
 
 
 E-fermi :   2.6023     XC(G=0):  -6.7748     alpha+bet : -7.7536

 Fermi energy:         2.6022827722

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6152      2.00000
      2     -32.6096      2.00000
      3     -32.5991      2.00000
      4     -32.5718      2.00000
      5     -32.4949      2.00000
      6     -32.4934      2.00000
      7     -32.3365      2.00000
      8     -32.3165      2.00000
      9     -32.3130      2.00000
     10     -32.3000      2.00000
     11     -32.2324      2.00000
     12     -32.1907      2.00000
     13     -16.0801      2.00000
     14     -15.9975      2.00000
     15     -15.9690      2.00000
     16     -15.9157      2.00000
     17     -15.7653      2.00000
     18     -15.7246      2.00000
     19     -15.7203      2.00000
     20     -15.6974      2.00000
     21     -15.6540      2.00000
     22     -15.6493      2.00000
     23     -15.6151      2.00000
     24     -15.5688      2.00000
     25     -15.5447      2.00000
     26     -15.5196      2.00000
     27     -15.4962      2.00000
     28     -15.4395      2.00000
     29     -15.4140      2.00000
     30     -15.4120      2.00000
     31     -15.3939      2.00000
     32     -15.3870      2.00000
     33     -15.3071      2.00000
     34     -15.3046      2.00000
     35     -15.2900      2.00000
     36     -15.2689      2.00000
     37     -15.2424      2.00000
     38     -15.2293      2.00000
     39     -15.2168      2.00000
     40     -15.2072      2.00000
     41     -15.1780      2.00000
     42     -15.1634      2.00000
     43     -15.1564      2.00000
     44     -15.0903      2.00000
     45     -15.0397      2.00000
     46     -14.9900      2.00000
     47     -14.9893      2.00000
     48     -14.8395      2.00000
     49     -10.5776      2.00000
     50     -10.3836      2.00000
     51     -10.2760      2.00000
     52     -10.2138      2.00000
     53      -9.9937      2.00000
     54      -9.8738      2.00000
     55      -9.7028      2.00000
     56      -9.6747      2.00000
     57      -9.6545      2.00000
     58      -9.5413      2.00000
     59      -9.5064      2.00000
     60      -9.2895      2.00000
     61      -9.2746      2.00000
     62      -9.2588      2.00000
     63      -9.1125      2.00000
     64      -9.0980      2.00000
     65      -8.8990      2.00000
     66      -8.8477      2.00000
     67      -2.4674      2.00000
     68      -2.4523      2.00000
     69      -2.2677      2.00000
     70      -2.1770      2.00000
     71      -2.0852      2.00000
     72      -1.9254      2.00000
     73      -1.7899      2.00000
     74      -1.7303      2.00000
     75      -1.6972      2.00000
     76      -1.6389      2.00000
     77      -1.4816      2.00000
     78      -1.4523      2.00000
     79      -1.3220      2.00000
     80      -1.1599      2.00000
     81      -1.1537      2.00000
     82      -1.1135      2.00000
     83      -1.0964      2.00000
     84      -0.9996      2.00000
     85      -0.9471      2.00000
     86      -0.9357      2.00000
     87      -0.8169      2.00000
     88      -0.7322      2.00000
     89      -0.7240      2.00000
     90      -0.6962      2.00000
     91      -0.6301      2.00000
     92      -0.5864      2.00000
     93      -0.5187      2.00000
     94      -0.4496      2.00000
     95      -0.4242      2.00000
     96      -0.3949      2.00000
     97      -0.3342      2.00000
     98      -0.2113      2.00000
     99      -0.1960      2.00000
    100      -0.1514      2.00000
    101      -0.1060      2.00000
    102      -0.0875      2.00000
    103       0.0662      2.00000
    104       0.1076      2.00000
    105       0.1329      2.00000
    106       0.1516      2.00000
    107       0.1780      2.00000
    108       0.1899      2.00000
    109       0.2327      2.00000
    110       0.2569      2.00000
    111       0.3393      2.00000
    112       0.3823      2.00000
    113       0.4499      2.00000
    114       0.4851      2.00000
    115       0.5491      2.00000
    116       0.6350      2.00000
    117       0.7888      2.00000
    118       0.8221      2.00000
    119       1.1933      2.00000
    120       1.2648      2.00000
    121       2.2888      2.04916
    122       2.5499      1.42656
    123       2.5532      1.40174
    124       2.5976      1.03924
    125       2.6078      0.95340
    126       2.6424      0.66788
    127       2.6576      0.55101
    128       2.6597      0.53575
    129       2.6621      0.51797
    130       2.6666      0.48570
    131       2.6932      0.31180
    132       2.6996      0.27495
    133       2.7012      0.26587
    134       2.7059      0.24031
    135       2.7074      0.23229
    136       2.7126      0.20592
    137       2.7206      0.16749
    138       2.7226      0.15856
    139       2.7300      0.12680
    140       2.7316      0.12053
    141       2.7419      0.08154
    142       2.7434      0.07645
    143       2.7489      0.05824
    144       2.7542      0.04192
    145       2.7580      0.03137
    146       2.7638      0.01603
    147       2.7671      0.00807
    148       2.7701      0.00128
    149       2.7767     -0.01246
    150       2.7799     -0.01864
    151       2.7861     -0.02912
    152       2.7867     -0.03007

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6134      2.00000
      2     -32.6098      2.00000
      3     -32.5962      2.00000
      4     -32.5765      2.00000
      5     -32.4949      2.00000
      6     -32.4935      2.00000
      7     -32.3321      2.00000
      8     -32.3175      2.00000
      9     -32.3128      2.00000
     10     -32.3041      2.00000
     11     -32.2264      2.00000
     12     -32.1969      2.00000
     13     -16.0666      2.00000
     14     -16.0099      2.00000
     15     -15.9568      2.00000
     16     -15.9272      2.00000
     17     -15.7491      2.00000
     18     -15.7096      2.00000
     19     -15.7013      2.00000
     20     -15.6939      2.00000
     21     -15.6538      2.00000
     22     -15.6022      2.00000
     23     -15.5799      2.00000
     24     -15.5751      2.00000
     25     -15.5432      2.00000
     26     -15.5238      2.00000
     27     -15.5033      2.00000
     28     -15.4386      2.00000
     29     -15.4174      2.00000
     30     -15.4131      2.00000
     31     -15.3887      2.00000
     32     -15.3727      2.00000
     33     -15.3282      2.00000
     34     -15.3065      2.00000
     35     -15.2796      2.00000
     36     -15.2669      2.00000
     37     -15.2416      2.00000
     38     -15.2396      2.00000
     39     -15.2238      2.00000
     40     -15.2235      2.00000
     41     -15.1950      2.00000
     42     -15.1707      2.00000
     43     -15.1333      2.00000
     44     -15.1022      2.00000
     45     -15.0651      2.00000
     46     -15.0245      2.00000
     47     -14.9896      2.00000
     48     -14.8982      2.00000
     49     -10.5071      2.00000
     50     -10.3781      2.00000
     51     -10.2557      2.00000
     52     -10.2147      2.00000
     53      -9.9699      2.00000
     54      -9.8851      2.00000
     55      -9.6848      2.00000
     56      -9.6625      2.00000
     57      -9.6567      2.00000
     58      -9.5241      2.00000
     59      -9.4601      2.00000
     60      -9.3194      2.00000
     61      -9.2778      2.00000
     62      -9.2715      2.00000
     63      -9.1454      2.00000
     64      -9.1302      2.00000
     65      -8.9182      2.00000
     66      -8.8825      2.00000
     67      -2.5288      2.00000
     68      -2.4673      2.00000
     69      -2.1924      2.00000
     70      -2.1567      2.00000
     71      -2.0780      2.00000
     72      -1.8920      2.00000
     73      -1.8474      2.00000
     74      -1.7785      2.00000
     75      -1.6866      2.00000
     76      -1.6444      2.00000
     77      -1.4907      2.00000
     78      -1.4513      2.00000
     79      -1.2980      2.00000
     80      -1.2622      2.00000
     81      -1.1751      2.00000
     82      -1.1440      2.00000
     83      -1.1251      2.00000
     84      -1.0643      2.00000
     85      -0.9414      2.00000
     86      -0.8695      2.00000
     87      -0.7763      2.00000
     88      -0.7596      2.00000
     89      -0.7093      2.00000
     90      -0.7066      2.00000
     91      -0.6444      2.00000
     92      -0.6272      2.00000
     93      -0.5316      2.00000
     94      -0.4964      2.00000
     95      -0.3822      2.00000
     96      -0.3704      2.00000
     97      -0.2942      2.00000
     98      -0.2282      2.00000
     99      -0.1888      2.00000
    100      -0.1497      2.00000
    101      -0.0720      2.00000
    102      -0.0704      2.00000
    103       0.0044      2.00000
    104       0.0220      2.00000
    105       0.0868      2.00000
    106       0.1305      2.00000
    107       0.1406      2.00000
    108       0.1998      2.00000
    109       0.2295      2.00000
    110       0.2999      2.00000
    111       0.3295      2.00000
    112       0.4286      2.00000
    113       0.4994      2.00000
    114       0.5565      2.00000
    115       0.6805      2.00000
    116       0.6989      2.00000
    117       0.7789      2.00000
    118       0.8696      2.00000
    119       1.1456      2.00000
    120       1.2225      2.00000
    121       2.3894      2.06117
    122       2.5316      1.55845
    123       2.5481      1.44036
    124       2.6162      0.88228
    125       2.6165      0.88043
    126       2.6390      0.69529
    127       2.6519      0.59410
    128       2.6568      0.55710
    129       2.6595      0.53741
    130       2.6765      0.41707
    131       2.6903      0.32893
    132       2.6952      0.29986
    133       2.7047      0.24677
    134       2.7054      0.24284
    135       2.7116      0.21064
    136       2.7120      0.20893
    137       2.7196      0.17233
    138       2.7262      0.14288
    139       2.7270      0.13951
    140       2.7300      0.12666
    141       2.7405      0.08648
    142       2.7421      0.08094
    143       2.7471      0.06415
    144       2.7517      0.04959
    145       2.7541      0.04244
    146       2.7558      0.03731
    147       2.7647      0.01380
    148       2.7692      0.00336
    149       2.7729     -0.00481
    150       2.7736     -0.00624
    151       2.7778     -0.01462
    152       2.7898     -0.03483

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6109      2.00000
      2     -32.6108      2.00000
      3     -32.5873      2.00000
      4     -32.5868      2.00000
      5     -32.4948      2.00000
      6     -32.4934      2.00000
      7     -32.3233      2.00000
      8     -32.3221      2.00000
      9     -32.3112      2.00000
     10     -32.3100      2.00000
     11     -32.2119      2.00000
     12     -32.2114      2.00000
     13     -16.0381      2.00000
     14     -16.0378      2.00000
     15     -15.9406      2.00000
     16     -15.9402      2.00000
     17     -15.7211      2.00000
     18     -15.7210      2.00000
     19     -15.6781      2.00000
     20     -15.6777      2.00000
     21     -15.6111      2.00000
     22     -15.6105      2.00000
     23     -15.5808      2.00000
     24     -15.5805      2.00000
     25     -15.5188      2.00000
     26     -15.5185      2.00000
     27     -15.4465      2.00000
     28     -15.4459      2.00000
     29     -15.4201      2.00000
     30     -15.4192      2.00000
     31     -15.3839      2.00000
     32     -15.3833      2.00000
     33     -15.3247      2.00000
     34     -15.3239      2.00000
     35     -15.2754      2.00000
     36     -15.2748      2.00000
     37     -15.2464      2.00000
     38     -15.2461      2.00000
     39     -15.2289      2.00000
     40     -15.2285      2.00000
     41     -15.1886      2.00000
     42     -15.1879      2.00000
     43     -15.1225      2.00000
     44     -15.1221      2.00000
     45     -15.0858      2.00000
     46     -15.0845      2.00000
     47     -14.9690      2.00000
     48     -14.9683      2.00000
     49     -10.4040      2.00000
     50     -10.4018      2.00000
     51     -10.2267      2.00000
     52     -10.2264      2.00000
     53      -9.9157      2.00000
     54      -9.9154      2.00000
     55      -9.6842      2.00000
     56      -9.6833      2.00000
     57      -9.5603      2.00000
     58      -9.5596      2.00000
     59      -9.3932      2.00000
     60      -9.3925      2.00000
     61      -9.2294      2.00000
     62      -9.2284      2.00000
     63      -9.2221      2.00000
     64      -9.2211      2.00000
     65      -8.9227      2.00000
     66      -8.9224      2.00000
     67      -2.5299      2.00000
     68      -2.5275      2.00000
     69      -2.1113      2.00000
     70      -2.1097      2.00000
     71      -2.0170      2.00000
     72      -2.0153      2.00000
     73      -1.8637      2.00000
     74      -1.8615      2.00000
     75      -1.6034      2.00000
     76      -1.6026      2.00000
     77      -1.5163      2.00000
     78      -1.5158      2.00000
     79      -1.3248      2.00000
     80      -1.3233      2.00000
     81      -1.1827      2.00000
     82      -1.1820      2.00000
     83      -1.0798      2.00000
     84      -1.0789      2.00000
     85      -0.9319      2.00000
     86      -0.9298      2.00000
     87      -0.8404      2.00000
     88      -0.8402      2.00000
     89      -0.6832      2.00000
     90      -0.6825      2.00000
     91      -0.6061      2.00000
     92      -0.6053      2.00000
     93      -0.4917      2.00000
     94      -0.4900      2.00000
     95      -0.3670      2.00000
     96      -0.3666      2.00000
     97      -0.2794      2.00000
     98      -0.2787      2.00000
     99      -0.1594      2.00000
    100      -0.1580      2.00000
    101      -0.0712      2.00000
    102      -0.0703      2.00000
    103      -0.0040      2.00000
    104      -0.0032      2.00000
    105       0.0739      2.00000
    106       0.0745      2.00000
    107       0.1734      2.00000
    108       0.1746      2.00000
    109       0.2547      2.00000
    110       0.2559      2.00000
    111       0.4156      2.00000
    112       0.4165      2.00000
    113       0.5741      2.00000
    114       0.5768      2.00000
    115       0.7390      2.00000
    116       0.7439      2.00000
    117       0.8562      2.00000
    118       0.8574      2.00000
    119       1.1507      2.00000
    120       1.1511      2.00000
    121       2.4943      1.78252
    122       2.4946      1.78104
    123       2.5879      1.12105
    124       2.5880      1.12020
    125       2.6333      0.74091
    126       2.6335      0.73969
    127       2.6517      0.59558
    128       2.6519      0.59443
    129       2.6699      0.46243
    130       2.6702      0.46031
    131       2.6826      0.37714
    132       2.6828      0.37604
    133       2.7003      0.27051
    134       2.7005      0.26953
    135       2.7061      0.23896
    136       2.7063      0.23810
    137       2.7258      0.14454
    138       2.7258      0.14434
    139       2.7325      0.11672
    140       2.7328      0.11561
    141       2.7419      0.08148
    142       2.7420      0.08113
    143       2.7455      0.06914
    144       2.7458      0.06832
    145       2.7570      0.03408
    146       2.7571      0.03373
    147       2.7626      0.01911
    148       2.7626      0.01899
    149       2.7676      0.00694
    150       2.7677      0.00660
    151       2.7802     -0.01904
    152       2.7803     -0.01929

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6152      2.00000
      2     -32.6096      2.00000
      3     -32.5991      2.00000
      4     -32.5719      2.00000
      5     -32.4949      2.00000
      6     -32.4935      2.00000
      7     -32.3364      2.00000
      8     -32.3166      2.00000
      9     -32.3128      2.00000
     10     -32.3001      2.00000
     11     -32.2324      2.00000
     12     -32.1907      2.00000
     13     -16.0803      2.00000
     14     -15.9971      2.00000
     15     -15.9683      2.00000
     16     -15.9150      2.00000
     17     -15.7422      2.00000
     18     -15.7374      2.00000
     19     -15.7157      2.00000
     20     -15.7009      2.00000
     21     -15.6878      2.00000
     22     -15.6345      2.00000
     23     -15.6297      2.00000
     24     -15.5816      2.00000
     25     -15.5055      2.00000
     26     -15.5041      2.00000
     27     -15.4815      2.00000
     28     -15.4505      2.00000
     29     -15.4367      2.00000
     30     -15.4120      2.00000
     31     -15.4077      2.00000
     32     -15.3930      2.00000
     33     -15.3310      2.00000
     34     -15.2853      2.00000
     35     -15.2769      2.00000
     36     -15.2664      2.00000
     37     -15.2358      2.00000
     38     -15.2327      2.00000
     39     -15.2171      2.00000
     40     -15.2083      2.00000
     41     -15.1776      2.00000
     42     -15.1635      2.00000
     43     -15.1340      2.00000
     44     -15.0967      2.00000
     45     -15.0203      2.00000
     46     -15.0102      2.00000
     47     -15.0001      2.00000
     48     -14.8396      2.00000
     49     -10.5477      2.00000
     50     -10.4140      2.00000
     51     -10.2846      2.00000
     52     -10.2113      2.00000
     53     -10.0041      2.00000
     54      -9.8626      2.00000
     55      -9.7433      2.00000
     56      -9.6790      2.00000
     57      -9.6006      2.00000
     58      -9.5610      2.00000
     59      -9.4560      2.00000
     60      -9.3205      2.00000
     61      -9.2771      2.00000
     62      -9.2526      2.00000
     63      -9.1326      2.00000
     64      -9.0836      2.00000
     65      -8.8924      2.00000
     66      -8.8555      2.00000
     67      -2.4686      2.00000
     68      -2.4544      2.00000
     69      -2.2570      2.00000
     70      -2.1767      2.00000
     71      -2.0608      2.00000
     72      -1.9391      2.00000
     73      -1.8035      2.00000
     74      -1.7977      2.00000
     75      -1.6382      2.00000
     76      -1.5443      2.00000
     77      -1.4801      2.00000
     78      -1.3918      2.00000
     79      -1.3613      2.00000
     80      -1.3257      2.00000
     81      -1.1408      2.00000
     82      -1.0949      2.00000
     83      -1.0828      2.00000
     84      -1.0647      2.00000
     85      -1.0110      2.00000
     86      -0.9571      2.00000
     87      -0.7858      2.00000
     88      -0.7689      2.00000
     89      -0.7096      2.00000
     90      -0.6263      2.00000
     91      -0.6218      2.00000
     92      -0.6099      2.00000
     93      -0.5094      2.00000
     94      -0.4911      2.00000
     95      -0.3461      2.00000
     96      -0.3351      2.00000
     97      -0.2862      2.00000
     98      -0.2381      2.00000
     99      -0.1858      2.00000
    100      -0.1366      2.00000
    101      -0.0933      2.00000
    102       0.0149      2.00000
    103       0.0159      2.00000
    104       0.0612      2.00000
    105       0.1156      2.00000
    106       0.1224      2.00000
    107       0.2096      2.00000
    108       0.2250      2.00000
    109       0.2257      2.00000
    110       0.2686      2.00000
    111       0.2810      2.00000
    112       0.2957      2.00000
    113       0.4455      2.00000
    114       0.5120      2.00000
    115       0.5571      2.00000
    116       0.6664      2.00000
    117       0.7973      2.00000
    118       0.8086      2.00000
    119       1.2099      2.00000
    120       1.2312      2.00000
    121       2.2886      2.04906
    122       2.5488      1.43524
    123       2.5495      1.43011
    124       2.5988      1.02935
    125       2.6105      0.93090
    126       2.6489      0.61720
    127       2.6571      0.55459
    128       2.6577      0.55002
    129       2.6647      0.49937
    130       2.6833      0.37289
    131       2.6857      0.35764
    132       2.6950      0.30124
    133       2.7007      0.26876
    134       2.7018      0.26267
    135       2.7117      0.21019
    136       2.7166      0.18615
    137       2.7201      0.16997
    138       2.7220      0.16143
    139       2.7287      0.13220
    140       2.7380      0.09551
    141       2.7386      0.09351
    142       2.7421      0.08105
    143       2.7473      0.06327
    144       2.7515      0.05021
    145       2.7569      0.03445
    146       2.7638      0.01608
    147       2.7678      0.00646
    148       2.7719     -0.00268
    149       2.7773     -0.01370
    150       2.7813     -0.02107
    151       2.7826     -0.02334
    152       2.7901     -0.03514

 k-point     5 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6133      2.00000
      2     -32.6099      2.00000
      3     -32.5962      2.00000
      4     -32.5765      2.00000
      5     -32.4949      2.00000
      6     -32.4934      2.00000
      7     -32.3321      2.00000
      8     -32.3175      2.00000
      9     -32.3127      2.00000
     10     -32.3041      2.00000
     11     -32.2264      2.00000
     12     -32.1969      2.00000
     13     -16.0667      2.00000
     14     -16.0098      2.00000
     15     -15.9556      2.00000
     16     -15.9270      2.00000
     17     -15.7332      2.00000
     18     -15.7282      2.00000
     19     -15.7036      2.00000
     20     -15.6789      2.00000
     21     -15.6447      2.00000
     22     -15.6305      2.00000
     23     -15.6006      2.00000
     24     -15.5718      2.00000
     25     -15.5484      2.00000
     26     -15.5026      2.00000
     27     -15.4873      2.00000
     28     -15.4308      2.00000
     29     -15.4239      2.00000
     30     -15.4094      2.00000
     31     -15.4080      2.00000
     32     -15.3763      2.00000
     33     -15.3206      2.00000
     34     -15.3191      2.00000
     35     -15.2735      2.00000
     36     -15.2617      2.00000
     37     -15.2423      2.00000
     38     -15.2371      2.00000
     39     -15.2227      2.00000
     40     -15.2141      2.00000
     41     -15.1945      2.00000
     42     -15.1764      2.00000
     43     -15.1178      2.00000
     44     -15.1071      2.00000
     45     -15.0580      2.00000
     46     -15.0403      2.00000
     47     -14.9937      2.00000
     48     -14.8980      2.00000
     49     -10.4876      2.00000
     50     -10.3947      2.00000
     51     -10.2605      2.00000
     52     -10.2131      2.00000
     53      -9.9777      2.00000
     54      -9.8896      2.00000
     55      -9.7052      2.00000
     56      -9.6749      2.00000
     57      -9.6022      2.00000
     58      -9.5480      2.00000
     59      -9.3997      2.00000
     60      -9.3570      2.00000
     61      -9.2938      2.00000
     62      -9.2625      2.00000
     63      -9.1604      2.00000
     64      -9.1122      2.00000
     65      -8.9154      2.00000
     66      -8.8892      2.00000
     67      -2.5226      2.00000
     68      -2.4755      2.00000
     69      -2.1789      2.00000
     70      -2.1600      2.00000
     71      -2.0655      2.00000
     72      -1.8993      2.00000
     73      -1.8512      2.00000
     74      -1.8337      2.00000
     75      -1.6886      2.00000
     76      -1.5602      2.00000
     77      -1.4966      2.00000
     78      -1.3909      2.00000
     79      -1.3126      2.00000
     80      -1.3110      2.00000
     81      -1.2174      2.00000
     82      -1.1870      2.00000
     83      -1.0392      2.00000
     84      -1.0116      2.00000
     85      -1.0007      2.00000
     86      -0.9628      2.00000
     87      -0.8220      2.00000
     88      -0.7553      2.00000
     89      -0.7185      2.00000
     90      -0.6761      2.00000
     91      -0.6253      2.00000
     92      -0.6147      2.00000
     93      -0.5117      2.00000
     94      -0.4992      2.00000
     95      -0.3438      2.00000
     96      -0.3167      2.00000
     97      -0.2877      2.00000
     98      -0.2486      2.00000
     99      -0.1738      2.00000
    100      -0.1619      2.00000
    101      -0.1502      2.00000
    102      -0.0621      2.00000
    103       0.0289      2.00000
    104       0.0657      2.00000
    105       0.0763      2.00000
    106       0.1252      2.00000
    107       0.1756      2.00000
    108       0.2196      2.00000
    109       0.2709      2.00000
    110       0.2880      2.00000
    111       0.3218      2.00000
    112       0.3659      2.00000
    113       0.4917      2.00000
    114       0.4960      2.00000
    115       0.6863      2.00000
    116       0.7028      2.00000
    117       0.7824      2.00000
    118       0.8662      2.00000
    119       1.1751      2.00000
    120       1.2172      2.00000
    121       2.3900      2.06075
    122       2.5341      1.54144
    123       2.5461      1.45537
    124       2.6104      0.93160
    125       2.6182      0.86544
    126       2.6386      0.69781
    127       2.6535      0.58171
    128       2.6612      0.52483
    129       2.6625      0.51539
    130       2.6857      0.35744
    131       2.6875      0.34622
    132       2.6952      0.30019
    133       2.6999      0.27298
    134       2.7096      0.22115
    135       2.7101      0.21862
    136       2.7128      0.20490
    137       2.7188      0.17571
    138       2.7265      0.14162
    139       2.7280      0.13496
    140       2.7359      0.10362
    141       2.7371      0.09890
    142       2.7436      0.07580
    143       2.7466      0.06551
    144       2.7502      0.05419
    145       2.7530      0.04564
    146       2.7586      0.02952
    147       2.7638      0.01619
    148       2.7643      0.01492
    149       2.7712     -0.00123
    150       2.7765     -0.01215
    151       2.7809     -0.02043
    152       2.7860     -0.02898

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -32.6109      2.00000
      2     -32.6107      2.00000
      3     -32.5873      2.00000
      4     -32.5868      2.00000
      5     -32.4948      2.00000
      6     -32.4934      2.00000
      7     -32.3233      2.00000
      8     -32.3221      2.00000
      9     -32.3112      2.00000
     10     -32.3100      2.00000
     11     -32.2119      2.00000
     12     -32.2114      2.00000
     13     -16.0381      2.00000
     14     -16.0377      2.00000
     15     -15.9402      2.00000
     16     -15.9397      2.00000
     17     -15.7191      2.00000
     18     -15.7187      2.00000
     19     -15.6748      2.00000
     20     -15.6742      2.00000
     21     -15.6166      2.00000
     22     -15.6160      2.00000
     23     -15.5793      2.00000
     24     -15.5790      2.00000
     25     -15.5342      2.00000
     26     -15.5339      2.00000
     27     -15.4373      2.00000
     28     -15.4368      2.00000
     29     -15.4211      2.00000
     30     -15.4202      2.00000
     31     -15.3860      2.00000
     32     -15.3852      2.00000
     33     -15.3083      2.00000
     34     -15.3081      2.00000
     35     -15.2768      2.00000
     36     -15.2763      2.00000
     37     -15.2473      2.00000
     38     -15.2472      2.00000
     39     -15.2300      2.00000
     40     -15.2294      2.00000
     41     -15.1942      2.00000
     42     -15.1936      2.00000
     43     -15.1180      2.00000
     44     -15.1172      2.00000
     45     -15.0888      2.00000
     46     -15.0874      2.00000
     47     -14.9707      2.00000
     48     -14.9700      2.00000
     49     -10.4026      2.00000
     50     -10.4004      2.00000
     51     -10.2271      2.00000
     52     -10.2268      2.00000
     53      -9.9198      2.00000
     54      -9.9198      2.00000
     55      -9.6840      2.00000
     56      -9.6831      2.00000
     57      -9.5552      2.00000
     58      -9.5544      2.00000
     59      -9.3843      2.00000
     60      -9.3837      2.00000
     61      -9.2762      2.00000
     62      -9.2756      2.00000
     63      -9.1825      2.00000
     64      -9.1821      2.00000
     65      -8.9259      2.00000
     66      -8.9255      2.00000
     67      -2.5302      2.00000
     68      -2.5278      2.00000
     69      -2.1305      2.00000
     70      -2.1288      2.00000
     71      -2.0011      2.00000
     72      -1.9995      2.00000
     73      -1.8552      2.00000
     74      -1.8530      2.00000
     75      -1.6345      2.00000
     76      -1.6336      2.00000
     77      -1.4528      2.00000
     78      -1.4522      2.00000
     79      -1.3498      2.00000
     80      -1.3482      2.00000
     81      -1.2080      2.00000
     82      -1.2078      2.00000
     83      -0.9858      2.00000
     84      -0.9852      2.00000
     85      -0.9571      2.00000
     86      -0.9568      2.00000
     87      -0.8930      2.00000
     88      -0.8917      2.00000
     89      -0.7647      2.00000
     90      -0.7634      2.00000
     91      -0.5563      2.00000
     92      -0.5547      2.00000
     93      -0.4502      2.00000
     94      -0.4472      2.00000
     95      -0.4038      2.00000
     96      -0.4028      2.00000
     97      -0.2241      2.00000
     98      -0.2226      2.00000
     99      -0.1799      2.00000
    100      -0.1787      2.00000
    101      -0.0830      2.00000
    102      -0.0820      2.00000
    103       0.0094      2.00000
    104       0.0116      2.00000
    105       0.0701      2.00000
    106       0.0705      2.00000
    107       0.1269      2.00000
    108       0.1284      2.00000
    109       0.3211      2.00000
    110       0.3216      2.00000
    111       0.4357      2.00000
    112       0.4375      2.00000
    113       0.5043      2.00000
    114       0.5064      2.00000
    115       0.7408      2.00000
    116       0.7455      2.00000
    117       0.8650      2.00000
    118       0.8666      2.00000
    119       1.1588      2.00000
    120       1.1591      2.00000
    121       2.4973      1.76685
    122       2.4976      1.76535
    123       2.5843      1.15135
    124       2.5845      1.14967
    125       2.6365      0.71520
    126       2.6368      0.71306
    127       2.6500      0.60873
    128       2.6504      0.60556
    129       2.6684      0.47310
    130       2.6687      0.47066
    131       2.6826      0.37729
    132       2.6827      0.37661
    133       2.7028      0.25691
    134       2.7029      0.25620
    135       2.7076      0.23119
    136       2.7078      0.23035
    137       2.7284      0.13364
    138       2.7284      0.13335
    139       2.7335      0.11281
    140       2.7339      0.11136
    141       2.7401      0.08813
    142       2.7402      0.08745
    143       2.7506      0.05293
    144       2.7507      0.05245
    145       2.7532      0.04510
    146       2.7532      0.04492
    147       2.7617      0.02138
    148       2.7619      0.02079
    149       2.7707     -0.00011
    150       2.7710     -0.00072
    151       2.7818     -0.02196
    152       2.7819     -0.02205


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 24.369 -18.245   0.062  -0.121   0.050  -0.039   0.073  -0.030
-18.245   9.380  -0.030   0.058  -0.024   0.023  -0.045   0.018
  0.062  -0.030  13.394  -0.000   0.002  -6.387   0.001  -0.001
 -0.121   0.058  -0.000  13.386  -0.000   0.001  -6.369  -0.002
  0.050  -0.024   0.002  -0.000  13.383  -0.001  -0.002  -6.372
 -0.039   0.023  -6.387   0.001  -0.001  14.262   0.000   0.003
  0.073  -0.045   0.001  -6.369  -0.002   0.000  14.245   0.001
 -0.030   0.018  -0.001  -0.002  -6.372   0.003   0.001  14.245
  0.003   0.000   0.018  -0.001   0.018  -0.008   0.000  -0.010
  0.000   0.000  -0.037   0.020  -0.001   0.016  -0.010   0.000
 -0.000   0.000  -0.011  -0.047  -0.010   0.006   0.020   0.004
 -0.000   0.000  -0.001   0.015  -0.038   0.000  -0.007   0.017
 -0.004   0.001  -0.021  -0.001   0.015   0.011   0.000  -0.006
 -0.005  -0.000  -0.034   0.002  -0.036   0.017  -0.001   0.020
 -0.001  -0.001   0.070  -0.038   0.002  -0.035   0.021  -0.001
  0.002  -0.001   0.021   0.089   0.019  -0.012  -0.043  -0.009
 -0.000  -0.000   0.002  -0.029   0.072  -0.001   0.015  -0.036
  0.010  -0.002   0.040   0.001  -0.028  -0.022  -0.000   0.014
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.004   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.010  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.004  -0.009  -0.001  -0.001   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
  0.000  -0.000  -0.004   0.001  -0.003   0.003  -0.000  -0.001
  0.001   0.000   0.001   0.001   0.000   0.000  -0.004  -0.002
  0.001  -0.000  -0.011  -0.004   0.003   0.003   0.001  -0.001
  0.003  -0.001  -0.000  -0.009  -0.002   0.002   0.000   0.001
  0.001   0.000   0.003   0.004  -0.008  -0.001  -0.001   0.001
  0.002  -0.000   0.002  -0.001   0.005   0.000  -0.000  -0.002
  0.002  -0.001   0.003   0.001   0.000   0.003  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.035   0.004  -0.008   0.004  -0.000  -0.005   0.002   0.008   0.005   0.013  -0.004   0.001   0.002   0.000   0.001
 -0.035   0.578   0.016  -0.135   0.044  -0.003   0.024  -0.009  -0.017  -0.063  -0.079   0.027  -0.048  -0.003  -0.013  -0.012
  0.004   0.016   2.022  -0.003  -0.007  -0.008   0.002   0.005   0.020  -0.079   0.012  -0.033   0.015  -0.001  -0.006   0.003
 -0.008  -0.135  -0.003   2.005   0.003   0.002   0.005  -0.002  -0.032   0.016  -0.081   0.002   0.001  -0.004  -0.001  -0.006
  0.004   0.044  -0.007   0.003   2.020   0.005  -0.002  -0.006   0.009  -0.032  -0.033  -0.074   0.036  -0.001  -0.003  -0.002
 -0.000  -0.003  -0.008   0.002   0.005   0.007  -0.001  -0.001  -0.007   0.021  -0.005   0.012  -0.004  -0.001   0.003  -0.001
 -0.005   0.024   0.002   0.005  -0.002  -0.001   0.004   0.000   0.012  -0.009   0.019   0.001  -0.001   0.002  -0.002   0.003
  0.002  -0.009   0.005  -0.002  -0.006  -0.001   0.000   0.006  -0.004   0.012   0.011   0.018  -0.009  -0.001   0.002   0.001
  0.008  -0.017   0.020  -0.032   0.009  -0.007   0.012  -0.004   0.359  -0.050   0.104   0.017   0.009   0.052  -0.009   0.018
  0.005  -0.063  -0.079   0.016  -0.032   0.021  -0.009   0.012  -0.050   0.352  -0.054   0.104   0.053  -0.009   0.052  -0.008
  0.013  -0.079   0.012  -0.081  -0.033  -0.005   0.019   0.011   0.104  -0.054   0.330   0.013   0.036   0.019  -0.008   0.045
 -0.004   0.027  -0.033   0.002  -0.074   0.012   0.001   0.018   0.017   0.104   0.013   0.298   0.062   0.001   0.018   0.002
  0.001  -0.048   0.015   0.001   0.036  -0.004  -0.001  -0.009   0.009   0.053   0.036   0.062   0.481   0.002   0.011   0.005
  0.002  -0.003  -0.001  -0.004  -0.001  -0.001   0.002  -0.001   0.052  -0.009   0.019   0.001   0.002   0.008  -0.002   0.003
  0.000  -0.013  -0.006  -0.001  -0.003   0.003  -0.002   0.002  -0.009   0.052  -0.008   0.018   0.011  -0.002   0.008  -0.001
  0.001  -0.012   0.003  -0.006  -0.002  -0.001   0.003   0.001   0.018  -0.008   0.045   0.002   0.005   0.003  -0.001   0.007
 -0.000   0.004  -0.004  -0.001  -0.005   0.002   0.000   0.003   0.001   0.017   0.003   0.043   0.011  -0.000   0.003   0.000
 -0.002  -0.008   0.005   0.000   0.003  -0.000  -0.000  -0.001   0.002   0.011   0.005   0.011   0.067   0.000   0.002   0.001
 -0.012   0.063  -0.027   0.027  -0.075   0.017  -0.013   0.011  -0.114   0.053  -0.149  -0.115  -0.259  -0.017   0.006  -0.022
  0.031  -0.415  -0.006  -0.016  -0.006   0.022  -0.032   0.001  -0.320   0.158  -0.139   0.045   0.073  -0.051   0.029  -0.021
 -0.005   0.230  -0.157  -0.033   0.074   0.022   0.020  -0.038   0.047  -0.355   0.074  -0.217  -0.252   0.009  -0.061   0.012
  0.000   0.116   0.029  -0.160  -0.022  -0.012   0.020  -0.000   0.170  -0.047  -0.095  -0.053  -0.052   0.026  -0.010  -0.014
  0.021  -0.183   0.078   0.054  -0.136  -0.039  -0.006   0.016  -0.037  -0.228   0.042  -0.334  -0.255  -0.003  -0.037   0.006
  0.003   0.065   0.063  -0.001   0.076  -0.031   0.007  -0.026   0.071  -0.272   0.001  -0.188  -0.237   0.011  -0.046   0.001
 -0.017  -0.025   0.127   0.037  -0.002  -0.028  -0.021   0.001  -0.192   0.204  -0.137   0.053   0.463  -0.033   0.035  -0.019
  0.013  -0.045   0.046  -0.031   0.087  -0.025   0.015  -0.015   0.169  -0.039   0.153   0.131   0.277   0.022  -0.004   0.023
 -0.035   0.450   0.010   0.007   0.000  -0.024   0.036   0.001   0.347  -0.191   0.161  -0.054  -0.073   0.057  -0.034   0.023
  0.007  -0.249   0.187   0.044  -0.089  -0.031  -0.023   0.043  -0.016   0.429  -0.118   0.252   0.258  -0.007   0.072  -0.016
 -0.000  -0.102  -0.032   0.177   0.027   0.013  -0.024  -0.001  -0.202   0.060   0.134   0.050   0.046  -0.030   0.012   0.020
 -0.023   0.208  -0.091  -0.057   0.154   0.043   0.006  -0.021   0.059   0.249  -0.083   0.383   0.291   0.005   0.041  -0.009
 -0.003  -0.068  -0.072   0.007  -0.090   0.034  -0.010   0.030  -0.060   0.328  -0.019   0.224   0.242  -0.011   0.053  -0.003
  0.018   0.023  -0.144  -0.043  -0.002   0.033   0.023  -0.000   0.244  -0.224   0.132  -0.041  -0.561   0.039  -0.039   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     Your highest band is occupied at some k-points! Unless you are          |
|     performing a calculation for an insulator or semiconductor, without     |
|     unoccupied bands, you have included TOO FEW BANDS!! Please increase     |
|     the parameter NBANDS in file INCAR to ensure that the highest band      |
|     is unoccupied at all k-points. It is always recommended to include      |
|     a few unoccupied bands to accelerate the convergence of                 |
|     molecular-dynamics runs (even for insulators or semiconductors),        |
|     since the presence of unoccupied bands improves wavefunction            |
|     prediction and helps to suppress 'band-crossings'.                      |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      0.0446: real time      0.0446
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.7593: real time      0.7594
    STRESS:  cpu time      1.0816: real time      1.0819
    FORCOR:  cpu time      0.0204: real time      0.0204
    FORHAR:  cpu time      0.0063: real time      0.0063
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   513.71065   513.71065   513.71065
  Ewald    5128.19483  4720.86447-14571.32936     1.02044    -0.06244   182.95712
  Hartree  9981.26727  9472.23183 -7376.89510     0.52290     0.02238    73.64576
  E(xc)   -1031.41588 -1030.90194 -1035.42656     0.00204     0.00121     0.64085
  Local  -20064.41672-19145.10418 17012.83298    -1.55625     0.01112  -255.31478
  n-local  2083.74823  2082.75310  2097.26354    -0.01000     0.01198    -3.49294
  augment  -544.07231  -543.34411  -539.32274     0.00234    -0.00473     0.14903
  Kinetic  3924.25233  3918.14606  3897.84812     0.02654    -0.07543     1.22668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.73160   -11.64412    -1.31847     0.00802    -0.09591    -0.18828
  in kB     -11.15071   -14.87014    -1.68376     0.01024    -0.12248    -0.24044
  external pressure =       -9.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1254.59
      direct lattice vectors                 reciprocal lattice vectors
     7.434899807  0.000000000  0.000000000     0.134500804  0.000000000  0.000000000
     0.000000000 15.333200455  0.000000000     0.000000000  0.065217956  0.000000000
     0.000000000  0.000000000 11.005100250     0.000000000  0.000000000  0.090866960

  length of vectors
     7.434899807 15.333200455 11.005100250     0.134500804  0.065217956  0.090866960


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.604E+02 -.129E+03 0.624E+03   0.580E+02 0.126E+03 -.618E+03   0.221E+01 0.340E+01 -.553E+01   -.502E-02 -.252E-01 0.254E-01
   -.858E+02 -.238E+03 -.606E+03   0.829E+02 0.236E+03 0.601E+03   0.292E+01 0.208E+01 0.536E+01   -.361E-02 -.169E-01 -.220E-01
   0.837E+02 -.163E+03 -.202E+02   -.817E+02 0.164E+03 0.164E+02   -.203E+01 -.512E+00 0.382E+01   0.866E-02 0.144E-01 0.145E-01
   -.600E+02 0.129E+03 0.624E+03   0.576E+02 -.126E+03 -.618E+03   0.218E+01 -.340E+01 -.552E+01   0.105E-01 -.216E-01 -.418E-03
   -.860E+02 0.238E+03 -.606E+03   0.830E+02 -.236E+03 0.601E+03   0.290E+01 -.209E+01 0.536E+01   0.254E-03 -.217E-02 0.792E-02
   0.836E+02 0.163E+03 -.204E+02   -.816E+02 -.164E+03 0.166E+02   -.203E+01 0.517E+00 0.384E+01   -.136E-01 0.176E-01 0.417E-02
   0.177E+02 -.251E+02 0.692E+03   -.169E+02 0.243E+02 -.686E+03   -.803E+00 0.269E+00 -.606E+01   -.504E-02 0.597E-01 0.176E-01
   -.149E+01 0.509E+02 -.565E+03   0.859E+00 -.487E+02 0.560E+03   0.637E+00 -.226E+01 0.499E+01   0.221E-02 0.559E-01 -.162E-01
   0.217E+02 0.142E+02 -.845E+02   -.216E+02 -.136E+02 0.813E+02   -.141E+00 -.524E+00 0.322E+01   0.703E-02 -.720E-01 0.374E-02
   0.180E+02 0.253E+02 0.692E+03   -.172E+02 -.246E+02 -.686E+03   -.807E+00 -.242E+00 -.606E+01   -.208E-04 0.603E-01 0.109E-01
   -.998E+00 -.504E+02 -.564E+03   0.393E+00 0.481E+02 0.559E+03   0.617E+00 0.224E+01 0.500E+01   -.132E-01 0.553E-01 0.751E-02
   0.215E+02 -.149E+02 -.851E+02   -.214E+02 0.144E+02 0.819E+02   -.147E+00 0.537E+00 0.316E+01   -.974E-02 -.476E-01 0.257E-02
   0.117E+02 -.512E+02 0.358E+03   -.107E+02 0.519E+02 -.357E+03   -.720E+00 -.116E+01 -.101E+01   -.558E-03 -.308E-01 0.191E-02
   0.151E+02 -.851E+02 -.342E+03   -.157E+02 0.844E+02 0.342E+03   0.540E+00 0.830E+00 0.235E+00   0.651E-03 -.372E-01 -.953E-03
   0.738E+01 -.546E+01 0.279E+02   -.765E+01 0.531E+01 -.276E+02   0.236E+00 0.112E+00 -.281E+00   0.261E-01 0.525E-01 0.197E-01
   0.122E+02 0.509E+02 0.358E+03   -.112E+02 -.517E+02 -.357E+03   -.746E+00 0.117E+01 -.103E+01   -.141E-02 -.354E-01 -.642E-03
   0.149E+02 0.848E+02 -.342E+03   -.155E+02 -.839E+02 0.341E+03   0.559E+00 -.819E+00 0.229E+00   -.707E-02 -.392E-01 0.187E-02
   0.744E+01 0.591E+01 0.271E+02   -.765E+01 -.582E+01 -.268E+02   0.251E+00 -.125E+00 -.282E+00   -.300E-01 0.218E-01 0.125E-01
   0.522E+02 0.523E+02 0.347E+03   -.531E+02 -.519E+02 -.347E+03   0.142E+01 0.235E+00 0.184E+00   -.188E-01 -.176E-02 0.690E-02
   0.109E+03 0.121E+03 -.375E+03   -.108E+03 -.121E+03 0.375E+03   -.584E+00 -.122E+00 -.239E+00   -.203E-01 0.189E-01 0.122E-02
   -.181E+02 0.648E+02 0.394E+02   0.186E+02 -.653E+02 -.399E+02   -.449E+00 0.491E+00 0.456E+00   -.173E-01 0.111E-01 0.135E-01
   0.522E+02 -.521E+02 0.347E+03   -.532E+02 0.518E+02 -.347E+03   0.142E+01 -.243E+00 0.189E+00   0.256E-02 -.214E-01 0.174E-01
   0.109E+03 -.121E+03 -.375E+03   -.108E+03 0.121E+03 0.375E+03   -.598E+00 0.111E+00 -.235E+00   0.739E-02 0.864E-02 -.188E-01
   -.181E+02 -.646E+02 0.399E+02   0.186E+02 0.651E+02 -.404E+02   -.453E+00 -.505E+00 0.438E+00   -.547E-02 0.151E-01 0.439E-02
   -.532E+02 -.733E+02 -.701E+02   0.530E+02 0.725E+02 0.703E+02   0.209E+00 0.809E+00 -.160E+00   -.153E-02 -.316E-01 0.249E-02
   -.227E+02 -.573E+02 0.317E+03   0.235E+02 0.580E+02 -.317E+03   -.144E+01 -.138E+01 -.145E+01   -.646E-02 0.395E-01 0.171E-01
   -.797E+02 -.814E+02 -.347E+03   0.792E+02 0.813E+02 0.347E+03   0.500E+00 0.878E-01 -.129E-01   -.550E-02 0.265E-01 -.150E-01
   -.534E+02 0.732E+02 -.697E+02   0.531E+02 -.724E+02 0.699E+02   0.225E+00 -.806E+00 -.137E+00   0.250E-01 -.138E-01 -.215E-02
   -.228E+02 0.573E+02 0.317E+03   0.236E+02 -.581E+02 -.317E+03   -.143E+01 0.139E+01 -.145E+01   0.308E-01 0.174E-01 0.860E-02
   -.795E+02 0.816E+02 -.347E+03   0.790E+02 -.815E+02 0.347E+03   0.478E+00 -.860E-01 -.112E-01   0.173E-01 0.306E-01 -.207E-02
 -----------------------------------------------------------------------------------------------
   -.490E+01 -.104E+00 -.714E+01   -.426E-13 -.426E-13 -.171E-12   0.493E+01 -.977E-02 0.701E+01   -.263E-01 0.109E+00 0.124E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.87545      4.48189      0.43811        -0.201569      0.773438      0.410685
      1.78312      4.20846      4.40708         0.004601      0.006091     -0.002964
      5.58426      3.18396      2.30308        -0.007045      0.012316      0.008653
      5.59290     10.85131      0.43811        -0.203617     -0.761913      0.409511
      5.50693     11.13163      4.40802        -0.012850     -0.007418     -0.007553
      1.87040     12.15114      2.30136        -0.012777     -0.004874      0.014527
      0.94817      0.63679      0.43811         0.024094     -0.539293      0.521339
      0.69048      0.64884      4.24216         0.008544     -0.014376     -0.011589
      6.37668      7.15304      2.26763        -0.007063     -0.013942     -0.005098
      4.66562     14.69641      0.43811         0.026325      0.543214      0.519172
      4.41037     14.69407      4.24010        -0.001410     -0.007218     -0.004857
      2.65930      8.18107      2.27059        -0.010109      0.014703     -0.019341
      1.06958      7.21918      0.43811         0.282991     -0.400764     -0.205340
      0.90486      6.74457      4.13463        -0.009390      0.008455     -0.004107
      6.20826      0.42693      2.29883        -0.007315      0.007294     -0.004705
      4.78703      8.11402      0.43811         0.273890      0.407144     -0.214134
      4.62257      8.59619      4.13395        -0.004335     -0.003822     -0.005908
      2.48822     14.91043      2.30148         0.006303     -0.016148     -0.006413
      2.71433     10.43072      0.43811         0.497441      0.557755      0.234646
      3.09969     12.38320      4.98883         0.007389      0.001622      0.017951
      4.71655     12.61295      2.24431         0.000961     -0.007672      0.008556
      6.43178      4.90248      0.43811         0.490403     -0.557336      0.236556
      6.81222      2.95841      4.99002         0.000892     -0.005386      0.017895
      0.99676      2.72397      2.24502         0.001937      0.002039      0.004496
      3.64705      5.28445      2.53999        -0.005800      0.009401     -0.012223
      3.75909      2.19525      0.43811        -0.569206     -0.568350     -0.934531
      3.09605      1.76218      5.09144         0.000167     -0.003050     -0.013154
      7.36418     10.05164      2.53650        -0.000490     -0.007375     -0.002636
      0.04164     13.13795      0.43811        -0.562504      0.573179     -0.936084
     -0.61755     13.57849      5.09068        -0.010457      0.002287     -0.013350
 -----------------------------------------------------------------------------------
    total drift:                                0.005323     -0.005483     -0.005656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -191.25675230 eV

  energy  without entropy=     -190.78021635  energy(sigma->0) =     -191.09790698
 
 d Force = 0.1296733E-02[ 0.700E-03, 0.189E-02]  d Energy = 0.1222296E-02 0.744E-04
 d Force =-0.2137866E+01[-0.214E+01,-0.213E+01]  d Ewald  =-0.2137873E+01 0.686E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0255: real time      0.0255


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -8.73160      0.00802     -0.18828
      0.00802    -11.64412     -0.09591
     -0.18828     -0.09591     -1.31847
  FORCES: max atom, RMS     0.026314    0.012763
  FORCE total and by dimension    0.069906    0.019341
  Stress total and by dimension   14.616912   11.644117
 Conjugate gradient step on ions:
 trial-energy change:   -0.001222  1 .order   -0.001297   -0.001893   -0.000700
  (g-gl).g = 0.583E-03      g.g   = 0.691E-03  gl.gl    = 0.172E-02
 g(Force)  = 0.691E-03   g(Stress)= 0.000E+00 ortho     =-0.415E-05
 gamma     =   0.33839
 trial     =   2.74551
 opt step  =   4.35649  (harmonic =   4.35649) maximal distance =0.01264126
 next E    =  -191.257032   (d E  =  -0.00150)


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     55.9237: real time     56.1245
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    53656. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      12048. kBytes
   fftplans  :       1938. kBytes
   grid      :       3142. kBytes
   one-center:        196. kBytes
   wavefun   :       6332. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     6099.473
                            User time (sec):     5874.581
                          System time (sec):      224.891
                         Elapsed time (sec):     6136.382
  
                   Maximum memory used (kb):      244388.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       529288
                          Major page faults:           12
                 Voluntary context switches:        72809
