 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2023.01.09  20:46:01
 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
   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 Sb 06Sep2000                  
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Sb 06Sep2000                  
   VRHFIN =Sb: s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   149.9515 eV,   11.0211 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Sb 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.200    partial core radius                                                         
   POMASS =  121.750; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)                               
   ENMAX  =  172.069; ENMIN  =  129.052 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  380.513                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.346    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.360    radius for radial grids                                                     
   RDEPT  =    2.192    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   13 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -30298.2797   2.0000                                                             
     2  0  0.50     -4610.2252   2.0000                                                             
     2  1  1.50     -4138.3407   6.0000                                                             
     3  0  0.50      -903.8815   2.0000                                                             
     3  1  1.50      -750.1337   6.0000                                                             
     3  2  2.50      -515.7092  10.0000                                                             
     4  0  0.50      -148.8034   2.0000                                                             
     4  1  1.50      -101.7581   6.0000                                                             
     4  2  2.50       -33.5048  10.0000                                                             
     5  0  0.50       -12.8298   2.0000                                                             
     5  1  0.50        -4.8276   3.0000                                                             
     5  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -12.8297861     23  2.300                                                                 
     0     13.6058260     23  2.300                                                                 
     1     -4.8275512     23  2.300                                                                 
     1     -0.7245443     23  2.300                                                                 
     2     -4.0817478     23  2.300                                                                 
     3     -1.3605826     23  2.300                                                                 
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 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 Sb 06Sep2000                  :
 energy of atom  1       EATOM= -149.9515
 kinetic energy error for atom=    0.0006 (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\(5)\(2)\(1\2\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\(5)\(2)\(1\2\0)
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.300  0.000  0.254-  14 2.48  30 2.70  30 2.70  20 2.85  20 2.85
   2  0.544  0.500  0.242-  17 2.48  28 2.70  28 2.70  23 2.85  23 2.85
   3  0.931  0.500  0.013-  18 2.48  29 2.70  29 2.70  24 2.85  24 2.85
   4  0.262  0.500  0.113-  20 2.48  27 2.70  27 2.70  14 2.85  14 2.85
   5  0.632  0.000  0.354-  23 2.48  25 2.70  25 2.70  17 2.85  17 2.85
   6  0.018  0.000  0.125-  24 2.48  26 2.70  26 2.70  18 2.85  18 2.85
   7  0.163  0.500  0.276-  30 2.53  13 2.57  13 2.57  14 3.19  14 3.19
   8  0.452  0.000  0.355-  28 2.53  15 2.57  15 2.57  17 3.19  17 3.19
   9  0.839  0.000  0.127-  29 2.53  16 2.57  16 2.57  18 3.19  18 3.19  21 3.28
  10  0.400  0.000  0.091-  27 2.53  19 2.57  19 2.57  20 3.19  20 3.19
  11  0.724  0.500  0.240-  25 2.53  21 2.57  21 2.57  23 3.19  23 3.19  16 3.28
  12  0.110  0.500  0.012-  26 2.53  22 2.57  22 2.57  24 3.19  24 3.19
  13  0.139  0.000  0.343-   7 2.57   7 2.57
  14  0.223  0.000  0.191-   1 2.48   4 2.85   4 2.85   7 3.19   7 3.19
  15  0.388  0.500  0.341-   8 2.57   8 2.57
  16  0.774  0.500  0.113-   9 2.57   9 2.57  11 3.28
  17  0.550  0.500  0.347-   2 2.48   5 2.85   5 2.85   8 3.19   8 3.19
  18  0.937  0.500  0.118-   3 2.48   6 2.85   6 2.85   9 3.19   9 3.19
  19  0.424  0.500  0.024-  10 2.57  10 2.57
  20  0.339  0.500  0.176-   4 2.48   1 2.85   1 2.85  10 3.19  10 3.19
  21  0.788  0.000  0.254-  11 2.57  11 2.57   9 3.28
  22  0.175  0.000  0.026-  12 2.57  12 2.57
  23  0.626  0.000  0.249-   5 2.48   2 2.85   2 2.85  11 3.19  11 3.19
  24  0.012  0.000  0.020-   6 2.48   3 2.85   3 2.85  12 3.19  12 3.19
  25  0.705  0.500  0.345-  11 2.53   5 2.70   5 2.70
  26  0.091  0.500  0.117-  12 2.53   6 2.70   6 2.70
  27  0.308  0.000  0.051-  10 2.53   4 2.70   4 2.70
  28  0.471  0.000  0.250-   8 2.53   2 2.70   2 2.70
  29  0.858  0.000  0.022-   9 2.53   3 2.70   3 2.70
  30  0.254  0.500  0.316-   7 2.53   1 2.70   1 2.70
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     3.8594000340
 B/A-ratio  =     6.1164168864
 C/A-ratio  =     6.6709075528
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   3.8594000340,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  23.6056995392)
 A3 = (  25.7457008362,   0.0000000000,   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  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry 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  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry 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  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The constrained configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2345.5321

  direct lattice vectors                    reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651

  position of ions in fractional coordinates (direct lattice)
     0.300240010  0.000000000  0.254079998
     0.544149995  0.500000000  0.241830006
     0.930549979  0.500000000  0.013330000
     0.262149990  0.500000000  0.112920001
     0.631829977  0.000000000  0.353670001
     0.018239975  0.000000000  0.125170007
     0.162799999  0.500000000  0.276239991
     0.452129990  0.000000000  0.355360001
     0.838540018  0.000000000  0.126859993
     0.399580002  0.000000000  0.090760000
     0.723850012  0.500000000  0.240140006
     0.110260010  0.500000000  0.011640000
     0.138549998  0.000000000  0.342830002
     0.222990006  0.000000000  0.191110000
     0.387739986  0.500000000  0.341190010
     0.774150014  0.500000000  0.112690002
     0.550390005  0.500000000  0.346799999
     0.936800003  0.500000000  0.118290000
     0.423830003  0.500000000  0.024170000
     0.339390010  0.500000000  0.175889999
     0.788230002  0.000000000  0.254310012
     0.174640059  0.000000000  0.025810000
     0.625590026  0.000000000  0.248699993
     0.011999965  0.000000000  0.020199999
     0.704530001  0.500000000  0.345250010
     0.090939999  0.500000000  0.116750002
     0.308290005  0.000000000  0.051059999
     0.471439987  0.000000000  0.250250012
     0.857850015  0.000000000  0.021749999
     0.254099995  0.500000000  0.315939993

  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:    1    9    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.038841436  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.028789737  0.000000000     0.000000000  0.111111111  0.000000000
     0.000000000  0.000000000  0.042362651     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.038841436  0.028789737  0.042362651

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.111111  0.000000      2.000000
  0.000000  0.222222  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.000000  0.444444  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.028790  0.000000      2.000000
  0.000000  0.057579  0.000000      2.000000
  0.000000  0.086369  0.000000      2.000000
  0.000000  0.115159  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      5   k-points in BZ     NKDIM =      5   number of bands    NBANDS=    104
   number of dos      NEDOS =    301   number of ions     NIONS =     30
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV = 352800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   8546
   dimension x,y,z NGX =   140 NGY =   20 NGZ =  126
   dimension x,y,z NGXF=   280 NGYF=   40 NGZF=  252
   support grid    NGXF=   280 NGYF=   40 NGZF=  252
   ions per type =              12  18
   NGX,Y,Z   is equivalent  to a cutoff of   9.04,  8.62,  8.87 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.08, 17.23, 17.75 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  CONTCAR\(5)\(2)\(1\2\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.  44.53  6.68 40.83*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  380.5 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  5; NELMDL= -5     # 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=  -0.151E-25a.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 = 121.75 32.07
  Ionic Valenz
   ZVAL   =   5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     168.0000    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     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.24E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      78.18       527.61
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.679878  1.284783  6.289071  0.462234
  Thomas-Fermi vector in A             =   1.758204
 
 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 =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 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 :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 
 k-points in units of 2pi/SCALE and weight: Auto                                    
   0.00000000  0.00000000  0.00000000       0.111
   0.00000000  0.02878974  0.00000000       0.222
   0.00000000  0.05757947  0.00000000       0.222
   0.00000000  0.08636921  0.00000000       0.222
   0.00000000  0.11515895  0.00000000       0.222
 
 k-points in reciprocal lattice and weights: Auto                                    
   0.00000000  0.00000000  0.00000000       0.111
   0.00000000  0.11111111  0.00000000       0.222
   0.00000000  0.22222222  0.00000000       0.222
   0.00000000  0.33333333  0.00000000       0.222
   0.00000000  0.44444444  0.00000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.30024001  0.00000000  0.25408000
   0.54414999  0.50000000  0.24183001
   0.93054998  0.50000000  0.01333000
   0.26214999  0.50000000  0.11292000
   0.63182998  0.00000000  0.35367000
   0.01823998  0.00000000  0.12517001
   0.16280000  0.50000000  0.27623999
   0.45212999  0.00000000  0.35536000
   0.83854002  0.00000000  0.12685999
   0.39958000  0.00000000  0.09076000
   0.72385001  0.50000000  0.24014001
   0.11026001  0.50000000  0.01164000
   0.13855000  0.00000000  0.34283000
   0.22299001  0.00000000  0.19111000
   0.38773999  0.50000000  0.34119001
   0.77415001  0.50000000  0.11269000
   0.55039000  0.50000000  0.34680000
   0.93680000  0.50000000  0.11829000
   0.42383000  0.50000000  0.02417000
   0.33939001  0.50000000  0.17589000
   0.78823000  0.00000000  0.25431001
   0.17464006  0.00000000  0.02581000
   0.62559003  0.00000000  0.24869999
   0.01199997  0.00000000  0.02020000
   0.70453000  0.50000000  0.34525001
   0.09094000  0.50000000  0.11675000
   0.30829001  0.00000000  0.05106000
   0.47143999  0.00000000  0.25025001
   0.85785001  0.00000000  0.02175000
   0.25409999  0.50000000  0.31593999
 
 position of ions in cartesian coordinates  (Angst):
   7.72988948  0.00000000  5.99773609
  14.00952298  1.92970002  5.70856646
  23.95766137  1.92970002  0.31466397
   6.74923522  1.92970002  2.66555562
  16.26690557  0.00000000  8.34862778
   0.46960094  0.00000000  2.95472558
   4.19140007  1.92970002  6.52083823
  11.64040346  0.00000000  8.38852141
  21.58880044  0.00000000  2.99461888
  10.28746719  0.00000000  2.14245329
  18.63602586  1.92970002  5.66867283
   2.83872123  1.92970002  0.27477034
   3.56706680  0.00000000  8.09274202
   5.74103398  0.00000000  4.51128524
   9.98263768  1.92970002  8.05402886
  19.93103466  1.92970002  2.66012633
  14.17017641  1.92970002  8.18645658
  24.11857262  1.92970002  2.79231820
  10.91180046  1.92970002  0.57054976
   8.73783366  1.92970002  4.15200647
  20.29353382  0.00000000  6.00316573
   4.49623071  0.00000000  0.60926311
  16.10625366  0.00000000  5.87073731
   0.30894751  0.00000000  0.47683511
  18.13861864  1.92970002  8.14986800
   2.34131401  1.92970002  2.75596547
   7.93714224  0.00000000  1.20530699
  12.13755287  0.00000000  5.90732659
  22.08594985  0.00000000  0.51342394
   6.54198245  1.92970002  7.45798455
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   50905
 k-point   2 :   0.0000 0.1111 0.0000  plane waves:   50937
 k-point   3 :   0.0000 0.2222 0.0000  plane waves:   50827
 k-point   4 :   0.0000 0.3333 0.0000  plane waves:   50760
 k-point   5 :   0.0000 0.4444 0.0000  plane waves:   50784

 maximum and minimum number of plane-waves per node :      6457     6295

 maximum number of plane-waves:     50937
 maximum index in each direction: 
   IXMAX=   44   IYMAX=    6   IZMAX=   40
   IXMIN=  -44   IYMIN=   -7   IZMIN=  -40


 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    54053. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9642. kBytes
   fftplans  :       3074. kBytes
   grid      :       4658. kBytes
   one-center:         32. kBytes
   wavefun   :       6647. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 89   NGY = 13   NGZ = 81
  (NGX  =280   NGY  = 40   NGZ  =252)
  gives a total of  93717 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     168.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          464 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.133
 Maximum number of real-space cells 2x 8x 2
 Maximum number of reciprocal cells 5x 1x 4

    FEWALD:  cpu time      0.0019: real time      0.0032


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


    POTLOK:  cpu time      0.0430: real time      0.1306
    SETDIJ:  cpu time      0.0091: real time      0.0273
     EDDAV:  cpu time      1.7692: real time      2.3809
       DOS:  cpu time      0.0026: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time      1.8240: real time      2.5463

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.1280688E+04  (-0.4818452E+04)
 number of electron     168.0000000 magnetization 
 augmentation part      168.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21099.13635108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -337.41276684
  PAW double counting   =      5878.86801700    -5173.97013968
  entropy T*S    EENTRO =        -0.01960847
  eigenvalues    EBANDS =        55.95676865
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1280.68780884 eV

  energy without entropy =     1280.70741731  energy(sigma->0) =     1280.69434500


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




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


     EDDAV:  cpu time      2.2978: real time      2.3275
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.2984: real time      2.3281

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1163860E+04  (-0.1131372E+04)
 number of electron     168.0000000 magnetization 
 augmentation part      168.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21099.13635108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -337.41276684
  PAW double counting   =      5878.86801700    -5173.97013968
  entropy T*S    EENTRO =         0.01178724
  eigenvalues    EBANDS =     -1107.93490837
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       116.82752754 eV

  energy without entropy =      116.81574030  energy(sigma->0) =      116.82359846


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




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


     EDDAV:  cpu time      1.8585: real time      1.8689
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8591: real time      1.8695

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2397242E+03  (-0.2360006E+03)
 number of electron     168.0000000 magnetization 
 augmentation part      168.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21099.13635108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -337.41276684
  PAW double counting   =      5878.86801700    -5173.97013968
  entropy T*S    EENTRO =         0.02124247
  eigenvalues    EBANDS =     -1347.66855611
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.89666497 eV

  energy without entropy =     -122.91790745  energy(sigma->0) =     -122.90374580


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




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


     EDDAV:  cpu time      2.0727: real time      2.1038
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.0737: real time      2.1048

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1447617E+02  (-0.1438397E+02)
 number of electron     168.0000000 magnetization 
 augmentation part      168.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21099.13635108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -337.41276684
  PAW double counting   =      5878.86801700    -5173.97013968
  entropy T*S    EENTRO =         0.04278994
  eigenvalues    EBANDS =     -1362.16627790
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -137.37283929 eV

  energy without entropy =     -137.41562923  energy(sigma->0) =     -137.38710261


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




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


     EDDAV:  cpu time      2.2087: real time      2.2205
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0993: real time      0.1102
    MIXING:  cpu time      0.0028: real time      0.0085
    --------------------------------------------
      LOOP:  cpu time      2.3115: real time      2.3399

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.6072220E+00  (-0.6059227E+00)
 number of electron     167.9999927 magnetization 
 augmentation part      -24.8699920 magnetization 

 Broyden mixing:
  rms(total) = 0.24433E+01    rms(broyden)= 0.24433E+01
  rms(prec ) = 0.25194E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21099.13635108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -337.41276684
  PAW double counting   =      5878.86801700    -5173.97013968
  entropy T*S    EENTRO =         0.04731381
  eigenvalues    EBANDS =     -1362.77802375
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -137.98006127 eV

  energy without entropy =     -138.02737508  energy(sigma->0) =     -137.99583254


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




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


    POTLOK:  cpu time      0.0332: real time      0.0421
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      1.8725: real time      1.8735
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0955: real time      0.0955
    MIXING:  cpu time      0.0013: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.0052: real time      2.0172

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.7800332E+01  (-0.2122959E+01)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.5712254 magnetization 

 Broyden mixing:
  rms(total) = 0.18715E+01    rms(broyden)= 0.18715E+01
  rms(prec ) = 0.18792E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7963
  1.7963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21160.88000402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -332.03834268
  PAW double counting   =      8005.55603945    -7302.54664344
  entropy T*S    EENTRO =         0.02054546
  eigenvalues    EBANDS =     -1296.69321356
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17972952 eV

  energy without entropy =     -130.20027498  energy(sigma->0) =     -130.18657801


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




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


    POTLOK:  cpu time      0.0338: real time      0.0434
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0965: real time      2.0980
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0950: real time      0.0950
    MIXING:  cpu time      0.0009: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2288: real time      2.2409

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.4614310E-01  (-0.5679029E+00)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6567098 magnetization 

 Broyden mixing:
  rms(total) = 0.59198E+00    rms(broyden)= 0.59198E+00
  rms(prec ) = 0.59862E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4876
  1.1258  1.8495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21185.08303723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -330.04364891
  PAW double counting   =     11231.75448451   -10529.12332111
  entropy T*S    EENTRO =         0.01801965
  eigenvalues    EBANDS =     -1274.15025879
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22587262 eV

  energy without entropy =     -130.24389227  energy(sigma->0) =     -130.23187917


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




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


    POTLOK:  cpu time      0.0342: real time      0.0455
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      1.9636: real time      1.9660
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0955: real time      0.0955
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0969: real time      2.1106

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.1005976E+00  (-0.5640299E-01)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6815454 magnetization 

 Broyden mixing:
  rms(total) = 0.22948E+00    rms(broyden)= 0.22948E+00
  rms(prec ) = 0.23549E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5878
  2.4848  1.1393  1.1393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21186.23583467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -330.17077975
  PAW double counting   =     12183.75630180   -11481.13266689
  entropy T*S    EENTRO =         0.01793173
  eigenvalues    EBANDS =     -1272.76211649
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.12527501 eV

  energy without entropy =     -130.14320674  energy(sigma->0) =     -130.13125225


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




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


    POTLOK:  cpu time      0.0317: real time      0.0400
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0356: real time      2.0364
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0951: real time      0.0952
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1659: real time      2.1750

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.3379758E-01  (-0.1099053E-01)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6758867 magnetization 

 Broyden mixing:
  rms(total) = 0.68654E-01    rms(broyden)= 0.68653E-01
  rms(prec ) = 0.73579E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4253
  2.2614  1.1148  1.1148  1.2102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21192.68902050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.73827921
  PAW double counting   =     12801.66048487   -12099.18934294
  entropy T*S    EENTRO =         0.01734212
  eigenvalues    EBANDS =     -1266.55455104
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09147743 eV

  energy without entropy =     -130.10881955  energy(sigma->0) =     -130.09725813


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




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


    POTLOK:  cpu time      0.0334: real time      0.0454
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9395: real time      1.9457
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0948: real time      0.0948
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0710: real time      2.0892

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.5181010E-03  (-0.3127817E-02)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6721203 magnetization 

 Broyden mixing:
  rms(total) = 0.40229E-01    rms(broyden)= 0.40229E-01
  rms(prec ) = 0.45686E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4012
  2.3773  1.2320  1.1775  1.1097  1.1097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21194.37522780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.72442025
  PAW double counting   =     12659.59041450   -11957.11241388
  entropy T*S    EENTRO =         0.01751753
  eigenvalues    EBANDS =     -1264.88975490
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09199553 eV

  energy without entropy =     -130.10951306  energy(sigma->0) =     -130.09783471


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




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


    POTLOK:  cpu time      0.0333: real time      0.0449
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0524: real time      2.0536
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0951: real time      0.0951
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1842: real time      2.1969

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.2307490E-02  (-0.4195220E-03)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6700524 magnetization 

 Broyden mixing:
  rms(total) = 0.20211E-01    rms(broyden)= 0.20211E-01
  rms(prec ) = 0.26042E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4699
  2.2401  2.2401  1.0124  1.0124  1.1573  1.1573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21196.62655961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.67736572
  PAW double counting   =     12662.63703498   -11960.15750372
  entropy T*S    EENTRO =         0.01791945
  eigenvalues    EBANDS =     -1262.68510270
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.08968804 eV

  energy without entropy =     -130.10760749  energy(sigma->0) =     -130.09566119


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




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


    POTLOK:  cpu time      0.0335: real time      0.0452
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9719: real time      1.9839
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1010: real time      0.1013
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.1104: real time      2.1344

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.2805847E-03  (-0.3438428E-03)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6669414 magnetization 

 Broyden mixing:
  rms(total) = 0.10306E-01    rms(broyden)= 0.10306E-01
  rms(prec ) = 0.15361E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5241
  2.6379  2.6379  1.2309  1.2309  0.9209  1.0052  1.0052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21198.79259111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.63619792
  PAW double counting   =     12615.35452938   -11912.86686371
  entropy T*S    EENTRO =         0.01872143
  eigenvalues    EBANDS =     -1260.56889479
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.08940745 eV

  energy without entropy =     -130.10812888  energy(sigma->0) =     -130.09564793


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




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


    POTLOK:  cpu time      0.0352: real time      0.0456
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      2.1130: real time      2.1604
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0972: real time      0.0972
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.2492: real time      2.3070

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.9122161E-03  (-0.3444180E-03)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6643302 magnetization 

 Broyden mixing:
  rms(total) = 0.85578E-02    rms(broyden)= 0.85578E-02
  rms(prec ) = 0.10838E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5164
  2.5303  2.5303  1.4793  1.4793  1.1202  1.1202  0.9358  0.9358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21200.83186012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.59839890
  PAW double counting   =     12595.13019024   -11892.63375684
  entropy T*S    EENTRO =         0.02033751
  eigenvalues    EBANDS =     -1258.57872083
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09031967 eV

  energy without entropy =     -130.11065718  energy(sigma->0) =     -130.09709884


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




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


    POTLOK:  cpu time      0.0326: real time      0.0440
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      1.8897: real time      1.8979
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0958: real time      0.0958
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0219: real time      2.0415

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1671035E-02  (-0.2351028E-03)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6642318 magnetization 

 Broyden mixing:
  rms(total) = 0.70523E-02    rms(broyden)= 0.70523E-02
  rms(prec ) = 0.86573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4569
  2.7059  2.7059  1.5455  1.5455  1.0824  1.0824  0.9921  0.9921  0.4602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21201.57348420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.58785693
  PAW double counting   =     12606.39834787   -11903.89878503
  entropy T*S    EENTRO =         0.02118077
  eigenvalues    EBANDS =     -1257.85328245
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09199070 eV

  energy without entropy =     -130.11317147  energy(sigma->0) =     -130.09905096


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




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


    POTLOK:  cpu time      0.0334: real time      0.0447
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      2.0742: real time      2.0756
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0972: real time      0.0972
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.2083: real time      2.2211

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1035231E-02  (-0.2711148E-04)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6636902 magnetization 

 Broyden mixing:
  rms(total) = 0.49185E-02    rms(broyden)= 0.49185E-02
  rms(prec ) = 0.61446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6062
  3.8873  2.5607  2.2976  1.1370  1.1370  1.2355  1.1178  1.1178  0.8435  0.7278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21202.26815418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.57768565
  PAW double counting   =     12601.17084708   -11898.66816553
  entropy T*S    EENTRO =         0.02202971
  eigenvalues    EBANDS =     -1257.17378663
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09302594 eV

  energy without entropy =     -130.11505564  energy(sigma->0) =     -130.10036917


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




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


    POTLOK:  cpu time      0.0325: real time      0.0442
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9116: real time      1.9133
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0901: real time      0.0953
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0378: real time      2.0565

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1472226E-02  (-0.4370037E-04)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6630655 magnetization 

 Broyden mixing:
  rms(total) = 0.25971E-02    rms(broyden)= 0.25971E-02
  rms(prec ) = 0.33561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6264
  4.5789  2.4118  2.4118  1.2897  1.2897  1.1118  1.1118  1.0030  1.0030  0.9755
  0.7037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21203.14389496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.56707697
  PAW double counting   =     12602.04109820   -11899.53596858
  entropy T*S    EENTRO =         0.02322480
  eigenvalues    EBANDS =     -1256.31376992
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09449816 eV

  energy without entropy =     -130.11772296  energy(sigma->0) =     -130.10223976


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




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


    POTLOK:  cpu time      0.0336: real time      0.0451
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9153: real time      1.9172
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0936: real time      0.0956
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.0461: real time      2.0616

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.7067594E-03  (-0.2833500E-04)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6628887 magnetization 

 Broyden mixing:
  rms(total) = 0.19267E-02    rms(broyden)= 0.19267E-02
  rms(prec ) = 0.24992E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5907
  4.9605  2.4379  2.4379  1.2659  1.2659  1.2285  1.2285  1.1301  0.9098  0.9098
  0.6569  0.6569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21203.41911518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.56656465
  PAW double counting   =     12603.29148676   -11900.78616055
  entropy T*S    EENTRO =         0.02363381
  eigenvalues    EBANDS =     -1256.04037439
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09520492 eV

  energy without entropy =     -130.11883873  energy(sigma->0) =     -130.10308286


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




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


    POTLOK:  cpu time      0.0346: real time      0.0466
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6959: real time      1.6977
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0931: real time      0.0955
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8272: real time      1.8434

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.6225069E-03  (-0.5111160E-05)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6628697 magnetization 

 Broyden mixing:
  rms(total) = 0.13364E-02    rms(broyden)= 0.13364E-02
  rms(prec ) = 0.17599E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6964
  5.3348  2.6669  2.6669  2.2536  1.1895  1.1895  1.1843  1.1843  0.9540  0.9540
  0.9579  0.8241  0.6937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21203.60800503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.56834643
  PAW double counting   =     12602.91598658   -11900.41032080
  entropy T*S    EENTRO =         0.02382678
  eigenvalues    EBANDS =     -1255.85085780
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09582743 eV

  energy without entropy =     -130.11965421  energy(sigma->0) =     -130.10376969


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




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


    POTLOK:  cpu time      0.0343: real time      0.0452
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.5743: real time      1.5750
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0956: real time      0.0956
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7079: real time      1.7195

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.6142387E-03  (-0.4822546E-05)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6629002 magnetization 

 Broyden mixing:
  rms(total) = 0.10480E-02    rms(broyden)= 0.10480E-02
  rms(prec ) = 0.12738E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7708
  6.6201  3.2372  2.4853  1.7261  1.7261  1.2772  1.2772  1.1170  1.1170  0.9338
  0.9338  0.9409  0.7001  0.7001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21203.75263480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.57115713
  PAW double counting   =     12603.91452000   -11901.40918684
  entropy T*S    EENTRO =         0.02386395
  eigenvalues    EBANDS =     -1255.70373612
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09644167 eV

  energy without entropy =     -130.12030561  energy(sigma->0) =     -130.10439632


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




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


    POTLOK:  cpu time      0.0342: real time      0.0462
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.4985: real time      1.4997
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0954: real time      0.0954
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6319: real time      1.6450

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2898462E-03  (-0.2343746E-05)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6628857 magnetization 

 Broyden mixing:
  rms(total) = 0.77454E-03    rms(broyden)= 0.77454E-03
  rms(prec ) = 0.90285E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7652
  6.8171  3.2354  2.3630  2.0429  2.0429  1.2602  1.2602  1.0624  1.0624  1.0733
  1.0733  0.9782  0.7610  0.7610  0.6852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21203.85391506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.57161694
  PAW double counting   =     12604.51447612   -11902.00901584
  entropy T*S    EENTRO =         0.02391305
  eigenvalues    EBANDS =     -1255.60246211
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09673151 eV

  energy without entropy =     -130.12064456  energy(sigma->0) =     -130.10470253


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




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


    POTLOK:  cpu time      0.0344: real time      0.0443
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      1.3294: real time      1.3303
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0954: real time      0.0954
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4631: real time      1.4740

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.1674850E-03  (-0.8539351E-06)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6628644 magnetization 

 Broyden mixing:
  rms(total) = 0.50424E-03    rms(broyden)= 0.50424E-03
  rms(prec ) = 0.59135E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8157
  7.1841  3.9713  2.5174  1.8093  1.8093  1.4842  1.4842  1.1297  1.1297  1.1740
  1.1740  0.9219  0.9219  0.9344  0.7029  0.7029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21203.88577286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.57138693
  PAW double counting   =     12603.62440901   -11901.11896976
  entropy T*S    EENTRO =         0.02386003
  eigenvalues    EBANDS =     -1255.57092775
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09689900 eV

  energy without entropy =     -130.12075903  energy(sigma->0) =     -130.10485234


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




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


    POTLOK:  cpu time      0.0338: real time      0.0427
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.4368: real time      1.4382
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0953: real time      0.0953
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5697: real time      1.5800

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1412664E-03  (-0.1041673E-05)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6628834 magnetization 

 Broyden mixing:
  rms(total) = 0.34341E-03    rms(broyden)= 0.34341E-03
  rms(prec ) = 0.38166E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8508
  7.4083  4.2936  2.5005  2.5005  1.9095  1.9095  1.2515  1.2515  1.0627  1.0627
  1.0242  1.0242  1.0241  0.9102  0.9102  0.7102  0.7102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21203.92306546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.57179527
  PAW double counting   =     12604.25517572   -11901.75000429
  entropy T*S    EENTRO =         0.02379523
  eigenvalues    EBANDS =     -1255.53303547
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09704026 eV

  energy without entropy =     -130.12083549  energy(sigma->0) =     -130.10497201


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




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


    POTLOK:  cpu time      0.0351: real time      0.0449
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      1.2897: real time      1.2904
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0955: real time      0.0955
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4245: real time      1.4351

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.5148657E-04  (-0.2157523E-06)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6628774 magnetization 

 Broyden mixing:
  rms(total) = 0.18469E-03    rms(broyden)= 0.18469E-03
  rms(prec ) = 0.21200E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9420
  8.2531  5.2018  2.7838  2.6943  1.6408  1.6408  1.7340  1.4230  1.1401  1.1401
  1.1118  1.1118  0.9344  0.9344  0.9737  0.8263  0.7058  0.7058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21203.92908524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.57188064
  PAW double counting   =     12603.70856060   -11901.20335400
  entropy T*S    EENTRO =         0.02373891
  eigenvalues    EBANDS =     -1255.52696066
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09709175 eV

  energy without entropy =     -130.12083066  energy(sigma->0) =     -130.10500472


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




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


    POTLOK:  cpu time      0.0340: real time      0.0456
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.3727: real time      1.3737
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0957: real time      0.0958
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5064: real time      1.5190

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.3610913E-04  (-0.2646043E-06)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6628783 magnetization 

 Broyden mixing:
  rms(total) = 0.13219E-03    rms(broyden)= 0.13219E-03
  rms(prec ) = 0.14254E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9474
  8.2492  5.6477  2.7243  2.7243  1.8181  1.8181  1.8673  1.5123  1.1103  1.1103
  1.1324  1.1324  1.0022  1.0022  0.9378  0.8996  0.8996  0.7065  0.7065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21203.93680728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.57176171
  PAW double counting   =     12603.52109717   -11901.01581863
  entropy T*S    EENTRO =         0.02368864
  eigenvalues    EBANDS =     -1255.51941532
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09712786 eV

  energy without entropy =     -130.12081650  energy(sigma->0) =     -130.10502407


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




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


    POTLOK:  cpu time      0.0339: real time      0.0446
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      1.2445: real time      1.2519
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2811: real time      1.2991

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.7513823E-05  (-0.8322535E-07)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6628783 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15152.04719693
  -Hartree energ DENC   =    -21203.93414958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.57180381
  PAW double counting   =     12603.61581739   -11901.11050597
  entropy T*S    EENTRO =         0.02367025
  eigenvalues    EBANDS =     -1255.52205293
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09713537 eV

  energy without entropy =     -130.12080563  energy(sigma->0) =     -130.10502546


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5665       2 -95.6234       3 -95.6113       4 -94.5665       5 -95.6114
       6 -95.6234       7 -94.3819       8 -95.4191       9 -95.3286      10 -94.3818
      11 -95.3283      12 -95.4192      13 -92.0406      14 -92.5552      15 -93.1344
      16 -93.1484      17 -93.6374      18 -93.6097      19 -92.0406      20 -92.5555
      21 -93.1485      22 -93.1347      23 -93.6096      24 -93.6370      25 -93.5384
      26 -93.6580      27 -92.6272      28 -93.6576      29 -93.5388      30 -92.6270
 
 
 
 E-fermi :  -1.4974     XC(G=0):  -3.5755     alpha+bet : -3.4022

 Fermi energy:        -1.4974378992

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5153      2.00000
      2     -16.5064      2.00000
      3     -15.8840      2.00000
      4     -15.8253      2.00000
      5     -15.4818      2.00000
      6     -15.2794      2.00000
      7     -15.1611      2.00000
      8     -14.8372      2.00000
      9     -14.7538      2.00000
     10     -14.5931      2.00000
     11     -14.5168      2.00000
     12     -14.5140      2.00000
     13     -14.4615      2.00000
     14     -14.3540      2.00000
     15     -14.1371      2.00000
     16     -13.5879      2.00000
     17     -13.4518      2.00000
     18     -13.3855      2.00000
     19     -11.2861      2.00000
     20     -11.2768      2.00000
     21     -10.8956      2.00000
     22     -10.7854      2.00000
     23     -10.2923      2.00000
     24     -10.0250      2.00000
     25      -9.9223      2.00000
     26      -9.7382      2.00000
     27      -9.1098      2.00000
     28      -8.9908      2.00000
     29      -8.9369      2.00000
     30      -8.0243      2.00000
     31      -6.9179      2.00000
     32      -6.8761      2.00000
     33      -6.4504      2.00000
     34      -6.2428      2.00000
     35      -6.1873      2.00000
     36      -6.1424      2.00000
     37      -5.9481      2.00000
     38      -5.6883      2.00000
     39      -5.6683      2.00000
     40      -5.4507      2.00000
     41      -5.4223      2.00000
     42      -5.1975      2.00000
     43      -5.1332      2.00000
     44      -5.0922      2.00000
     45      -5.0778      2.00000
     46      -4.8683      2.00000
     47      -4.7802      2.00000
     48      -4.7622      2.00000
     49      -4.6083      2.00000
     50      -4.5929      2.00000
     51      -4.5367      2.00000
     52      -4.4601      2.00000
     53      -4.3655      2.00000
     54      -4.3230      2.00000
     55      -4.2984      2.00000
     56      -4.2142      2.00000
     57      -4.0778      2.00000
     58      -3.9664      2.00000
     59      -3.9063      2.00000
     60      -3.8348      2.00000
     61      -3.6802      2.00000
     62      -3.6633      2.00000
     63      -3.6343      2.00000
     64      -3.6276      2.00000
     65      -3.6181      2.00000
     66      -3.5952      2.00000
     67      -3.5642      2.00000
     68      -3.4033      2.00000
     69      -3.2909      2.00000
     70      -3.2179      2.00000
     71      -3.1543      2.00000
     72      -3.0387      2.00000
     73      -2.8758      2.00000
     74      -2.8422      2.00000
     75      -2.7594      2.00000
     76      -2.6586      2.00000
     77      -2.6476      2.00000
     78      -2.5974      2.00000
     79      -2.5806      2.00000
     80      -2.5643      2.00000
     81      -2.3039      2.00000
     82      -1.9975      2.00231
     83      -1.6992      2.05201
     84      -1.5901      1.69840
     85      -1.2060     -0.05902
     86      -1.1190     -0.02228
     87      -1.0445     -0.00621
     88      -0.8783     -0.00011
     89      -0.5899     -0.00000
     90      -0.5180     -0.00000
     91      -0.3872     -0.00000
     92      -0.1571     -0.00000
     93      -0.1434     -0.00000
     94       0.0477     -0.00000
     95       0.1078     -0.00000
     96       0.2348     -0.00000
     97       0.2375     -0.00000
     98       0.2588     -0.00000
     99       0.3436     -0.00000
    100       0.4793     -0.00000
    101       0.5235     -0.00000
    102       0.7665     -0.00000
    103       0.8526     -0.00000
    104       0.8896     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4285      2.00000
      2     -16.4200      2.00000
      3     -15.8030      2.00000
      4     -15.7472      2.00000
      5     -15.3957      2.00000
      6     -15.2057      2.00000
      7     -15.0946      2.00000
      8     -14.7611      2.00000
      9     -14.6869      2.00000
     10     -14.5280      2.00000
     11     -14.4956      2.00000
     12     -14.4947      2.00000
     13     -14.4223      2.00000
     14     -14.3081      2.00000
     15     -14.0705      2.00000
     16     -13.5153      2.00000
     17     -13.4356      2.00000
     18     -13.3397      2.00000
     19     -11.3415      2.00000
     20     -11.3276      2.00000
     21     -10.9016      2.00000
     22     -10.7879      2.00000
     23     -10.3347      2.00000
     24     -10.0753      2.00000
     25      -9.9514      2.00000
     26      -9.7627      2.00000
     27      -9.2444      2.00000
     28      -9.1308      2.00000
     29      -8.9845      2.00000
     30      -8.1666      2.00000
     31      -6.8535      2.00000
     32      -6.8097      2.00000
     33      -6.4320      2.00000
     34      -6.4305      2.00000
     35      -6.4068      2.00000
     36      -6.2007      2.00000
     37      -6.0488      2.00000
     38      -6.0240      2.00000
     39      -5.9232      2.00000
     40      -5.5922      2.00000
     41      -5.5305      2.00000
     42      -5.4625      2.00000
     43      -5.4061      2.00000
     44      -5.3524      2.00000
     45      -5.3113      2.00000
     46      -5.0803      2.00000
     47      -5.0609      2.00000
     48      -4.9403      2.00000
     49      -4.8680      2.00000
     50      -4.7605      2.00000
     51      -4.5589      2.00000
     52      -4.5273      2.00000
     53      -4.4971      2.00000
     54      -4.4764      2.00000
     55      -4.3728      2.00000
     56      -4.3719      2.00000
     57      -4.3623      2.00000
     58      -4.1354      2.00000
     59      -4.1299      2.00000
     60      -4.0372      2.00000
     61      -3.9849      2.00000
     62      -3.8424      2.00000
     63      -3.7838      2.00000
     64      -3.7210      2.00000
     65      -3.5942      2.00000
     66      -3.5236      2.00000
     67      -3.4271      2.00000
     68      -3.3421      2.00000
     69      -3.1743      2.00000
     70      -3.1299      2.00000
     71      -3.1079      2.00000
     72      -3.0181      2.00000
     73      -2.9317      2.00000
     74      -2.8709      2.00000
     75      -2.8101      2.00000
     76      -2.7738      2.00000
     77      -2.7566      2.00000
     78      -2.6753      2.00000
     79      -2.6157      2.00000
     80      -2.4395      2.00000
     81      -2.0094      2.00177
     82      -1.9248      2.01002
     83      -1.7068      2.05865
     84      -1.6813      2.02927
     85      -1.0972     -0.01593
     86      -1.0038     -0.00266
     87      -0.5020     -0.00000
     88      -0.4191     -0.00000
     89      -0.3975     -0.00000
     90      -0.2919     -0.00000
     91      -0.2063     -0.00000
     92      -0.1074     -0.00000
     93      -0.0390     -0.00000
     94       0.0667     -0.00000
     95       0.1814     -0.00000
     96       0.1879     -0.00000
     97       0.2892     -0.00000
     98       0.4326     -0.00000
     99       0.6285     -0.00000
    100       0.6697     -0.00000
    101       0.7559     -0.00000
    102       0.7595     -0.00000
    103       0.8137     -0.00000
    104       0.9912     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.1760      2.00000
      2     -16.1686      2.00000
      3     -15.5726      2.00000
      4     -15.5257      2.00000
      5     -15.1463      2.00000
      6     -15.0046      2.00000
      7     -14.9201      2.00000
      8     -14.5477      2.00000
      9     -14.5308      2.00000
     10     -14.4853      2.00000
     11     -14.4518      2.00000
     12     -14.3387      2.00000
     13     -14.3104      2.00000
     14     -14.1871      2.00000
     15     -13.8963      2.00000
     16     -13.4252      2.00000
     17     -13.3133      2.00000
     18     -13.2150      2.00000
     19     -11.4875      2.00000
     20     -11.4632      2.00000
     21     -10.9517      2.00000
     22     -10.8330      2.00000
     23     -10.4569      2.00000
     24     -10.2507      2.00000
     25     -10.1041      2.00000
     26      -9.8446      2.00000
     27      -9.6642      2.00000
     28      -9.5663      2.00000
     29      -9.1578      2.00000
     30      -8.6014      2.00000
     31      -7.0263      2.00000
     32      -7.0260      2.00000
     33      -6.8132      2.00000
     34      -6.8118      2.00000
     35      -6.6104      2.00000
     36      -6.5826      2.00000
     37      -6.2146      2.00000
     38      -6.0901      2.00000
     39      -6.0533      2.00000
     40      -5.9804      2.00000
     41      -5.9187      2.00000
     42      -5.7842      2.00000
     43      -5.7379      2.00000
     44      -5.7034      2.00000
     45      -5.6277      2.00000
     46      -5.4974      2.00000
     47      -5.4472      2.00000
     48      -5.3140      2.00000
     49      -5.2451      2.00000
     50      -5.1890      2.00000
     51      -4.9413      2.00000
     52      -4.9100      2.00000
     53      -4.7507      2.00000
     54      -4.6928      2.00000
     55      -4.5921      2.00000
     56      -4.5233      2.00000
     57      -4.5199      2.00000
     58      -4.4410      2.00000
     59      -4.4047      2.00000
     60      -4.2278      2.00000
     61      -4.0725      2.00000
     62      -4.0146      2.00000
     63      -3.9584      2.00000
     64      -3.8851      2.00000
     65      -3.6231      2.00000
     66      -3.5899      2.00000
     67      -3.4153      2.00000
     68      -3.3653      2.00000
     69      -3.3212      2.00000
     70      -3.3152      2.00000
     71      -3.2352      2.00000
     72      -3.1202      2.00000
     73      -3.0601      2.00000
     74      -2.9928      2.00000
     75      -2.9474      2.00000
     76      -2.9425      2.00000
     77      -2.8653      2.00000
     78      -2.8616      2.00000
     79      -2.6647      2.00000
     80      -2.2725      2.00000
     81      -2.2394      2.00000
     82      -2.1353      2.00006
     83      -1.8523      2.03086
     84      -1.8487      2.03233
     85      -0.8574     -0.00006
     86      -0.7569     -0.00000
     87      -0.3785     -0.00000
     88      -0.3533     -0.00000
     89      -0.1960     -0.00000
     90      -0.1097     -0.00000
     91       0.0534     -0.00000
     92       0.0914     -0.00000
     93       0.3974     -0.00000
     94       0.4411     -0.00000
     95       0.5564     -0.00000
     96       0.5866     -0.00000
     97       0.6215     -0.00000
     98       0.6249     -0.00000
     99       0.8548     -0.00000
    100       0.9310     -0.00000
    101       0.9423     -0.00000
    102       0.9570     -0.00000
    103       1.0577     -0.00000
    104       1.2504     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.7846      2.00000
      2     -15.7791      2.00000
      3     -15.2365      2.00000
      4     -15.2053      2.00000
      5     -14.7980      2.00000
      6     -14.7304      2.00000
      7     -14.7256      2.00000
      8     -14.5756      2.00000
      9     -14.5696      2.00000
     10     -14.2819      2.00000
     11     -14.2535      2.00000
     12     -14.1390      2.00000
     13     -14.0987      2.00000
     14     -14.0467      2.00000
     15     -13.7088      2.00000
     16     -13.5145      2.00000
     17     -13.0576      2.00000
     18     -13.0444      2.00000
     19     -11.5944      2.00000
     20     -11.5664      2.00000
     21     -11.0703      2.00000
     22     -10.9669      2.00000
     23     -10.5951      2.00000
     24     -10.5365      2.00000
     25     -10.4632      2.00000
     26     -10.3007      2.00000
     27     -10.2259      2.00000
     28      -9.9889      2.00000
     29      -9.5003      2.00000
     30      -9.2513      2.00000
     31      -7.4257      2.00000
     32      -7.4205      2.00000
     33      -7.3366      2.00000
     34      -7.3194      2.00000
     35      -6.4343      2.00000
     36      -6.3745      2.00000
     37      -6.3604      2.00000
     38      -6.3210      2.00000
     39      -6.2916      2.00000
     40      -6.2899      2.00000
     41      -6.2083      2.00000
     42      -6.1814      2.00000
     43      -5.9084      2.00000
     44      -5.8720      2.00000
     45      -5.7244      2.00000
     46      -5.7232      2.00000
     47      -5.5285      2.00000
     48      -5.5061      2.00000
     49      -5.2786      2.00000
     50      -5.2386      2.00000
     51      -5.1631      2.00000
     52      -5.0419      2.00000
     53      -4.9174      2.00000
     54      -4.8491      2.00000
     55      -4.7733      2.00000
     56      -4.7727      2.00000
     57      -4.7243      2.00000
     58      -4.6756      2.00000
     59      -4.5449      2.00000
     60      -4.5121      2.00000
     61      -4.3284      2.00000
     62      -4.3196      2.00000
     63      -3.9490      2.00000
     64      -3.8960      2.00000
     65      -3.8672      2.00000
     66      -3.7655      2.00000
     67      -3.7519      2.00000
     68      -3.6801      2.00000
     69      -3.6106      2.00000
     70      -3.5471      2.00000
     71      -3.4373      2.00000
     72      -3.2753      2.00000
     73      -3.2514      2.00000
     74      -3.2490      2.00000
     75      -3.1417      2.00000
     76      -3.0191      2.00000
     77      -2.9827      2.00000
     78      -2.9541      2.00000
     79      -2.8099      2.00000
     80      -2.6704      2.00000
     81      -2.4140      2.00000
     82      -2.1524      2.00004
     83      -2.1320      2.00007
     84      -1.9112      2.01272
     85      -0.5323     -0.00000
     86      -0.5125     -0.00000
     87      -0.3171     -0.00000
     88      -0.3168     -0.00000
     89      -0.1224     -0.00000
     90      -0.1011     -0.00000
     91       0.0365     -0.00000
     92       0.1077     -0.00000
     93       0.5351     -0.00000
     94       0.5421     -0.00000
     95       0.6887     -0.00000
     96       0.7099     -0.00000
     97       0.8507     -0.00000
     98       0.8507     -0.00000
     99       0.8930     -0.00000
    100       0.9049     -0.00000
    101       1.0705     -0.00000
    102       1.0771     -0.00000
    103       1.1822     -0.00000
    104       1.2942     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3121      2.00000
      2     -15.3092      2.00000
      3     -14.8934      2.00000
      4     -14.8826      2.00000
      5     -14.8651      2.00000
      6     -14.8649      2.00000
      7     -14.6853      2.00000
      8     -14.6751      2.00000
      9     -14.2825      2.00000
     10     -14.1036      2.00000
     11     -14.0416      2.00000
     12     -13.9951      2.00000
     13     -13.9776      2.00000
     14     -13.8427      2.00000
     15     -13.7903      2.00000
     16     -13.6681      2.00000
     17     -12.8894      2.00000
     18     -12.8772      2.00000
     19     -11.4351      2.00000
     20     -11.4252      2.00000
     21     -11.1161      2.00000
     22     -11.0742      2.00000
     23     -10.9517      2.00000
     24     -10.9509      2.00000
     25     -10.9307      2.00000
     26     -10.8504      2.00000
     27     -10.4008      2.00000
     28     -10.0794      2.00000
     29      -9.9124      2.00000
     30      -9.8871      2.00000
     31      -7.6039      2.00000
     32      -7.5968      2.00000
     33      -7.5844      2.00000
     34      -7.5735      2.00000
     35      -6.5752      2.00000
     36      -6.5558      2.00000
     37      -6.3908      2.00000
     38      -6.3895      2.00000
     39      -6.3083      2.00000
     40      -6.2542      2.00000
     41      -6.1703      2.00000
     42      -6.0866      2.00000
     43      -5.9477      2.00000
     44      -5.9462      2.00000
     45      -5.7583      2.00000
     46      -5.7533      2.00000
     47      -5.4638      2.00000
     48      -5.4587      2.00000
     49      -5.3369      2.00000
     50      -5.3089      2.00000
     51      -5.1934      2.00000
     52      -5.1289      2.00000
     53      -5.1281      2.00000
     54      -5.1022      2.00000
     55      -5.0261      2.00000
     56      -4.8609      2.00000
     57      -4.8410      2.00000
     58      -4.7716      2.00000
     59      -4.6518      2.00000
     60      -4.6363      2.00000
     61      -4.4809      2.00000
     62      -4.3116      2.00000
     63      -4.2230      2.00000
     64      -4.1466      2.00000
     65      -3.9366      2.00000
     66      -3.9133      2.00000
     67      -3.8620      2.00000
     68      -3.8080      2.00000
     69      -3.6982      2.00000
     70      -3.6597      2.00000
     71      -3.6096      2.00000
     72      -3.6050      2.00000
     73      -3.5289      2.00000
     74      -3.5045      2.00000
     75      -3.1540      2.00000
     76      -3.0421      2.00000
     77      -2.9595      2.00000
     78      -2.9376      2.00000
     79      -2.8613      2.00000
     80      -2.8171      2.00000
     81      -2.6262      2.00000
     82      -2.4957      2.00000
     83      -2.0006      2.00216
     84      -1.9360      2.00817
     85      -0.3900     -0.00000
     86      -0.2917     -0.00000
     87      -0.2483     -0.00000
     88      -0.1394     -0.00000
     89      -0.0643     -0.00000
     90       0.0704     -0.00000
     91       0.2000     -0.00000
     92       0.2946     -0.00000
     93       0.3433     -0.00000
     94       0.5029     -0.00000
     95       0.5837     -0.00000
     96       0.6238     -0.00000
     97       0.6979     -0.00000
     98       0.7889     -0.00000
     99       0.8072     -0.00000
    100       0.9027     -0.00000
    101       0.9552     -0.00000
    102       1.0544     -0.00000
    103       1.1663     -0.00000
    104       1.2197     -0.00000


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


 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
 42.396 -71.800  -0.000  -0.021  -0.056  -0.000  -0.033  -0.090
-71.800 124.094   0.000   0.034   0.093   0.000   0.055   0.150
 -0.000   0.000   9.654   0.000  -0.000  15.384   0.000  -0.000
 -0.021   0.034   0.000   9.653  -0.001   0.000  15.383  -0.002
 -0.056   0.093  -0.000  -0.001   9.650  -0.000  -0.002  15.378
 -0.000   0.000  15.384   0.000  -0.000  24.525   0.000  -0.000
 -0.033   0.055   0.000  15.383  -0.002   0.000  24.523  -0.003
 -0.090   0.150  -0.000  -0.002  15.378  -0.000  -0.003  24.514
 -0.000   0.000  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.003  -0.000  -0.000
  0.001  -0.002   0.000  -0.001   0.003   0.000  -0.002   0.005
 -0.001   0.003  -0.000  -0.004  -0.001  -0.000  -0.007  -0.002
 -0.003   0.006   0.000   0.000  -0.004   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.009  -0.023   0.000   0.108   0.264   0.000  -0.029  -0.066   0.000   0.000  -0.000   0.024   0.012
 -0.023   0.013   0.000  -0.038  -0.098   0.000   0.011   0.025   0.000   0.000   0.000  -0.005  -0.003
  0.000   0.000   2.474   0.000   0.000  -0.731   0.000   0.000  -0.075   0.021   0.000   0.000   0.000
  0.108  -0.038   0.000   2.600   0.267   0.000  -0.781  -0.091   0.000   0.000  -0.035  -0.126  -0.064
  0.264  -0.098   0.000   0.267   2.819   0.000  -0.091  -0.815   0.000   0.000   0.023  -0.093  -0.089
  0.000   0.000  -0.731   0.000   0.000   0.238   0.000   0.000   0.022  -0.006   0.000   0.000   0.000
 -0.029   0.011   0.000  -0.781  -0.091   0.000   0.258   0.034   0.000   0.000   0.010   0.039   0.019
 -0.066   0.025   0.000  -0.091  -0.815   0.000   0.034   0.265   0.000   0.000  -0.007   0.032   0.030
  0.000   0.000  -0.075   0.000   0.000   0.022   0.000   0.000   0.022  -0.016   0.000   0.000   0.000
  0.000   0.000   0.021   0.000   0.000  -0.006   0.000   0.000  -0.016   0.035   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.035   0.023   0.000   0.010  -0.007   0.000   0.000   0.010   0.000   0.000
  0.024  -0.005   0.000  -0.126  -0.093   0.000   0.039   0.032   0.000   0.000   0.000   0.033   0.015
  0.012  -0.003   0.000  -0.064  -0.089   0.000   0.019   0.030   0.000   0.000   0.000   0.015   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0978: real time      0.0979
    FORLOC:  cpu time      0.0039: real time      0.0048
    FORNL :  cpu time      0.4736: real time      0.4762
    STRESS:  cpu time      0.9080: real time      0.9112
    FORCOR:  cpu time      0.0352: real time      0.0373
    FORHAR:  cpu time      0.0112: real time      0.0121
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0002: real time      0.0004

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    22.18944    22.18944    22.18944
  Ewald   15194.73227 19580.27834-19622.98055    -0.00000     0.00000   333.16797
  Hartree 16833.44342 20697.83976-16327.34669     0.00000    -0.00000   445.20585
  E(xc)    -614.00152  -613.01931  -618.17679     0.00000     0.00000    -1.57832
  Local  -35045.63934-43277.17722 32914.01063     0.00000     0.00000  -786.53141
  n-local  2285.63479  2287.61500  2308.07075    -0.00000     0.00000     8.31152
  augment  -522.29248  -519.74066  -527.52664     0.00000    -0.00000    -2.50403
  Kinetic  1844.30723  1817.13420  1847.06761     0.00001     0.00000     3.37157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.62620    -4.88044    -4.69224     0.00000     0.00000    -0.55685
  in kB      -1.11082    -3.33371    -3.20516     0.00000     0.00000    -0.38037
  external pressure =       -2.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.289E+02 0.656E-13 -.184E+03   0.381E+02 0.198E-13 0.187E+03   -.946E+01 0.637E-22 -.362E+01   -.271E-03 -.263E-14 0.155E-03
   -.629E+02 0.239E-12 0.974E+02   0.649E+02 0.164E-13 -.108E+03   -.210E+01 0.320E-22 0.108E+02   -.336E-04 0.179E-14 -.360E-03
   0.828E+02 0.485E-12 0.341E+03   -.809E+02 -.609E-14 -.352E+03   -.229E+01 -.123E-21 0.108E+02   0.850E-04 0.189E-14 0.109E-03
   0.289E+02 0.965E-12 0.184E+03   -.382E+02 0.734E-14 -.187E+03   0.946E+01 -.381E-22 0.362E+01   0.292E-03 0.185E-14 -.159E-03
   -.828E+02 0.414E-14 -.341E+03   0.809E+02 -.888E-14 0.352E+03   0.229E+01 0.171E-21 -.108E+02   -.929E-04 -.210E-14 -.114E-03
   0.630E+02 -.129E-13 -.974E+02   -.650E+02 -.942E-14 0.108E+03   0.211E+01 -.431E-22 -.108E+02   0.320E-04 -.100E-14 0.360E-03
   0.188E+03 -.243E-12 -.208E+03   -.192E+03 0.520E-14 0.197E+03   0.431E+01 0.369E-22 0.112E+02   -.224E-03 0.457E-15 0.499E-03
   -.122E+02 -.690E-13 -.361E+03   0.185E+02 -.711E-14 0.370E+03   -.697E+01 0.152E-21 -.969E+01   -.824E-04 0.820E-15 0.732E-04
   0.479E+02 0.856E-13 0.888E+01   -.401E+02 0.147E-15 -.576E+00   -.840E+01 -.443E-22 -.803E+01   0.220E-03 -.138E-15 -.291E-04
   -.188E+03 -.212E-12 0.208E+03   0.192E+03 -.145E-13 -.197E+03   -.431E+01 0.579E-23 -.112E+02   0.219E-03 -.199E-14 -.482E-03
   -.479E+02 -.975E-12 -.890E+01   0.401E+02 -.141E-14 0.594E+00   0.840E+01 0.102E-22 0.803E+01   -.232E-03 0.366E-17 0.209E-04
   0.121E+02 -.689E-12 0.361E+03   -.185E+02 -.767E-14 -.370E+03   0.697E+01 -.205E-21 0.969E+01   0.871E-04 0.205E-14 -.783E-04
   0.223E+03 -.264E-13 -.439E+03   -.224E+03 -.241E-14 0.444E+03   0.151E+01 0.262E-22 -.551E+01   0.670E-04 -.250E-14 0.829E-04
   0.141E+03 0.261E-12 -.303E+02   -.144E+03 -.674E-15 0.293E+02   0.370E+01 -.420E-24 0.104E+01   0.407E-04 0.434E-15 0.306E-03
   0.483E+02 0.109E-12 -.388E+03   -.531E+02 0.212E-14 0.387E+03   0.527E+01 0.512E-22 0.929E+00   -.448E-03 -.660E-14 -.683E-04
   0.172E+03 -.658E-12 0.208E+03   -.177E+03 0.123E-15 -.210E+03   0.499E+01 -.125E-23 0.216E+01   0.226E-03 0.424E-14 0.211E-03
   -.430E+02 0.329E-13 -.392E+03   0.419E+02 0.129E-13 0.396E+03   0.104E+01 0.602E-22 -.388E+01   0.125E-03 0.297E-14 -.910E-04
   0.776E+02 -.121E-11 -.891E+02   -.786E+02 -.109E-14 0.928E+02   0.113E+01 -.173E-23 -.399E+01   0.141E-03 0.127E-14 0.262E-04
   -.223E+03 -.674E-12 0.439E+03   0.224E+03 0.101E-13 -.444E+03   -.150E+01 0.145E-23 0.551E+01   -.711E-04 0.125E-14 -.694E-04
   -.141E+03 0.748E-12 0.303E+02   0.144E+03 -.630E-14 -.293E+02   -.369E+01 -.684E-22 -.104E+01   -.213E-04 0.823E-15 -.316E-03
   -.172E+03 -.191E-13 -.208E+03   0.177E+03 -.620E-14 0.210E+03   -.498E+01 0.228E-23 -.216E+01   -.235E-03 0.265E-14 -.219E-03
   -.483E+02 -.176E-12 0.388E+03   0.531E+02 0.927E-14 -.387E+03   -.526E+01 -.384E-22 -.929E+00   0.458E-03 -.592E-14 0.617E-04
   -.776E+02 0.487E-13 0.891E+02   0.786E+02 -.161E-13 -.928E+02   -.113E+01 0.482E-24 0.399E+01   -.153E-03 -.558E-14 -.330E-04
   0.430E+02 0.646E-13 0.392E+03   -.420E+02 0.442E-14 -.396E+03   -.104E+01 0.156E-23 0.388E+01   -.130E-03 -.884E-14 0.826E-04
   -.189E+03 -.267E-11 -.396E+03   0.192E+03 0.109E-13 0.399E+03   -.370E+01 -.755E-22 -.308E+01   -.363E-03 0.956E-14 -.177E-03
   0.414E+02 0.721E-13 -.301E+02   -.379E+02 0.483E-14 0.333E+02   -.362E+01 0.249E-24 -.325E+01   -.216E-05 0.583E-14 0.556E-03
   -.574E+02 -.120E-12 0.439E+03   0.567E+02 -.839E-14 -.444E+03   0.770E+00 -.181E-21 0.489E+01   0.535E-03 -.702E-14 -.261E-03
   -.414E+02 -.161E-12 0.301E+02   0.379E+02 -.446E-14 -.333E+02   0.362E+01 0.195E-22 0.325E+01   0.661E-05 -.103E-13 -.561E-03
   0.189E+03 0.172E-13 0.396E+03   -.192E+03 0.437E-14 -.399E+03   0.370E+01 0.518E-22 0.308E+01   0.353E-03 -.107E-13 0.176E-03
   0.574E+02 -.545E-13 -.439E+03   -.568E+02 -.131E-13 0.444E+03   -.771E+00 0.163E-21 -.489E+01   -.522E-03 0.182E-14 0.277E-03
 -----------------------------------------------------------------------------------------------
   -.372E-02 -.477E-11 -.996E-03   0.320E-12 -.586E-14 0.000E+00   0.343E-02 0.287E-22 0.285E-02   0.581E-05 -.256E-13 -.230E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.72989      0.00000      5.99774        -0.183803     -0.000000     -0.043212
     14.00952      1.92970      5.70857        -0.103945      0.000000      0.261877
     23.95766      1.92970      0.31466        -0.304894     -0.000000      0.330615
      6.74924      1.92970      2.66556         0.181640      0.000000      0.043070
     16.26691      0.00000      8.34863         0.306417     -0.000000     -0.332041
      0.46960      0.00000      2.95473         0.102818     -0.000000     -0.262537
      4.19140      1.92970      6.52084        -0.006585      0.000000      0.757812
     11.64040      0.00000      8.38852        -0.615320     -0.000000     -0.330788
     21.58880      0.00000      2.99462        -0.551132     -0.000000      0.281223
     10.28747      0.00000      2.14245         0.008450     -0.000000     -0.757530
     18.63603      1.92970      5.66867         0.549637      0.000000     -0.281672
      2.83872      1.92970      0.27477         0.613418     -0.000000      0.329732
      3.56707      0.00000      8.09274         0.027538     -0.000000     -0.572518
      5.74103      0.00000      4.51129         0.136762     -0.000000      0.013054
      9.98264      1.92970      8.05403         0.500130     -0.000000      0.254102
     19.93103      1.92970      2.66013         0.232823     -0.000000      0.023172
     14.17018      1.92970      8.18646         0.019121     -0.000000     -0.272684
     24.11857      1.92970      2.79232         0.111518      0.000000     -0.261976
     10.91180      1.92970      0.57055        -0.027088     -0.000000      0.573083
      8.73783      1.92970      4.15201        -0.135322     -0.000000     -0.011738
     20.29353      0.00000      6.00317        -0.230337     -0.000000     -0.021821
      4.49623      0.00000      0.60926        -0.497931     -0.000000     -0.253741
     16.10625      0.00000      5.87074        -0.112827     -0.000000      0.262368
      0.30895      0.00000      0.47684        -0.020208     -0.000000      0.272976
     18.13862      1.92970      8.14987        -0.165601      0.000000      0.286903
      2.34131      1.92970      2.75597        -0.083798     -0.000000     -0.053053
      7.93714      0.00000      1.20531         0.096052      0.000000      0.133833
     12.13755      0.00000      5.90733         0.084889     -0.000000      0.053895
     22.08595      0.00000      0.51342         0.165235     -0.000000     -0.286789
      6.54198      1.92970      7.45798        -0.097654     -0.000000     -0.135615
 -----------------------------------------------------------------------------------
    total drift:                               -0.000279     -0.000000      0.001831


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.09713537 eV

  energy  without entropy=     -130.12080563  energy(sigma->0) =     -130.10502546
 


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


    POTLOK:  cpu time      0.0360: real time      0.0368


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


 stress matrix after NEB project (eV)
     -1.62620      0.00000     -0.55685
      0.00000     -4.88044      0.00000
     -0.55685      0.00000     -4.69224
  FORCES: max atom, RMS     0.757841    0.305567
  FORCE total and by dimension    1.673658    0.757812
  Stress total and by dimension    7.007175    4.880442


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


    WAVPRE:  cpu time      0.0167: real time      0.0288
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.1461: real time      0.1466
     LOOP+:  cpu time     49.9428: real time     51.1342


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


    POTLOK:  cpu time      0.0332: real time      0.0338
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.7115: real time      1.7127
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0932: real time      0.0961
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8412: real time      1.8458

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.6114492E-01  (-0.3863887E+00)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6726185 magnetization 

 Broyden mixing:
  rms(total) = 0.15546E+00    rms(broyden)= 0.15546E+00
  rms(prec ) = 0.15752E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21225.10606718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.23592370
  PAW double counting   =     12603.61439495   -11901.10906412
  entropy T*S    EENTRO =         0.02083619
  eigenvalues    EBANDS =     -1258.36440361
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.15827278 eV

  energy without entropy =     -130.17910898  energy(sigma->0) =     -130.16521818


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




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


    POTLOK:  cpu time      0.0336: real time      0.0449
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9406: real time      1.9429
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0939: real time      0.0957
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0714: real time      2.0867

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.2210190E-01  (-0.3385900E-01)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6658389 magnetization 

 Broyden mixing:
  rms(total) = 0.44606E-01    rms(broyden)= 0.44600E-01
  rms(prec ) = 0.46588E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9189
  0.9189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21225.25285198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.25341670
  PAW double counting   =     12674.74218689   -11972.26619688
  entropy T*S    EENTRO =         0.02091297
  eigenvalues    EBANDS =     -1258.19296367
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18037469 eV

  energy without entropy =     -130.20128765  energy(sigma->0) =     -130.18734568


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




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


    POTLOK:  cpu time      0.0342: real time      0.0459
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9664: real time      1.9709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0944: real time      0.0959
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0991: real time      2.1169

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.1273393E-02  (-0.2185641E-02)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6609138 magnetization 

 Broyden mixing:
  rms(total) = 0.28715E-01    rms(broyden)= 0.28715E-01
  rms(prec ) = 0.29779E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9580
  0.9580  0.9580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21225.75440655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.24896858
  PAW double counting   =     12687.25185583   -11984.80171857
  entropy T*S    EENTRO =         0.02094645
  eigenvalues    EBANDS =     -1257.66876458
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17910130 eV

  energy without entropy =     -130.20004774  energy(sigma->0) =     -130.18608344


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




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


    POTLOK:  cpu time      0.0339: real time      0.0445
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      1.9396: real time      1.9467
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0967: real time      0.0967
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0752: real time      2.0929

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.8083924E-03  (-0.3339941E-03)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6589646 magnetization 

 Broyden mixing:
  rms(total) = 0.17618E-01    rms(broyden)= 0.17618E-01
  rms(prec ) = 0.18304E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0344
  1.0122  1.0456  1.0456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21225.96394196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.24450221
  PAW double counting   =     12700.19848598   -11997.76101159
  entropy T*S    EENTRO =         0.02098898
  eigenvalues    EBANDS =     -1257.45026679
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17829290 eV

  energy without entropy =     -130.19928189  energy(sigma->0) =     -130.18528923


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




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


    POTLOK:  cpu time      0.0449: real time      0.0453
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9910: real time      1.9922
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0954: real time      0.0954
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.1345: real time      2.1362

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.3190905E-03  (-0.7545306E-04)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6581181 magnetization 

 Broyden mixing:
  rms(total) = 0.10616E-01    rms(broyden)= 0.10616E-01
  rms(prec ) = 0.10997E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3503
  2.6853  0.9107  0.9107  0.8947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21226.13512551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.24159540
  PAW double counting   =     12715.25230849   -12012.82556328
  entropy T*S    EENTRO =         0.02104245
  eigenvalues    EBANDS =     -1257.27099525
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17797381 eV

  energy without entropy =     -130.19901626  energy(sigma->0) =     -130.18498796


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




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


    POTLOK:  cpu time      0.0343: real time      0.0448
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0589: real time      2.0713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0897: real time      0.0955
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1864: real time      2.2150

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.1209539E-03  (-0.5651720E-04)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6573534 magnetization 

 Broyden mixing:
  rms(total) = 0.52275E-02    rms(broyden)= 0.52274E-02
  rms(prec ) = 0.54044E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3053
  2.6116  0.9322  0.9322  1.0252  1.0252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21226.34344912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.23751423
  PAW double counting   =     12735.29811773   -12032.88407541
  entropy T*S    EENTRO =         0.02101761
  eigenvalues    EBANDS =     -1257.05390412
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17785286 eV

  energy without entropy =     -130.19887047  energy(sigma->0) =     -130.18485873


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




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


    POTLOK:  cpu time      0.0343: real time      0.0433
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.8415: real time      1.8478
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.9758: real time      1.9911

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.4235203E-04  (-0.4149148E-04)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6571983 magnetization 

 Broyden mixing:
  rms(total) = 0.70761E-02    rms(broyden)= 0.70761E-02
  rms(prec ) = 0.71514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2284
  2.7549  1.1709  1.1709  0.9344  0.9344  0.4051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21226.31611936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.23792773
  PAW double counting   =     12736.08281588   -12033.66763191
  entropy T*S    EENTRO =         0.02094150
  eigenvalues    EBANDS =     -1257.08192829
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17789521 eV

  energy without entropy =     -130.19883671  energy(sigma->0) =     -130.18487571


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




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


    POTLOK:  cpu time      0.0338: real time      0.0457
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.6599: real time      1.6629
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0963: real time      0.0966
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7934: real time      1.8086

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.1198004E-04  (-0.2912437E-05)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6572081 magnetization 

 Broyden mixing:
  rms(total) = 0.47712E-02    rms(broyden)= 0.47712E-02
  rms(prec ) = 0.48358E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2247
  2.5477  1.5109  1.0199  1.0199  0.9737  0.7502  0.7502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21226.31538952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.23778000
  PAW double counting   =     12738.07350880   -12035.65837645
  entropy T*S    EENTRO =         0.02089684
  eigenvalues    EBANDS =     -1257.08272156
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17790719 eV

  energy without entropy =     -130.19880403  energy(sigma->0) =     -130.18487280


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




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


    POTLOK:  cpu time      0.0337: real time      0.0454
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.3727: real time      1.3730
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0961: real time      0.0961
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5060: real time      1.5180

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.2587170E-04  (-0.1102503E-05)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6573069 magnetization 

 Broyden mixing:
  rms(total) = 0.32952E-02    rms(broyden)= 0.32952E-02
  rms(prec ) = 0.33491E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2920
  2.7808  1.6264  1.1852  1.0424  1.0424  1.0377  1.0377  0.5831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21226.30159832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.23779121
  PAW double counting   =     12739.03697978   -12036.62107813
  entropy T*S    EENTRO =         0.02083944
  eigenvalues    EBANDS =     -1257.09723931
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17793306 eV

  energy without entropy =     -130.19877251  energy(sigma->0) =     -130.18487954


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




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


    POTLOK:  cpu time      0.0359: real time      0.0452
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      1.3942: real time      1.3948
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5307: real time      1.5406

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.3430574E-04  (-0.1144779E-05)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6573390 magnetization 

 Broyden mixing:
  rms(total) = 0.14216E-02    rms(broyden)= 0.14216E-02
  rms(prec ) = 0.14740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2922
  2.8455  1.6197  1.6197  1.1276  1.1276  0.8941  0.8941  0.7509  0.7509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21226.30620266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.23749524
  PAW double counting   =     12740.70036086   -12038.28446126
  entropy T*S    EENTRO =         0.02077644
  eigenvalues    EBANDS =     -1257.09290020
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17796737 eV

  energy without entropy =     -130.19874381  energy(sigma->0) =     -130.18489285


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




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


    POTLOK:  cpu time      0.0345: real time      0.0442
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.3532: real time      1.3541
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0962: real time      0.0962
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4874: real time      1.4980

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.2607597E-04  (-0.5241460E-06)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6573673 magnetization 

 Broyden mixing:
  rms(total) = 0.67064E-03    rms(broyden)= 0.67064E-03
  rms(prec ) = 0.72847E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3059
  2.7596  1.8347  1.3850  1.3850  1.0884  1.0884  0.9597  0.9597  0.9753  0.6232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21226.30995595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.23743198
  PAW double counting   =     12741.22392651   -12038.80795246
  entropy T*S    EENTRO =         0.02073663
  eigenvalues    EBANDS =     -1257.08927089
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17799344 eV

  energy without entropy =     -130.19873007  energy(sigma->0) =     -130.18490565


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




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


    POTLOK:  cpu time      0.0339: real time      0.0458
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      1.3985: real time      1.3993
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0961: real time      0.0961
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5322: real time      1.5449

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.2055116E-04  (-0.2642347E-06)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6573848 magnetization 

 Broyden mixing:
  rms(total) = 0.37371E-03    rms(broyden)= 0.37371E-03
  rms(prec ) = 0.43070E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4482
  2.8028  2.8028  1.6529  1.6529  1.4867  1.1506  0.9242  0.9242  0.9457  0.9457
  0.6415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21226.31156419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.23732613
  PAW double counting   =     12741.33187191   -12038.91582142
  entropy T*S    EENTRO =         0.02070659
  eigenvalues    EBANDS =     -1257.08783545
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17801399 eV

  energy without entropy =     -130.19872058  energy(sigma->0) =     -130.18491619


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




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


    POTLOK:  cpu time      0.0352: real time      0.0465
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      1.3569: real time      1.3578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0962: real time      0.0963
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4925: real time      1.5047

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.3089039E-04  (-0.5028543E-06)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6574131 magnetization 

 Broyden mixing:
  rms(total) = 0.35044E-03    rms(broyden)= 0.35044E-03
  rms(prec ) = 0.36552E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4466
  3.5930  2.7238  1.6226  1.6226  1.4167  0.9457  0.9457  1.1030  0.9432  0.9432
  0.8568  0.6425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21226.31651520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.23715731
  PAW double counting   =     12741.47221542   -12039.05615047
  entropy T*S    EENTRO =         0.02065266
  eigenvalues    EBANDS =     -1257.08304467
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17804489 eV

  energy without entropy =     -130.19869755  energy(sigma->0) =     -130.18492911


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




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


    POTLOK:  cpu time      0.0339: real time      0.0462
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.2818: real time      1.2822
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3183: real time      1.3310

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.5634409E-05  (-0.2133269E-06)
 number of electron     167.9999929 magnetization 
 augmentation part      -24.6574131 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15175.66726235
  -Hartree energ DENC   =    -21226.31682787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.23716265
  PAW double counting   =     12741.46639240   -12039.05031783
  entropy T*S    EENTRO =         0.02064047
  eigenvalues    EBANDS =     -1257.08272973
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17805052 eV

  energy without entropy =     -130.19869099  energy(sigma->0) =     -130.18493068


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5690       2 -95.5147       3 -95.6459       4 -94.5583       5 -95.4763
       6 -95.6521       7 -94.3830       8 -95.3370       9 -95.3765      10 -94.3807
      11 -95.3359      12 -95.4372      13 -92.1315      14 -92.5392      15 -93.1305
      16 -93.2050      17 -93.4861      18 -93.6429      19 -92.0409      20 -92.5592
      21 -93.1951      22 -93.1540      23 -93.5164      24 -93.6671      25 -93.4721
      26 -93.6821      27 -92.6225      28 -93.5903      29 -93.5771      30 -92.6503
 
 
 
 E-fermi :  -1.5148     XC(G=0):  -3.5716     alpha+bet : -3.4022

 Fermi energy:        -1.5148041288

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5427      2.00000
      2     -16.4692      2.00000
      3     -15.9102      2.00000
      4     -15.8388      2.00000
      5     -15.5157      2.00000
      6     -15.3379      2.00000
      7     -15.1988      2.00000
      8     -14.8967      2.00000
      9     -14.8148      2.00000
     10     -14.6470      2.00000
     11     -14.5457      2.00000
     12     -14.4779      2.00000
     13     -14.3968      2.00000
     14     -14.3817      2.00000
     15     -14.2287      2.00000
     16     -13.6851      2.00000
     17     -13.4459      2.00000
     18     -13.4192      2.00000
     19     -11.3133      2.00000
     20     -11.1952      2.00000
     21     -10.8931      2.00000
     22     -10.6866      2.00000
     23     -10.3059      2.00000
     24     -10.0234      2.00000
     25      -9.8685      2.00000
     26      -9.7078      2.00000
     27      -9.1001      2.00000
     28      -8.9370      2.00000
     29      -8.9011      2.00000
     30      -8.0034      2.00000
     31      -6.9353      2.00000
     32      -6.8158      2.00000
     33      -6.4642      2.00000
     34      -6.2503      2.00000
     35      -6.1902      2.00000
     36      -6.0886      2.00000
     37      -5.9450      2.00000
     38      -5.7131      2.00000
     39      -5.6526      2.00000
     40      -5.4591      2.00000
     41      -5.4317      2.00000
     42      -5.2738      2.00000
     43      -5.1552      2.00000
     44      -5.1454      2.00000
     45      -5.0774      2.00000
     46      -4.8703      2.00000
     47      -4.8515      2.00000
     48      -4.7483      2.00000
     49      -4.6768      2.00000
     50      -4.6453      2.00000
     51      -4.5452      2.00000
     52      -4.4322      2.00000
     53      -4.4038      2.00000
     54      -4.3428      2.00000
     55      -4.3156      2.00000
     56      -4.2146      2.00000
     57      -4.1903      2.00000
     58      -3.9736      2.00000
     59      -3.9181      2.00000
     60      -3.8395      2.00000
     61      -3.7034      2.00000
     62      -3.6988      2.00000
     63      -3.6633      2.00000
     64      -3.6220      2.00000
     65      -3.6148      2.00000
     66      -3.5948      2.00000
     67      -3.5020      2.00000
     68      -3.3910      2.00000
     69      -3.3383      2.00000
     70      -3.2113      2.00000
     71      -3.1572      2.00000
     72      -3.0464      2.00000
     73      -2.9054      2.00000
     74      -2.8556      2.00000
     75      -2.7871      2.00000
     76      -2.6647      2.00000
     77      -2.6635      2.00000
     78      -2.6079      2.00000
     79      -2.5585      2.00000
     80      -2.5568      2.00000
     81      -2.2956      2.00000
     82      -2.0284      2.00170
     83      -1.7018      2.03395
     84      -1.6097      1.71162
     85      -1.2044     -0.05057
     86      -1.0881     -0.01014
     87      -0.9682     -0.00077
     88      -0.9017     -0.00013
     89      -0.5962     -0.00000
     90      -0.5076     -0.00000
     91      -0.4231     -0.00000
     92      -0.1880     -0.00000
     93      -0.1329     -0.00000
     94       0.0389     -0.00000
     95       0.1022     -0.00000
     96       0.2051     -0.00000
     97       0.2580     -0.00000
     98       0.3325     -0.00000
     99       0.4589     -0.00000
    100       0.4725     -0.00000
    101       0.5245     -0.00000
    102       0.7291     -0.00000
    103       0.8470     -0.00000
    104       0.9107     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4561      2.00000
      2     -16.3821      2.00000
      3     -15.8283      2.00000
      4     -15.7587      2.00000
      5     -15.4292      2.00000
      6     -15.2611      2.00000
      7     -15.1294      2.00000
      8     -14.8187      2.00000
      9     -14.7469      2.00000
     10     -14.5813      2.00000
     11     -14.5256      2.00000
     12     -14.4386      2.00000
     13     -14.3812      2.00000
     14     -14.3414      2.00000
     15     -14.1580      2.00000
     16     -13.6172      2.00000
     17     -13.4305      2.00000
     18     -13.3735      2.00000
     19     -11.3667      2.00000
     20     -11.2474      2.00000
     21     -10.8995      2.00000
     22     -10.6979      2.00000
     23     -10.3495      2.00000
     24     -10.0728      2.00000
     25      -9.9036      2.00000
     26      -9.7411      2.00000
     27      -9.2366      2.00000
     28      -9.0770      2.00000
     29      -8.9597      2.00000
     30      -8.1507      2.00000
     31      -6.8709      2.00000
     32      -6.7546      2.00000
     33      -6.4583      2.00000
     34      -6.4333      2.00000
     35      -6.3876      2.00000
     36      -6.1898      2.00000
     37      -6.0655      2.00000
     38      -5.9836      2.00000
     39      -5.9272      2.00000
     40      -5.6192      2.00000
     41      -5.6073      2.00000
     42      -5.4832      2.00000
     43      -5.4517      2.00000
     44      -5.3959      2.00000
     45      -5.3192      2.00000
     46      -5.0918      2.00000
     47      -5.0872      2.00000
     48      -4.9362      2.00000
     49      -4.9207      2.00000
     50      -4.8162      2.00000
     51      -4.5930      2.00000
     52      -4.5648      2.00000
     53      -4.5189      2.00000
     54      -4.4825      2.00000
     55      -4.4381      2.00000
     56      -4.3754      2.00000
     57      -4.3438      2.00000
     58      -4.1552      2.00000
     59      -4.1015      2.00000
     60      -4.0165      2.00000
     61      -3.9772      2.00000
     62      -3.8726      2.00000
     63      -3.8084      2.00000
     64      -3.7154      2.00000
     65      -3.5945      2.00000
     66      -3.5371      2.00000
     67      -3.4349      2.00000
     68      -3.3488      2.00000
     69      -3.1862      2.00000
     70      -3.1182      2.00000
     71      -3.0996      2.00000
     72      -3.0180      2.00000
     73      -2.9365      2.00000
     74      -2.8797      2.00000
     75      -2.8169      2.00000
     76      -2.7925      2.00000
     77      -2.7485      2.00000
     78      -2.6662      2.00000
     79      -2.6027      2.00000
     80      -2.4742      2.00000
     81      -2.0126      2.00243
     82      -1.9482      2.00898
     83      -1.7127      2.04804
     84      -1.6948      2.02274
     85      -1.0930     -0.01108
     86      -0.8613     -0.00004
     87      -0.5232     -0.00000
     88      -0.4309     -0.00000
     89      -0.3842     -0.00000
     90      -0.2776     -0.00000
     91      -0.2027     -0.00000
     92      -0.1021     -0.00000
     93      -0.0020     -0.00000
     94       0.0963     -0.00000
     95       0.1638     -0.00000
     96       0.2659     -0.00000
     97       0.3100     -0.00000
     98       0.4472     -0.00000
     99       0.6201     -0.00000
    100       0.6396     -0.00000
    101       0.7414     -0.00000
    102       0.7828     -0.00000
    103       0.8246     -0.00000
    104       0.9543     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2040      2.00000
      2     -16.1284      2.00000
      3     -15.5957      2.00000
      4     -15.5301      2.00000
      5     -15.1786      2.00000
      6     -15.0490      2.00000
      7     -14.9443      2.00000
      8     -14.6004      2.00000
      9     -14.5728      2.00000
     10     -14.5092      2.00000
     11     -14.4025      2.00000
     12     -14.3616      2.00000
     13     -14.3322      2.00000
     14     -14.2336      2.00000
     15     -13.9699      2.00000
     16     -13.4524      2.00000
     17     -13.4072      2.00000
     18     -13.2437      2.00000
     19     -11.5087      2.00000
     20     -11.3866      2.00000
     21     -10.9536      2.00000
     22     -10.7722      2.00000
     23     -10.4727      2.00000
     24     -10.2528      2.00000
     25     -10.0818      2.00000
     26      -9.8418      2.00000
     27      -9.6608      2.00000
     28      -9.5231      2.00000
     29      -9.1576      2.00000
     30      -8.5982      2.00000
     31      -7.0583      2.00000
     32      -7.0084      2.00000
     33      -6.8429      2.00000
     34      -6.7508      2.00000
     35      -6.6320      2.00000
     36      -6.5278      2.00000
     37      -6.2525      2.00000
     38      -6.1411      2.00000
     39      -6.0838      2.00000
     40      -5.9865      2.00000
     41      -5.9399      2.00000
     42      -5.8030      2.00000
     43      -5.7553      2.00000
     44      -5.7445      2.00000
     45      -5.6417      2.00000
     46      -5.5041      2.00000
     47      -5.4247      2.00000
     48      -5.3251      2.00000
     49      -5.2579      2.00000
     50      -5.1824      2.00000
     51      -5.0317      2.00000
     52      -4.9351      2.00000
     53      -4.7693      2.00000
     54      -4.6999      2.00000
     55      -4.6437      2.00000
     56      -4.5451      2.00000
     57      -4.4769      2.00000
     58      -4.4454      2.00000
     59      -4.3519      2.00000
     60      -4.2436      2.00000
     61      -4.0912      2.00000
     62      -4.0144      2.00000
     63      -3.9780      2.00000
     64      -3.8556      2.00000
     65      -3.6254      2.00000
     66      -3.5810      2.00000
     67      -3.4212      2.00000
     68      -3.3691      2.00000
     69      -3.3415      2.00000
     70      -3.2613      2.00000
     71      -3.2504      2.00000
     72      -3.1150      2.00000
     73      -3.0410      2.00000
     74      -3.0146      2.00000
     75      -2.9630      2.00000
     76      -2.9433      2.00000
     77      -2.8643      2.00000
     78      -2.8445      2.00000
     79      -2.6861      2.00000
     80      -2.3223      2.00000
     81      -2.2461      2.00000
     82      -2.1448      2.00008
     83      -1.8710      2.03035
     84      -1.8584      2.03554
     85      -0.8510     -0.00003
     86      -0.6218     -0.00000
     87      -0.3748     -0.00000
     88      -0.3039     -0.00000
     89      -0.1270     -0.00000
     90      -0.0698     -0.00000
     91       0.0823     -0.00000
     92       0.1410     -0.00000
     93       0.4160     -0.00000
     94       0.4689     -0.00000
     95       0.5610     -0.00000
     96       0.6025     -0.00000
     97       0.6644     -0.00000
     98       0.6979     -0.00000
     99       0.8646     -0.00000
    100       0.9219     -0.00000
    101       0.9567     -0.00000
    102       1.0045     -0.00000
    103       1.0640     -0.00000
    104       1.2029     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8133      2.00000
      2     -15.7347      2.00000
      3     -15.2586      2.00000
      4     -15.1946      2.00000
      5     -14.8232      2.00000
      6     -14.7581      2.00000
      7     -14.7215      2.00000
      8     -14.6045      2.00000
      9     -14.4971      2.00000
     10     -14.3328      2.00000
     11     -14.2966      2.00000
     12     -14.1965      2.00000
     13     -14.1393      2.00000
     14     -14.1120      2.00000
     15     -13.7573      2.00000
     16     -13.5245      2.00000
     17     -13.2269      2.00000
     18     -13.0497      2.00000
     19     -11.6146      2.00000
     20     -11.4955      2.00000
     21     -11.0856      2.00000
     22     -10.9516      2.00000
     23     -10.6091      2.00000
     24     -10.5534      2.00000
     25     -10.4716      2.00000
     26     -10.3022      2.00000
     27     -10.1893      2.00000
     28     -10.0138      2.00000
     29      -9.5319      2.00000
     30      -9.2558      2.00000
     31      -7.4548      2.00000
     32      -7.3766      2.00000
     33      -7.3540      2.00000
     34      -7.2547      2.00000
     35      -6.4529      2.00000
     36      -6.3987      2.00000
     37      -6.3637      2.00000
     38      -6.3342      2.00000
     39      -6.3175      2.00000
     40      -6.3103      2.00000
     41      -6.2182      2.00000
     42      -6.1734      2.00000
     43      -5.9223      2.00000
     44      -5.8644      2.00000
     45      -5.7460      2.00000
     46      -5.7009      2.00000
     47      -5.5540      2.00000
     48      -5.4616      2.00000
     49      -5.3084      2.00000
     50      -5.2781      2.00000
     51      -5.1823      2.00000
     52      -5.0532      2.00000
     53      -4.9193      2.00000
     54      -4.8738      2.00000
     55      -4.7938      2.00000
     56      -4.7709      2.00000
     57      -4.7009      2.00000
     58      -4.6475      2.00000
     59      -4.5569      2.00000
     60      -4.4954      2.00000
     61      -4.3469      2.00000
     62      -4.2842      2.00000
     63      -3.9519      2.00000
     64      -3.9005      2.00000
     65      -3.8629      2.00000
     66      -3.7765      2.00000
     67      -3.7507      2.00000
     68      -3.6651      2.00000
     69      -3.6005      2.00000
     70      -3.5441      2.00000
     71      -3.4507      2.00000
     72      -3.2998      2.00000
     73      -3.2727      2.00000
     74      -3.2401      2.00000
     75      -3.1365      2.00000
     76      -3.0306      2.00000
     77      -2.9861      2.00000
     78      -2.9456      2.00000
     79      -2.8082      2.00000
     80      -2.6673      2.00000
     81      -2.4669      2.00000
     82      -2.2051      2.00001
     83      -2.1426      2.00008
     84      -1.9349      2.01140
     85      -0.5504     -0.00000
     86      -0.3846     -0.00000
     87      -0.3004     -0.00000
     88      -0.2797     -0.00000
     89      -0.0552     -0.00000
     90      -0.0304     -0.00000
     91       0.0604     -0.00000
     92       0.2056     -0.00000
     93       0.5301     -0.00000
     94       0.5920     -0.00000
     95       0.7043     -0.00000
     96       0.7675     -0.00000
     97       0.8572     -0.00000
     98       0.8777     -0.00000
     99       0.9203     -0.00000
    100       0.9730     -0.00000
    101       1.1042     -0.00000
    102       1.1211     -0.00000
    103       1.2221     -0.00000
    104       1.3577     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3418      2.00000
      2     -15.2581      2.00000
      3     -14.9197      2.00000
      4     -14.8947      2.00000
      5     -14.8509      2.00000
      6     -14.7987      2.00000
      7     -14.7151      2.00000
      8     -14.6095      2.00000
      9     -14.3109      2.00000
     10     -14.1829      2.00000
     11     -14.1031      2.00000
     12     -14.0703      2.00000
     13     -14.0215      2.00000
     14     -13.8871      2.00000
     15     -13.8131      2.00000
     16     -13.6949      2.00000
     17     -13.0797      2.00000
     18     -12.8827      2.00000
     19     -11.4622      2.00000
     20     -11.3702      2.00000
     21     -11.1588      2.00000
     22     -11.1037      2.00000
     23     -10.9799      2.00000
     24     -10.9515      2.00000
     25     -10.8893      2.00000
     26     -10.8409      2.00000
     27     -10.4239      2.00000
     28     -10.1453      2.00000
     29      -9.9294      2.00000
     30      -9.9013      2.00000
     31      -7.6314      2.00000
     32      -7.6119      2.00000
     33      -7.5196      2.00000
     34      -7.4970      2.00000
     35      -6.5861      2.00000
     36      -6.5642      2.00000
     37      -6.4236      2.00000
     38      -6.3702      2.00000
     39      -6.3245      2.00000
     40      -6.2475      2.00000
     41      -6.1758      2.00000
     42      -6.0743      2.00000
     43      -5.9769      2.00000
     44      -5.9139      2.00000
     45      -5.7866      2.00000
     46      -5.7524      2.00000
     47      -5.4904      2.00000
     48      -5.4743      2.00000
     49      -5.3503      2.00000
     50      -5.2693      2.00000
     51      -5.1877      2.00000
     52      -5.1531      2.00000
     53      -5.1201      2.00000
     54      -5.0752      2.00000
     55      -4.9895      2.00000
     56      -4.8922      2.00000
     57      -4.8507      2.00000
     58      -4.7583      2.00000
     59      -4.6643      2.00000
     60      -4.6108      2.00000
     61      -4.4997      2.00000
     62      -4.3325      2.00000
     63      -4.2265      2.00000
     64      -4.1464      2.00000
     65      -3.9373      2.00000
     66      -3.9233      2.00000
     67      -3.8392      2.00000
     68      -3.7915      2.00000
     69      -3.7095      2.00000
     70      -3.6643      2.00000
     71      -3.6137      2.00000
     72      -3.6053      2.00000
     73      -3.5392      2.00000
     74      -3.5046      2.00000
     75      -3.1584      2.00000
     76      -3.0526      2.00000
     77      -2.9704      2.00000
     78      -2.9444      2.00000
     79      -2.8645      2.00000
     80      -2.8219      2.00000
     81      -2.6677      2.00000
     82      -2.5255      2.00000
     83      -2.0605      2.00079
     84      -1.9553      2.00787
     85      -0.3824     -0.00000
     86      -0.2564     -0.00000
     87      -0.1966     -0.00000
     88      -0.0560     -0.00000
     89      -0.0340     -0.00000
     90       0.1537     -0.00000
     91       0.2148     -0.00000
     92       0.3072     -0.00000
     93       0.4653     -0.00000
     94       0.5505     -0.00000
     95       0.5862     -0.00000
     96       0.7082     -0.00000
     97       0.7421     -0.00000
     98       0.8161     -0.00000
     99       0.8716     -0.00000
    100       0.9282     -0.00000
    101       0.9932     -0.00000
    102       1.0778     -0.00000
    103       1.2045     -0.00000
    104       1.2244     -0.00000


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


 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
 42.399 -71.805  -0.000  -0.021  -0.057  -0.000  -0.034  -0.092
-71.805 124.102   0.000   0.035   0.095   0.000   0.056   0.153
 -0.000   0.000   9.655   0.000   0.000  15.386   0.000   0.000
 -0.021   0.035   0.000   9.654  -0.001   0.000  15.384  -0.002
 -0.057   0.095   0.000  -0.001   9.650   0.000  -0.002  15.379
 -0.000   0.000  15.386   0.000   0.000  24.527   0.000   0.000
 -0.034   0.056   0.000  15.384  -0.002   0.000  24.525  -0.003
 -0.092   0.153   0.000  -0.002  15.379   0.000  -0.003  24.516
  0.000  -0.000  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.003  -0.000  -0.000
  0.001  -0.002   0.000  -0.001   0.003   0.000  -0.002   0.005
 -0.002   0.004  -0.000  -0.004  -0.001  -0.000  -0.007  -0.002
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.009  -0.022   0.000   0.108   0.260   0.000  -0.027  -0.064   0.000   0.000  -0.000   0.024   0.012
 -0.022   0.013   0.000  -0.040  -0.100   0.000   0.011   0.026   0.000   0.000   0.000  -0.005  -0.003
  0.000   0.000   2.490   0.000   0.000  -0.740   0.000   0.000  -0.077   0.021   0.000   0.000   0.000
  0.108  -0.040   0.000   2.637   0.296   0.000  -0.797  -0.100   0.000   0.000  -0.036  -0.130  -0.066
  0.260  -0.100   0.000   0.296   2.867   0.000  -0.100  -0.834   0.000   0.000   0.023  -0.097  -0.093
  0.000   0.000  -0.740   0.000   0.000   0.242   0.000   0.000   0.022  -0.006   0.000   0.000   0.000
 -0.027   0.011   0.000  -0.797  -0.100   0.000   0.264   0.038   0.000   0.000   0.011   0.040   0.020
 -0.064   0.026   0.000  -0.100  -0.834   0.000   0.038   0.272   0.000   0.000  -0.007   0.033   0.031
  0.000   0.000  -0.077   0.000   0.000   0.022   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.021   0.000   0.000  -0.006   0.000   0.000  -0.016   0.035   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.036   0.023   0.000   0.011  -0.007   0.000   0.000   0.011   0.001   0.000
  0.024  -0.005   0.000  -0.130  -0.097   0.000   0.040   0.033   0.000   0.000   0.001   0.033   0.016
  0.012  -0.003   0.000  -0.066  -0.093   0.000   0.020   0.031   0.000   0.000   0.000   0.016   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0980: real time      0.0980
    FORLOC:  cpu time      0.0036: real time      0.0036
    FORNL :  cpu time      0.4742: real time      0.4743
    STRESS:  cpu time      0.9242: real time      0.9247
    FORCOR:  cpu time      0.0346: real time      0.0346
    FORHAR:  cpu time      0.0111: real time      0.0111
    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    22.18944    22.18944    22.18944
  Ewald   15200.89983 19614.03580-19639.28556    -0.00000    -0.00000   328.61364
  Hartree 16843.31654 20720.66696-16337.67269     0.00000    -0.00000   443.34070
  E(xc)    -614.53409  -613.54326  -618.72163    -0.00000     0.00000    -1.62328
  Local  -35063.31275-43333.85778 32938.38527     0.00000     0.00000  -780.47414
  n-local  2287.14104  2289.76818  2309.76472    -0.00000     0.00001     8.74985
  augment  -522.16054  -519.39696  -527.49789     0.00000     0.00000    -2.58253
  Kinetic  1847.09288  1817.03197  1850.07280     0.00000    -0.00000     3.70088
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.63236    -3.10565    -2.76554     0.00000     0.00000    -0.27488
  in kB       0.43195    -2.12140    -1.88908     0.00000     0.00000    -0.18776
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.300E+02 0.227E-12 -.184E+03   0.393E+02 -.127E-14 0.188E+03   -.939E+01 -.104E-21 -.370E+01   -.154E-03 -.278E-15 0.409E-04
   -.632E+02 0.829E-12 0.976E+02   0.653E+02 0.292E-14 -.108E+03   -.211E+01 -.901E-22 0.106E+02   -.301E-03 -.153E-15 -.167E-03
   0.828E+02 0.345E-12 0.341E+03   -.808E+02 -.621E-14 -.352E+03   -.226E+01 -.136E-21 0.108E+02   0.395E-04 -.141E-14 -.187E-03
   0.292E+02 0.854E-12 0.184E+03   -.385E+02 0.220E-14 -.188E+03   0.944E+01 -.435E-22 0.366E+01   0.297E-03 -.120E-14 -.308E-04
   -.826E+02 0.212E-13 -.341E+03   0.802E+02 -.411E-14 0.351E+03   0.251E+01 -.307E-22 -.106E+02   0.949E-04 0.144E-14 -.943E-03
   0.628E+02 -.285E-13 -.973E+02   -.648E+02 -.621E-14 0.108E+03   0.214E+01 0.473E-22 -.108E+02   0.223E-03 0.121E-14 0.182E-03
   0.187E+03 0.555E-12 -.209E+03   -.192E+03 0.961E-14 0.198E+03   0.420E+01 0.106E-21 0.113E+02   -.619E-04 0.796E-16 0.757E-03
   -.133E+02 -.598E-13 -.360E+03   0.203E+02 0.119E-14 0.369E+03   -.709E+01 -.155E-22 -.972E+01   -.371E-03 -.152E-14 -.673E-03
   0.477E+02 0.702E-13 0.905E+01   -.398E+02 -.392E-14 -.709E+00   -.835E+01 -.331E-22 -.808E+01   -.266E-03 0.273E-14 0.213E-03
   -.188E+03 0.168E-12 0.208E+03   0.192E+03 -.158E-13 -.197E+03   -.428E+01 -.128E-22 -.112E+02   0.653E-04 -.257E-15 -.188E-03
   -.457E+02 0.168E-11 -.102E+02   0.375E+02 -.557E-14 0.207E+01   0.846E+01 0.103E-22 0.802E+01   0.110E-04 -.240E-15 0.398E-03
   0.121E+02 -.218E-12 0.361E+03   -.185E+02 -.745E-14 -.370E+03   0.699E+01 0.126E-21 0.969E+01   0.478E-03 0.138E-14 -.150E-03
   0.225E+03 0.540E-13 -.440E+03   -.227E+03 -.591E-14 0.445E+03   0.151E+01 -.868E-23 -.507E+01   -.560E-03 -.286E-14 0.138E-02
   0.142E+03 -.754E-14 -.296E+02   -.145E+03 0.728E-16 0.285E+02   0.368E+01 -.189E-22 0.983E+00   0.478E-03 -.184E-15 0.542E-05
   0.515E+02 0.846E-12 -.388E+03   -.565E+02 -.387E-14 0.388E+03   0.492E+01 0.508E-22 0.774E+00   0.333E-04 0.538E-15 -.756E-04
   0.172E+03 -.521E-12 0.209E+03   -.177E+03 -.867E-14 -.211E+03   0.497E+01 -.322E-22 0.220E+01   -.198E-03 -.242E-14 0.247E-03
   -.431E+02 0.150E-11 -.394E+03   0.421E+02 0.342E-14 0.397E+03   0.993E+00 -.361E-22 -.379E+01   -.289E-03 -.108E-14 -.136E-02
   0.775E+02 -.117E-11 -.891E+02   -.785E+02 -.167E-14 0.928E+02   0.109E+01 0.573E-23 -.398E+01   0.820E-04 0.463E-15 0.155E-03
   -.223E+03 -.640E-12 0.439E+03   0.224E+03 0.115E-13 -.444E+03   -.151E+01 -.142E-22 0.551E+01   -.225E-03 -.927E-15 0.251E-04
   -.141E+03 -.960E-12 0.300E+02   0.145E+03 0.144E-13 -.290E+02   -.366E+01 -.352E-22 -.982E+00   0.196E-03 -.340E-14 -.331E-03
   -.172E+03 -.330E-12 -.208E+03   0.177E+03 0.118E-13 0.210E+03   -.476E+01 -.379E-23 -.219E+01   0.125E-03 -.104E-15 0.695E-03
   -.483E+02 0.322E-13 0.388E+03   0.531E+02 0.123E-13 -.387E+03   -.529E+01 0.209E-21 -.948E+00   0.580E-03 0.177E-14 -.154E-03
   -.789E+02 -.268E-13 0.895E+02   0.799E+02 0.960E-16 -.933E+02   -.104E+01 0.802E-23 0.376E+01   -.584E-03 -.434E-14 0.259E-03
   0.429E+02 -.507E-13 0.393E+03   -.419E+02 0.435E-14 -.396E+03   -.107E+01 -.108E-22 0.388E+01   0.293E-03 -.812E-15 -.330E-03
   -.190E+03 -.625E-12 -.396E+03   0.193E+03 0.220E-14 0.399E+03   -.352E+01 0.131E-23 -.324E+01   0.138E-03 -.746E-14 -.651E-03
   0.412E+02 0.471E-13 -.302E+02   -.376E+02 0.355E-14 0.334E+02   -.365E+01 0.184E-22 -.326E+01   0.514E-03 -.337E-14 -.598E-04
   -.575E+02 0.189E-12 0.440E+03   0.569E+02 -.954E-14 -.444E+03   0.777E+00 -.662E-22 0.488E+01   0.513E-03 0.593E-14 -.847E-04
   -.412E+02 0.667E-14 0.315E+02   0.377E+02 -.563E-15 -.348E+02   0.347E+01 -.957E-23 0.321E+01   0.207E-03 0.553E-14 -.715E-04
   0.189E+03 0.398E-13 0.396E+03   -.192E+03 0.337E-14 -.399E+03   0.368E+01 0.592E-23 0.312E+01   -.133E-03 0.611E-14 -.347E-03
   0.552E+02 0.650E-12 -.439E+03   -.544E+02 -.805E-14 0.444E+03   -.806E+00 -.484E-22 -.476E+01   -.725E-04 0.781E-16 0.644E-03
 -----------------------------------------------------------------------------------------------
   -.710E-01 0.347E-11 -.743E-01   0.142E-13 -.586E-14 0.227E-12   0.696E-01 -.161E-21 0.791E-01   0.115E-02 -.477E-14 -.801E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.72102     -0.00000      5.99565        -0.087103     -0.000000     -0.068674
     14.00451      1.92970      5.72120        -0.040815     -0.000000      0.123947
     23.95766      1.92970      0.31466        -0.289203      0.000000      0.331352
      6.74924      1.92970      2.66556         0.137395      0.000000      0.037717
     16.28169     -0.00000      8.33261         0.150254      0.000000     -0.051000
      0.46960      0.00000      2.95473         0.124827      0.000000     -0.263479
      4.19108      1.92970      6.55740         0.026078     -0.000000      0.139046
     11.61072     -0.00000      8.37256        -0.073600      0.000000     -0.084405
     21.58880      0.00000      2.99462        -0.519607      0.000000      0.258780
     10.28747      0.00000      2.14245         0.007816     -0.000000     -0.761709
     18.66254      1.92970      5.65508         0.187623     -0.000000     -0.134865
      2.83872      1.92970      0.27477         0.622959      0.000000      0.324401
      3.56840     -0.00000      8.06512        -0.132147      0.000000     -0.049347
      5.74763     -0.00000      4.51192         0.043017      0.000000     -0.042020
     10.00677      1.92970      8.06629         0.001127      0.000000      0.113492
     19.93103      1.92970      2.66013         0.225202     -0.000000      0.030214
     14.17110      1.92970      8.17330        -0.000073     -0.000000     -0.083563
     24.11857      1.92970      2.79232         0.095015     -0.000000     -0.264336
     10.91180      1.92970      0.57055        -0.027226     -0.000000      0.575716
      8.73131      1.92970      4.15144        -0.081759     -0.000000      0.021551
     20.28242     -0.00000      6.00211         0.046051      0.000000      0.019027
      4.49623      0.00000      0.60926        -0.505117      0.000000     -0.253161
     16.10081     -0.00000      5.88339        -0.039631      0.000000     -0.003449
      0.30895      0.00000      0.47684        -0.034471      0.000000      0.272410
     18.13063      1.92970      8.16371        -0.005155     -0.000000      0.050595
      2.34131      1.92970      2.75597        -0.092355      0.000000     -0.048527
      7.93714      0.00000      1.20531         0.102968      0.000000      0.133218
     12.14165     -0.00000      5.90993        -0.005182      0.000000     -0.064890
     22.08595      0.00000      0.51342         0.153553      0.000000     -0.271407
      6.53727      1.92970      7.45144         0.009560      0.000000      0.013365
 -----------------------------------------------------------------------------------
    total drift:                               -0.000196      0.000000      0.003978


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.17805052 eV

  energy  without entropy=     -130.19869099  energy(sigma->0) =     -130.18493068
 
 d Force = 0.8040798E-01[ 0.257E-01, 0.135E+00]  d Energy = 0.8091515E-01-0.507E-03
 d Force =-0.2361767E+02[-0.238E+02,-0.235E+02]  d Ewald  =-0.2362007E+02 0.239E-02


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


    POTLOK:  cpu time      0.0354: real time      0.0354


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


 stress matrix after NEB project (eV)
      0.63236      0.00000     -0.27488
      0.00000     -3.10565      0.00000
     -0.27488      0.00000     -2.76554
  FORCES: max atom, RMS     0.231065    0.082086
  FORCE total and by dimension    0.449602    0.187623
  Stress total and by dimension    4.224250    3.105653
 Steepest descent step on ions:
 trial-energy change:   -0.080915  1 .order   -0.080408   -0.135134   -0.025682
  (g-gl).g = 0.135E+00      g.g   = 0.135E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.135E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.22690  (harmonic =   1.23464) maximal distance =0.04485410
 next E    =  -130.180970   (d E  =  -0.08383)


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


    WAVPRE:  cpu time      0.0180: real time      0.0200
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1445: real time      0.1446
     LOOP+:  cpu time     26.7933: real time     26.9942


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


    POTLOK:  cpu time      0.0340: real time      0.0341
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.7103: real time      1.7241
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0953: real time      0.0960
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8429: real time      1.8575

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1882346E-02  (-0.1992795E-01)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6607062 magnetization 

 Broyden mixing:
  rms(total) = 0.32485E-01    rms(broyden)= 0.32484E-01
  rms(prec ) = 0.32969E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15181.06732459
  -Hartree energ DENC   =    -21231.12598141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.15994584
  PAW double counting   =     12741.39023067   -12038.97415199
  entropy T*S    EENTRO =         0.02053636
  eigenvalues    EBANDS =     -1257.75263195
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.17992723 eV

  energy without entropy =     -130.20046359  energy(sigma->0) =     -130.18677268


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




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


    POTLOK:  cpu time      0.0342: real time      0.0462
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9595: real time      1.9736
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0954: real time      0.0960
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0925: real time      2.1193

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1197726E-02  (-0.1770803E-02)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6577701 magnetization 

 Broyden mixing:
  rms(total) = 0.10997E-01    rms(broyden)= 0.10995E-01
  rms(prec ) = 0.11408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9013
  0.9013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15181.06732459
  -Hartree energ DENC   =    -21231.16642424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.16377271
  PAW double counting   =     12755.87134983   -12053.46246498
  entropy T*S    EENTRO =         0.02073162
  eigenvalues    EBANDS =     -1257.70256141
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18112496 eV

  energy without entropy =     -130.20185657  energy(sigma->0) =     -130.18803550


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




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


    POTLOK:  cpu time      0.0361: real time      0.0470
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      2.0235: real time      2.0252
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0959: real time      0.0959
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1590: real time      2.1715

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.6507742E-04  (-0.1043901E-03)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6568672 magnetization 

 Broyden mixing:
  rms(total) = 0.70687E-02    rms(broyden)= 0.70686E-02
  rms(prec ) = 0.72846E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9745
  0.9745  0.9745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15181.06732459
  -Hartree energ DENC   =    -21231.27415181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.16298562
  PAW double counting   =     12759.89128927   -12057.48813489
  entropy T*S    EENTRO =         0.02079645
  eigenvalues    EBANDS =     -1257.58989021
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18105988 eV

  energy without entropy =     -130.20185633  energy(sigma->0) =     -130.18799203


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0369: real time      0.0451
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9211: real time      1.9494
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0976: real time      0.0976
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0590: real time      2.0956

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.4044759E-04  (-0.1486494E-04)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6564983 magnetization 

 Broyden mixing:
  rms(total) = 0.44177E-02    rms(broyden)= 0.44177E-02
  rms(prec ) = 0.45512E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1914
  1.5966  0.9888  0.9888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15181.06732459
  -Hartree energ DENC   =    -21231.32418215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.16175765
  PAW double counting   =     12764.04108906   -12061.64124183
  entropy T*S    EENTRO =         0.02084037
  eigenvalues    EBANDS =     -1257.53778416
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18101943 eV

  energy without entropy =     -130.20185980  energy(sigma->0) =     -130.18796622


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0358: real time      0.0456
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9514: real time      1.9987
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0967: real time      0.0967
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0873: real time      2.1445

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1562349E-04  (-0.5311223E-05)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6562809 magnetization 

 Broyden mixing:
  rms(total) = 0.21617E-02    rms(broyden)= 0.21617E-02
  rms(prec ) = 0.22138E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3980
  2.8549  0.9009  0.9009  0.9352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15181.06732459
  -Hartree energ DENC   =    -21231.38124915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.16077730
  PAW double counting   =     12769.68056506   -12067.28435950
  entropy T*S    EENTRO =         0.02090952
  eigenvalues    EBANDS =     -1257.47810938
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18100381 eV

  energy without entropy =     -130.20191333  energy(sigma->0) =     -130.18797365


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0355: real time      0.0457
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.8607: real time      1.8687
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8987: real time      1.9169

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3561814E-05  (-0.4198303E-05)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6562809 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15181.06732459
  -Hartree energ DENC   =    -21231.41401843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.16006866
  PAW double counting   =     12773.33489956   -12070.94077806
  entropy T*S    EENTRO =         0.02093620
  eigenvalues    EBANDS =     -1257.44399491
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18100737 eV

  energy without entropy =     -130.20194357  energy(sigma->0) =     -130.18798610


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5671       2 -95.4914       3 -95.6556       4 -94.5536       5 -95.4473
       6 -95.6599       7 -94.3799       8 -95.3186       9 -95.3896      10 -94.3774
      11 -95.3402      12 -95.4416      13 -92.1478      14 -92.5337      15 -93.1291
      16 -93.2203      17 -93.4540      18 -93.6523      19 -92.0375      20 -92.5575
      21 -93.2075      22 -93.1596      23 -93.4962      24 -93.6759      25 -93.4580
      26 -93.6891      27 -92.6183      28 -93.5750      29 -93.5878      30 -92.6522
 
 
 
 E-fermi :  -1.5133     XC(G=0):  -3.5677     alpha+bet : -3.4022

 Fermi energy:        -1.5132883408

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5511      2.00000
      2     -16.4626      2.00000
      3     -15.9188      2.00000
      4     -15.8442      2.00000
      5     -15.5221      2.00000
      6     -15.3540      2.00000
      7     -15.2093      2.00000
      8     -14.9096      2.00000
      9     -14.8303      2.00000
     10     -14.6591      2.00000
     11     -14.5540      2.00000
     12     -14.4823      2.00000
     13     -14.3912      2.00000
     14     -14.3683      2.00000
     15     -14.2477      2.00000
     16     -13.7034      2.00000
     17     -13.4422      2.00000
     18     -13.4206      2.00000
     19     -11.3217      2.00000
     20     -11.1775      2.00000
     21     -10.8991      2.00000
     22     -10.6609      2.00000
     23     -10.3078      2.00000
     24     -10.0266      2.00000
     25      -9.8539      2.00000
     26      -9.6984      2.00000
     27      -9.1040      2.00000
     28      -8.9223      2.00000
     29      -8.8881      2.00000
     30      -7.9956      2.00000
     31      -6.9434      2.00000
     32      -6.8022      2.00000
     33      -6.4693      2.00000
     34      -6.2546      2.00000
     35      -6.1933      2.00000
     36      -6.0754      2.00000
     37      -5.9423      2.00000
     38      -5.7215      2.00000
     39      -5.6524      2.00000
     40      -5.4619      2.00000
     41      -5.4335      2.00000
     42      -5.2968      2.00000
     43      -5.1582      2.00000
     44      -5.1581      2.00000
     45      -5.0785      2.00000
     46      -4.8754      2.00000
     47      -4.8752      2.00000
     48      -4.7378      2.00000
     49      -4.6918      2.00000
     50      -4.6564      2.00000
     51      -4.5495      2.00000
     52      -4.4306      2.00000
     53      -4.4132      2.00000
     54      -4.3542      2.00000
     55      -4.3124      2.00000
     56      -4.2178      2.00000
     57      -4.2113      2.00000
     58      -3.9770      2.00000
     59      -3.9207      2.00000
     60      -3.8387      2.00000
     61      -3.7220      2.00000
     62      -3.7116      2.00000
     63      -3.6718      2.00000
     64      -3.6255      2.00000
     65      -3.6049      2.00000
     66      -3.5934      2.00000
     67      -3.4721      2.00000
     68      -3.3893      2.00000
     69      -3.3423      2.00000
     70      -3.2085      2.00000
     71      -3.1601      2.00000
     72      -3.0463      2.00000
     73      -2.9143      2.00000
     74      -2.8566      2.00000
     75      -2.7944      2.00000
     76      -2.6660      2.00000
     77      -2.6633      2.00000
     78      -2.6115      2.00000
     79      -2.5519      2.00000
     80      -2.5512      2.00000
     81      -2.2907      2.00000
     82      -2.0321      2.00150
     83      -1.6991      2.03223
     84      -1.6106      1.72499
     85      -1.2106     -0.05412
     86      -1.0983     -0.01245
     87      -0.9338     -0.00033
     88      -0.9090     -0.00017
     89      -0.6008     -0.00000
     90      -0.5087     -0.00000
     91      -0.4296     -0.00000
     92      -0.1984     -0.00000
     93      -0.1338     -0.00000
     94       0.0241     -0.00000
     95       0.1160     -0.00000
     96       0.1969     -0.00000
     97       0.2512     -0.00000
     98       0.3517     -0.00000
     99       0.4563     -0.00000
    100       0.5055     -0.00000
    101       0.5263     -0.00000
    102       0.7241     -0.00000
    103       0.8415     -0.00000
    104       0.9183     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4645      2.00000
      2     -16.3754      2.00000
      3     -15.8368      2.00000
      4     -15.7635      2.00000
      5     -15.4355      2.00000
      6     -15.2764      2.00000
      7     -15.1396      2.00000
      8     -14.8312      2.00000
      9     -14.7623      2.00000
     10     -14.5933      2.00000
     11     -14.5339      2.00000
     12     -14.4428      2.00000
     13     -14.3597      2.00000
     14     -14.3458      2.00000
     15     -14.1762      2.00000
     16     -13.6369      2.00000
     17     -13.4271      2.00000
     18     -13.3744      2.00000
     19     -11.3751      2.00000
     20     -11.2296      2.00000
     21     -10.9054      2.00000
     22     -10.6747      2.00000
     23     -10.3514      2.00000
     24     -10.0756      2.00000
     25      -9.8908      2.00000
     26      -9.7338      2.00000
     27      -9.2408      2.00000
     28      -9.0610      2.00000
     29      -8.9510      2.00000
     30      -8.1443      2.00000
     31      -6.8790      2.00000
     32      -6.7425      2.00000
     33      -6.4662      2.00000
     34      -6.4382      2.00000
     35      -6.3840      2.00000
     36      -6.1887      2.00000
     37      -6.0722      2.00000
     38      -5.9753      2.00000
     39      -5.9262      2.00000
     40      -5.6402      2.00000
     41      -5.6152      2.00000
     42      -5.4891      2.00000
     43      -5.4608      2.00000
     44      -5.4048      2.00000
     45      -5.3226      2.00000
     46      -5.0988      2.00000
     47      -5.0930      2.00000
     48      -4.9347      2.00000
     49      -4.9308      2.00000
     50      -4.8271      2.00000
     51      -4.6085      2.00000
     52      -4.5809      2.00000
     53      -4.5303      2.00000
     54      -4.4930      2.00000
     55      -4.4351      2.00000
     56      -4.3803      2.00000
     57      -4.3281      2.00000
     58      -4.1608      2.00000
     59      -4.1010      2.00000
     60      -4.0106      2.00000
     61      -3.9749      2.00000
     62      -3.8861      2.00000
     63      -3.7985      2.00000
     64      -3.7150      2.00000
     65      -3.5932      2.00000
     66      -3.5376      2.00000
     67      -3.4338      2.00000
     68      -3.3523      2.00000
     69      -3.1889      2.00000
     70      -3.1153      2.00000
     71      -3.0986      2.00000
     72      -3.0227      2.00000
     73      -2.9350      2.00000
     74      -2.8799      2.00000
     75      -2.8205      2.00000
     76      -2.7954      2.00000
     77      -2.7482      2.00000
     78      -2.6641      2.00000
     79      -2.5941      2.00000
     80      -2.4784      2.00000
     81      -2.0123      2.00237
     82      -1.9487      2.00866
     83      -1.7104      2.04707
     84      -1.6940      2.02398
     85      -1.0993     -0.01268
     86      -0.8262     -0.00001
     87      -0.5316     -0.00000
     88      -0.4358     -0.00000
     89      -0.3835     -0.00000
     90      -0.2795     -0.00000
     91      -0.2042     -0.00000
     92      -0.1059     -0.00000
     93       0.0072     -0.00000
     94       0.1021     -0.00000
     95       0.1601     -0.00000
     96       0.2813     -0.00000
     97       0.3134     -0.00000
     98       0.4496     -0.00000
     99       0.6067     -0.00000
    100       0.6395     -0.00000
    101       0.7431     -0.00000
    102       0.7886     -0.00000
    103       0.8307     -0.00000
    104       0.9542     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2124      2.00000
      2     -16.1213      2.00000
      3     -15.6038      2.00000
      4     -15.5330      2.00000
      5     -15.1848      2.00000
      6     -15.0615      2.00000
      7     -14.9528      2.00000
      8     -14.6117      2.00000
      9     -14.5856      2.00000
     10     -14.5193      2.00000
     11     -14.4085      2.00000
     12     -14.3467      2.00000
     13     -14.3366      2.00000
     14     -14.2435      2.00000
     15     -13.9849      2.00000
     16     -13.4709      2.00000
     17     -13.4118      2.00000
     18     -13.2426      2.00000
     19     -11.5169      2.00000
     20     -11.3690      2.00000
     21     -10.9593      2.00000
     22     -10.7573      2.00000
     23     -10.4744      2.00000
     24     -10.2556      2.00000
     25     -10.0770      2.00000
     26      -9.8387      2.00000
     27      -9.6657      2.00000
     28      -9.5100      2.00000
     29      -9.1550      2.00000
     30      -8.5951      2.00000
     31      -7.0669      2.00000
     32      -7.0076      2.00000
     33      -6.8510      2.00000
     34      -6.7400      2.00000
     35      -6.6402      2.00000
     36      -6.5163      2.00000
     37      -6.2640      2.00000
     38      -6.1524      2.00000
     39      -6.0903      2.00000
     40      -5.9905      2.00000
     41      -5.9424      2.00000
     42      -5.8073      2.00000
     43      -5.7611      2.00000
     44      -5.7525      2.00000
     45      -5.6469      2.00000
     46      -5.5073      2.00000
     47      -5.4205      2.00000
     48      -5.3287      2.00000
     49      -5.2636      2.00000
     50      -5.1811      2.00000
     51      -5.0508      2.00000
     52      -4.9397      2.00000
     53      -4.7725      2.00000
     54      -4.7045      2.00000
     55      -4.6523      2.00000
     56      -4.5483      2.00000
     57      -4.4749      2.00000
     58      -4.4417      2.00000
     59      -4.3376      2.00000
     60      -4.2437      2.00000
     61      -4.0951      2.00000
     62      -4.0190      2.00000
     63      -3.9790      2.00000
     64      -3.8450      2.00000
     65      -3.6275      2.00000
     66      -3.5771      2.00000
     67      -3.4239      2.00000
     68      -3.3708      2.00000
     69      -3.3453      2.00000
     70      -3.2657      2.00000
     71      -3.2413      2.00000
     72      -3.1194      2.00000
     73      -3.0417      2.00000
     74      -3.0110      2.00000
     75      -2.9692      2.00000
     76      -2.9432      2.00000
     77      -2.8643      2.00000
     78      -2.8349      2.00000
     79      -2.6882      2.00000
     80      -2.3299      2.00000
     81      -2.2450      2.00000
     82      -2.1430      2.00008
     83      -1.8719      2.02942
     84      -1.8563      2.03581
     85      -0.8570     -0.00004
     86      -0.5895     -0.00000
     87      -0.3769     -0.00000
     88      -0.2988     -0.00000
     89      -0.1082     -0.00000
     90      -0.0674     -0.00000
     91       0.0892     -0.00000
     92       0.1552     -0.00000
     93       0.4164     -0.00000
     94       0.4735     -0.00000
     95       0.5576     -0.00000
     96       0.6066     -0.00000
     97       0.6732     -0.00000
     98       0.7159     -0.00000
     99       0.8664     -0.00000
    100       0.9177     -0.00000
    101       0.9619     -0.00000
    102       1.0159     -0.00000
    103       1.0670     -0.00000
    104       1.2013     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8217      2.00000
      2     -15.7267      2.00000
      3     -15.2667      2.00000
      4     -15.1937      2.00000
      5     -14.8309      2.00000
      6     -14.7644      2.00000
      7     -14.7238      2.00000
      8     -14.6131      2.00000
      9     -14.4834      2.00000
     10     -14.3440      2.00000
     11     -14.3048      2.00000
     12     -14.2106      2.00000
     13     -14.1470      2.00000
     14     -14.1269      2.00000
     15     -13.7659      2.00000
     16     -13.5242      2.00000
     17     -13.2615      2.00000
     18     -13.0463      2.00000
     19     -11.6228      2.00000
     20     -11.4798      2.00000
     21     -11.0924      2.00000
     22     -10.9501      2.00000
     23     -10.6133      2.00000
     24     -10.5556      2.00000
     25     -10.4756      2.00000
     26     -10.3086      2.00000
     27     -10.1765      2.00000
     28     -10.0176      2.00000
     29      -9.5367      2.00000
     30      -9.2539      2.00000
     31      -7.4632      2.00000
     32      -7.3765      2.00000
     33      -7.3525      2.00000
     34      -7.2406      2.00000
     35      -6.4582      2.00000
     36      -6.4050      2.00000
     37      -6.3672      2.00000
     38      -6.3378      2.00000
     39      -6.3240      2.00000
     40      -6.3140      2.00000
     41      -6.2216      2.00000
     42      -6.1697      2.00000
     43      -5.9290      2.00000
     44      -5.8619      2.00000
     45      -5.7516      2.00000
     46      -5.6978      2.00000
     47      -5.5627      2.00000
     48      -5.4531      2.00000
     49      -5.3196      2.00000
     50      -5.2830      2.00000
     51      -5.1821      2.00000
     52      -5.0552      2.00000
     53      -4.9232      2.00000
     54      -4.8794      2.00000
     55      -4.7989      2.00000
     56      -4.7740      2.00000
     57      -4.6911      2.00000
     58      -4.6431      2.00000
     59      -4.5572      2.00000
     60      -4.4898      2.00000
     61      -4.3501      2.00000
     62      -4.2760      2.00000
     63      -3.9527      2.00000
     64      -3.9044      2.00000
     65      -3.8590      2.00000
     66      -3.7793      2.00000
     67      -3.7502      2.00000
     68      -3.6634      2.00000
     69      -3.5943      2.00000
     70      -3.5432      2.00000
     71      -3.4536      2.00000
     72      -3.3067      2.00000
     73      -3.2752      2.00000
     74      -3.2421      2.00000
     75      -3.1376      2.00000
     76      -3.0346      2.00000
     77      -2.9859      2.00000
     78      -2.9382      2.00000
     79      -2.8053      2.00000
     80      -2.6637      2.00000
     81      -2.4778      2.00000
     82      -2.2118      2.00001
     83      -2.1423      2.00008
     84      -1.9358      2.01093
     85      -0.5577     -0.00000
     86      -0.3681     -0.00000
     87      -0.2916     -0.00000
     88      -0.2776     -0.00000
     89      -0.0432     -0.00000
     90      -0.0123     -0.00000
     91       0.0645     -0.00000
     92       0.2327     -0.00000
     93       0.5273     -0.00000
     94       0.5970     -0.00000
     95       0.7089     -0.00000
     96       0.7805     -0.00000
     97       0.8557     -0.00000
     98       0.8783     -0.00000
     99       0.9319     -0.00000
    100       0.9877     -0.00000
    101       1.1143     -0.00000
    102       1.1255     -0.00000
    103       1.2306     -0.00000
    104       1.3771     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3502      2.00000
      2     -15.2490      2.00000
      3     -14.9280      2.00000
      4     -14.9026      2.00000
      5     -14.8458      2.00000
      6     -14.7855      2.00000
      7     -14.7241      2.00000
      8     -14.5960      2.00000
      9     -14.3159      2.00000
     10     -14.2031      2.00000
     11     -14.1198      2.00000
     12     -14.0885      2.00000
     13     -14.0292      2.00000
     14     -13.8961      2.00000
     15     -13.8157      2.00000
     16     -13.6966      2.00000
     17     -13.1206      2.00000
     18     -12.8793      2.00000
     19     -11.4705      2.00000
     20     -11.3629      2.00000
     21     -11.1716      2.00000
     22     -11.1128      2.00000
     23     -10.9874      2.00000
     24     -10.9569      2.00000
     25     -10.8936      2.00000
     26     -10.8204      2.00000
     27     -10.4294      2.00000
     28     -10.1593      2.00000
     29      -9.9316      2.00000
     30      -9.8978      2.00000
     31      -7.6397      2.00000
     32      -7.6200      2.00000
     33      -7.5039      2.00000
     34      -7.4801      2.00000
     35      -6.5865      2.00000
     36      -6.5634      2.00000
     37      -6.4326      2.00000
     38      -6.3684      2.00000
     39      -6.3305      2.00000
     40      -6.2469      2.00000
     41      -6.1793      2.00000
     42      -6.0712      2.00000
     43      -5.9842      2.00000
     44      -5.9080      2.00000
     45      -5.7944      2.00000
     46      -5.7531      2.00000
     47      -5.4979      2.00000
     48      -5.4792      2.00000
     49      -5.3562      2.00000
     50      -5.2672      2.00000
     51      -5.1836      2.00000
     52      -5.1576      2.00000
     53      -5.1164      2.00000
     54      -5.0723      2.00000
     55      -4.9768      2.00000
     56      -4.8986      2.00000
     57      -4.8527      2.00000
     58      -4.7595      2.00000
     59      -4.6657      2.00000
     60      -4.6002      2.00000
     61      -4.5027      2.00000
     62      -4.3351      2.00000
     63      -4.2248      2.00000
     64      -4.1457      2.00000
     65      -3.9394      2.00000
     66      -3.9281      2.00000
     67      -3.8342      2.00000
     68      -3.7876      2.00000
     69      -3.7127      2.00000
     70      -3.6658      2.00000
     71      -3.6121      2.00000
     72      -3.6029      2.00000
     73      -3.5412      2.00000
     74      -3.5071      2.00000
     75      -3.1602      2.00000
     76      -3.0548      2.00000
     77      -2.9719      2.00000
     78      -2.9449      2.00000
     79      -2.8630      2.00000
     80      -2.8206      2.00000
     81      -2.6760      2.00000
     82      -2.5275      2.00000
     83      -2.0726      2.00056
     84      -1.9534      2.00794
     85      -0.3871     -0.00000
     86      -0.2608     -0.00000
     87      -0.1797     -0.00000
     88      -0.0574     -0.00000
     89      -0.0087     -0.00000
     90       0.1698     -0.00000
     91       0.2196     -0.00000
     92       0.3032     -0.00000
     93       0.4839     -0.00000
     94       0.5696     -0.00000
     95       0.5863     -0.00000
     96       0.7084     -0.00000
     97       0.7641     -0.00000
     98       0.8180     -0.00000
     99       0.8893     -0.00000
    100       0.9331     -0.00000
    101       1.0055     -0.00000
    102       1.0871     -0.00000
    103       1.2147     -0.00000
    104       1.2202     -0.00000


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


 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
 42.399 -71.805  -0.000  -0.021  -0.057  -0.000  -0.034  -0.092
-71.805 124.102   0.000   0.035   0.095   0.000   0.057   0.153
 -0.000   0.000   9.655   0.000   0.000  15.386   0.000   0.000
 -0.021   0.035   0.000   9.654  -0.001   0.000  15.384  -0.002
 -0.057   0.095   0.000  -0.001   9.650   0.000  -0.002  15.379
 -0.000   0.000  15.386   0.000   0.000  24.527   0.000   0.000
 -0.034   0.057   0.000  15.384  -0.002   0.000  24.525  -0.003
 -0.092   0.153   0.000  -0.002  15.379   0.000  -0.003  24.516
  0.000  -0.000  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.003  -0.000  -0.000
  0.001  -0.002   0.000  -0.001   0.003   0.000  -0.002   0.005
 -0.002   0.004  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.004   0.007  -0.000   0.000  -0.005  -0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.010  -0.022   0.000   0.108   0.259   0.000  -0.027  -0.063   0.000   0.000  -0.000   0.024   0.012
 -0.022   0.013   0.000  -0.040  -0.100   0.000   0.011   0.027   0.000   0.000   0.000  -0.005  -0.003
  0.000   0.000   2.493   0.000   0.000  -0.741   0.000   0.000  -0.077   0.021   0.000   0.000   0.000
  0.108  -0.040   0.000   2.645   0.303   0.000  -0.800  -0.102   0.000   0.000  -0.036  -0.131  -0.067
  0.259  -0.100   0.000   0.303   2.878   0.000  -0.102  -0.838   0.000   0.000   0.023  -0.098  -0.093
  0.000   0.000  -0.741   0.000   0.000   0.242   0.000   0.000   0.023  -0.006   0.000   0.000   0.000
 -0.027   0.011   0.000  -0.800  -0.102   0.000   0.265   0.039   0.000   0.000   0.011   0.041   0.020
 -0.063   0.027   0.000  -0.102  -0.838   0.000   0.039   0.274   0.000   0.000  -0.007   0.033   0.031
  0.000   0.000  -0.077   0.000   0.000   0.023   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.021   0.000   0.000  -0.006   0.000   0.000  -0.016   0.035   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.036   0.023   0.000   0.011  -0.007   0.000   0.000   0.011   0.001   0.000
  0.024  -0.005   0.000  -0.131  -0.098   0.000   0.041   0.033   0.000   0.000   0.001   0.033   0.016
  0.012  -0.003   0.000  -0.067  -0.093   0.000   0.020   0.031   0.000   0.000   0.000   0.016   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0957: real time      0.0980
    FORLOC:  cpu time      0.0039: real time      0.0039
    FORNL :  cpu time      0.4757: real time      0.4759
    STRESS:  cpu time      0.9141: real time      0.9147
    FORCOR:  cpu time      0.0349: real time      0.0349
    FORHAR:  cpu time      0.0110: real time      0.0110
    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    22.18944    22.18944    22.18944
  Ewald   15202.20584 19621.82591-19642.98159    -0.00000    -0.00000   327.60891
  Hartree 16845.46194 20725.82710-16339.92838     0.00000    -0.00000   442.90954
  E(xc)    -614.65916  -613.66787  -618.84944     0.00000     0.00000    -1.63320
  Local  -35067.15461-43346.81509 32943.81215    -0.00000     0.00000  -779.11812
  n-local  2287.48491  2290.28472  2310.15559    -0.00000     0.00000     8.84891
  augment  -522.12672  -519.31331  -527.48474    -0.00000     0.00000    -2.60026
  Kinetic  1847.74149  1817.01279  1850.74991    -0.00001     0.00000     3.77520
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.14314    -2.65630    -2.33705     0.00000     0.00000    -0.20901
  in kB       0.78085    -1.81446    -1.59638     0.00000     0.00000    -0.14277
  external pressure =       -0.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.302E+02 0.260E-12 -.185E+03   0.395E+02 0.387E-14 0.188E+03   -.937E+01 -.304E-22 -.372E+01   -.243E-02 -.154E-15 -.146E-02
   -.632E+02 0.130E-11 0.977E+02   0.653E+02 -.633E-14 -.108E+03   -.212E+01 -.523E-22 0.106E+02   -.770E-03 0.106E-13 0.458E-02
   0.828E+02 0.557E-12 0.341E+03   -.808E+02 -.585E-14 -.352E+03   -.225E+01 0.286E-24 0.108E+02   0.208E-03 -.282E-15 -.118E-02
   0.293E+02 0.102E-11 0.184E+03   -.386E+02 0.576E-14 -.188E+03   0.944E+01 -.356E-23 0.367E+01   0.125E-02 -.356E-14 -.571E-04
   -.825E+02 0.129E-12 -.341E+03   0.801E+02 0.337E-14 0.351E+03   0.256E+01 0.111E-21 -.106E+02   0.752E-03 -.481E-14 -.527E-02
   0.628E+02 0.474E-13 -.973E+02   -.648E+02 -.949E-14 0.108E+03   0.215E+01 -.639E-22 -.108E+02   -.767E-04 0.386E-16 0.836E-03
   0.187E+03 0.582E-13 -.209E+03   -.192E+03 0.788E-15 0.198E+03   0.418E+01 0.272E-21 0.113E+02   0.645E-04 0.238E-14 0.169E-02
   -.135E+02 0.801E-13 -.360E+03   0.207E+02 -.534E-14 0.369E+03   -.710E+01 -.430E-23 -.972E+01   -.839E-03 -.170E-13 -.290E-02
   0.476E+02 -.249E-13 0.909E+01   -.398E+02 -.167E-14 -.740E+00   -.833E+01 0.153E-22 -.809E+01   0.210E-03 -.787E-15 -.123E-02
   -.188E+03 0.150E-13 0.208E+03   0.192E+03 -.154E-13 -.197E+03   -.427E+01 -.449E-22 -.112E+02   -.923E-03 0.797E-14 -.323E-03
   -.452E+02 0.102E-11 -.105E+02   0.369E+02 -.117E-16 0.240E+01   0.847E+01 0.289E-22 0.801E+01   -.112E-03 -.595E-14 0.425E-03
   0.121E+02 -.155E-12 0.361E+03   -.185E+02 -.613E-14 -.370E+03   0.700E+01 0.183E-21 0.969E+01   0.467E-03 -.887E-15 -.179E-02
   0.225E+03 0.538E-13 -.440E+03   -.227E+03 -.302E-14 0.445E+03   0.151E+01 -.897E-22 -.498E+01   -.750E-05 -.511E-14 -.987E-02
   0.142E+03 0.362E-14 -.294E+02   -.146E+03 0.439E-14 0.284E+02   0.368E+01 0.110E-21 0.971E+00   0.566E-02 0.112E-13 0.117E-02
   0.522E+02 -.998E-12 -.388E+03   -.572E+02 0.913E-15 0.388E+03   0.485E+01 -.964E-23 0.739E+00   0.111E-01 0.347E-13 0.546E-02
   0.172E+03 -.873E-12 0.209E+03   -.177E+03 0.242E-14 -.211E+03   0.496E+01 -.149E-21 0.221E+01   -.178E-02 0.113E-13 -.198E-02
   -.431E+02 -.201E-11 -.394E+03   0.421E+02 0.879E-14 0.398E+03   0.983E+00 -.212E-22 -.377E+01   0.453E-03 0.596E-13 -.172E-01
   0.775E+02 -.117E-11 -.890E+02   -.785E+02 0.122E-15 0.928E+02   0.108E+01 0.489E-22 -.398E+01   0.653E-03 0.585E-15 0.710E-03
   -.223E+03 -.554E-12 0.439E+03   0.224E+03 0.114E-13 -.444E+03   -.151E+01 -.506E-23 0.551E+01   -.104E-02 -.139E-13 0.212E-03
   -.141E+03 0.753E-12 0.299E+02   0.145E+03 0.323E-14 -.289E+02   -.366E+01 -.341E-22 -.969E+00   -.465E-02 -.247E-13 -.200E-02
   -.172E+03 -.699E-13 -.208E+03   0.177E+03 0.105E-14 0.210E+03   -.472E+01 0.449E-22 -.220E+01   -.560E-02 0.964E-14 0.114E-02
   -.483E+02 -.102E-13 0.388E+03   0.530E+02 0.125E-13 -.387E+03   -.530E+01 0.423E-23 -.954E+00   0.129E-02 0.377E-14 -.864E-03
   -.792E+02 0.321E-13 0.896E+02   0.802E+02 0.178E-14 -.934E+02   -.102E+01 -.411E-23 0.372E+01   -.504E-02 -.755E-14 0.124E-01
   0.429E+02 0.748E-14 0.393E+03   -.419E+02 0.391E-14 -.396E+03   -.107E+01 0.171E-22 0.388E+01   0.882E-03 -.431E-15 -.167E-02
   -.190E+03 0.134E-11 -.396E+03   0.193E+03 -.735E-14 0.399E+03   -.348E+01 0.774E-22 -.326E+01   -.651E-02 -.281E-13 0.731E-02
   0.411E+02 0.117E-13 -.302E+02   -.376E+02 0.550E-14 0.334E+02   -.366E+01 -.247E-22 -.326E+01   0.443E-03 -.531E-14 -.281E-03
   -.576E+02 -.159E-12 0.440E+03   0.569E+02 -.112E-13 -.444E+03   0.778E+00 -.211E-22 0.488E+01   -.611E-03 0.146E-13 0.611E-03
   -.411E+02 0.612E-13 0.318E+02   0.377E+02 0.395E-14 -.351E+02   0.344E+01 0.219E-23 0.321E+01   0.362E-02 -.134E-13 0.227E-02
   0.189E+03 -.231E-13 0.396E+03   -.192E+03 0.149E-14 -.399E+03   0.367E+01 -.278E-22 0.313E+01   -.795E-03 0.598E-16 -.142E-02
   0.547E+02 -.546E-12 -.439E+03   -.539E+02 -.921E-14 0.444E+03   -.813E+00 0.183E-23 -.473E+01   -.395E-02 0.964E-14 -.234E-02
 -----------------------------------------------------------------------------------------------
   -.808E-01 0.158E-12 -.855E-01   0.142E-13 -.586E-14 0.568E-13   0.883E-01 0.332E-21 0.999E-01   -.814E-02 0.444E-13 -.130E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.71901     -0.00000      5.99518        -0.064762     -0.000000     -0.073392
     14.00337      1.92970      5.72407        -0.028685      0.000000      0.090250
     23.95766      1.92970      0.31466        -0.285219      0.000000      0.332250
      6.74924      1.92970      2.66556         0.128061      0.000000      0.035612
     16.28504     -0.00000      8.32897         0.114973      0.000000      0.015599
      0.46960      0.00000      2.95473         0.131042      0.000000     -0.263981
      4.19101      1.92970      6.56569         0.035147     -0.000000     -0.006720
     11.60398     -0.00000      8.36894         0.054034     -0.000000     -0.027703
     21.58880      0.00000      2.99462        -0.511975      0.000000      0.253151
     10.28747      0.00000      2.14245         0.008246      0.000000     -0.762880
     18.66856      1.92970      5.65200         0.104282      0.000000     -0.106215
      2.83872      1.92970      0.27477         0.626303      0.000000      0.322847
      3.56870     -0.00000      8.05886        -0.172326     -0.000000      0.075260
      5.74913     -0.00000      4.51206         0.021371      0.000000     -0.054607
     10.01224      1.92970      8.06907        -0.119803     -0.000000      0.080490
     19.93103      1.92970      2.66013         0.222843      0.000000      0.031862
     14.17131      1.92970      8.17032        -0.003721     -0.000000     -0.038155
     24.11857      1.92970      2.79232         0.090475      0.000000     -0.265413
     10.91180      1.92970      0.57055        -0.026843     -0.000000      0.576191
      8.72982      1.92970      4.15131        -0.069922     -0.000000      0.029641
     20.27990     -0.00000      6.00187         0.111408      0.000000      0.029872
      4.49623      0.00000      0.60926        -0.506828      0.000000     -0.253146
     16.09958     -0.00000      5.88627        -0.022758     -0.000000     -0.066904
      0.30895      0.00000      0.47684        -0.038285      0.000000      0.272654
     18.12882      1.92970      8.16685         0.032166      0.000000     -0.000577
      2.34131      1.92970      2.75597        -0.094477      0.000000     -0.047089
      7.93714      0.00000      1.20531         0.103877      0.000000      0.133531
     12.14258     -0.00000      5.91052        -0.025175     -0.000000     -0.092424
     22.08595      0.00000      0.51342         0.150164      0.000000     -0.267628
      6.53620      1.92970      7.44996         0.036384     -0.000000      0.047624
 -----------------------------------------------------------------------------------
    total drift:                               -0.000681      0.000000      0.001379


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.18100737 eV

  energy  without entropy=     -130.20194357  energy(sigma->0) =     -130.18798610
 
 d Force = 0.2913659E-02[ 0.736E-07, 0.583E-02]  d Energy = 0.2956852E-02-0.432E-04
 d Force =-0.5400031E+01[-0.541E+01,-0.539E+01]  d Ewald  =-0.5400062E+01 0.311E-04


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


    POTLOK:  cpu time      0.0360: real time      0.0362


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


 stress matrix after NEB project (eV)
      1.14314      0.00000     -0.20901
      0.00000     -2.65630      0.00000
     -0.20901      0.00000     -2.33705
  FORCES: max atom, RMS     0.188044    0.072596
  FORCE total and by dimension    0.397622    0.172326
  Stress total and by dimension    3.729865    2.656304


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


    WAVPRE:  cpu time      0.0091: real time      0.0202
    FEWALD:  cpu time      0.0005: real time      0.0008
    ORTHCH:  cpu time      0.1438: real time      0.1439
     LOOP+:  cpu time     13.8695: real time     14.0616


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


    POTLOK:  cpu time      0.0331: real time      0.0333
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6539: real time      1.6678
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0941: real time      0.0964
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7841: real time      1.8007

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.5064822E-02  (-0.2813874E-01)
 number of electron     167.9999926 magnetization 
 augmentation part      -24.6556000 magnetization 

 Broyden mixing:
  rms(total) = 0.32212E-01    rms(broyden)= 0.32211E-01
  rms(prec ) = 0.32670E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15176.89236363
  -Hartree energ DENC   =    -21227.27211156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.16180102
  PAW double counting   =     12773.86355103   -12071.46927939
  entropy T*S    EENTRO =         0.02088185
  eigenvalues    EBANDS =     -1257.41436551
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18606863 eV

  energy without entropy =     -130.20695049  energy(sigma->0) =     -130.19302925


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




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


    POTLOK:  cpu time      0.0349: real time      0.0457
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9778: real time      1.9797
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0928: real time      0.0959
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1090: real time      2.1247

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.1783429E-02  (-0.2340155E-02)
 number of electron     167.9999926 magnetization 
 augmentation part      -24.6570597 magnetization 

 Broyden mixing:
  rms(total) = 0.13090E-01    rms(broyden)= 0.13089E-01
  rms(prec ) = 0.13433E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  0.7607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15176.89236363
  -Hartree energ DENC   =    -21227.30869974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.16633641
  PAW double counting   =     12775.66008987   -12073.26528424
  entropy T*S    EENTRO =         0.02113142
  eigenvalues    EBANDS =     -1257.37580893
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18785206 eV

  energy without entropy =     -130.20898348  energy(sigma->0) =     -130.19489587


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




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0355: real time      0.0463
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      1.9526: real time      1.9543
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0944: real time      0.0968
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0862: real time      2.1009

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.4561359E-04  (-0.1230275E-03)
 number of electron     167.9999926 magnetization 
 augmentation part      -24.6568520 magnetization 

 Broyden mixing:
  rms(total) = 0.99795E-02    rms(broyden)= 0.99794E-02
  rms(prec ) = 0.10146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7460
  0.7460  0.7460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15176.89236363
  -Hartree energ DENC   =    -21227.28790800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.16466557
  PAW double counting   =     12774.85905025   -12072.46467036
  entropy T*S    EENTRO =         0.02120799
  eigenvalues    EBANDS =     -1257.39787673
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18780645 eV

  energy without entropy =     -130.20901444  energy(sigma->0) =     -130.19487578


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




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


    POTLOK:  cpu time      0.0363: real time      0.0470
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0071: real time      2.0094
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0972: real time      0.0979
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.1443: real time      2.1580

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.2931060E-04  (-0.1213432E-04)
 number of electron     167.9999926 magnetization 
 augmentation part      -24.6568008 magnetization 

 Broyden mixing:
  rms(total) = 0.66755E-02    rms(broyden)= 0.66755E-02
  rms(prec ) = 0.68016E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0332
  0.8659  1.1168  1.1168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15176.89236363
  -Hartree energ DENC   =    -21227.27100535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.16446609
  PAW double counting   =     12774.55880671   -12072.16430507
  entropy T*S    EENTRO =         0.02126047
  eigenvalues    EBANDS =     -1257.41512378
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18777714 eV

  energy without entropy =     -130.20903761  energy(sigma->0) =     -130.19486396


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0359: real time      0.0477
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.7330: real time      1.7338
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0936: real time      0.0969
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.8658: real time      1.8817

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.2496272E-04  (-0.3559573E-05)
 number of electron     167.9999926 magnetization 
 augmentation part      -24.6568471 magnetization 

 Broyden mixing:
  rms(total) = 0.36994E-02    rms(broyden)= 0.36994E-02
  rms(prec ) = 0.37765E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2979
  2.5075  0.8309  0.8309  1.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15176.89236363
  -Hartree energ DENC   =    -21227.23911875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.16541072
  PAW double counting   =     12774.09624968   -12071.70142568
  entropy T*S    EENTRO =         0.02137501
  eigenvalues    EBANDS =     -1257.44647768
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18775217 eV

  energy without entropy =     -130.20912719  energy(sigma->0) =     -130.19487718


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0358: real time      0.0456
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.8854: real time      1.8868
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.9240: real time      1.9352

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.5260408E-05  (-0.5865919E-05)
 number of electron     167.9999926 magnetization 
 augmentation part      -24.6568471 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15176.89236363
  -Hartree energ DENC   =    -21227.20157096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.16624084
  PAW double counting   =     12773.53070894   -12071.13558547
  entropy T*S    EENTRO =         0.02150591
  eigenvalues    EBANDS =     -1257.48362046
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18774691 eV

  energy without entropy =     -130.20925283  energy(sigma->0) =     -130.19491555


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5573       2 -95.4651       3 -95.6667       4 -94.5519       5 -95.4446
       6 -95.6689       7 -94.3772       8 -95.3054       9 -95.4051      10 -94.3775
      11 -95.3550      12 -95.4476      13 -92.1426      14 -92.5358      15 -93.1126
      16 -93.2400      17 -93.4381      18 -93.6628      19 -92.0371      20 -92.5574
      21 -93.2216      22 -93.1656      23 -93.4791      24 -93.6854      25 -93.4632
      26 -93.6970      27 -92.6166      28 -93.5610      29 -93.5990      30 -92.6464
 
 
 
 E-fermi :  -1.5121     XC(G=0):  -3.5674     alpha+bet : -3.4022

 Fermi energy:        -1.5121155786

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5611      2.00000
      2     -16.4502      2.00000
      3     -15.9258      2.00000
      4     -15.8371      2.00000
      5     -15.5284      2.00000
      6     -15.3560      2.00000
      7     -15.2108      2.00000
      8     -14.9033      2.00000
      9     -14.8325      2.00000
     10     -14.6636      2.00000
     11     -14.5637      2.00000
     12     -14.4867      2.00000
     13     -14.3946      2.00000
     14     -14.3531      2.00000
     15     -14.2464      2.00000
     16     -13.6976      2.00000
     17     -13.4456      2.00000
     18     -13.4200      2.00000
     19     -11.3319      2.00000
     20     -11.1615      2.00000
     21     -10.9089      2.00000
     22     -10.6507      2.00000
     23     -10.3113      2.00000
     24     -10.0349      2.00000
     25      -9.8514      2.00000
     26      -9.6958      2.00000
     27      -9.1122      2.00000
     28      -8.9223      2.00000
     29      -8.8877      2.00000
     30      -7.9920      2.00000
     31      -6.9533      2.00000
     32      -6.7926      2.00000
     33      -6.4765      2.00000
     34      -6.2592      2.00000
     35      -6.1906      2.00000
     36      -6.0677      2.00000
     37      -5.9440      2.00000
     38      -5.7314      2.00000
     39      -5.6401      2.00000
     40      -5.4616      2.00000
     41      -5.4355      2.00000
     42      -5.2953      2.00000
     43      -5.1611      2.00000
     44      -5.1602      2.00000
     45      -5.0763      2.00000
     46      -4.8829      2.00000
     47      -4.8716      2.00000
     48      -4.7305      2.00000
     49      -4.6937      2.00000
     50      -4.6612      2.00000
     51      -4.5537      2.00000
     52      -4.4316      2.00000
     53      -4.4168      2.00000
     54      -4.3618      2.00000
     55      -4.3126      2.00000
     56      -4.2110      2.00000
     57      -4.2073      2.00000
     58      -3.9813      2.00000
     59      -3.9081      2.00000
     60      -3.8421      2.00000
     61      -3.7219      2.00000
     62      -3.7169      2.00000
     63      -3.6818      2.00000
     64      -3.6334      2.00000
     65      -3.5988      2.00000
     66      -3.5876      2.00000
     67      -3.4508      2.00000
     68      -3.3955      2.00000
     69      -3.3392      2.00000
     70      -3.2099      2.00000
     71      -3.1590      2.00000
     72      -3.0470      2.00000
     73      -2.9217      2.00000
     74      -2.8523      2.00000
     75      -2.8068      2.00000
     76      -2.6669      2.00000
     77      -2.6660      2.00000
     78      -2.6179      2.00000
     79      -2.5557      2.00000
     80      -2.5439      2.00000
     81      -2.2866      2.00000
     82      -2.0284      2.00160
     83      -1.6977      2.03190
     84      -1.6106      1.73187
     85      -1.2182     -0.05799
     86      -1.1056     -0.01437
     87      -0.9158     -0.00021
     88      -0.9066     -0.00016
     89      -0.6074     -0.00000
     90      -0.5115     -0.00000
     91      -0.4307     -0.00000
     92      -0.2057     -0.00000
     93      -0.1367     -0.00000
     94       0.0298     -0.00000
     95       0.1136     -0.00000
     96       0.1870     -0.00000
     97       0.2410     -0.00000
     98       0.3684     -0.00000
     99       0.4599     -0.00000
    100       0.5149     -0.00000
    101       0.5307     -0.00000
    102       0.7250     -0.00000
    103       0.8338     -0.00000
    104       0.9212     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4745      2.00000
      2     -16.3629      2.00000
      3     -15.8441      2.00000
      4     -15.7559      2.00000
      5     -15.4418      2.00000
      6     -15.2788      2.00000
      7     -15.1409      2.00000
      8     -14.8251      2.00000
      9     -14.7647      2.00000
     10     -14.5974      2.00000
     11     -14.5434      2.00000
     12     -14.4464      2.00000
     13     -14.3558      2.00000
     14     -14.3392      2.00000
     15     -14.1751      2.00000
     16     -13.6307      2.00000
     17     -13.4309      2.00000
     18     -13.3736      2.00000
     19     -11.3852      2.00000
     20     -11.2135      2.00000
     21     -10.9150      2.00000
     22     -10.6653      2.00000
     23     -10.3546      2.00000
     24     -10.0837      2.00000
     25      -9.8893      2.00000
     26      -9.7300      2.00000
     27      -9.2490      2.00000
     28      -9.0585      2.00000
     29      -8.9517      2.00000
     30      -8.1404      2.00000
     31      -6.8890      2.00000
     32      -6.7336      2.00000
     33      -6.4757      2.00000
     34      -6.4444      2.00000
     35      -6.3709      2.00000
     36      -6.1859      2.00000
     37      -6.0805      2.00000
     38      -5.9686      2.00000
     39      -5.9257      2.00000
     40      -5.6372      2.00000
     41      -5.6162      2.00000
     42      -5.4867      2.00000
     43      -5.4640      2.00000
     44      -5.4036      2.00000
     45      -5.3208      2.00000
     46      -5.1030      2.00000
     47      -5.0988      2.00000
     48      -4.9353      2.00000
     49      -4.9309      2.00000
     50      -4.8335      2.00000
     51      -4.6079      2.00000
     52      -4.5842      2.00000
     53      -4.5277      2.00000
     54      -4.4978      2.00000
     55      -4.4319      2.00000
     56      -4.3881      2.00000
     57      -4.3182      2.00000
     58      -4.1675      2.00000
     59      -4.1014      2.00000
     60      -4.0002      2.00000
     61      -3.9744      2.00000
     62      -3.8811      2.00000
     63      -3.7960      2.00000
     64      -3.7172      2.00000
     65      -3.5850      2.00000
     66      -3.5376      2.00000
     67      -3.4296      2.00000
     68      -3.3596      2.00000
     69      -3.1909      2.00000
     70      -3.1211      2.00000
     71      -3.1017      2.00000
     72      -3.0283      2.00000
     73      -2.9326      2.00000
     74      -2.8837      2.00000
     75      -2.8265      2.00000
     76      -2.8014      2.00000
     77      -2.7508      2.00000
     78      -2.6668      2.00000
     79      -2.5852      2.00000
     80      -2.4761      2.00000
     81      -2.0081      2.00253
     82      -1.9466      2.00882
     83      -1.7095      2.04743
     84      -1.6935      2.02523
     85      -1.1078     -0.01491
     86      -0.8097     -0.00001
     87      -0.5427     -0.00000
     88      -0.4425     -0.00000
     89      -0.3655     -0.00000
     90      -0.2830     -0.00000
     91      -0.2101     -0.00000
     92      -0.1128     -0.00000
     93       0.0095     -0.00000
     94       0.1015     -0.00000
     95       0.1545     -0.00000
     96       0.2843     -0.00000
     97       0.3145     -0.00000
     98       0.4443     -0.00000
     99       0.6142     -0.00000
    100       0.6366     -0.00000
    101       0.7446     -0.00000
    102       0.7876     -0.00000
    103       0.8342     -0.00000
    104       0.9544     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2224      2.00000
      2     -16.1089      2.00000
      3     -15.6122      2.00000
      4     -15.5240      2.00000
      5     -15.1911      2.00000
      6     -15.0657      2.00000
      7     -14.9529      2.00000
      8     -14.6064      2.00000
      9     -14.5903      2.00000
     10     -14.5273      2.00000
     11     -14.4092      2.00000
     12     -14.3411      2.00000
     13     -14.3305      2.00000
     14     -14.2515      2.00000
     15     -13.9848      2.00000
     16     -13.4667      2.00000
     17     -13.4129      2.00000
     18     -13.2418      2.00000
     19     -11.5271      2.00000
     20     -11.3529      2.00000
     21     -10.9685      2.00000
     22     -10.7503      2.00000
     23     -10.4761      2.00000
     24     -10.2625      2.00000
     25     -10.0773      2.00000
     26      -9.8327      2.00000
     27      -9.6737      2.00000
     28      -9.5050      2.00000
     29      -9.1542      2.00000
     30      -8.5905      2.00000
     31      -7.0774      2.00000
     32      -6.9984      2.00000
     33      -6.8604      2.00000
     34      -6.7242      2.00000
     35      -6.6496      2.00000
     36      -6.5079      2.00000
     37      -6.2624      2.00000
     38      -6.1574      2.00000
     39      -6.0912      2.00000
     40      -5.9910      2.00000
     41      -5.9411      2.00000
     42      -5.8112      2.00000
     43      -5.7636      2.00000
     44      -5.7563      2.00000
     45      -5.6476      2.00000
     46      -5.5122      2.00000
     47      -5.4151      2.00000
     48      -5.3298      2.00000
     49      -5.2692      2.00000
     50      -5.1784      2.00000
     51      -5.0462      2.00000
     52      -4.9430      2.00000
     53      -4.7698      2.00000
     54      -4.7082      2.00000
     55      -4.6520      2.00000
     56      -4.5472      2.00000
     57      -4.4797      2.00000
     58      -4.4405      2.00000
     59      -4.3262      2.00000
     60      -4.2404      2.00000
     61      -4.0993      2.00000
     62      -4.0241      2.00000
     63      -3.9799      2.00000
     64      -3.8416      2.00000
     65      -3.6294      2.00000
     66      -3.5782      2.00000
     67      -3.4209      2.00000
     68      -3.3757      2.00000
     69      -3.3464      2.00000
     70      -3.2777      2.00000
     71      -3.2309      2.00000
     72      -3.1245      2.00000
     73      -3.0469      2.00000
     74      -3.0123      2.00000
     75      -2.9779      2.00000
     76      -2.9426      2.00000
     77      -2.8652      2.00000
     78      -2.8318      2.00000
     79      -2.6850      2.00000
     80      -2.3285      2.00000
     81      -2.2393      2.00000
     82      -2.1388      2.00009
     83      -1.8704      2.02952
     84      -1.8556      2.03559
     85      -0.8658     -0.00005
     86      -0.5760     -0.00000
     87      -0.3821     -0.00000
     88      -0.3011     -0.00000
     89      -0.1021     -0.00000
     90      -0.0723     -0.00000
     91       0.0862     -0.00000
     92       0.1632     -0.00000
     93       0.4114     -0.00000
     94       0.4698     -0.00000
     95       0.5524     -0.00000
     96       0.6081     -0.00000
     97       0.6739     -0.00000
     98       0.7167     -0.00000
     99       0.8654     -0.00000
    100       0.9113     -0.00000
    101       0.9610     -0.00000
    102       1.0170     -0.00000
    103       1.0710     -0.00000
    104       1.2007     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8317      2.00000
      2     -15.7144      2.00000
      3     -15.2763      2.00000
      4     -15.1824      2.00000
      5     -14.8381      2.00000
      6     -14.7722      2.00000
      7     -14.7195      2.00000
      8     -14.6230      2.00000
      9     -14.4725      2.00000
     10     -14.3534      2.00000
     11     -14.2996      2.00000
     12     -14.1965      2.00000
     13     -14.1542      2.00000
     14     -14.1373      2.00000
     15     -13.7675      2.00000
     16     -13.5307      2.00000
     17     -13.2502      2.00000
     18     -13.0460      2.00000
     19     -11.6329      2.00000
     20     -11.4651      2.00000
     21     -11.1003      2.00000
     22     -10.9469      2.00000
     23     -10.6174      2.00000
     24     -10.5547      2.00000
     25     -10.4769      2.00000
     26     -10.3169      2.00000
     27     -10.1689      2.00000
     28     -10.0106      2.00000
     29      -9.5333      2.00000
     30      -9.2496      2.00000
     31      -7.4735      2.00000
     32      -7.3832      2.00000
     33      -7.3447      2.00000
     34      -7.2239      2.00000
     35      -6.4631      2.00000
     36      -6.4110      2.00000
     37      -6.3725      2.00000
     38      -6.3436      2.00000
     39      -6.3211      2.00000
     40      -6.3084      2.00000
     41      -6.2260      2.00000
     42      -6.1638      2.00000
     43      -5.9381      2.00000
     44      -5.8596      2.00000
     45      -5.7592      2.00000
     46      -5.6902      2.00000
     47      -5.5724      2.00000
     48      -5.4477      2.00000
     49      -5.3109      2.00000
     50      -5.2878      2.00000
     51      -5.1781      2.00000
     52      -5.0584      2.00000
     53      -4.9297      2.00000
     54      -4.8848      2.00000
     55      -4.8040      2.00000
     56      -4.7747      2.00000
     57      -4.6805      2.00000
     58      -4.6434      2.00000
     59      -4.5514      2.00000
     60      -4.4879      2.00000
     61      -4.3524      2.00000
     62      -4.2702      2.00000
     63      -3.9569      2.00000
     64      -3.9076      2.00000
     65      -3.8587      2.00000
     66      -3.7851      2.00000
     67      -3.7562      2.00000
     68      -3.6625      2.00000
     69      -3.5934      2.00000
     70      -3.5417      2.00000
     71      -3.4519      2.00000
     72      -3.3089      2.00000
     73      -3.2784      2.00000
     74      -3.2441      2.00000
     75      -3.1404      2.00000
     76      -3.0405      2.00000
     77      -2.9828      2.00000
     78      -2.9383      2.00000
     79      -2.8035      2.00000
     80      -2.6582      2.00000
     81      -2.4757      2.00000
     82      -2.2083      2.00001
     83      -2.1382      2.00009
     84      -1.9349      2.01088
     85      -0.5670     -0.00000
     86      -0.3717     -0.00000
     87      -0.2923     -0.00000
     88      -0.2732     -0.00000
     89      -0.0414     -0.00000
     90      -0.0091     -0.00000
     91       0.0600     -0.00000
     92       0.2387     -0.00000
     93       0.5204     -0.00000
     94       0.5951     -0.00000
     95       0.7068     -0.00000
     96       0.7859     -0.00000
     97       0.8506     -0.00000
     98       0.8751     -0.00000
     99       0.9360     -0.00000
    100       0.9917     -0.00000
    101       1.1146     -0.00000
    102       1.1251     -0.00000
    103       1.2274     -0.00000
    104       1.3821     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3601      2.00000
      2     -15.2363      2.00000
      3     -14.9380      2.00000
      4     -14.9121      2.00000
      5     -14.8308      2.00000
      6     -14.7756      2.00000
      7     -14.7345      2.00000
      8     -14.5893      2.00000
      9     -14.3207      2.00000
     10     -14.2188      2.00000
     11     -14.1110      2.00000
     12     -14.0990      2.00000
     13     -14.0295      2.00000
     14     -13.8923      2.00000
     15     -13.8246      2.00000
     16     -13.6978      2.00000
     17     -13.1075      2.00000
     18     -12.8792      2.00000
     19     -11.4806      2.00000
     20     -11.3519      2.00000
     21     -11.1743      2.00000
     22     -11.1167      2.00000
     23     -10.9965      2.00000
     24     -10.9623      2.00000
     25     -10.8923      2.00000
     26     -10.8089      2.00000
     27     -10.4240      2.00000
     28     -10.1517      2.00000
     29      -9.9255      2.00000
     30      -9.8967      2.00000
     31      -7.6500      2.00000
     32      -7.6299      2.00000
     33      -7.4903      2.00000
     34      -7.4643      2.00000
     35      -6.5899      2.00000
     36      -6.5682      2.00000
     37      -6.4441      2.00000
     38      -6.3619      2.00000
     39      -6.3316      2.00000
     40      -6.2448      2.00000
     41      -6.1868      2.00000
     42      -6.0684      2.00000
     43      -5.9935      2.00000
     44      -5.8983      2.00000
     45      -5.8037      2.00000
     46      -5.7490      2.00000
     47      -5.5067      2.00000
     48      -5.4790      2.00000
     49      -5.3641      2.00000
     50      -5.2595      2.00000
     51      -5.1845      2.00000
     52      -5.1622      2.00000
     53      -5.1121      2.00000
     54      -5.0713      2.00000
     55      -4.9653      2.00000
     56      -4.8990      2.00000
     57      -4.8565      2.00000
     58      -4.7626      2.00000
     59      -4.6646      2.00000
     60      -4.5939      2.00000
     61      -4.5061      2.00000
     62      -4.3354      2.00000
     63      -4.2245      2.00000
     64      -4.1460      2.00000
     65      -3.9452      2.00000
     66      -3.9351      2.00000
     67      -3.8372      2.00000
     68      -3.7881      2.00000
     69      -3.7171      2.00000
     70      -3.6564      2.00000
     71      -3.6110      2.00000
     72      -3.6005      2.00000
     73      -3.5457      2.00000
     74      -3.5067      2.00000
     75      -3.1662      2.00000
     76      -3.0605      2.00000
     77      -2.9721      2.00000
     78      -2.9423      2.00000
     79      -2.8588      2.00000
     80      -2.8186      2.00000
     81      -2.6707      2.00000
     82      -2.5246      2.00000
     83      -2.0677      2.00061
     84      -1.9528      2.00785
     85      -0.3957     -0.00000
     86      -0.2703     -0.00000
     87      -0.1691     -0.00000
     88      -0.0619     -0.00000
     89      -0.0054     -0.00000
     90       0.1701     -0.00000
     91       0.2172     -0.00000
     92       0.2949     -0.00000
     93       0.4818     -0.00000
     94       0.5705     -0.00000
     95       0.5944     -0.00000
     96       0.7047     -0.00000
     97       0.7709     -0.00000
     98       0.8148     -0.00000
     99       0.8919     -0.00000
    100       0.9295     -0.00000
    101       1.0154     -0.00000
    102       1.0876     -0.00000
    103       1.2131     -0.00000
    104       1.2156     -0.00000


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


 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
 42.397 -71.801  -0.000  -0.022  -0.058  -0.000  -0.035  -0.093
-71.801 124.094   0.000   0.036   0.096   0.000   0.058   0.154
 -0.000   0.000   9.655   0.000   0.000  15.385   0.000   0.000
 -0.022   0.036   0.000   9.654  -0.001   0.000  15.384  -0.002
 -0.058   0.096   0.000  -0.001   9.650   0.000  -0.002  15.378
 -0.000   0.000  15.385   0.000   0.000  24.527   0.000   0.000
 -0.035   0.058   0.000  15.384  -0.002   0.000  24.524  -0.004
 -0.093   0.154   0.000  -0.002  15.378   0.000  -0.004  24.515
  0.000  -0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.003  -0.000  -0.000
  0.001  -0.002   0.000  -0.001   0.003   0.000  -0.003   0.005
 -0.002   0.004  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.010  -0.022   0.000   0.107   0.258   0.000  -0.026  -0.063   0.000   0.000  -0.000   0.024   0.012
 -0.022   0.013   0.000  -0.041  -0.101   0.000   0.011   0.027   0.000   0.000   0.000  -0.005  -0.003
  0.000   0.000   2.498   0.000   0.000  -0.744   0.000   0.000  -0.077   0.020   0.000   0.000   0.000
  0.107  -0.041   0.000   2.662   0.313   0.000  -0.807  -0.106   0.000   0.000  -0.037  -0.132  -0.067
  0.258  -0.101   0.000   0.313   2.893   0.000  -0.106  -0.845   0.000   0.000   0.023  -0.100  -0.095
  0.000   0.000  -0.744   0.000   0.000   0.243   0.000   0.000   0.022  -0.006   0.000   0.000   0.000
 -0.026   0.011   0.000  -0.807  -0.106   0.000   0.268   0.040   0.000   0.000   0.011   0.041   0.021
 -0.063   0.027   0.000  -0.106  -0.845   0.000   0.040   0.277   0.000   0.000  -0.007   0.034   0.031
  0.000   0.000  -0.077   0.000   0.000   0.022   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.020   0.000   0.000  -0.006   0.000   0.000  -0.016   0.035   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.037   0.023   0.000   0.011  -0.007   0.000   0.000   0.011   0.001   0.000
  0.024  -0.005   0.000  -0.132  -0.100   0.000   0.041   0.034   0.000   0.000   0.001   0.034   0.016
  0.012  -0.003   0.000  -0.067  -0.095   0.000   0.021   0.031   0.000   0.000   0.000   0.016   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0956: real time      0.0983
    FORLOC:  cpu time      0.0038: real time      0.0038
    FORNL :  cpu time      0.4784: real time      0.4785
    STRESS:  cpu time      0.9182: real time      0.9187
    FORCOR:  cpu time      0.0352: real time      0.0352
    FORHAR:  cpu time      0.0110: real time      0.0110
    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    22.18944    22.18944    22.18944
  Ewald   15200.84392 19616.43835-19640.40704    -0.00000    -0.00000   326.77839
  Hartree 16843.98937 20721.19538-16338.03482     0.00000    -0.00000   441.84314
  E(xc)    -614.66339  -613.66200  -618.84339    -0.00000     0.00000    -1.63958
  Local  -35064.35676-43336.82963 32939.40196     0.00000     0.00000  -777.16937
  n-local  2287.60808  2290.25104  2310.19728    -0.00000     0.00000     8.92998
  augment  -522.15612  -519.33002  -527.49436    -0.00000     0.00000    -2.59658
  Kinetic  1847.78588  1817.04962  1850.64676    -0.00000     0.00000     3.68922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.24042    -2.69782    -2.34416     0.00000     0.00000    -0.16480
  in kB       0.84730    -1.84282    -1.60124     0.00000     0.00000    -0.11257
  external pressure =       -0.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.303E+02 0.329E-12 -.185E+03   0.396E+02 -.422E-14 0.188E+03   -.934E+01 -.854E-23 -.371E+01   -.723E-03 -.252E-14 -.400E-02
   -.632E+02 -.216E-12 0.970E+02   0.653E+02 -.813E-14 -.107E+03   -.215E+01 -.226E-22 0.105E+02   -.148E-02 -.636E-14 -.676E-03
   0.828E+02 0.452E-12 0.341E+03   -.808E+02 -.596E-14 -.352E+03   -.224E+01 -.192E-23 0.108E+02   0.461E-03 -.250E-14 0.148E-03
   0.293E+02 0.853E-12 0.185E+03   -.386E+02 -.792E-14 -.188E+03   0.943E+01 0.155E-24 0.367E+01   -.305E-02 -.202E-15 -.592E-03
   -.824E+02 0.856E-13 -.340E+03   0.798E+02 0.267E-14 0.351E+03   0.264E+01 -.109E-21 -.106E+02   0.530E-02 -.953E-14 0.245E-02
   0.627E+02 -.598E-14 -.972E+02   -.648E+02 -.682E-14 0.108E+03   0.216E+01 -.342E-22 -.108E+02   -.150E-02 -.102E-15 -.362E-02
   0.187E+03 0.442E-12 -.210E+03   -.191E+03 0.349E-14 0.198E+03   0.413E+01 0.132E-23 0.114E+02   -.724E-03 0.966E-15 -.327E-02
   -.136E+02 0.307E-12 -.359E+03   0.208E+02 0.262E-14 0.369E+03   -.714E+01 0.152E-23 -.970E+01   -.923E-03 0.395E-14 -.664E-04
   0.476E+02 0.628E-13 0.924E+01   -.398E+02 -.215E-14 -.892E+00   -.832E+01 -.558E-22 -.809E+01   0.747E-03 0.201E-14 -.282E-02
   -.188E+03 0.185E-12 0.208E+03   0.192E+03 -.912E-14 -.197E+03   -.426E+01 0.713E-23 -.112E+02   -.295E-02 -.156E-13 -.690E-03
   -.443E+02 0.444E-12 -.107E+02   0.359E+02 -.122E-13 0.262E+01   0.847E+01 -.763E-22 0.798E+01   0.855E-02 0.188E-14 -.286E-02
   0.121E+02 -.415E-12 0.361E+03   -.185E+02 -.718E-14 -.370E+03   0.701E+01 0.144E-21 0.968E+01   -.228E-02 0.258E-14 0.278E-03
   0.225E+03 -.358E-13 -.439E+03   -.227E+03 -.261E-14 0.444E+03   0.157E+01 0.174E-21 -.498E+01   -.698E-02 -.447E-14 0.402E-02
   0.142E+03 -.193E-12 -.293E+02   -.146E+03 0.104E-13 0.283E+02   0.365E+01 0.490E-22 0.968E+00   0.119E-02 0.752E-14 -.853E-02
   0.519E+02 -.521E-12 -.389E+03   -.568E+02 -.333E-14 0.388E+03   0.488E+01 0.154E-22 0.695E+00   -.833E-02 -.468E-14 0.291E-02
   0.172E+03 -.566E-12 0.209E+03   -.177E+03 0.795E-15 -.211E+03   0.495E+01 0.296E-22 0.223E+01   0.255E-02 -.196E-13 -.483E-02
   -.434E+02 -.774E-12 -.394E+03   0.424E+02 -.320E-14 0.398E+03   0.976E+00 -.357E-22 -.372E+01   -.442E-03 -.252E-13 -.706E-02
   0.775E+02 -.122E-11 -.889E+02   -.785E+02 0.176E-14 0.927E+02   0.107E+01 -.157E-23 -.398E+01   0.688E-03 -.623E-14 -.213E-02
   -.223E+03 -.526E-12 0.439E+03   0.224E+03 0.969E-14 -.444E+03   -.151E+01 0.264E-23 0.552E+01   -.200E-02 0.264E-13 -.171E-02
   -.142E+03 0.454E-12 0.296E+02   0.145E+03 0.508E-14 -.286E+02   -.363E+01 0.312E-23 -.977E+00   -.762E-02 0.218E-13 0.652E-03
   -.172E+03 0.287E-12 -.209E+03   0.177E+03 0.641E-14 0.211E+03   -.470E+01 0.409E-22 -.224E+01   0.134E-01 -.397E-14 -.837E-04
   -.482E+02 0.139E-12 0.388E+03   0.530E+02 0.127E-13 -.387E+03   -.530E+01 -.601E-23 -.959E+00   -.450E-02 -.333E-14 -.870E-03
   -.793E+02 -.471E-13 0.898E+02   0.803E+02 0.152E-13 -.936E+02   -.955E+00 0.181E-23 0.374E+01   -.595E-03 0.384E-14 -.428E-02
   0.429E+02 -.444E-13 0.393E+03   -.418E+02 0.393E-14 -.396E+03   -.108E+01 0.501E-22 0.388E+01   -.577E-03 -.227E-14 -.400E-04
   -.190E+03 -.142E-11 -.395E+03   0.193E+03 -.638E-14 0.399E+03   -.347E+01 -.233E-22 -.328E+01   0.781E-02 0.750E-13 0.505E-02
   0.411E+02 0.640E-13 -.302E+02   -.375E+02 0.328E-14 0.334E+02   -.367E+01 0.524E-23 -.326E+01   -.324E-02 0.936E-15 -.521E-02
   -.578E+02 -.460E-13 0.440E+03   0.571E+02 -.328E-14 -.444E+03   0.778E+00 -.111E-22 0.488E+01   -.428E-02 -.209E-13 -.747E-03
   -.411E+02 0.157E-12 0.322E+02   0.376E+02 0.485E-15 -.355E+02   0.340E+01 0.107E-22 0.323E+01   -.386E-02 0.194E-14 -.888E-02
   0.189E+03 0.426E-14 0.396E+03   -.192E+03 0.196E-14 -.400E+03   0.366E+01 0.386E-22 0.314E+01   0.384E-03 0.189E-14 -.542E-03
   0.548E+02 -.430E-12 -.440E+03   -.540E+02 -.381E-14 0.444E+03   -.859E+00 0.143E-22 -.472E+01   0.208E-02 -.917E-14 0.772E-03
 -----------------------------------------------------------------------------------------------
   -.118E+00 -.220E-11 -.147E-01   -.256E-12 -.586E-14 -.341E-12   0.133E+00 0.203E-21 0.669E-01   -.129E-01 0.139E-13 -.472E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.71522     -0.00000      5.99135        -0.019020      0.000000     -0.031689
     14.00163      1.92970      5.72936        -0.017449      0.000000      0.006999
     23.95766      1.92970      0.31466        -0.281302      0.000000      0.333287
      6.74924      1.92970      2.66556         0.118419     -0.000000      0.017013
     16.29171     -0.00000      8.32882         0.083003     -0.000000     -0.022185
      0.46960      0.00000      2.95473         0.136766     -0.000000     -0.263406
      4.19276      1.92970      6.56751         0.019337      0.000000      0.031272
     11.60496     -0.00000      8.36660         0.017419      0.000000     -0.043055
     21.58880      0.00000      2.99462        -0.497353     -0.000000      0.252534
     10.28747      0.00000      2.14245         0.007424      0.000000     -0.763672
     18.67538      1.92970      5.64584         0.078369     -0.000000     -0.070542
      2.83872      1.92970      0.27477         0.629694     -0.000000      0.321077
      3.56008     -0.00000      8.06102        -0.150115      0.000000      0.036827
      5.75060     -0.00000      4.50934        -0.026288     -0.000000     -0.064654
     10.00762      1.92970      8.07385        -0.079935     -0.000000      0.083857
     19.93103      1.92970      2.66013         0.215106     -0.000000      0.034090
     14.17117      1.92970      8.16762         0.003187      0.000000      0.032495
     24.11857      1.92970      2.79232         0.084672      0.000000     -0.266324
     10.91180      1.92970      0.57055        -0.026789     -0.000000      0.577538
      8.72591      1.92970      4.15277        -0.044509      0.000000      0.021810
     20.28486     -0.00000      6.00332         0.111980     -0.000000      0.024205
      4.49623      0.00000      0.60926        -0.508741      0.000000     -0.252888
     16.09811     -0.00000      5.88364         0.008543     -0.000000     -0.033513
      0.30895      0.00000      0.47684        -0.042869     -0.000000      0.272612
     18.12997      1.92970      8.16764         0.052529      0.000000     -0.032942
      2.34131      1.92970      2.75597        -0.096119      0.000000     -0.044743
      7.93714      0.00000      1.20531         0.104875     -0.000000      0.133900
     12.14155     -0.00000      5.90601        -0.043105      0.000000     -0.064325
     22.08595      0.00000      0.51342         0.146612      0.000000     -0.266278
      6.53776      1.92970      7.45197         0.015660     -0.000000      0.040703
 -----------------------------------------------------------------------------------
    total drift:                                0.001806     -0.000000      0.004945


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.18774691 eV

  energy  without entropy=     -130.20925283  energy(sigma->0) =     -130.19491555
 
 d Force = 0.6754058E-02[ 0.553E-02, 0.797E-02]  d Energy = 0.6739542E-02 0.145E-04
 d Force = 0.4174950E+01[ 0.417E+01, 0.418E+01]  d Ewald  = 0.4174961E+01-0.113E-04


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


    POTLOK:  cpu time      0.0365: real time      0.0369


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


 stress matrix after NEB project (eV)
      1.24042      0.00000     -0.16480
      0.00000     -2.69782      0.00000
     -0.16480      0.00000     -2.34416
  FORCES: max atom, RMS     0.154566    0.056420
  FORCE total and by dimension    0.309027    0.150115
  Stress total and by dimension    3.790287    2.697820
 Conjugate gradient step on ions:
 trial-energy change:   -0.006740  1 .order   -0.006754   -0.007973   -0.005535
  (g-gl).g = 0.763E-02      g.g   = 0.763E-02  gl.gl    = 0.135E+00
 g(Force)  = 0.763E-02   g(Stress)= 0.000E+00 ortho     = 0.324E-06
 gamma     =   0.05644
 trial     =   1.04538
 opt step  =   3.41775  (harmonic =   3.41775) maximal distance =0.02230907
 next E    =  -130.194042   (d E  =  -0.01303)


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


    WAVPRE:  cpu time      0.0111: real time      0.0214
    FEWALD:  cpu time      0.0005: real time      0.0008
    ORTHCH:  cpu time      0.1449: real time      0.1450
     LOOP+:  cpu time     13.6536: real time     13.7670


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


    POTLOK:  cpu time      0.0343: real time      0.0345
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6570: real time      1.6587
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1095: real time      0.1096
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8042: real time      1.8061

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.2533933E-02  (-0.1450284E+00)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6548086 magnetization 

 Broyden mixing:
  rms(total) = 0.74356E-01    rms(broyden)= 0.74354E-01
  rms(prec ) = 0.75412E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15167.44020949
  -Hartree energ DENC   =    -21217.81380928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.16987484
  PAW double counting   =     12773.46535816   -12071.07017094
  entropy T*S    EENTRO =         0.02145534
  eigenvalues    EBANDS =     -1257.41307851
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.18521824 eV

  energy without entropy =     -130.20667358  energy(sigma->0) =     -130.19237002


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




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


    POTLOK:  cpu time      0.0369: real time      0.0462
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0097: real time      2.0229
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0961: real time      0.0963
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1461: real time      2.1689

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.9137183E-02  (-0.1215226E-01)
 number of electron     167.9999923 magnetization 
 augmentation part      -24.6590234 magnetization 

 Broyden mixing:
  rms(total) = 0.29843E-01    rms(broyden)= 0.29840E-01
  rms(prec ) = 0.30632E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  0.7680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15167.44020949
  -Hartree energ DENC   =    -21217.89373287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.18074281
  PAW double counting   =     12780.23981745   -12077.84401905
  entropy T*S    EENTRO =         0.02212387
  eigenvalues    EBANDS =     -1257.33270383
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19435542 eV

  energy without entropy =     -130.21647929  energy(sigma->0) =     -130.20173005


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




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0361: real time      0.0449
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9695: real time      1.9703
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0964: real time      0.0964
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1053: real time      2.1150

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.2562647E-03  (-0.6512806E-03)
 number of electron     167.9999923 magnetization 
 augmentation part      -24.6584853 magnetization 

 Broyden mixing:
  rms(total) = 0.22599E-01    rms(broyden)= 0.22599E-01
  rms(prec ) = 0.22981E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  0.7613  0.7613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15167.44020949
  -Hartree energ DENC   =    -21217.84694976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.17675758
  PAW double counting   =     12777.41925596   -12075.02491832
  entropy T*S    EENTRO =         0.02236066
  eigenvalues    EBANDS =     -1257.38199195
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19409916 eV

  energy without entropy =     -130.21645982  energy(sigma->0) =     -130.20155271


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0367: real time      0.0469
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      2.0207: real time      2.0221
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1578: real time      2.1694

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.1659033E-03  (-0.6445638E-04)
 number of electron     167.9999923 magnetization 
 augmentation part      -24.6583381 magnetization 

 Broyden mixing:
  rms(total) = 0.14987E-01    rms(broyden)= 0.14987E-01
  rms(prec ) = 0.15278E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0393
  0.8668  1.1256  1.1256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15167.44020949
  -Hartree energ DENC   =    -21217.80745797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.17629068
  PAW double counting   =     12776.29080698   -12073.89638794
  entropy T*S    EENTRO =         0.02252538
  eigenvalues    EBANDS =     -1257.42203085
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19393326 eV

  energy without entropy =     -130.21645863  energy(sigma->0) =     -130.20144172


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




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


    POTLOK:  cpu time      0.0377: real time      0.0471
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9389: real time      1.9404
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0977: real time      0.1003
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.0781: real time      2.0915

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.1527552E-03  (-0.1812013E-04)
 number of electron     167.9999923 magnetization 
 augmentation part      -24.6584175 magnetization 

 Broyden mixing:
  rms(total) = 0.82360E-02    rms(broyden)= 0.82360E-02
  rms(prec ) = 0.84251E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2996
  2.5156  0.8342  0.8342  1.0143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15167.44020949
  -Hartree energ DENC   =    -21217.73243444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.17865171
  PAW double counting   =     12774.67292427   -12072.27802366
  entropy T*S    EENTRO =         0.02286696
  eigenvalues    EBANDS =     -1257.49536375
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19378050 eV

  energy without entropy =     -130.21664746  energy(sigma->0) =     -130.20140282


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0374: real time      0.0459
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0333: real time      2.0341
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0967: real time      0.0967
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.1710: real time      2.1803

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.5466589E-04  (-0.2967283E-04)
 number of electron     167.9999923 magnetization 
 augmentation part      -24.6583795 magnetization 

 Broyden mixing:
  rms(total) = 0.45878E-02    rms(broyden)= 0.45878E-02
  rms(prec ) = 0.46670E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2007
  2.6900  0.8279  0.8279  0.9310  0.7263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15167.44020949
  -Hartree energ DENC   =    -21217.64095025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.18067786
  PAW double counting   =     12772.75988970   -12070.36457202
  entropy T*S    EENTRO =         0.02328025
  eigenvalues    EBANDS =     -1257.58559748
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19372583 eV

  energy without entropy =     -130.21700608  energy(sigma->0) =     -130.20148592


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0350: real time      0.0458
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      1.8463: real time      1.8475
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0967: real time      0.0967
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.9821: real time      1.9942

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1456102E-04  (-0.1658887E-04)
 number of electron     167.9999923 magnetization 
 augmentation part      -24.6581299 magnetization 

 Broyden mixing:
  rms(total) = 0.42612E-02    rms(broyden)= 0.42612E-02
  rms(prec ) = 0.43226E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0719
  2.7171  0.8666  0.7332  0.7332  0.6905  0.6905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15167.44020949
  -Hartree energ DENC   =    -21217.62647035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.18115618
  PAW double counting   =     12772.56556032   -12070.17007995
  entropy T*S    EENTRO =         0.02336787
  eigenvalues    EBANDS =     -1257.59986393
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19374040 eV

  energy without entropy =     -130.21710826  energy(sigma->0) =     -130.20152968


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0343: real time      0.0457
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      1.3246: real time      1.3254
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3620: real time      1.3742

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.4882022E-06  (-0.6175231E-06)
 number of electron     167.9999923 magnetization 
 augmentation part      -24.6581299 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15167.44020949
  -Hartree energ DENC   =    -21217.62024605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.18134646
  PAW double counting   =     12772.71423451   -12070.31872520
  entropy T*S    EENTRO =         0.02338384
  eigenvalues    EBANDS =     -1257.60594335
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19374088 eV

  energy without entropy =     -130.21712473  energy(sigma->0) =     -130.20153550


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5324       2 -95.4026       3 -95.6967       4 -94.5456       5 -95.4364
       6 -95.6940       7 -94.3676       8 -95.2732       9 -95.4445      10 -94.3752
      11 -95.3892      12 -95.4643      13 -92.1267      14 -92.5403      15 -93.0689
      16 -93.2906      17 -93.4004      18 -93.6911      19 -92.0343      20 -92.5558
      21 -93.2545      22 -93.1832      23 -93.4359      24 -93.7120      25 -93.4746
      26 -93.7192      27 -92.6122      28 -93.5251      29 -93.6293      30 -92.6287
 
 
 
 E-fermi :  -1.5058     XC(G=0):  -3.5739     alpha+bet : -3.4022

 Fermi energy:        -1.5057848754

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5880      2.00000
      2     -16.4210      2.00000
      3     -15.9497      2.00000
      4     -15.8190      2.00000
      5     -15.5425      2.00000
      6     -15.3661      2.00000
      7     -15.2112      2.00000
      8     -14.8872      2.00000
      9     -14.8396      2.00000
     10     -14.6758      2.00000
     11     -14.5901      2.00000
     12     -14.5026      2.00000
     13     -14.3943      2.00000
     14     -14.3157      2.00000
     15     -14.2408      2.00000
     16     -13.6807      2.00000
     17     -13.4524      2.00000
     18     -13.4157      2.00000
     19     -11.3592      2.00000
     20     -11.1241      2.00000
     21     -10.9348      2.00000
     22     -10.6274      2.00000
     23     -10.3188      2.00000
     24     -10.0553      2.00000
     25      -9.8461      2.00000
     26      -9.6883      2.00000
     27      -9.1350      2.00000
     28      -8.9213      2.00000
     29      -8.8837      2.00000
     30      -7.9819      2.00000
     31      -6.9802      2.00000
     32      -6.7716      2.00000
     33      -6.4940      2.00000
     34      -6.2778      2.00000
     35      -6.1830      2.00000
     36      -6.0469      2.00000
     37      -5.9460      2.00000
     38      -5.7584      2.00000
     39      -5.6133      2.00000
     40      -5.4663      2.00000
     41      -5.4353      2.00000
     42      -5.3002      2.00000
     43      -5.1657      2.00000
     44      -5.1633      2.00000
     45      -5.0733      2.00000
     46      -4.9022      2.00000
     47      -4.8639      2.00000
     48      -4.7126      2.00000
     49      -4.6996      2.00000
     50      -4.6701      2.00000
     51      -4.5663      2.00000
     52      -4.4396      2.00000
     53      -4.4278      2.00000
     54      -4.3769      2.00000
     55      -4.3086      2.00000
     56      -4.2090      2.00000
     57      -4.1796      2.00000
     58      -3.9972      2.00000
     59      -3.8766      2.00000
     60      -3.8459      2.00000
     61      -3.7485      2.00000
     62      -3.7088      2.00000
     63      -3.7033      2.00000
     64      -3.6539      2.00000
     65      -3.5816      2.00000
     66      -3.5740      2.00000
     67      -3.4102      2.00000
     68      -3.4009      2.00000
     69      -3.3291      2.00000
     70      -3.2145      2.00000
     71      -3.1576      2.00000
     72      -3.0518      2.00000
     73      -2.9397      2.00000
     74      -2.8412      2.00000
     75      -2.8329      2.00000
     76      -2.6722      2.00000
     77      -2.6667      2.00000
     78      -2.6333      2.00000
     79      -2.5632      2.00000
     80      -2.5227      2.00000
     81      -2.2747      2.00000
     82      -2.0178      2.00176
     83      -1.6921      2.03305
     84      -1.6085      1.75470
     85      -1.2393     -0.06785
     86      -1.1277     -0.02240
     87      -0.9022     -0.00017
     88      -0.8770     -0.00008
     89      -0.6247     -0.00000
     90      -0.5172     -0.00000
     91      -0.4340     -0.00000
     92      -0.2243     -0.00000
     93      -0.1423     -0.00000
     94       0.0454     -0.00000
     95       0.1087     -0.00000
     96       0.1603     -0.00000
     97       0.2136     -0.00000
     98       0.4073     -0.00000
     99       0.4696     -0.00000
    100       0.5368     -0.00000
    101       0.5415     -0.00000
    102       0.7282     -0.00000
    103       0.8139     -0.00000
    104       0.9271     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.5014      2.00000
      2     -16.3338      2.00000
      3     -15.8685      2.00000
      4     -15.7371      2.00000
      5     -15.4560      2.00000
      6     -15.2902      2.00000
      7     -15.1405      2.00000
      8     -14.8095      2.00000
      9     -14.7727      2.00000
     10     -14.6094      2.00000
     11     -14.5690      2.00000
     12     -14.4604      2.00000
     13     -14.3554      2.00000
     14     -14.3043      2.00000
     15     -14.1702      2.00000
     16     -13.6133      2.00000
     17     -13.4381      2.00000
     18     -13.3691      2.00000
     19     -11.4125      2.00000
     20     -11.1759      2.00000
     21     -10.9407      2.00000
     22     -10.6437      2.00000
     23     -10.3609      2.00000
     24     -10.1038      2.00000
     25      -9.8867      2.00000
     26      -9.7191      2.00000
     27      -9.2718      2.00000
     28      -9.0505      2.00000
     29      -8.9509      2.00000
     30      -8.1295      2.00000
     31      -6.9160      2.00000
     32      -6.7151      2.00000
     33      -6.5014      2.00000
     34      -6.4600      2.00000
     35      -6.3406      2.00000
     36      -6.1821      2.00000
     37      -6.1018      2.00000
     38      -5.9564      2.00000
     39      -5.9192      2.00000
     40      -5.6432      2.00000
     41      -5.6188      2.00000
     42      -5.4774      2.00000
     43      -5.4701      2.00000
     44      -5.4003      2.00000
     45      -5.3134      2.00000
     46      -5.1213      2.00000
     47      -5.1062      2.00000
     48      -4.9414      2.00000
     49      -4.9264      2.00000
     50      -4.8490      2.00000
     51      -4.6196      2.00000
     52      -4.5884      2.00000
     53      -4.5159      2.00000
     54      -4.5048      2.00000
     55      -4.4261      2.00000
     56      -4.4058      2.00000
     57      -4.2932      2.00000
     58      -4.1863      2.00000
     59      -4.1018      2.00000
     60      -4.0001      2.00000
     61      -3.9513      2.00000
     62      -3.8667      2.00000
     63      -3.7902      2.00000
     64      -3.7243      2.00000
     65      -3.5628      2.00000
     66      -3.5355      2.00000
     67      -3.4233      2.00000
     68      -3.3741      2.00000
     69      -3.1969      2.00000
     70      -3.1367      2.00000
     71      -3.1070      2.00000
     72      -3.0473      2.00000
     73      -2.9422      2.00000
     74      -2.8834      2.00000
     75      -2.8376      2.00000
     76      -2.8097      2.00000
     77      -2.7567      2.00000
     78      -2.6693      2.00000
     79      -2.5630      2.00000
     80      -2.4674      2.00000
     81      -1.9976      2.00277
     82      -1.9386      2.00908
     83      -1.7058      2.05030
     84      -1.6895      2.02892
     85      -1.1308     -0.02343
     86      -0.7769     -0.00000
     87      -0.5690     -0.00000
     88      -0.4614     -0.00000
     89      -0.3295     -0.00000
     90      -0.2895     -0.00000
     91      -0.2236     -0.00000
     92      -0.1322     -0.00000
     93       0.0139     -0.00000
     94       0.0965     -0.00000
     95       0.1429     -0.00000
     96       0.2931     -0.00000
     97       0.3144     -0.00000
     98       0.4302     -0.00000
     99       0.6305     -0.00000
    100       0.6333     -0.00000
    101       0.7501     -0.00000
    102       0.7841     -0.00000
    103       0.8430     -0.00000
    104       0.9564     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2493      2.00000
      2     -16.0800      2.00000
      3     -15.6378      2.00000
      4     -15.5029      2.00000
      5     -15.2055      2.00000
      6     -15.0814      2.00000
      7     -14.9493      2.00000
      8     -14.6073      2.00000
      9     -14.5917      2.00000
     10     -14.5488      2.00000
     11     -14.4163      2.00000
     12     -14.3478      2.00000
     13     -14.2989      2.00000
     14     -14.2572      2.00000
     15     -13.9821      2.00000
     16     -13.4609      2.00000
     17     -13.4067      2.00000
     18     -13.2378      2.00000
     19     -11.5544      2.00000
     20     -11.3160      2.00000
     21     -10.9932      2.00000
     22     -10.7342      2.00000
     23     -10.4789      2.00000
     24     -10.2802      2.00000
     25     -10.0787      2.00000
     26      -9.8168      2.00000
     27      -9.6963      2.00000
     28      -9.4899      2.00000
     29      -9.1500      2.00000
     30      -8.5780      2.00000
     31      -7.1053      2.00000
     32      -6.9789      2.00000
     33      -6.8845      2.00000
     34      -6.6880      2.00000
     35      -6.6744      2.00000
     36      -6.4914      2.00000
     37      -6.2619      2.00000
     38      -6.1706      2.00000
     39      -6.0918      2.00000
     40      -5.9928      2.00000
     41      -5.9384      2.00000
     42      -5.8202      2.00000
     43      -5.7789      2.00000
     44      -5.7569      2.00000
     45      -5.6504      2.00000
     46      -5.5246      2.00000
     47      -5.4029      2.00000
     48      -5.3332      2.00000
     49      -5.2838      2.00000
     50      -5.1677      2.00000
     51      -5.0351      2.00000
     52      -4.9498      2.00000
     53      -4.7629      2.00000
     54      -4.7212      2.00000
     55      -4.6468      2.00000
     56      -4.5436      2.00000
     57      -4.4972      2.00000
     58      -4.4364      2.00000
     59      -4.3004      2.00000
     60      -4.2292      2.00000
     61      -4.1088      2.00000
     62      -4.0386      2.00000
     63      -3.9798      2.00000
     64      -3.8314      2.00000
     65      -3.6379      2.00000
     66      -3.5791      2.00000
     67      -3.4144      2.00000
     68      -3.3947      2.00000
     69      -3.3425      2.00000
     70      -3.3110      2.00000
     71      -3.2094      2.00000
     72      -3.1439      2.00000
     73      -3.0579      2.00000
     74      -3.0159      2.00000
     75      -2.9995      2.00000
     76      -2.9383      2.00000
     77      -2.8576      2.00000
     78      -2.8212      2.00000
     79      -2.6747      2.00000
     80      -2.3229      2.00000
     81      -2.2250      2.00000
     82      -2.1274      2.00010
     83      -1.8642      2.02948
     84      -1.8517      2.03457
     85      -0.8895     -0.00012
     86      -0.5540     -0.00000
     87      -0.3959     -0.00000
     88      -0.3039     -0.00000
     89      -0.0970     -0.00000
     90      -0.0787     -0.00000
     91       0.0793     -0.00000
     92       0.1809     -0.00000
     93       0.3970     -0.00000
     94       0.4564     -0.00000
     95       0.5373     -0.00000
     96       0.6126     -0.00000
     97       0.6737     -0.00000
     98       0.7196     -0.00000
     99       0.8623     -0.00000
    100       0.8950     -0.00000
    101       0.9605     -0.00000
    102       1.0206     -0.00000
    103       1.0822     -0.00000
    104       1.1994     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8585      2.00000
      2     -15.6858      2.00000
      3     -15.3030      2.00000
      4     -15.1576      2.00000
      5     -14.8590      2.00000
      6     -14.7899      2.00000
      7     -14.7083      2.00000
      8     -14.6492      2.00000
      9     -14.4502      2.00000
     10     -14.3740      2.00000
     11     -14.2880      2.00000
     12     -14.1897      2.00000
     13     -14.1724      2.00000
     14     -14.1301      2.00000
     15     -13.7686      2.00000
     16     -13.5442      2.00000
     17     -13.2205      2.00000
     18     -13.0432      2.00000
     19     -11.6601      2.00000
     20     -11.4328      2.00000
     21     -11.1221      2.00000
     22     -10.9390      2.00000
     23     -10.6302      2.00000
     24     -10.5514      2.00000
     25     -10.4799      2.00000
     26     -10.3403      2.00000
     27     -10.1458      2.00000
     28      -9.9920      2.00000
     29      -9.5233      2.00000
     30      -9.2375      2.00000
     31      -7.5010      2.00000
     32      -7.4080      2.00000
     33      -7.3204      2.00000
     34      -7.1849      2.00000
     35      -6.4811      2.00000
     36      -6.4223      2.00000
     37      -6.3893      2.00000
     38      -6.3608      2.00000
     39      -6.3347      2.00000
     40      -6.2716      2.00000
     41      -6.2355      2.00000
     42      -6.1498      2.00000
     43      -5.9613      2.00000
     44      -5.8517      2.00000
     45      -5.7790      2.00000
     46      -5.6749      2.00000
     47      -5.5980      2.00000
     48      -5.4332      2.00000
     49      -5.3019      2.00000
     50      -5.2855      2.00000
     51      -5.1687      2.00000
     52      -5.0661      2.00000
     53      -4.9465      2.00000
     54      -4.8995      2.00000
     55      -4.8181      2.00000
     56      -4.7726      2.00000
     57      -4.6548      2.00000
     58      -4.6483      2.00000
     59      -4.5375      2.00000
     60      -4.4835      2.00000
     61      -4.3552      2.00000
     62      -4.2577      2.00000
     63      -3.9677      2.00000
     64      -3.9140      2.00000
     65      -3.8625      2.00000
     66      -3.8012      2.00000
     67      -3.7652      2.00000
     68      -3.6605      2.00000
     69      -3.5916      2.00000
     70      -3.5419      2.00000
     71      -3.4480      2.00000
     72      -3.3158      2.00000
     73      -3.2849      2.00000
     74      -3.2459      2.00000
     75      -3.1496      2.00000
     76      -3.0593      2.00000
     77      -2.9711      2.00000
     78      -2.9300      2.00000
     79      -2.7968      2.00000
     80      -2.6444      2.00000
     81      -2.4682      2.00000
     82      -2.1976      2.00001
     83      -2.1267      2.00010
     84      -1.9304      2.01053
     85      -0.5918     -0.00000
     86      -0.3906     -0.00000
     87      -0.3106     -0.00000
     88      -0.2475     -0.00000
     89      -0.0379     -0.00000
     90      -0.0026     -0.00000
     91       0.0499     -0.00000
     92       0.2515     -0.00000
     93       0.5021     -0.00000
     94       0.5867     -0.00000
     95       0.7027     -0.00000
     96       0.7931     -0.00000
     97       0.8352     -0.00000
     98       0.8704     -0.00000
     99       0.9446     -0.00000
    100       1.0022     -0.00000
    101       1.1161     -0.00000
    102       1.1200     -0.00000
    103       1.2194     -0.00000
    104       1.3961     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3868      2.00000
      2     -15.2077      2.00000
      3     -14.9648      2.00000
      4     -14.9376      2.00000
      5     -14.7982      2.00000
      6     -14.7615      2.00000
      7     -14.7505      2.00000
      8     -14.5714      2.00000
      9     -14.3328      2.00000
     10     -14.2571      2.00000
     11     -14.1529      2.00000
     12     -14.0748      2.00000
     13     -14.0189      2.00000
     14     -13.8825      2.00000
     15     -13.8396      2.00000
     16     -13.6981      2.00000
     17     -13.0738      2.00000
     18     -12.8767      2.00000
     19     -11.5077      2.00000
     20     -11.3350      2.00000
     21     -11.1855      2.00000
     22     -11.1204      2.00000
     23     -11.0211      2.00000
     24     -10.9829      2.00000
     25     -10.8857      2.00000
     26     -10.7732      2.00000
     27     -10.4107      2.00000
     28     -10.1314      2.00000
     29      -9.9105      2.00000
     30      -9.8914      2.00000
     31      -7.6773      2.00000
     32      -7.6564      2.00000
     33      -7.4579      2.00000
     34      -7.4273      2.00000
     35      -6.5965      2.00000
     36      -6.5776      2.00000
     37      -6.4746      2.00000
     38      -6.3724      2.00000
     39      -6.3171      2.00000
     40      -6.2373      2.00000
     41      -6.2057      2.00000
     42      -6.0645      2.00000
     43      -6.0147      2.00000
     44      -5.8757      2.00000
     45      -5.8274      2.00000
     46      -5.7383      2.00000
     47      -5.5300      2.00000
     48      -5.4763      2.00000
     49      -5.3855      2.00000
     50      -5.2434      2.00000
     51      -5.1953      2.00000
     52      -5.1732      2.00000
     53      -5.0984      2.00000
     54      -5.0643      2.00000
     55      -4.9436      2.00000
     56      -4.9012      2.00000
     57      -4.8585      2.00000
     58      -4.7737      2.00000
     59      -4.6608      2.00000
     60      -4.5754      2.00000
     61      -4.5159      2.00000
     62      -4.3338      2.00000
     63      -4.2227      2.00000
     64      -4.1480      2.00000
     65      -3.9661      2.00000
     66      -3.9471      2.00000
     67      -3.8465      2.00000
     68      -3.7887      2.00000
     69      -3.7330      2.00000
     70      -3.6322      2.00000
     71      -3.6110      2.00000
     72      -3.5931      2.00000
     73      -3.5525      2.00000
     74      -3.4998      2.00000
     75      -3.1840      2.00000
     76      -3.0768      2.00000
     77      -2.9814      2.00000
     78      -2.9217      2.00000
     79      -2.8477      2.00000
     80      -2.8114      2.00000
     81      -2.6565      2.00000
     82      -2.5146      2.00000
     83      -2.0538      2.00074
     84      -1.9494      2.00743
     85      -0.4195     -0.00000
     86      -0.2959     -0.00000
     87      -0.1538     -0.00000
     88      -0.0688     -0.00000
     89       0.0010     -0.00000
     90       0.1653     -0.00000
     91       0.2159     -0.00000
     92       0.2728     -0.00000
     93       0.4698     -0.00000
     94       0.5546     -0.00000
     95       0.6167     -0.00000
     96       0.6983     -0.00000
     97       0.7844     -0.00000
     98       0.8147     -0.00000
     99       0.8956     -0.00000
    100       0.9224     -0.00000
    101       1.0243     -0.00000
    102       1.1088     -0.00000
    103       1.2038     -0.00000
    104       1.2183     -0.00000


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


 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
 42.390 -71.790   0.000  -0.023  -0.059   0.000  -0.037  -0.094
-71.790 124.075  -0.000   0.038   0.097  -0.000   0.061   0.157
  0.000  -0.000   9.654   0.000   0.000  15.384   0.000   0.000
 -0.023   0.038   0.000   9.653  -0.001   0.000  15.382  -0.002
 -0.059   0.097   0.000  -0.001   9.649   0.000  -0.002  15.377
  0.000  -0.000  15.384   0.000   0.000  24.524   0.000   0.000
 -0.037   0.061   0.000  15.382  -0.002   0.000  24.522  -0.004
 -0.094   0.157   0.000  -0.002  15.377   0.000  -0.004  24.513
  0.000  -0.000  -0.004   0.000   0.000  -0.008   0.000   0.000
  0.000  -0.000  -0.002   0.000   0.000  -0.004   0.000   0.000
  0.001  -0.002  -0.000  -0.002   0.003  -0.000  -0.003   0.005
 -0.002   0.004   0.000  -0.005  -0.001   0.000  -0.008  -0.003
 -0.004   0.007  -0.000   0.000  -0.005  -0.000   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.022   0.000   0.104   0.254   0.000  -0.024  -0.061   0.000   0.000  -0.001   0.025   0.012
 -0.022   0.013   0.000  -0.043  -0.102   0.000   0.012   0.027   0.000   0.000   0.001  -0.004  -0.003
  0.000   0.000   2.511   0.000   0.000  -0.750   0.000   0.000  -0.075   0.018   0.000   0.000   0.000
  0.104  -0.043   0.000   2.701   0.336   0.000  -0.825  -0.116   0.000   0.000  -0.038  -0.135  -0.068
  0.254  -0.102   0.000   0.336   2.928   0.000  -0.116  -0.860   0.000   0.000   0.022  -0.106  -0.098
  0.000   0.000  -0.750   0.000   0.000   0.246   0.000   0.000   0.022  -0.005   0.000   0.000   0.000
 -0.024   0.012   0.000  -0.825  -0.116   0.000   0.275   0.044   0.000   0.000   0.011   0.042   0.021
 -0.061   0.027   0.000  -0.116  -0.860   0.000   0.044   0.283   0.000   0.000  -0.007   0.036   0.033
  0.000   0.000  -0.075   0.000   0.000   0.022   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.018   0.000   0.000  -0.005   0.000   0.000  -0.016   0.036   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.038   0.022   0.000   0.011  -0.007   0.000   0.000   0.011   0.001  -0.000
  0.025  -0.004   0.000  -0.135  -0.106   0.000   0.042   0.036   0.000   0.000   0.001   0.034   0.016
  0.012  -0.003   0.000  -0.068  -0.098   0.000   0.021   0.033   0.000   0.000  -0.000   0.016   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0987: real time      0.0987
    FORLOC:  cpu time      0.0037: real time      0.0037
    FORNL :  cpu time      0.4827: real time      0.4831
    STRESS:  cpu time      0.9338: real time      0.9392
    FORCOR:  cpu time      0.0347: real time      0.0377
    FORHAR:  cpu time      0.0107: real time      0.0112
    MIXING:  cpu time      0.0008: real time      0.0008
    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    22.18944    22.18944    22.18944
  Ewald   15197.63176 19604.21108-19634.41974    -0.00000     0.00000   324.96817
  Hartree 16840.51835 20710.60748-16333.63375     0.00000    -0.00000   439.43040
  E(xc)    -614.67646  -613.65138  -618.83510    -0.00000     0.00000    -1.65394
  Local  -35057.76856-43314.07800 32929.13496     0.00000    -0.00000  -772.81801
  n-local  2287.86245  2290.14875  2310.29451    -0.00000    -0.00000     9.11360
  augment  -522.20740  -519.35168  -527.50085    -0.00000    -0.00000    -2.58828
  Kinetic  1847.85575  1817.09460  1850.37593    -0.00000     0.00000     3.49599
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.40534    -2.82970    -2.39459     0.00000     0.00000    -0.05208
  in kB       0.95996    -1.93290    -1.63569     0.00000     0.00000    -0.03558
  external pressure =       -0.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.305E+02 -.214E-13 -.185E+03   0.399E+02 0.106E-13 0.189E+03   -.928E+01 -.939E-23 -.369E+01   0.880E-03 0.770E-14 -.361E-02
   -.631E+02 -.557E-12 0.954E+02   0.653E+02 -.664E-14 -.106E+03   -.220E+01 -.176E-22 0.104E+02   -.780E-03 -.406E-14 0.111E-02
   0.827E+02 0.422E-12 0.342E+03   -.808E+02 -.635E-14 -.352E+03   -.222E+01 0.245E-22 0.108E+02   0.481E-03 -.180E-14 -.631E-03
   0.292E+02 0.943E-12 0.185E+03   -.385E+02 0.117E-13 -.189E+03   0.942E+01 -.172E-22 0.368E+01   -.692E-02 -.438E-14 -.230E-02
   -.820E+02 0.971E-13 -.340E+03   0.792E+02 -.503E-14 0.350E+03   0.280E+01 0.636E-22 -.106E+02   0.686E-02 0.128E-13 0.288E-02
   0.626E+02 -.220E-12 -.971E+02   -.646E+02 -.738E-14 0.108E+03   0.219E+01 0.252E-22 -.108E+02   -.385E-02 -.148E-14 -.606E-02
   0.186E+03 0.592E-12 -.210E+03   -.190E+03 -.836E-14 0.199E+03   0.401E+01 0.140E-23 0.114E+02   -.850E-03 -.184E-14 -.406E-02
   -.139E+02 -.184E-12 -.358E+03   0.210E+02 0.728E-14 0.367E+03   -.721E+01 -.132E-22 -.967E+01   -.959E-03 0.501E-14 -.152E-02
   0.477E+02 -.108E-12 0.957E+01   -.399E+02 -.200E-14 -.124E+01   -.830E+01 0.100E-23 -.808E+01   0.303E-02 -.364E-14 -.421E-02
   -.188E+03 0.856E-13 0.207E+03   0.193E+03 -.158E-13 -.197E+03   -.422E+01 -.260E-24 -.113E+02   -.339E-02 0.548E-14 -.136E-03
   -.422E+02 -.422E-12 -.110E+02   0.338E+02 0.486E-14 0.314E+01   0.845E+01 0.639E-23 0.789E+01   0.117E-01 0.190E-14 -.377E-02
   0.121E+02 -.233E-12 0.361E+03   -.184E+02 -.629E-14 -.370E+03   0.703E+01 -.923E-22 0.968E+01   -.492E-02 -.192E-14 -.829E-03
   0.225E+03 0.197E-12 -.438E+03   -.227E+03 -.808E-15 0.443E+03   0.167E+01 -.362E-22 -.502E+01   -.141E-01 -.153E-14 0.977E-02
   0.143E+03 -.164E-12 -.292E+02   -.147E+03 -.127E-14 0.282E+02   0.359E+01 0.103E-22 0.951E+00   0.233E-02 0.110E-13 -.173E-01
   0.511E+02 -.243E-13 -.390E+03   -.560E+02 0.922E-15 0.390E+03   0.495E+01 0.399E-22 0.623E+00   -.144E-01 -.941E-14 0.795E-02
   0.172E+03 -.495E-12 0.209E+03   -.177E+03 0.682E-14 -.212E+03   0.492E+01 0.434E-22 0.229E+01   0.329E-02 0.191E-13 -.752E-02
   -.440E+02 0.101E-11 -.394E+03   0.430E+02 -.981E-14 0.398E+03   0.960E+00 -.183E-23 -.363E+01   -.271E-03 -.239E-13 -.160E-01
   0.774E+02 -.111E-11 -.887E+02   -.784E+02 0.657E-16 0.924E+02   0.104E+01 -.157E-24 -.397E+01   0.189E-03 -.810E-15 -.310E-02
   -.223E+03 -.539E-12 0.439E+03   0.224E+03 0.104E-13 -.444E+03   -.151E+01 -.110E-22 0.553E+01   -.176E-02 0.256E-14 -.358E-02
   -.142E+03 -.436E-13 0.289E+02   0.146E+03 -.806E-15 -.279E+02   -.360E+01 0.120E-22 -.994E+00   -.130E-01 -.225E-13 0.346E-02
   -.171E+03 0.885E-13 -.211E+03   0.176E+03 -.148E-14 0.213E+03   -.466E+01 0.473E-22 -.232E+01   0.240E-01 0.126E-14 0.103E-02
   -.482E+02 0.388E-13 0.388E+03   0.530E+02 0.114E-13 -.387E+03   -.532E+01 0.193E-22 -.972E+00   -.935E-02 0.282E-14 -.264E-02
   -.796E+02 0.518E-13 0.901E+02   0.805E+02 0.319E-14 -.939E+02   -.821E+00 0.183E-23 0.380E+01   -.440E-02 0.615E-14 -.784E-02
   0.429E+02 0.366E-13 0.393E+03   -.418E+02 0.486E-14 -.396E+03   -.111E+01 0.408E-22 0.389E+01   -.165E-02 0.134E-14 -.154E-02
   -.189E+03 0.622E-12 -.394E+03   0.193E+03 -.903E-15 0.397E+03   -.345E+01 0.161E-22 -.329E+01   0.105E-01 -.381E-13 0.940E-02
   0.410E+02 0.897E-13 -.303E+02   -.374E+02 0.615E-14 0.335E+02   -.369E+01 -.474E-23 -.326E+01   -.644E-02 0.136E-14 -.953E-02
   -.582E+02 -.680E-13 0.440E+03   0.575E+02 -.959E-14 -.445E+03   0.778E+00 -.495E-22 0.488E+01   -.890E-02 0.510E-14 -.241E-02
   -.410E+02 -.134E-12 0.331E+02   0.376E+02 0.142E-14 -.363E+02   0.331E+01 0.108E-22 0.328E+01   -.236E-02 0.556E-14 -.147E-01
   0.189E+03 0.308E-13 0.396E+03   -.192E+03 0.326E-14 -.400E+03   0.364E+01 -.250E-23 0.315E+01   0.740E-03 0.112E-14 -.185E-02
   0.551E+02 -.488E-12 -.440E+03   -.542E+02 -.630E-14 0.445E+03   -.963E+00 -.130E-22 -.471E+01   0.805E-02 -.122E-13 0.464E-02
 -----------------------------------------------------------------------------------------------
   -.161E+00 -.508E-12 0.892E-01   0.639E-13 -.586E-14 0.398E-12   0.188E+00 0.952E-22 -.742E-02   -.263E-01 -.374E-13 -.749E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.70662     -0.00000      5.98268         0.087908      0.000000      0.068158
     13.99767      1.92970      5.74138         0.006835     -0.000000     -0.192587
     23.95766      1.92970      0.31466        -0.272317      0.000000      0.337122
      6.74924      1.92970      2.66556         0.097938     -0.000000     -0.025350
     16.30685      0.00000      8.32846         0.008023      0.000000     -0.106596
      0.46960      0.00000      2.95473         0.151392     -0.000000     -0.263637
      4.19674      1.92970      6.57164        -0.019757     -0.000000      0.118302
     11.60717     -0.00000      8.36130        -0.067374      0.000000     -0.076540
     21.58880      0.00000      2.99462        -0.465903     -0.000000      0.251860
     10.28747      0.00000      2.14245         0.006974      0.000000     -0.765571
     18.69087      1.92970      5.63187         0.018159      0.000000      0.009393
      2.83872      1.92970      0.27477         0.639587      0.000000      0.317014
      3.54054     -0.00000      8.06594        -0.101426      0.000000     -0.048004
      5.75393     -0.00000      4.50318        -0.136770     -0.000000     -0.090477
      9.99714      1.92970      8.08470         0.010780      0.000000      0.085446
     19.93103      1.92970      2.66013         0.199235     -0.000000      0.037346
     14.17087      1.92970      8.16149         0.020675     -0.000000      0.206697
     24.11857      1.92970      2.79232         0.072053      0.000000     -0.269875
     10.91180      1.92970      0.57055        -0.026412      0.000000      0.580771
      8.71704      1.92970      4.15609         0.013740      0.000000      0.003651
     20.29613      0.00000      6.00660         0.112818      0.000000      0.009080
      4.49623      0.00000      0.60926        -0.515011      0.000000     -0.252934
     16.09477     -0.00000      5.87768         0.081963      0.000000      0.042234
      0.30895      0.00000      0.47684        -0.053480      0.000000      0.274631
     18.13258      1.92970      8.16942         0.101419     -0.000000     -0.105455
      2.34131      1.92970      2.75597        -0.101959      0.000000     -0.041835
      7.93714      0.00000      1.20531         0.106338      0.000000      0.135144
     12.13922     -0.00000      5.89578        -0.083579      0.000000      0.001112
     22.08595      0.00000      0.51342         0.138452      0.000000     -0.263628
      6.54129      1.92970      7.45655        -0.030303      0.000000      0.024530
 -----------------------------------------------------------------------------------
    total drift:                                0.000260     -0.000000      0.006832


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.19374088 eV

  energy  without entropy=     -130.21712473  energy(sigma->0) =     -130.20153550
 
 d Force = 0.6084140E-02[-0.392E-03, 0.126E-01]  d Energy = 0.5993971E-02 0.902E-04
 d Force = 0.9452015E+01[ 0.944E+01, 0.947E+01]  d Ewald  = 0.9452154E+01-0.139E-03


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


    POTLOK:  cpu time      0.0355: real time      0.0355


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


 stress matrix after NEB project (eV)
      1.40534      0.00000     -0.05208
      0.00000     -2.82970      0.00000
     -0.05208      0.00000     -2.39459
  FORCES: max atom, RMS     0.207728    0.087105
  FORCE total and by dimension    0.477093    0.206697
  Stress total and by dimension    3.965059    2.829704


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


    WAVPRE:  cpu time      0.0089: real time      0.0180
    FEWALD:  cpu time      0.0005: real time      0.0008
    ORTHCH:  cpu time      0.1499: real time      0.1502
     LOOP+:  cpu time     17.5716: real time     17.6931


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


    POTLOK:  cpu time      0.0338: real time      0.0338
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.7333: real time      1.7493
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0966: real time      0.0966
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8670: real time      1.8830

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3094619E-02  (-0.2020350E-01)
 number of electron     167.9999924 magnetization 
 augmentation part      -24.6574019 magnetization 

 Broyden mixing:
  rms(total) = 0.25114E-01    rms(broyden)= 0.25113E-01
  rms(prec ) = 0.25381E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15161.75888064
  -Hartree energ DENC   =    -21212.04805515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.19785884
  PAW double counting   =     12773.26981020   -12070.87416519
  entropy T*S    EENTRO =         0.02346713
  eigenvalues    EBANDS =     -1257.48360614
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19683502 eV

  energy without entropy =     -130.22030214  energy(sigma->0) =     -130.20465739


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




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


    POTLOK:  cpu time      0.0360: real time      0.0445
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9468: real time      1.9480
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0966: real time      0.0967
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0830: real time      2.0927

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1347326E-02  (-0.1634893E-02)
 number of electron     167.9999924 magnetization 
 augmentation part      -24.6587754 magnetization 

 Broyden mixing:
  rms(total) = 0.11053E-01    rms(broyden)= 0.11051E-01
  rms(prec ) = 0.11299E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7230
  0.7230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15161.75888064
  -Hartree energ DENC   =    -21211.99110723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.20184352
  PAW double counting   =     12771.53186250   -12069.13497988
  entropy T*S    EENTRO =         0.02356217
  eigenvalues    EBANDS =     -1257.53924936
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19818234 eV

  energy without entropy =     -130.22174451  energy(sigma->0) =     -130.20603640


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




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0372: real time      0.0463
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      1.9634: real time      1.9646
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0972: real time      0.0972
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.1020: real time      2.1123

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.5114897E-04  (-0.5213758E-04)
 number of electron     167.9999924 magnetization 
 augmentation part      -24.6588043 magnetization 

 Broyden mixing:
  rms(total) = 0.83681E-02    rms(broyden)= 0.83680E-02
  rms(prec ) = 0.84882E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  0.7884  0.7884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15161.75888064
  -Hartree energ DENC   =    -21211.94190841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.20042433
  PAW double counting   =     12770.61734105   -12068.22028432
  entropy T*S    EENTRO =         0.02357786
  eigenvalues    EBANDS =     -1257.59000602
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19813119 eV

  energy without entropy =     -130.22170905  energy(sigma->0) =     -130.20599048


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0358: real time      0.0450
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9408: real time      1.9490
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0969: real time      0.0969
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0769: real time      2.0943

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.2035771E-04  (-0.7556495E-05)
 number of electron     167.9999924 magnetization 
 augmentation part      -24.6587953 magnetization 

 Broyden mixing:
  rms(total) = 0.55807E-02    rms(broyden)= 0.55807E-02
  rms(prec ) = 0.56592E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0474
  0.7883  1.1770  1.1770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15161.75888064
  -Hartree energ DENC   =    -21211.91445516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.20050418
  PAW double counting   =     12769.87937964   -12067.48190060
  entropy T*S    EENTRO =         0.02362463
  eigenvalues    EBANDS =     -1257.61782814
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19811083 eV

  energy without entropy =     -130.22173546  energy(sigma->0) =     -130.20598571


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0340: real time      0.0458
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.4780: real time      1.5008
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5146: real time      1.5491

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.9497631E-05  (-0.2291926E-05)
 number of electron     167.9999924 magnetization 
 augmentation part      -24.6587953 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15161.75888064
  -Hartree energ DENC   =    -21211.87320567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.20164898
  PAW double counting   =     12768.76111239   -12066.36293604
  entropy T*S    EENTRO =         0.02370386
  eigenvalues    EBANDS =     -1257.65869989
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19810134 eV

  energy without entropy =     -130.22180520  energy(sigma->0) =     -130.20600262


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5343       2 -95.4071       3 -95.7011       4 -94.5417       5 -95.4323
       6 -95.6976       7 -94.3644       8 -95.2695       9 -95.4505      10 -94.3750
      11 -95.3952      12 -95.4662      13 -92.1275      14 -92.5385      15 -93.0657
      16 -93.3007      17 -93.3899      18 -93.6954      19 -92.0345      20 -92.5586
      21 -93.2630      22 -93.1850      23 -93.4337      24 -93.7155      25 -93.4766
      26 -93.7217      27 -92.6092      28 -93.5275      29 -93.6333      30 -92.6269
 
 
 
 E-fermi :  -1.5047     XC(G=0):  -3.5761     alpha+bet : -3.4022

 Fermi energy:        -1.5046656784

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5922      2.00000
      2     -16.4108      2.00000
      3     -15.9537      2.00000
      4     -15.8168      2.00000
      5     -15.5406      2.00000
      6     -15.3689      2.00000
      7     -15.2103      2.00000
      8     -14.8839      2.00000
      9     -14.8402      2.00000
     10     -14.6778      2.00000
     11     -14.5941      2.00000
     12     -14.5062      2.00000
     13     -14.3947      2.00000
     14     -14.3089      2.00000
     15     -14.2400      2.00000
     16     -13.6802      2.00000
     17     -13.4531      2.00000
     18     -13.4148      2.00000
     19     -11.3635      2.00000
     20     -11.1206      2.00000
     21     -10.9395      2.00000
     22     -10.6269      2.00000
     23     -10.3193      2.00000
     24     -10.0589      2.00000
     25      -9.8465      2.00000
     26      -9.6869      2.00000
     27      -9.1391      2.00000
     28      -8.9245      2.00000
     29      -8.8844      2.00000
     30      -7.9815      2.00000
     31      -6.9846      2.00000
     32      -6.7677      2.00000
     33      -6.4960      2.00000
     34      -6.2813      2.00000
     35      -6.1840      2.00000
     36      -6.0438      2.00000
     37      -5.9450      2.00000
     38      -5.7626      2.00000
     39      -5.6055      2.00000
     40      -5.4669      2.00000
     41      -5.4338      2.00000
     42      -5.3011      2.00000
     43      -5.1661      2.00000
     44      -5.1624      2.00000
     45      -5.0743      2.00000
     46      -4.9057      2.00000
     47      -4.8630      2.00000
     48      -4.7088      2.00000
     49      -4.6998      2.00000
     50      -4.6693      2.00000
     51      -4.5680      2.00000
     52      -4.4418      2.00000
     53      -4.4300      2.00000
     54      -4.3779      2.00000
     55      -4.3097      2.00000
     56      -4.2099      2.00000
     57      -4.1766      2.00000
     58      -3.9999      2.00000
     59      -3.8765      2.00000
     60      -3.8460      2.00000
     61      -3.7526      2.00000
     62      -3.7130      2.00000
     63      -3.7028      2.00000
     64      -3.6559      2.00000
     65      -3.5795      2.00000
     66      -3.5700      2.00000
     67      -3.4134      2.00000
     68      -3.3910      2.00000
     69      -3.3276      2.00000
     70      -3.2162      2.00000
     71      -3.1587      2.00000
     72      -3.0554      2.00000
     73      -2.9443      2.00000
     74      -2.8427      2.00000
     75      -2.8381      2.00000
     76      -2.6740      2.00000
     77      -2.6668      2.00000
     78      -2.6361      2.00000
     79      -2.5638      2.00000
     80      -2.5214      2.00000
     81      -2.2717      2.00000
     82      -2.0176      2.00173
     83      -1.6914      2.03357
     84      -1.6084      1.76028
     85      -1.2424     -0.06886
     86      -1.1327     -0.02447
     87      -0.9023     -0.00017
     88      -0.8749     -0.00008
     89      -0.6279     -0.00000
     90      -0.5198     -0.00000
     91      -0.4356     -0.00000
     92      -0.2267     -0.00000
     93      -0.1424     -0.00000
     94       0.0463     -0.00000
     95       0.1093     -0.00000
     96       0.1562     -0.00000
     97       0.2088     -0.00000
     98       0.4078     -0.00000
     99       0.4702     -0.00000
    100       0.5378     -0.00000
    101       0.5391     -0.00000
    102       0.7287     -0.00000
    103       0.8107     -0.00000
    104       0.9245     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.5055      2.00000
      2     -16.3237      2.00000
      3     -15.8726      2.00000
      4     -15.7349      2.00000
      5     -15.4541      2.00000
      6     -15.2931      2.00000
      7     -15.1395      2.00000
      8     -14.8062      2.00000
      9     -14.7735      2.00000
     10     -14.6115      2.00000
     11     -14.5728      2.00000
     12     -14.4640      2.00000
     13     -14.3558      2.00000
     14     -14.2976      2.00000
     15     -14.1694      2.00000
     16     -13.6128      2.00000
     17     -13.4386      2.00000
     18     -13.3682      2.00000
     19     -11.4169      2.00000
     20     -11.1722      2.00000
     21     -10.9454      2.00000
     22     -10.6433      2.00000
     23     -10.3614      2.00000
     24     -10.1072      2.00000
     25      -9.8876      2.00000
     26      -9.7171      2.00000
     27      -9.2758      2.00000
     28      -9.0543      2.00000
     29      -8.9502      2.00000
     30      -8.1291      2.00000
     31      -6.9204      2.00000
     32      -6.7116      2.00000
     33      -6.5055      2.00000
     34      -6.4618      2.00000
     35      -6.3362      2.00000
     36      -6.1814      2.00000
     37      -6.1050      2.00000
     38      -5.9529      2.00000
     39      -5.9157      2.00000
     40      -5.6445      2.00000
     41      -5.6204      2.00000
     42      -5.4759      2.00000
     43      -5.4698      2.00000
     44      -5.3976      2.00000
     45      -5.3121      2.00000
     46      -5.1247      2.00000
     47      -5.1066      2.00000
     48      -4.9421      2.00000
     49      -4.9254      2.00000
     50      -4.8510      2.00000
     51      -4.6220      2.00000
     52      -4.5896      2.00000
     53      -4.5150      2.00000
     54      -4.5048      2.00000
     55      -4.4280      2.00000
     56      -4.4081      2.00000
     57      -4.2913      2.00000
     58      -4.1891      2.00000
     59      -4.1012      2.00000
     60      -4.0021      2.00000
     61      -3.9479      2.00000
     62      -3.8653      2.00000
     63      -3.7887      2.00000
     64      -3.7260      2.00000
     65      -3.5620      2.00000
     66      -3.5351      2.00000
     67      -3.4224      2.00000
     68      -3.3752      2.00000
     69      -3.1987      2.00000
     70      -3.1396      2.00000
     71      -3.1091      2.00000
     72      -3.0515      2.00000
     73      -2.9474      2.00000
     74      -2.8842      2.00000
     75      -2.8401      2.00000
     76      -2.8110      2.00000
     77      -2.7591      2.00000
     78      -2.6711      2.00000
     79      -2.5608      2.00000
     80      -2.4662      2.00000
     81      -1.9963      2.00279
     82      -1.9375      2.00908
     83      -1.7051      2.05068
     84      -1.6881      2.02850
     85      -1.1340     -0.02494
     86      -0.7754     -0.00000
     87      -0.5747     -0.00000
     88      -0.4643     -0.00000
     89      -0.3282     -0.00000
     90      -0.2905     -0.00000
     91      -0.2262     -0.00000
     92      -0.1351     -0.00000
     93       0.0125     -0.00000
     94       0.0946     -0.00000
     95       0.1414     -0.00000
     96       0.2930     -0.00000
     97       0.3130     -0.00000
     98       0.4262     -0.00000
     99       0.6288     -0.00000
    100       0.6350     -0.00000
    101       0.7502     -0.00000
    102       0.7817     -0.00000
    103       0.8426     -0.00000
    104       0.9570     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2534      2.00000
      2     -16.0699      2.00000
      3     -15.6419      2.00000
      4     -15.5007      2.00000
      5     -15.2039      2.00000
      6     -15.0847      2.00000
      7     -14.9479      2.00000
      8     -14.6091      2.00000
      9     -14.5891      2.00000
     10     -14.5515      2.00000
     11     -14.4178      2.00000
     12     -14.3504      2.00000
     13     -14.2933      2.00000
     14     -14.2578      2.00000
     15     -13.9812      2.00000
     16     -13.4608      2.00000
     17     -13.4065      2.00000
     18     -13.2368      2.00000
     19     -11.5587      2.00000
     20     -11.3115      2.00000
     21     -10.9977      2.00000
     22     -10.7341      2.00000
     23     -10.4791      2.00000
     24     -10.2832      2.00000
     25     -10.0799      2.00000
     26      -9.8140      2.00000
     27      -9.7002      2.00000
     28      -9.4916      2.00000
     29      -9.1493      2.00000
     30      -8.5776      2.00000
     31      -7.1097      2.00000
     32      -6.9743      2.00000
     33      -6.8878      2.00000
     34      -6.6801      2.00000
     35      -6.6776      2.00000
     36      -6.4884      2.00000
     37      -6.2629      2.00000
     38      -6.1722      2.00000
     39      -6.0912      2.00000
     40      -5.9928      2.00000
     41      -5.9366      2.00000
     42      -5.8202      2.00000
     43      -5.7813      2.00000
     44      -5.7566      2.00000
     45      -5.6524      2.00000
     46      -5.5254      2.00000
     47      -5.4011      2.00000
     48      -5.3343      2.00000
     49      -5.2867      2.00000
     50      -5.1663      2.00000
     51      -5.0336      2.00000
     52      -4.9524      2.00000
     53      -4.7613      2.00000
     54      -4.7233      2.00000
     55      -4.6454      2.00000
     56      -4.5438      2.00000
     57      -4.5003      2.00000
     58      -4.4366      2.00000
     59      -4.2975      2.00000
     60      -4.2270      2.00000
     61      -4.1115      2.00000
     62      -4.0415      2.00000
     63      -3.9796      2.00000
     64      -3.8318      2.00000
     65      -3.6401      2.00000
     66      -3.5814      2.00000
     67      -3.4156      2.00000
     68      -3.3979      2.00000
     69      -3.3402      2.00000
     70      -3.3185      2.00000
     71      -3.2095      2.00000
     72      -3.1474      2.00000
     73      -3.0598      2.00000
     74      -3.0169      2.00000
     75      -3.0016      2.00000
     76      -2.9392      2.00000
     77      -2.8627      2.00000
     78      -2.8184      2.00000
     79      -2.6733      2.00000
     80      -2.3242      2.00000
     81      -2.2215      2.00000
     82      -2.1239      2.00011
     83      -1.8645      2.02891
     84      -1.8491      2.03519
     85      -0.8929     -0.00013
     86      -0.5537     -0.00000
     87      -0.3994     -0.00000
     88      -0.3071     -0.00000
     89      -0.1008     -0.00000
     90      -0.0777     -0.00000
     91       0.0758     -0.00000
     92       0.1804     -0.00000
     93       0.3941     -0.00000
     94       0.4528     -0.00000
     95       0.5342     -0.00000
     96       0.6091     -0.00000
     97       0.6699     -0.00000
     98       0.7192     -0.00000
     99       0.8623     -0.00000
    100       0.8918     -0.00000
    101       0.9597     -0.00000
    102       1.0215     -0.00000
    103       1.0851     -0.00000
    104       1.1996     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8626      2.00000
      2     -15.6759      2.00000
      3     -15.3071      2.00000
      4     -15.1556      2.00000
      5     -14.8621      2.00000
      6     -14.7890      2.00000
      7     -14.7065      2.00000
      8     -14.6530      2.00000
      9     -14.4438      2.00000
     10     -14.3768      2.00000
     11     -14.2862      2.00000
     12     -14.1943      2.00000
     13     -14.1734      2.00000
     14     -14.1281      2.00000
     15     -13.7670      2.00000
     16     -13.5440      2.00000
     17     -13.2196      2.00000
     18     -13.0425      2.00000
     19     -11.6644      2.00000
     20     -11.4284      2.00000
     21     -11.1261      2.00000
     22     -10.9390      2.00000
     23     -10.6325      2.00000
     24     -10.5513      2.00000
     25     -10.4806      2.00000
     26     -10.3443      2.00000
     27     -10.1453      2.00000
     28      -9.9890      2.00000
     29      -9.5228      2.00000
     30      -9.2372      2.00000
     31      -7.5053      2.00000
     32      -7.4121      2.00000
     33      -7.3138      2.00000
     34      -7.1758      2.00000
     35      -6.4841      2.00000
     36      -6.4220      2.00000
     37      -6.3921      2.00000
     38      -6.3621      2.00000
     39      -6.3354      2.00000
     40      -6.2696      2.00000
     41      -6.2358      2.00000
     42      -6.1466      2.00000
     43      -5.9642      2.00000
     44      -5.8513      2.00000
     45      -5.7817      2.00000
     46      -5.6740      2.00000
     47      -5.6023      2.00000
     48      -5.4311      2.00000
     49      -5.3034      2.00000
     50      -5.2837      2.00000
     51      -5.1672      2.00000
     52      -5.0665      2.00000
     53      -4.9492      2.00000
     54      -4.9036      2.00000
     55      -4.8209      2.00000
     56      -4.7734      2.00000
     57      -4.6532      2.00000
     58      -4.6494      2.00000
     59      -4.5354      2.00000
     60      -4.4828      2.00000
     61      -4.3564      2.00000
     62      -4.2566      2.00000
     63      -3.9699      2.00000
     64      -3.9155      2.00000
     65      -3.8645      2.00000
     66      -3.8053      2.00000
     67      -3.7665      2.00000
     68      -3.6600      2.00000
     69      -3.5916      2.00000
     70      -3.5438      2.00000
     71      -3.4483      2.00000
     72      -3.3189      2.00000
     73      -3.2856      2.00000
     74      -3.2469      2.00000
     75      -3.1512      2.00000
     76      -3.0623      2.00000
     77      -2.9740      2.00000
     78      -2.9283      2.00000
     79      -2.7956      2.00000
     80      -2.6403      2.00000
     81      -2.4689      2.00000
     82      -2.1967      2.00001
     83      -2.1242      2.00011
     84      -1.9297      2.01045
     85      -0.5956     -0.00000
     86      -0.3941     -0.00000
     87      -0.3144     -0.00000
     88      -0.2501     -0.00000
     89      -0.0400     -0.00000
     90      -0.0062     -0.00000
     91       0.0506     -0.00000
     92       0.2495     -0.00000
     93       0.4995     -0.00000
     94       0.5837     -0.00000
     95       0.6987     -0.00000
     96       0.7921     -0.00000
     97       0.8328     -0.00000
     98       0.8684     -0.00000
     99       0.9423     -0.00000
    100       1.0031     -0.00000
    101       1.1152     -0.00000
    102       1.1175     -0.00000
    103       1.2183     -0.00000
    104       1.3890     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3909      2.00000
      2     -15.1981      2.00000
      3     -14.9689      2.00000
      4     -14.9414      2.00000
      5     -14.7975      2.00000
      6     -14.7654      2.00000
      7     -14.7405      2.00000
      8     -14.5693      2.00000
      9     -14.3310      2.00000
     10     -14.2629      2.00000
     11     -14.1601      2.00000
     12     -14.0743      2.00000
     13     -14.0169      2.00000
     14     -13.8807      2.00000
     15     -13.8374      2.00000
     16     -13.6965      2.00000
     17     -13.0724      2.00000
     18     -12.8767      2.00000
     19     -11.5119      2.00000
     20     -11.3326      2.00000
     21     -11.1882      2.00000
     22     -11.1204      2.00000
     23     -11.0249      2.00000
     24     -10.9866      2.00000
     25     -10.8838      2.00000
     26     -10.7715      2.00000
     27     -10.4097      2.00000
     28     -10.1286      2.00000
     29      -9.9106      2.00000
     30      -9.8910      2.00000
     31      -7.6816      2.00000
     32      -7.6605      2.00000
     33      -7.4498      2.00000
     34      -7.4183      2.00000
     35      -6.5947      2.00000
     36      -6.5762      2.00000
     37      -6.4798      2.00000
     38      -6.3751      2.00000
     39      -6.3152      2.00000
     40      -6.2388      2.00000
     41      -6.2072      2.00000
     42      -6.0650      2.00000
     43      -6.0176      2.00000
     44      -5.8737      2.00000
     45      -5.8311      2.00000
     46      -5.7380      2.00000
     47      -5.5341      2.00000
     48      -5.4770      2.00000
     49      -5.3886      2.00000
     50      -5.2426      2.00000
     51      -5.1969      2.00000
     52      -5.1747      2.00000
     53      -5.0958      2.00000
     54      -5.0637      2.00000
     55      -4.9420      2.00000
     56      -4.9016      2.00000
     57      -4.8591      2.00000
     58      -4.7759      2.00000
     59      -4.6611      2.00000
     60      -4.5736      2.00000
     61      -4.5191      2.00000
     62      -4.3342      2.00000
     63      -4.2236      2.00000
     64      -4.1481      2.00000
     65      -3.9703      2.00000
     66      -3.9477      2.00000
     67      -3.8484      2.00000
     68      -3.7907      2.00000
     69      -3.7357      2.00000
     70      -3.6294      2.00000
     71      -3.6118      2.00000
     72      -3.5921      2.00000
     73      -3.5522      2.00000
     74      -3.4999      2.00000
     75      -3.1869      2.00000
     76      -3.0785      2.00000
     77      -2.9814      2.00000
     78      -2.9260      2.00000
     79      -2.8449      2.00000
     80      -2.8101      2.00000
     81      -2.6547      2.00000
     82      -2.5115      2.00000
     83      -2.0560      2.00068
     84      -1.9472      2.00758
     85      -0.4241     -0.00000
     86      -0.2999     -0.00000
     87      -0.1587     -0.00000
     88      -0.0719     -0.00000
     89      -0.0003     -0.00000
     90       0.1640     -0.00000
     91       0.2153     -0.00000
     92       0.2691     -0.00000
     93       0.4668     -0.00000
     94       0.5520     -0.00000
     95       0.6173     -0.00000
     96       0.6951     -0.00000
     97       0.7812     -0.00000
     98       0.8122     -0.00000
     99       0.8951     -0.00000
    100       0.9195     -0.00000
    101       1.0208     -0.00000
    102       1.1035     -0.00000
    103       1.2019     -0.00000
    104       1.2203     -0.00000


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


 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
 42.391 -71.790  -0.000  -0.023  -0.058  -0.000  -0.037  -0.094
-71.790 124.076   0.000   0.038   0.097   0.000   0.061   0.156
 -0.000   0.000   9.654   0.000   0.000  15.384   0.000   0.000
 -0.023   0.038   0.000   9.653  -0.001   0.000  15.382  -0.002
 -0.058   0.097   0.000  -0.001   9.649   0.000  -0.002  15.377
 -0.000   0.000  15.384   0.000   0.000  24.524   0.000   0.000
 -0.037   0.061   0.000  15.382  -0.002   0.000  24.522  -0.004
 -0.094   0.156   0.000  -0.002  15.377   0.000  -0.004  24.513
  0.000  -0.000  -0.004   0.000  -0.000  -0.008   0.000  -0.000
  0.000  -0.000  -0.002  -0.000   0.000  -0.004  -0.000   0.000
  0.001  -0.002   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.002   0.004   0.000  -0.005  -0.001   0.000  -0.008  -0.003
 -0.004   0.007  -0.000   0.000  -0.005  -0.000   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.022   0.000   0.105   0.256   0.000  -0.025  -0.062   0.000   0.000  -0.001   0.024   0.012
 -0.022   0.013   0.000  -0.043  -0.101   0.000   0.012   0.027   0.000   0.000   0.001  -0.004  -0.003
  0.000   0.000   2.509   0.000   0.000  -0.749   0.000   0.000  -0.075   0.017   0.000   0.000   0.000
  0.105  -0.043   0.000   2.696   0.331   0.000  -0.823  -0.114   0.000   0.000  -0.037  -0.134  -0.067
  0.256  -0.101   0.000   0.331   2.916   0.000  -0.113  -0.855   0.000   0.000   0.022  -0.105  -0.097
  0.000   0.000  -0.749   0.000   0.000   0.246   0.000   0.000   0.022  -0.005   0.000   0.000   0.000
 -0.025   0.012   0.000  -0.823  -0.113   0.000   0.275   0.043   0.000   0.000   0.011   0.042   0.021
 -0.062   0.027   0.000  -0.114  -0.855   0.000   0.043   0.281   0.000   0.000  -0.007   0.036   0.032
  0.000   0.000  -0.075   0.000   0.000   0.022   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.017   0.000   0.000  -0.005   0.000   0.000  -0.016   0.036   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.037   0.022   0.000   0.011  -0.007   0.000   0.000   0.011   0.001  -0.000
  0.024  -0.004   0.000  -0.134  -0.105   0.000   0.042   0.036   0.000   0.000   0.001   0.034   0.016
  0.012  -0.003   0.000  -0.067  -0.097   0.000   0.021   0.032   0.000   0.000  -0.000   0.016   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0997: real time      0.0997
    FORLOC:  cpu time      0.0038: real time      0.0038
    FORNL :  cpu time      0.4803: real time      0.4806
    STRESS:  cpu time      0.9259: real time      0.9264
    FORCOR:  cpu time      0.0351: real time      0.0351
    FORHAR:  cpu time      0.0111: real time      0.0111
    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    22.18944    22.18944    22.18944
  Ewald   15196.37133 19597.63390-19632.26345    -0.00000    -0.00000   322.89628
  Hartree 16838.77830 20704.35973-16331.55698     0.00000    -0.00000   437.75791
  E(xc)    -614.64866  -613.62657  -618.80286     0.00000     0.00000    -1.65158
  Local  -35054.68620-43301.21003 32924.94114     0.00000    -0.00000  -769.11402
  n-local  2287.82692  2290.11197  2310.21181    -0.00000     0.00000     9.08019
  augment  -522.22163  -519.37605  -527.51460    -0.00000     0.00000    -2.58664
  Kinetic  1847.71653  1817.05850  1850.31373    -0.00000     0.00000     3.52206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.32603    -2.85910    -2.48176     0.00000     0.00000    -0.09580
  in kB       0.90578    -1.95298    -1.69523     0.00000     0.00000    -0.06544
  external pressure =       -0.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.304E+02 0.357E-12 -.185E+03   0.397E+02 0.107E-13 0.188E+03   -.928E+01 -.194E-22 -.371E+01   0.379E-02 -.313E-13 -.371E-02
   -.632E+02 0.191E-12 0.950E+02   0.654E+02 0.491E-14 -.106E+03   -.221E+01 0.173E-22 0.104E+02   -.164E-02 0.185E-13 0.248E-03
   0.827E+02 0.680E-12 0.342E+03   -.808E+02 -.623E-14 -.352E+03   -.222E+01 -.157E-22 0.108E+02   -.755E-03 -.144E-14 -.276E-03
   0.290E+02 0.748E-12 0.185E+03   -.383E+02 0.168E-14 -.189E+03   0.940E+01 -.130E-22 0.370E+01   0.260E-02 0.160E-13 0.542E-03
   -.817E+02 0.229E-12 -.340E+03   0.789E+02 0.478E-14 0.350E+03   0.281E+01 0.784E-24 -.106E+02   0.439E-02 0.747E-14 -.650E-02
   0.625E+02 -.373E-13 -.971E+02   -.646E+02 -.768E-14 0.108E+03   0.219E+01 0.770E-23 -.108E+02   -.311E-02 0.666E-15 -.727E-02
   0.185E+03 -.113E-12 -.211E+03   -.189E+03 0.307E-14 0.199E+03   0.396E+01 0.436E-23 0.115E+02   0.101E-01 0.337E-13 -.303E-02
   -.142E+02 0.139E-12 -.357E+03   0.213E+02 -.377E-14 0.367E+03   -.724E+01 -.224E-23 -.965E+01   0.178E-02 -.114E-13 -.149E-01
   0.478E+02 -.990E-14 0.973E+01   -.400E+02 -.175E-14 -.140E+01   -.830E+01 -.115E-22 -.807E+01   -.460E-02 0.761E-14 -.419E-02
   -.188E+03 0.423E-13 0.207E+03   0.193E+03 -.799E-14 -.197E+03   -.420E+01 0.151E-22 -.113E+02   0.579E-03 -.200E-13 0.458E-02
   -.416E+02 0.397E-11 -.110E+02   0.332E+02 0.949E-14 0.318E+01   0.845E+01 0.115E-23 0.787E+01   0.160E-02 -.337E-13 -.957E-02
   0.120E+02 -.133E-12 0.361E+03   -.184E+02 -.789E-14 -.370E+03   0.703E+01 -.472E-22 0.968E+01   -.375E-02 -.351E-14 -.103E-02
   0.225E+03 -.242E-12 -.437E+03   -.226E+03 -.416E-15 0.442E+03   0.177E+01 -.108E-22 -.501E+01   0.288E-01 -.478E-13 -.590E-02
   0.143E+03 0.871E-13 -.294E+02   -.147E+03 -.428E-14 0.283E+02   0.362E+01 -.220E-22 0.100E+01   0.112E-01 -.780E-13 0.107E-01
   0.509E+02 0.530E-13 -.391E+03   -.559E+02 0.506E-15 0.390E+03   0.499E+01 -.252E-24 0.539E+00   0.961E-02 -.247E-13 -.250E-01
   0.173E+03 -.558E-12 0.210E+03   -.177E+03 0.398E-14 -.212E+03   0.491E+01 0.370E-23 0.230E+01   -.159E-02 -.455E-13 -.187E-02
   -.440E+02 -.506E-12 -.394E+03   0.431E+02 -.249E-14 0.398E+03   0.952E+00 -.110E-22 -.368E+01   -.125E-03 0.149E-12 -.199E-01
   0.774E+02 -.118E-11 -.886E+02   -.783E+02 -.866E-15 0.923E+02   0.103E+01 -.131E-23 -.397E+01   -.243E-02 -.396E-14 -.541E-02
   -.223E+03 -.636E-12 0.439E+03   0.225E+03 0.120E-13 -.444E+03   -.150E+01 -.114E-23 0.553E+01   0.105E-02 -.279E-14 0.174E-02
   -.143E+03 -.239E-12 0.287E+02   0.146E+03 -.538E-14 -.277E+02   -.357E+01 -.174E-23 -.994E+00   0.102E-01 0.107E-12 0.169E-02
   -.171E+03 0.202E-12 -.211E+03   0.176E+03 -.456E-14 0.213E+03   -.470E+01 0.580E-22 -.236E+01   -.174E-01 0.492E-13 -.111E-01
   -.483E+02 0.627E-13 0.388E+03   0.531E+02 0.127E-13 -.387E+03   -.533E+01 -.409E-23 -.974E+00   -.620E-02 0.178E-13 -.331E-02
   -.792E+02 0.484E-13 0.900E+02   0.801E+02 -.604E-14 -.938E+02   -.822E+00 0.334E-24 0.381E+01   0.644E-04 -.625E-14 -.305E-03
   0.428E+02 -.244E-13 0.393E+03   -.418E+02 0.538E-14 -.396E+03   -.111E+01 -.331E-23 0.389E+01   -.198E-02 0.226E-14 -.127E-02
   -.189E+03 0.200E-11 -.394E+03   0.192E+03 -.864E-14 0.397E+03   -.346E+01 -.999E-23 -.329E+01   -.689E-02 -.184E-12 0.105E-03
   0.409E+02 0.525E-13 -.303E+02   -.373E+02 0.342E-14 0.335E+02   -.369E+01 0.486E-23 -.326E+01   -.491E-02 0.968E-15 -.881E-02
   -.583E+02 -.480E-13 0.440E+03   0.577E+02 -.696E-14 -.445E+03   0.784E+00 0.161E-23 0.488E+01   0.825E-03 0.151E-13 0.145E-02
   -.413E+02 -.307E-13 0.330E+02   0.379E+02 0.495E-15 -.364E+02   0.333E+01 0.184E-22 0.332E+01   0.355E-02 -.965E-14 0.613E-02
   0.189E+03 -.145E-13 0.396E+03   -.192E+03 0.293E-14 -.400E+03   0.364E+01 0.178E-24 0.315E+01   -.211E-02 0.274E-15 0.101E-02
   0.551E+02 0.141E-12 -.440E+03   -.542E+02 -.701E-14 0.445E+03   -.988E+00 -.279E-23 -.472E+01   0.157E-02 0.238E-13 -.103E-01
 -----------------------------------------------------------------------------------------------
   -.279E+00 0.523E-11 0.166E+00   0.128E-12 -.586E-14 -.568E-13   0.245E+00 -.440E-22 -.462E-01   0.342E-01 -.551E-13 -.115E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.70614     -0.00000      5.98176         0.065707     -0.000000      0.059538
     13.99674      1.92970      5.74058         0.011814      0.000000     -0.147168
     23.95766      1.92970      0.31466        -0.270867      0.000000      0.337413
      6.74924      1.92970      2.66556         0.082396     -0.000000     -0.033150
     16.31114      0.00000      8.32610        -0.007843     -0.000000     -0.091337
      0.46960      0.00000      2.95473         0.154763      0.000000     -0.263365
      4.19741      1.92970      6.57526        -0.031933      0.000000      0.109022
     11.60634     -0.00000      8.35823        -0.065272      0.000000     -0.062084
     21.58880      0.00000      2.99462        -0.457937      0.000000      0.253591
     10.28747      0.00000      2.14245         0.004606      0.000000     -0.770029
     18.69546      1.92970      5.62827         0.025681     -0.000000      0.027296
      2.83872      1.92970      0.27477         0.641400      0.000000      0.316303
      3.53308     -0.00000      8.06626        -0.092639     -0.000000     -0.046036
      5.75194     -0.00000      4.49959        -0.119377      0.000000     -0.067487
      9.99452      1.92970      8.08946         0.013526      0.000000      0.077770
     19.93103      1.92970      2.66013         0.195534      0.000000      0.036999
     14.17123      1.92970      8.16419         0.021546      0.000000      0.162707
     24.11857      1.92970      2.79232         0.069146      0.000000     -0.269607
     10.91180      1.92970      0.57055        -0.025312     -0.000000      0.582891
      8.71491      1.92970      4.15707         0.026340      0.000000      0.006551
     20.30157      0.00000      6.00768         0.099001      0.000000     -0.000138
      4.49623      0.00000      0.60926        -0.515966      0.000000     -0.252798
     16.09560     -0.00000      5.87695         0.079845      0.000000      0.026371
      0.30895      0.00000      0.47684        -0.055849      0.000000      0.274495
     18.13544      1.92970      8.16768         0.108532     -0.000000     -0.117250
      2.34131      1.92970      2.75597        -0.103055      0.000000     -0.040679
      7.93714      0.00000      1.20531         0.112986      0.000000      0.135783
     12.13681     -0.00000      5.89302        -0.076606      0.000000     -0.004619
     22.08595      0.00000      0.51342         0.137168      0.000000     -0.265414
      6.54161      1.92970      7.45831        -0.027337      0.000000      0.024432
 -----------------------------------------------------------------------------------
    total drift:                                0.000998      0.000000      0.004776


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.19810134 eV

  energy  without entropy=     -130.22180520  energy(sigma->0) =     -130.20600262
 
 d Force = 0.4384984E-02[ 0.406E-02, 0.471E-02]  d Energy = 0.4360453E-02 0.245E-04
 d Force = 0.5681326E+01[ 0.568E+01, 0.568E+01]  d Ewald  = 0.5681329E+01-0.274E-05


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


    POTLOK:  cpu time      0.0357: real time      0.0357


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


 stress matrix after NEB project (eV)
      1.32603      0.00000     -0.09580
      0.00000     -2.85910      0.00000
     -0.09580      0.00000     -2.48176
  FORCES: max atom, RMS     0.164127    0.076056
  FORCE total and by dimension    0.416574    0.162707
  Stress total and by dimension    4.013765    2.859102
 Conjugate gradient step on ions:
 trial-energy change:   -0.004360  1 .order   -0.004385   -0.004709   -0.004061
  (g-gl).g = 0.112E-01      g.g   = 0.110E-01  gl.gl    = 0.763E-02
 g(Force)  = 0.110E-01   g(Stress)= 0.000E+00 ortho     =-0.165E-03
 gamma     =   1.47088
 trial     =   0.43851
 opt step  =   1.75406  (harmonic =   3.18936) maximal distance =0.02179513
 next E    =  -130.210864   (d E  =  -0.01712)


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


    WAVPRE:  cpu time      0.0083: real time      0.0200
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1436: real time      0.1436
     LOOP+:  cpu time     11.3925: real time     11.5043


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


    POTLOK:  cpu time      0.0334: real time      0.0339
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.6515: real time      1.6556
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7849: real time      1.7895

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.2197730E-02  (-0.1793868E+00)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6550505 magnetization 

 Broyden mixing:
  rms(total) = 0.73186E-01    rms(broyden)= 0.73183E-01
  rms(prec ) = 0.73988E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15144.72636125
  -Hartree energ DENC   =    -21195.18214035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.25045355
  PAW double counting   =     12767.44203119   -12065.04309983
  entropy T*S    EENTRO =         0.02382890
  eigenvalues    EBANDS =     -1257.26713307
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19591310 eV

  energy without entropy =     -130.21974201  energy(sigma->0) =     -130.20385607


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




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


    POTLOK:  cpu time      0.0353: real time      0.0467
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9921: real time      2.0005
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0967: real time      0.0968
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.1276: real time      2.1475

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1174270E-01  (-0.1431228E-01)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6606304 magnetization 

 Broyden mixing:
  rms(total) = 0.32286E-01    rms(broyden)= 0.32282E-01
  rms(prec ) = 0.33006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7241
  0.7241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15144.72636125
  -Hartree energ DENC   =    -21195.03287286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.26211978
  PAW double counting   =     12766.57454862   -12064.17156775
  entropy T*S    EENTRO =         0.02396996
  eigenvalues    EBANDS =     -1257.42066758
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20765580 eV

  energy without entropy =     -130.23162576  energy(sigma->0) =     -130.21564579


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




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0352: real time      0.0468
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9930: real time      1.9962
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0969: real time      0.0969
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1286: real time      2.1433

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.4464440E-03  (-0.4540870E-03)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6606540 magnetization 

 Broyden mixing:
  rms(total) = 0.25044E-01    rms(broyden)= 0.25044E-01
  rms(prec ) = 0.25365E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  0.7875  0.7875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15144.72636125
  -Hartree energ DENC   =    -21194.91285687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.25725229
  PAW double counting   =     12762.69848763   -12060.29516620
  entropy T*S    EENTRO =         0.02393205
  eigenvalues    EBANDS =     -1257.54540727
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20720936 eV

  energy without entropy =     -130.23114141  energy(sigma->0) =     -130.21518671


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0344: real time      0.0464
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9628: real time      1.9638
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0966: real time      0.0967
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0974: real time      2.1103

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1752584E-03  (-0.6631422E-04)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6606201 magnetization 

 Broyden mixing:
  rms(total) = 0.16730E-01    rms(broyden)= 0.16730E-01
  rms(prec ) = 0.16930E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0475
  0.7935  1.1745  1.1745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15144.72636125
  -Hartree energ DENC   =    -21194.85362352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.25723978
  PAW double counting   =     12759.68783730   -12057.28322958
  entropy T*S    EENTRO =         0.02400686
  eigenvalues    EBANDS =     -1257.60583896
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20703410 eV

  energy without entropy =     -130.23104096  energy(sigma->0) =     -130.21503639


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0346: real time      0.0444
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9021: real time      1.9072
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0973: real time      0.0973
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0385: real time      2.0535

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1011962E-03  (-0.2144183E-04)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6607014 magnetization 

 Broyden mixing:
  rms(total) = 0.96948E-02    rms(broyden)= 0.96948E-02
  rms(prec ) = 0.98013E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3122
  2.5563  0.8503  0.8503  0.9919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15144.72636125
  -Hartree energ DENC   =    -21194.76662046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.26025208
  PAW double counting   =     12755.09341431   -12052.68667310
  entropy T*S    EENTRO =         0.02412626
  eigenvalues    EBANDS =     -1257.69198143
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20693290 eV

  energy without entropy =     -130.23105917  energy(sigma->0) =     -130.21497499


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0455: real time      0.0460
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9764: real time      1.9795
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0969: real time      0.0969
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.1223: real time      2.1259

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1719701E-04  (-0.2902271E-04)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6606940 magnetization 

 Broyden mixing:
  rms(total) = 0.44709E-02    rms(broyden)= 0.44709E-02
  rms(prec ) = 0.45178E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2544
  2.4725  0.9449  0.9449  0.9549  0.9549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15144.72636125
  -Hartree energ DENC   =    -21194.65049589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.26284381
  PAW double counting   =     12749.81042285   -12047.40128369
  entropy T*S    EENTRO =         0.02426747
  eigenvalues    EBANDS =     -1257.80803623
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20691571 eV

  energy without entropy =     -130.23118318  energy(sigma->0) =     -130.21500487


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




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


    POTLOK:  cpu time      0.0345: real time      0.0457
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.8356: real time      1.8398
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8726: real time      1.8879

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.9390489E-05  (-0.7052069E-05)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6606940 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15144.72636125
  -Hartree energ DENC   =    -21194.64364478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.26320696
  PAW double counting   =     12750.35436146   -12047.94512088
  entropy T*S    EENTRO =         0.02430971
  eigenvalues    EBANDS =     -1257.81467724
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20692510 eV

  energy without entropy =     -130.23123481  energy(sigma->0) =     -130.21502834


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5455       2 -95.4201       3 -95.7116       4 -94.5320       5 -95.4177
       6 -95.7051       7 -94.3578       8 -95.2553       9 -95.4686      10 -94.3784
      11 -95.4166      12 -95.4696      13 -92.1266      14 -92.5328      15 -93.0536
      16 -93.3278      17 -93.3636      18 -93.7052      19 -92.0388      20 -92.5720
      21 -93.2807      22 -93.1893      23 -93.4306      24 -93.7244      25 -93.4746
      26 -93.7278      27 -92.6001      28 -93.5327      29 -93.6428      30 -92.6257
 
 
 
 E-fermi :  -1.5039     XC(G=0):  -3.5779     alpha+bet : -3.4022

 Fermi energy:        -1.5039187246

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.6013      2.00000
      2     -16.3817      2.00000
      3     -15.9636      2.00000
      4     -15.8099      2.00000
      5     -15.5384      2.00000
      6     -15.3772      2.00000
      7     -15.2061      2.00000
      8     -14.8766      2.00000
      9     -14.8408      2.00000
     10     -14.6818      2.00000
     11     -14.6028      2.00000
     12     -14.5146      2.00000
     13     -14.3949      2.00000
     14     -14.2885      2.00000
     15     -14.2407      2.00000
     16     -13.6813      2.00000
     17     -13.4582      2.00000
     18     -13.4145      2.00000
     19     -11.3729      2.00000
     20     -11.1105      2.00000
     21     -10.9509      2.00000
     22     -10.6251      2.00000
     23     -10.3231      2.00000
     24     -10.0682      2.00000
     25      -9.8479      2.00000
     26      -9.6848      2.00000
     27      -9.1484      2.00000
     28      -8.9355      2.00000
     29      -8.8870      2.00000
     30      -7.9832      2.00000
     31      -6.9946      2.00000
     32      -6.7572      2.00000
     33      -6.4996      2.00000
     34      -6.2886      2.00000
     35      -6.1859      2.00000
     36      -6.0346      2.00000
     37      -5.9437      2.00000
     38      -5.7722      2.00000
     39      -5.5832      2.00000
     40      -5.4697      2.00000
     41      -5.4286      2.00000
     42      -5.3041      2.00000
     43      -5.1646      2.00000
     44      -5.1625      2.00000
     45      -5.0764      2.00000
     46      -4.9140      2.00000
     47      -4.8608      2.00000
     48      -4.6990      2.00000
     49      -4.6974      2.00000
     50      -4.6686      2.00000
     51      -4.5705      2.00000
     52      -4.4463      2.00000
     53      -4.4350      2.00000
     54      -4.3789      2.00000
     55      -4.3137      2.00000
     56      -4.2127      2.00000
     57      -4.1700      2.00000
     58      -4.0058      2.00000
     59      -3.8771      2.00000
     60      -3.8475      2.00000
     61      -3.7615      2.00000
     62      -3.7223      2.00000
     63      -3.7042      2.00000
     64      -3.6610      2.00000
     65      -3.5732      2.00000
     66      -3.5595      2.00000
     67      -3.4224      2.00000
     68      -3.3618      2.00000
     69      -3.3246      2.00000
     70      -3.2221      2.00000
     71      -3.1629      2.00000
     72      -3.0660      2.00000
     73      -2.9580      2.00000
     74      -2.8543      2.00000
     75      -2.8449      2.00000
     76      -2.6793      2.00000
     77      -2.6706      2.00000
     78      -2.6432      2.00000
     79      -2.5676      2.00000
     80      -2.5168      2.00000
     81      -2.2652      2.00000
     82      -2.0200      2.00160
     83      -1.6917      2.03507
     84      -1.6104      1.77470
     85      -1.2482     -0.07008
     86      -1.1472     -0.03014
     87      -0.9019     -0.00018
     88      -0.8687     -0.00007
     89      -0.6347     -0.00000
     90      -0.5274     -0.00000
     91      -0.4397     -0.00000
     92      -0.2318     -0.00000
     93      -0.1419     -0.00000
     94       0.0457     -0.00000
     95       0.1116     -0.00000
     96       0.1474     -0.00000
     97       0.1973     -0.00000
     98       0.4083     -0.00000
     99       0.4687     -0.00000
    100       0.5298     -0.00000
    101       0.5411     -0.00000
    102       0.7284     -0.00000
    103       0.8029     -0.00000
    104       0.9187     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.5146      2.00000
      2     -16.2947      2.00000
      3     -15.8825      2.00000
      4     -15.7280      2.00000
      5     -15.4521      2.00000
      6     -15.3017      2.00000
      7     -15.1352      2.00000
      8     -14.7992      2.00000
      9     -14.7743      2.00000
     10     -14.6158      2.00000
     11     -14.5809      2.00000
     12     -14.4721      2.00000
     13     -14.3562      2.00000
     14     -14.2775      2.00000
     15     -14.1699      2.00000
     16     -13.6141      2.00000
     17     -13.4431      2.00000
     18     -13.3680      2.00000
     19     -11.4263      2.00000
     20     -11.1610      2.00000
     21     -10.9569      2.00000
     22     -10.6421      2.00000
     23     -10.3649      2.00000
     24     -10.1161      2.00000
     25      -9.8901      2.00000
     26      -9.7135      2.00000
     27      -9.2850      2.00000
     28      -9.0648      2.00000
     29      -8.9510      2.00000
     30      -8.1309      2.00000
     31      -6.9305      2.00000
     32      -6.7023      2.00000
     33      -6.5146      2.00000
     34      -6.4644      2.00000
     35      -6.3239      2.00000
     36      -6.1781      2.00000
     37      -6.1116      2.00000
     38      -5.9478      2.00000
     39      -5.9017      2.00000
     40      -5.6489      2.00000
     41      -5.6244      2.00000
     42      -5.4725      2.00000
     43      -5.4674      2.00000
     44      -5.3916      2.00000
     45      -5.3074      2.00000
     46      -5.1339      2.00000
     47      -5.1081      2.00000
     48      -4.9448      2.00000
     49      -4.9228      2.00000
     50      -4.8556      2.00000
     51      -4.6275      2.00000
     52      -4.5924      2.00000
     53      -4.5142      2.00000
     54      -4.5024      2.00000
     55      -4.4346      2.00000
     56      -4.4141      2.00000
     57      -4.2854      2.00000
     58      -4.1953      2.00000
     59      -4.1006      2.00000
     60      -4.0062      2.00000
     61      -3.9382      2.00000
     62      -3.8636      2.00000
     63      -3.7829      2.00000
     64      -3.7289      2.00000
     65      -3.5594      2.00000
     66      -3.5366      2.00000
     67      -3.4231      2.00000
     68      -3.3762      2.00000
     69      -3.2049      2.00000
     70      -3.1478      2.00000
     71      -3.1174      2.00000
     72      -3.0638      2.00000
     73      -2.9611      2.00000
     74      -2.8883      2.00000
     75      -2.8464      2.00000
     76      -2.8139      2.00000
     77      -2.7654      2.00000
     78      -2.6756      2.00000
     79      -2.5542      2.00000
     80      -2.4641      2.00000
     81      -1.9958      2.00277
     82      -1.9373      2.00899
     83      -1.7063      2.05265
     84      -1.6848      2.02422
     85      -1.1404     -0.02751
     86      -0.7711     -0.00000
     87      -0.5911     -0.00000
     88      -0.4703     -0.00000
     89      -0.3266     -0.00000
     90      -0.2917     -0.00000
     91      -0.2312     -0.00000
     92      -0.1416     -0.00000
     93       0.0084     -0.00000
     94       0.0900     -0.00000
     95       0.1390     -0.00000
     96       0.2924     -0.00000
     97       0.3091     -0.00000
     98       0.4151     -0.00000
     99       0.6239     -0.00000
    100       0.6368     -0.00000
    101       0.7474     -0.00000
    102       0.7744     -0.00000
    103       0.8403     -0.00000
    104       0.9562     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2625      2.00000
      2     -16.0412      2.00000
      3     -15.6519      2.00000
      4     -15.4941      2.00000
      5     -15.2026      2.00000
      6     -15.0939      2.00000
      7     -14.9432      2.00000
      8     -14.6136      2.00000
      9     -14.5838      2.00000
     10     -14.5563      2.00000
     11     -14.4208      2.00000
     12     -14.3565      2.00000
     13     -14.2764      2.00000
     14     -14.2573      2.00000
     15     -13.9812      2.00000
     16     -13.4633      2.00000
     17     -13.4083      2.00000
     18     -13.2367      2.00000
     19     -11.5682      2.00000
     20     -11.2985      2.00000
     21     -11.0090      2.00000
     22     -10.7338      2.00000
     23     -10.4821      2.00000
     24     -10.2905      2.00000
     25     -10.0828      2.00000
     26      -9.8089      2.00000
     27      -9.7092      2.00000
     28      -9.4962      2.00000
     29      -9.1503      2.00000
     30      -8.5795      2.00000
     31      -7.1200      2.00000
     32      -6.9623      2.00000
     33      -6.8934      2.00000
     34      -6.6868      2.00000
     35      -6.6540      2.00000
     36      -6.4806      2.00000
     37      -6.2642      2.00000
     38      -6.1758      2.00000
     39      -6.0907      2.00000
     40      -5.9926      2.00000
     41      -5.9324      2.00000
     42      -5.8208      2.00000
     43      -5.7876      2.00000
     44      -5.7562      2.00000
     45      -5.6566      2.00000
     46      -5.5274      2.00000
     47      -5.3950      2.00000
     48      -5.3367      2.00000
     49      -5.2932      2.00000
     50      -5.1620      2.00000
     51      -5.0315      2.00000
     52      -4.9591      2.00000
     53      -4.7583      2.00000
     54      -4.7267      2.00000
     55      -4.6435      2.00000
     56      -4.5462      2.00000
     57      -4.5075      2.00000
     58      -4.4361      2.00000
     59      -4.2897      2.00000
     60      -4.2219      2.00000
     61      -4.1178      2.00000
     62      -4.0482      2.00000
     63      -3.9812      2.00000
     64      -3.8327      2.00000
     65      -3.6452      2.00000
     66      -3.5900      2.00000
     67      -3.4191      2.00000
     68      -3.4052      2.00000
     69      -3.3430      2.00000
     70      -3.3324      2.00000
     71      -3.2108      2.00000
     72      -3.1554      2.00000
     73      -3.0649      2.00000
     74      -3.0227      2.00000
     75      -3.0016      2.00000
     76      -2.9417      2.00000
     77      -2.8777      2.00000
     78      -2.8101      2.00000
     79      -2.6700      2.00000
     80      -2.3308      2.00000
     81      -2.2156      2.00001
     82      -2.1145      2.00014
     83      -1.8712      2.02614
     84      -1.8411      2.03831
     85      -0.8999     -0.00017
     86      -0.5522     -0.00000
     87      -0.4079     -0.00000
     88      -0.3159     -0.00000
     89      -0.1115     -0.00000
     90      -0.0742     -0.00000
     91       0.0663     -0.00000
     92       0.1794     -0.00000
     93       0.3868     -0.00000
     94       0.4439     -0.00000
     95       0.5271     -0.00000
     96       0.5988     -0.00000
     97       0.6581     -0.00000
     98       0.7177     -0.00000
     99       0.8614     -0.00000
    100       0.8843     -0.00000
    101       0.9549     -0.00000
    102       1.0221     -0.00000
    103       1.0915     -0.00000
    104       1.2002     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8716      2.00000
      2     -15.6480      2.00000
      3     -15.3168      2.00000
      4     -15.1498      2.00000
      5     -14.8708      2.00000
      6     -14.7883      2.00000
      7     -14.7022      2.00000
      8     -14.6607      2.00000
      9     -14.4265      2.00000
     10     -14.3812      2.00000
     11     -14.2824      2.00000
     12     -14.2065      2.00000
     13     -14.1749      2.00000
     14     -14.1209      2.00000
     15     -13.7651      2.00000
     16     -13.5457      2.00000
     17     -13.2190      2.00000
     18     -13.0440      2.00000
     19     -11.6739      2.00000
     20     -11.4159      2.00000
     21     -11.1363      2.00000
     22     -10.9391      2.00000
     23     -10.6379      2.00000
     24     -10.5541      2.00000
     25     -10.4813      2.00000
     26     -10.3535      2.00000
     27     -10.1436      2.00000
     28      -9.9837      2.00000
     29      -9.5243      2.00000
     30      -9.2392      2.00000
     31      -7.5152      2.00000
     32      -7.4213      2.00000
     33      -7.2943      2.00000
     34      -7.1487      2.00000
     35      -6.4934      2.00000
     36      -6.4229      2.00000
     37      -6.3997      2.00000
     38      -6.3641      2.00000
     39      -6.3383      2.00000
     40      -6.2639      2.00000
     41      -6.2355      2.00000
     42      -6.1370      2.00000
     43      -5.9697      2.00000
     44      -5.8501      2.00000
     45      -5.7879      2.00000
     46      -5.6715      2.00000
     47      -5.6122      2.00000
     48      -5.4252      2.00000
     49      -5.3084      2.00000
     50      -5.2797      2.00000
     51      -5.1657      2.00000
     52      -5.0672      2.00000
     53      -4.9555      2.00000
     54      -4.9144      2.00000
     55      -4.8273      2.00000
     56      -4.7772      2.00000
     57      -4.6524      2.00000
     58      -4.6476      2.00000
     59      -4.5304      2.00000
     60      -4.4807      2.00000
     61      -4.3601      2.00000
     62      -4.2534      2.00000
     63      -3.9762      2.00000
     64      -3.9206      2.00000
     65      -3.8715      2.00000
     66      -3.8161      2.00000
     67      -3.7698      2.00000
     68      -3.6592      2.00000
     69      -3.5918      2.00000
     70      -3.5486      2.00000
     71      -3.4490      2.00000
     72      -3.3265      2.00000
     73      -3.2884      2.00000
     74      -3.2497      2.00000
     75      -3.1544      2.00000
     76      -3.0691      2.00000
     77      -2.9847      2.00000
     78      -2.9190      2.00000
     79      -2.7944      2.00000
     80      -2.6310      2.00000
     81      -2.4735      2.00000
     82      -2.1967      2.00001
     83      -2.1201      2.00012
     84      -1.9299      2.01029
     85      -0.6037     -0.00000
     86      -0.4040     -0.00000
     87      -0.3239     -0.00000
     88      -0.2577     -0.00000
     89      -0.0467     -0.00000
     90      -0.0164     -0.00000
     91       0.0543     -0.00000
     92       0.2446     -0.00000
     93       0.4939     -0.00000
     94       0.5759     -0.00000
     95       0.6864     -0.00000
     96       0.7890     -0.00000
     97       0.8279     -0.00000
     98       0.8608     -0.00000
     99       0.9343     -0.00000
    100       1.0038     -0.00000
    101       1.1022     -0.00000
    102       1.1197     -0.00000
    103       1.2161     -0.00000
    104       1.3675     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3998      2.00000
      2     -15.1724      2.00000
      3     -14.9780      2.00000
      4     -14.9494      2.00000
      5     -14.7968      2.00000
      6     -14.7739      2.00000
      7     -14.7098      2.00000
      8     -14.5617      2.00000
      9     -14.3294      2.00000
     10     -14.2802      2.00000
     11     -14.1790      2.00000
     12     -14.0730      2.00000
     13     -14.0095      2.00000
     14     -13.8776      2.00000
     15     -13.8335      2.00000
     16     -13.6931      2.00000
     17     -13.0699      2.00000
     18     -12.8804      2.00000
     19     -11.5214      2.00000
     20     -11.3271      2.00000
     21     -11.1953      2.00000
     22     -11.1193      2.00000
     23     -11.0330      2.00000
     24     -10.9954      2.00000
     25     -10.8773      2.00000
     26     -10.7665      2.00000
     27     -10.4103      2.00000
     28     -10.1237      2.00000
     29      -9.9146      2.00000
     30      -9.8926      2.00000
     31      -7.6912      2.00000
     32      -7.6695      2.00000
     33      -7.4259      2.00000
     34      -7.3914      2.00000
     35      -6.5929      2.00000
     36      -6.5752      2.00000
     37      -6.4932      2.00000
     38      -6.3812      2.00000
     39      -6.3088      2.00000
     40      -6.2436      2.00000
     41      -6.2089      2.00000
     42      -6.0673      2.00000
     43      -6.0231      2.00000
     44      -5.8673      2.00000
     45      -5.8396      2.00000
     46      -5.7370      2.00000
     47      -5.5445      2.00000
     48      -5.4797      2.00000
     49      -5.3954      2.00000
     50      -5.2421      2.00000
     51      -5.2007      2.00000
     52      -5.1776      2.00000
     53      -5.0882      2.00000
     54      -5.0620      2.00000
     55      -4.9410      2.00000
     56      -4.9020      2.00000
     57      -4.8599      2.00000
     58      -4.7815      2.00000
     59      -4.6635      2.00000
     60      -4.5683      2.00000
     61      -4.5289      2.00000
     62      -4.3372      2.00000
     63      -4.2289      2.00000
     64      -4.1491      2.00000
     65      -3.9813      2.00000
     66      -3.9488      2.00000
     67      -3.8524      2.00000
     68      -3.7955      2.00000
     69      -3.7422      2.00000
     70      -3.6219      2.00000
     71      -3.6146      2.00000
     72      -3.5892      2.00000
     73      -3.5526      2.00000
     74      -3.4993      2.00000
     75      -3.1943      2.00000
     76      -3.0810      2.00000
     77      -2.9791      2.00000
     78      -2.9389      2.00000
     79      -2.8386      2.00000
     80      -2.8085      2.00000
     81      -2.6521      2.00000
     82      -2.5052      2.00000
     83      -2.0661      2.00052
     84      -1.9432      2.00807
     85      -0.4355     -0.00000
     86      -0.3095     -0.00000
     87      -0.1742     -0.00000
     88      -0.0802     -0.00000
     89      -0.0037     -0.00000
     90       0.1612     -0.00000
     91       0.2138     -0.00000
     92       0.2606     -0.00000
     93       0.4585     -0.00000
     94       0.5468     -0.00000
     95       0.6188     -0.00000
     96       0.6870     -0.00000
     97       0.7712     -0.00000
     98       0.8056     -0.00000
     99       0.8933     -0.00000
    100       0.9097     -0.00000
    101       1.0100     -0.00000
    102       1.0880     -0.00000
    103       1.1953     -0.00000
    104       1.2242     -0.00000


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


 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
 42.393 -71.794  -0.000  -0.023  -0.057  -0.000  -0.037  -0.092
-71.794 124.083   0.000   0.038   0.095   0.000   0.062   0.153
 -0.000   0.000   9.654   0.000   0.000  15.384   0.000   0.000
 -0.023   0.038   0.000   9.653  -0.001   0.000  15.383  -0.002
 -0.057   0.095   0.000  -0.001   9.650   0.000  -0.002  15.377
 -0.000   0.000  15.384   0.000   0.000  24.525   0.000   0.000
 -0.037   0.062   0.000  15.383  -0.002   0.000  24.522  -0.004
 -0.092   0.153   0.000  -0.002  15.377   0.000  -0.004  24.514
  0.000  -0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.002   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.002   0.004  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.003   0.006   0.000   0.000  -0.005   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.108   0.257   0.000  -0.026  -0.064   0.000   0.000  -0.001   0.024   0.012
 -0.023   0.013   0.000  -0.043  -0.099   0.000   0.012   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.503   0.000   0.000  -0.747   0.000   0.000  -0.072   0.015   0.000   0.000   0.000
  0.108  -0.043   0.000   2.683   0.313   0.000  -0.817  -0.106   0.000   0.000  -0.037  -0.131  -0.065
  0.257  -0.099   0.000   0.313   2.881   0.000  -0.106  -0.841   0.000   0.000   0.021  -0.104  -0.095
  0.000   0.000  -0.747   0.000   0.000   0.245   0.000   0.000   0.021  -0.004   0.000   0.000   0.000
 -0.026   0.012   0.000  -0.817  -0.106   0.000   0.272   0.040   0.000   0.000   0.011   0.041   0.020
 -0.064   0.026   0.000  -0.106  -0.841   0.000   0.040   0.276   0.000   0.000  -0.006   0.035   0.031
  0.000   0.000  -0.072   0.000   0.000   0.021   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.015   0.000   0.000  -0.004   0.000   0.000  -0.016   0.036   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.037   0.021   0.000   0.011  -0.006   0.000   0.000   0.011   0.001  -0.000
  0.024  -0.005   0.000  -0.131  -0.104   0.000   0.041   0.035   0.000   0.000   0.001   0.034   0.016
  0.012  -0.003   0.000  -0.065  -0.095   0.000   0.020   0.031   0.000   0.000  -0.000   0.016   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0989: real time      0.0989
    FORLOC:  cpu time      0.0037: real time      0.0037
    FORNL :  cpu time      0.4808: real time      0.4811
    STRESS:  cpu time      0.9184: real time      0.9185
    FORCOR:  cpu time      0.0348: real time      0.0348
    FORHAR:  cpu time      0.0110: real time      0.0110
    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    22.18944    22.18944    22.18944
  Ewald   15192.53347 19577.88166-19625.70585     0.00000    -0.00000   316.74073
  Hartree 16834.01561 20686.35077-16325.86583     0.00000    -0.00000   432.73032
  E(xc)    -614.57763  -613.56526  -618.71757    -0.00000     0.00000    -1.64465
  Local  -35045.85111-43263.36514 32912.84739     0.00000     0.00000  -758.01524
  n-local  2287.71335  2289.99291  2309.95960    -0.00000     0.00000     8.97447
  augment  -522.25504  -519.44015  -527.54350     0.00000    -0.00000    -2.58083
  Kinetic  1847.24546  1816.88690  1850.06985    -0.00000    -0.00000     3.60088
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.01356    -3.06888    -2.76646     0.00000     0.00000    -0.19432
  in kB       0.69234    -2.09628    -1.88970     0.00000     0.00000    -0.13274
  external pressure =       -1.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.299E+02 0.944E-14 -.184E+03   0.392E+02 -.436E-14 0.188E+03   -.928E+01 -.121E-22 -.378E+01   0.452E-02 -.100E-13 -.520E-03
   -.634E+02 -.212E-11 0.939E+02   0.656E+02 -.322E-14 -.104E+03   -.222E+01 -.241E-22 0.104E+02   -.351E-02 0.732E-14 -.620E-02
   0.828E+02 0.840E-12 0.342E+03   -.808E+02 -.576E-14 -.352E+03   -.220E+01 0.180E-22 0.108E+02   -.514E-03 -.846E-16 -.761E-03
   0.285E+02 0.924E-12 0.185E+03   -.378E+02 -.450E-14 -.189E+03   0.936E+01 -.158E-22 0.377E+01   -.352E-03 0.787E-14 -.407E-02
   -.811E+02 -.727E-13 -.338E+03   0.782E+02 -.457E-14 0.349E+03   0.283E+01 0.841E-23 -.106E+02   0.497E-02 -.415E-14 -.269E-02
   0.624E+02 -.202E-12 -.969E+02   -.644E+02 -.836E-14 0.107E+03   0.221E+01 -.438E-23 -.108E+02   -.248E-02 0.477E-15 -.545E-02
   0.184E+03 0.759E-12 -.212E+03   -.188E+03 0.285E-14 0.200E+03   0.383E+01 0.283E-23 0.115E+02   0.209E-02 0.182E-15 0.155E-02
   -.149E+02 0.368E-14 -.355E+03   0.222E+02 0.383E-14 0.365E+03   -.730E+01 0.133E-23 -.958E+01   -.269E-02 -.457E-14 -.795E-02
   0.480E+02 -.188E-12 0.102E+02   -.402E+02 -.194E-14 -.190E+01   -.829E+01 0.499E-23 -.804E+01   -.212E-02 0.107E-14 -.198E-02
   -.188E+03 0.331E-13 0.207E+03   0.193E+03 -.924E-14 -.196E+03   -.417E+01 0.271E-23 -.113E+02   -.152E-03 -.605E-14 -.464E-03
   -.399E+02 0.114E-11 -.110E+02   0.315E+02 0.674E-14 0.332E+01   0.848E+01 0.198E-22 0.782E+01   0.637E-02 0.104E-14 -.436E-02
   0.119E+02 -.580E-12 0.361E+03   -.183E+02 -.695E-14 -.370E+03   0.704E+01 0.601E-23 0.967E+01   -.117E-02 0.149E-14 -.209E-02
   0.224E+03 -.252E-13 -.436E+03   -.226E+03 0.226E-14 0.441E+03   0.186E+01 0.160E-23 -.495E+01   -.619E-02 0.945E-15 0.771E-02
   0.143E+03 0.243E-12 -.298E+02   -.146E+03 0.167E-14 0.287E+02   0.369E+01 0.135E-22 0.105E+01   -.605E-03 -.840E-14 -.137E-01
   0.504E+02 -.500E-12 -.392E+03   -.553E+02 0.225E-14 0.392E+03   0.498E+01 0.158E-22 0.413E+00   -.485E-02 0.131E-13 -.568E-03
   0.173E+03 -.463E-12 0.210E+03   -.178E+03 0.238E-14 -.212E+03   0.489E+01 -.511E-22 0.233E+01   -.137E-02 -.177E-15 -.217E-02
   -.441E+02 -.381E-12 -.394E+03   0.432E+02 -.922E-14 0.398E+03   0.921E+00 -.555E-23 -.383E+01   -.117E-02 0.209E-13 -.289E-02
   0.773E+02 -.119E-11 -.883E+02   -.782E+02 -.168E-14 0.920E+02   0.101E+01 -.191E-24 -.397E+01   -.234E-02 0.579E-15 -.386E-02
   -.223E+03 -.537E-12 0.438E+03   0.225E+03 0.123E-13 -.443E+03   -.149E+01 0.599E-23 0.555E+01   -.108E-02 0.665E-14 0.386E-03
   -.143E+03 -.107E-12 0.279E+02   0.146E+03 -.301E-14 -.269E+02   -.356E+01 0.598E-23 -.955E+00   -.271E-03 0.179E-13 0.725E-03
   -.170E+03 0.852E-13 -.213E+03   0.175E+03 -.927E-14 0.215E+03   -.469E+01 -.952E-23 -.246E+01   0.130E-01 0.101E-14 -.776E-03
   -.484E+02 0.949E-14 0.388E+03   0.532E+02 0.102E-13 -.388E+03   -.534E+01 0.605E-23 -.980E+00   -.302E-02 0.419E-14 -.355E-02
   -.782E+02 0.346E-13 0.898E+02   0.791E+02 0.586E-14 -.935E+02   -.817E+00 0.139E-22 0.377E+01   0.235E-02 -.789E-14 -.563E-02
   0.428E+02 -.667E-14 0.393E+03   -.417E+02 0.476E-14 -.396E+03   -.113E+01 -.480E-22 0.389E+01   -.866E-03 -.123E-14 -.272E-02
   -.188E+03 0.208E-11 -.393E+03   0.191E+03 0.138E-14 0.396E+03   -.342E+01 -.607E-25 -.331E+01   0.108E-01 0.428E-14 -.498E-02
   0.408E+02 0.828E-13 -.303E+02   -.371E+02 0.276E-14 0.335E+02   -.371E+01 0.616E-23 -.326E+01   -.221E-02 0.492E-14 -.848E-02
   -.588E+02 -.918E-13 0.440E+03   0.581E+02 -.105E-14 -.444E+03   0.814E+00 -.489E-24 0.486E+01   0.251E-03 -.273E-13 -.152E-02
   -.423E+02 -.137E-12 0.331E+02   0.389E+02 0.666E-14 -.364E+02   0.332E+01 0.113E-22 0.332E+01   -.646E-02 -.111E-13 -.858E-02
   0.189E+03 0.686E-13 0.397E+03   -.192E+03 0.122E-14 -.400E+03   0.363E+01 -.195E-23 0.315E+01   -.877E-03 0.539E-14 -.173E-04
   0.552E+02 -.238E-12 -.440E+03   -.541E+02 0.155E-15 0.445E+03   -.105E+01 0.678E-23 -.471E+01   0.464E-02 0.120E-13 0.463E-02
 -----------------------------------------------------------------------------------------------
   -.197E+00 -.520E-12 0.224E+00   0.263E-12 -.586E-14 0.455E-12   0.191E+00 -.222E-22 -.140E+00   0.470E-02 0.304E-13 -.810E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.70471     -0.00000      5.97900        -0.001914      0.000000      0.034641
     13.99395      1.92970      5.73816         0.027685      0.000000     -0.011589
     23.95766      1.92970      0.31466        -0.266344     -0.000000      0.338069
      6.74924      1.92970      2.66556         0.033702      0.000000     -0.060303
     16.32399      0.00000      8.31905        -0.057484      0.000000     -0.044650
      0.46960      0.00000      2.95473         0.164312      0.000000     -0.262182
      4.19940      1.92970      6.58613        -0.068129     -0.000000      0.080232
     11.60387     -0.00000      8.34905        -0.059162      0.000000     -0.016623
     21.58880      0.00000      2.99462        -0.430365      0.000000      0.256576
     10.28747      0.00000      2.14245        -0.003420      0.000000     -0.783638
     18.70924      1.92970      5.61746         0.049108     -0.000000      0.083002
      2.83872      1.92970      0.27477         0.646424     -0.000000      0.314852
      3.51070     -0.00000      8.06722        -0.063532      0.000000     -0.045704
      5.74597     -0.00000      4.48881        -0.065051     -0.000000      0.008344
      9.98665      1.92970      8.10374         0.025896      0.000000      0.051253
     19.93103      1.92970      2.66013         0.184622     -0.000000      0.036968
     14.17229      1.92970      8.17231         0.023773      0.000000      0.029194
     24.11857      1.92970      2.79232         0.060518     -0.000000     -0.268328
     10.91180      1.92970      0.57055        -0.020747     -0.000000      0.588964
      8.70855      1.92970      4.16001         0.069455      0.000000      0.017090
     20.31792      0.00000      6.01093         0.046974      0.000000     -0.031030
      4.49623      0.00000      0.60926        -0.518573      0.000000     -0.252478
     16.09808     -0.00000      5.87477         0.073464      0.000000     -0.020508
      0.30895      0.00000      0.47684        -0.062525      0.000000      0.273987
     18.14400      1.92970      8.16244         0.126218     -0.000000     -0.150592
      2.34131      1.92970      2.75597        -0.106942      0.000000     -0.038552
      7.93714      0.00000      1.20531         0.134260     -0.000000      0.138443
     12.12961      0.00000      5.88475        -0.055824      0.000000     -0.020236
     22.08595      0.00000      0.51342         0.133060      0.000000     -0.269508
      6.54257      1.92970      7.46360        -0.019460      0.000000      0.024306
 -----------------------------------------------------------------------------------
    total drift:                               -0.000579     -0.000000      0.002711


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.20692510 eV

  energy  without entropy=     -130.23123481  energy(sigma->0) =     -130.21502834
 
 d Force = 0.8975781E-02[ 0.577E-02, 0.122E-01]  d Energy = 0.8823761E-02 0.152E-03
 d Force = 0.1703244E+02[ 0.170E+02, 0.170E+02]  d Ewald  = 0.1703252E+02-0.771E-04


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


    POTLOK:  cpu time      0.0362: real time      0.0362


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


 stress matrix after NEB project (eV)
      1.01356      0.00000     -0.19432
      0.00000     -3.06888      0.00000
     -0.19432      0.00000     -2.76646
  FORCES: max atom, RMS     0.196492    0.058852
  FORCE total and by dimension    0.322346    0.150592
  Stress total and by dimension    4.263112    3.068875


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


    WAVPRE:  cpu time      0.0082: real time      0.0198
    FEWALD:  cpu time      0.0005: real time      0.0007
    ORTHCH:  cpu time      0.1432: real time      0.1435
     LOOP+:  cpu time     15.9127: real time     16.0239


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


    POTLOK:  cpu time      0.0335: real time      0.0340
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.6452: real time      1.6459
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0963: real time      0.0964
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7782: real time      1.7795

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.4619781E-01  (-0.7204644E+00)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6482269 magnetization 

 Broyden mixing:
  rms(total) = 0.15158E+00    rms(broyden)= 0.15157E+00
  rms(prec ) = 0.15314E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21161.39430247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.36164836
  PAW double counting   =     12750.03261497   -12047.62325514
  entropy T*S    EENTRO =         0.02444184
  eigenvalues    EBANDS =     -1256.90936325
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.16071790 eV

  energy without entropy =     -130.18515974  energy(sigma->0) =     -130.16886518


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




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


    POTLOK:  cpu time      0.0349: real time      0.0467
    SETDIJ:  cpu time      0.0019: real time      0.0020
     EDDAV:  cpu time      1.9856: real time      1.9890
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0963: real time      0.0963
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.1205: real time      2.1357

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.4816663E-01  (-0.5842611E-01)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6649584 magnetization 

 Broyden mixing:
  rms(total) = 0.64980E-01    rms(broyden)= 0.64973E-01
  rms(prec ) = 0.66493E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  0.7282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21161.02848981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38594975
  PAW double counting   =     12762.37030184   -12059.95247926
  entropy T*S    EENTRO =         0.02472992
  eigenvalues    EBANDS =     -1257.30779199
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20888453 eV

  energy without entropy =     -130.23361445  energy(sigma->0) =     -130.21712784


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




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0461: real time      0.0465
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9639: real time      1.9644
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0963: real time      0.0963
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1097: real time      2.1107

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1952565E-02  (-0.1864924E-02)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6646327 magnetization 

 Broyden mixing:
  rms(total) = 0.52373E-01    rms(broyden)= 0.52373E-01
  rms(prec ) = 0.52997E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  0.7798  0.7798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.81313169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.37411556
  PAW double counting   =     12750.67327607   -12048.25560995
  entropy T*S    EENTRO =         0.02469402
  eigenvalues    EBANDS =     -1257.53283938
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20693196 eV

  energy without entropy =     -130.23162598  energy(sigma->0) =     -130.21516330


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0346: real time      0.0463
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9384: real time      1.9395
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0963: real time      0.0963
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0727: real time      2.0855

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.6661350E-03  (-0.2757745E-03)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6645179 magnetization 

 Broyden mixing:
  rms(total) = 0.35754E-01    rms(broyden)= 0.35754E-01
  rms(prec ) = 0.36145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0041
  0.7644  1.1239  1.1239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.71208906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.37402869
  PAW double counting   =     12742.43519262   -12040.01492185
  entropy T*S    EENTRO =         0.02487136
  eigenvalues    EBANDS =     -1257.63608472
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20626583 eV

  energy without entropy =     -130.23113719  energy(sigma->0) =     -130.21455628


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0354: real time      0.0473
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.8999: real time      1.9014
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0963: real time      0.0963
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0352: real time      2.0486

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.3869684E-03  (-0.7260261E-04)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6646206 magnetization 

 Broyden mixing:
  rms(total) = 0.21755E-01    rms(broyden)= 0.21755E-01
  rms(prec ) = 0.21993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3020
  2.5060  0.8502  0.8502  1.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.56663750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.37966362
  PAW double counting   =     12730.88721691   -12028.46299577
  entropy T*S    EENTRO =         0.02510534
  eigenvalues    EBANDS =     -1257.77969874
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20587886 eV

  energy without entropy =     -130.23098420  energy(sigma->0) =     -130.21424731


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0343: real time      0.0456
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.8674: real time      1.8682
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0017: real time      2.0138

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.1337977E-03  (-0.1277112E-03)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6645853 magnetization 

 Broyden mixing:
  rms(total) = 0.87004E-02    rms(broyden)= 0.87004E-02
  rms(prec ) = 0.87827E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2479
  2.3706  1.0648  0.8952  0.9544  0.9544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.33505258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38537544
  PAW double counting   =     12714.69828731   -12012.26862521
  entropy T*S    EENTRO =         0.02544123
  eigenvalues    EBANDS =     -1258.01121489
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20574506 eV

  energy without entropy =     -130.23118629  energy(sigma->0) =     -130.21422547


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0341: real time      0.0425
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.8275: real time      1.8287
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      0.0963: real time      0.0963
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.9614: real time      1.9711

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.4015959E-04  (-0.3440804E-04)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6643450 magnetization 

 Broyden mixing:
  rms(total) = 0.63931E-02    rms(broyden)= 0.63931E-02
  rms(prec ) = 0.64531E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2053
  2.6563  1.1281  1.1281  0.8950  0.8950  0.5295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.32073477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38600198
  PAW double counting   =     12716.28593662   -12013.85603735
  entropy T*S    EENTRO =         0.02553111
  eigenvalues    EBANDS =     -1258.02527337
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20578522 eV

  energy without entropy =     -130.23131634  energy(sigma->0) =     -130.21429559


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




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


    POTLOK:  cpu time      0.0350: real time      0.0465
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.5331: real time      1.5343
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0967: real time      0.0967
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6682: real time      1.6809

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1882883E-04  (-0.2736161E-05)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6643105 magnetization 

 Broyden mixing:
  rms(total) = 0.48659E-02    rms(broyden)= 0.48659E-02
  rms(prec ) = 0.49200E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2484
  2.4982  1.4565  1.4565  0.8719  0.8719  0.7917  0.7917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.28001220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38670399
  PAW double counting   =     12715.47800648   -12013.04780707
  entropy T*S    EENTRO =         0.02559152
  eigenvalues    EBANDS =     -1258.06567331
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20580405 eV

  energy without entropy =     -130.23139557  energy(sigma->0) =     -130.21433456


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0342: real time      0.0461
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.5003: real time      1.5009
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0962: real time      0.0966
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6342: real time      1.6471

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2585477E-04  (-0.1960921E-05)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6643368 magnetization 

 Broyden mixing:
  rms(total) = 0.30821E-02    rms(broyden)= 0.30821E-02
  rms(prec ) = 0.31140E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2939
  2.7186  1.5780  1.5780  0.9716  0.9716  0.9489  0.9489  0.6357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.24671933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38755023
  PAW double counting   =     12716.44530841   -12014.01526532
  entropy T*S    EENTRO =         0.02564262
  eigenvalues    EBANDS =     -1258.09804057
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20582991 eV

  energy without entropy =     -130.23147253  energy(sigma->0) =     -130.21437745


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0345: real time      0.0457
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.3903: real time      1.3911
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0968: real time      0.0968
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5251: real time      1.5371

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.2681207E-04  (-0.1230985E-05)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6643551 magnetization 

 Broyden mixing:
  rms(total) = 0.18688E-02    rms(broyden)= 0.18688E-02
  rms(prec ) = 0.18921E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2581
  2.6725  1.6686  1.6686  1.0584  1.0584  0.8885  0.8885  0.7097  0.7097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.20207879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38833940
  PAW double counting   =     12716.25158957   -12013.82160932
  entropy T*S    EENTRO =         0.02570150
  eigenvalues    EBANDS =     -1258.14191479
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20585672 eV

  energy without entropy =     -130.23155822  energy(sigma->0) =     -130.21442389


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0344: real time      0.0456
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.2559: real time      1.2567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3904: real time      1.4025

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.1113285E-04  (-0.4088954E-06)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6643728 magnetization 

 Broyden mixing:
  rms(total) = 0.12807E-02    rms(broyden)= 0.12807E-02
  rms(prec ) = 0.13072E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2744
  2.6714  1.8012  1.8012  1.0798  1.0798  0.8846  0.8846  0.9369  0.9369  0.6673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.18440976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38852893
  PAW double counting   =     12716.09749062   -12013.66759214
  entropy T*S    EENTRO =         0.02571945
  eigenvalues    EBANDS =     -1258.15934160
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20586785 eV

  energy without entropy =     -130.23158730  energy(sigma->0) =     -130.21444100


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0353: real time      0.0464
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      1.3570: real time      1.3579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4925: real time      1.5046

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.1666888E-04  (-0.2318143E-06)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6643860 magnetization 

 Broyden mixing:
  rms(total) = 0.64952E-03    rms(broyden)= 0.64952E-03
  rms(prec ) = 0.67994E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3349
  2.5939  2.1484  2.1484  1.2321  1.2321  0.9849  0.9849  0.9275  0.9275  0.8029
  0.7018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.15777564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38893999
  PAW double counting   =     12716.01396769   -12013.58416779
  entropy T*S    EENTRO =         0.02574764
  eigenvalues    EBANDS =     -1258.18551096
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20588452 eV

  energy without entropy =     -130.23163216  energy(sigma->0) =     -130.21446707


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0356: real time      0.0465
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      1.3623: real time      1.3631
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0962: real time      0.0962
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4981: real time      1.5098

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1999012E-04  (-0.2374614E-06)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6644035 magnetization 

 Broyden mixing:
  rms(total) = 0.25424E-03    rms(broyden)= 0.25424E-03
  rms(prec ) = 0.29101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3630
  2.8311  1.9511  1.9511  1.5500  1.5500  0.9251  0.9251  1.0513  1.0513  0.9730
  0.9134  0.6838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.12468053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38939934
  PAW double counting   =     12715.95752875   -12013.52783494
  entropy T*S    EENTRO =         0.02578348
  eigenvalues    EBANDS =     -1258.21809645
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20590451 eV

  energy without entropy =     -130.23168799  energy(sigma->0) =     -130.21449900


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0343: real time      0.0466
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.3518: real time      1.3526
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0960: real time      0.0965
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4857: real time      1.4993

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.1591471E-04  (-0.1637091E-06)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6644113 magnetization 

 Broyden mixing:
  rms(total) = 0.30700E-03    rms(broyden)= 0.30700E-03
  rms(prec ) = 0.32066E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4329
  3.0578  2.2994  2.2994  1.9284  1.1673  1.1673  1.3298  0.9410  0.9410  0.9627
  0.9243  0.9243  0.6857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.09747221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38971636
  PAW double counting   =     12715.95443559   -12013.52479761
  entropy T*S    EENTRO =         0.02581970
  eigenvalues    EBANDS =     -1258.24498406
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20592043 eV

  energy without entropy =     -130.23174013  energy(sigma->0) =     -130.21452699


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0345: real time      0.0447
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.3115: real time      1.3124
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0972: real time      0.0972
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4471: real time      1.4581

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.1022230E-04  (-0.1317442E-06)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6644122 magnetization 

 Broyden mixing:
  rms(total) = 0.19517E-03    rms(broyden)= 0.19517E-03
  rms(prec ) = 0.20389E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4364
  3.3803  2.2879  2.2879  2.2570  1.2201  1.2201  1.0950  1.0950  0.9039  0.9039
  0.9809  0.9809  0.8075  0.6893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.08189462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38982323
  PAW double counting   =     12715.99028265   -12013.56066336
  entropy T*S    EENTRO =         0.02584214
  eigenvalues    EBANDS =     -1258.26046874
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20593065 eV

  energy without entropy =     -130.23177279  energy(sigma->0) =     -130.21454469


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0343: real time      0.0452
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.2822: real time      1.2954
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3197: real time      1.3438

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.5087531E-05  (-0.6701940E-07)
 number of electron     167.9999935 magnetization 
 augmentation part      -24.6644122 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15110.71610218
  -Hartree energ DENC   =    -21160.07308405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38989616
  PAW double counting   =     12716.01779699   -12013.58819224
  entropy T*S    EENTRO =         0.02585227
  eigenvalues    EBANDS =     -1258.26920707
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20593574 eV

  energy without entropy =     -130.23178801  energy(sigma->0) =     -130.21455316


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5656       2 -95.4458       3 -95.7351       4 -94.5129       5 -95.3895
       6 -95.7225       7 -94.3440       8 -95.2289       9 -95.5070      10 -94.3854
      11 -95.4588      12 -95.4786      13 -92.1285      14 -92.5209      15 -93.0328
      16 -93.3868      17 -93.3057      18 -93.7275      19 -92.0473      20 -92.5978
      21 -93.3216      22 -93.1999      23 -93.4230      24 -93.7439      25 -93.4713
      26 -93.7418      27 -92.5835      28 -93.5467      29 -93.6646      30 -92.6227
 
 
 
 E-fermi :  -1.4982     XC(G=0):  -3.5752     alpha+bet : -3.4022

 Fermi energy:        -1.4982477027

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.6222      2.00000
      2     -16.3274      2.00000
      3     -15.9867      2.00000
      4     -15.7960      2.00000
      5     -15.5369      2.00000
      6     -15.3979      2.00000
      7     -15.1984      2.00000
      8     -14.8614      2.00000
      9     -14.8447      2.00000
     10     -14.6868      2.00000
     11     -14.6228      2.00000
     12     -14.5335      2.00000
     13     -14.3946      2.00000
     14     -14.2444      2.00000
     15     -14.2412      2.00000
     16     -13.6813      2.00000
     17     -13.4684      2.00000
     18     -13.4128      2.00000
     19     -11.3946      2.00000
     20     -11.0933      2.00000
     21     -10.9761      2.00000
     22     -10.6250      2.00000
     23     -10.3308      2.00000
     24     -10.0883      2.00000
     25      -9.8533      2.00000
     26      -9.6803      2.00000
     27      -9.1693      2.00000
     28      -8.9598      2.00000
     29      -8.8915      2.00000
     30      -7.9872      2.00000
     31      -7.0173      2.00000
     32      -6.7433      2.00000
     33      -6.5032      2.00000
     34      -6.3062      2.00000
     35      -6.1902      2.00000
     36      -6.0191      2.00000
     37      -5.9388      2.00000
     38      -5.7944      2.00000
     39      -5.5433      2.00000
     40      -5.4807      2.00000
     41      -5.4139      2.00000
     42      -5.3155      2.00000
     43      -5.1613      2.00000
     44      -5.1569      2.00000
     45      -5.0842      2.00000
     46      -4.9314      2.00000
     47      -4.8639      2.00000
     48      -4.6950      2.00000
     49      -4.6784      2.00000
     50      -4.6674      2.00000
     51      -4.5758      2.00000
     52      -4.4563      2.00000
     53      -4.4489      2.00000
     54      -4.3771      2.00000
     55      -4.3203      2.00000
     56      -4.2191      2.00000
     57      -4.1539      2.00000
     58      -4.0200      2.00000
     59      -3.8797      2.00000
     60      -3.8513      2.00000
     61      -3.7818      2.00000
     62      -3.7435      2.00000
     63      -3.7060      2.00000
     64      -3.6734      2.00000
     65      -3.5613      2.00000
     66      -3.5386      2.00000
     67      -3.4423      2.00000
     68      -3.3308      2.00000
     69      -3.2872      2.00000
     70      -3.2363      2.00000
     71      -3.1755      2.00000
     72      -3.0873      2.00000
     73      -2.9870      2.00000
     74      -2.8810      2.00000
     75      -2.8523      2.00000
     76      -2.6908      2.00000
     77      -2.6810      2.00000
     78      -2.6573      2.00000
     79      -2.5714      2.00000
     80      -2.5077      2.00000
     81      -2.2523      2.00000
     82      -2.0261      2.00122
     83      -1.6922      2.04336
     84      -1.6123      1.81267
     85      -1.2620     -0.07030
     86      -1.1791     -0.04655
     87      -0.9025     -0.00021
     88      -0.8585     -0.00006
     89      -0.6504     -0.00000
     90      -0.5422     -0.00000
     91      -0.4499     -0.00000
     92      -0.2433     -0.00000
     93      -0.1412     -0.00000
     94       0.0464     -0.00000
     95       0.1143     -0.00000
     96       0.1268     -0.00000
     97       0.1713     -0.00000
     98       0.4050     -0.00000
     99       0.4644     -0.00000
    100       0.5103     -0.00000
    101       0.5465     -0.00000
    102       0.7267     -0.00000
    103       0.7858     -0.00000
    104       0.9072     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.5355      2.00000
      2     -16.2406      2.00000
      3     -15.9056      2.00000
      4     -15.7143      2.00000
      5     -15.4509      2.00000
      6     -15.3229      2.00000
      7     -15.1276      2.00000
      8     -14.7846      2.00000
      9     -14.7791      2.00000
     10     -14.6225      2.00000
     11     -14.5984      2.00000
     12     -14.4904      2.00000
     13     -14.3561      2.00000
     14     -14.2335      2.00000
     15     -14.1705      2.00000
     16     -13.6142      2.00000
     17     -13.4517      2.00000
     18     -13.3668      2.00000
     19     -11.4481      2.00000
     20     -11.1416      2.00000
     21     -10.9822      2.00000
     22     -10.6429      2.00000
     23     -10.3722      2.00000
     24     -10.1352      2.00000
     25      -9.8971      2.00000
     26      -9.7062      2.00000
     27      -9.3059      2.00000
     28      -9.0868      2.00000
     29      -8.9528      2.00000
     30      -8.1348      2.00000
     31      -6.9535      2.00000
     32      -6.6916      2.00000
     33      -6.5352      2.00000
     34      -6.4660      2.00000
     35      -6.3012      2.00000
     36      -6.1751      2.00000
     37      -6.1235      2.00000
     38      -5.9477      2.00000
     39      -5.8663      2.00000
     40      -5.6643      2.00000
     41      -5.6340      2.00000
     42      -5.4659      2.00000
     43      -5.4607      2.00000
     44      -5.3778      2.00000
     45      -5.2969      2.00000
     46      -5.1541      2.00000
     47      -5.1131      2.00000
     48      -4.9536      2.00000
     49      -4.9182      2.00000
     50      -4.8631      2.00000
     51      -4.6416      2.00000
     52      -4.6002      2.00000
     53      -4.5175      2.00000
     54      -4.4901      2.00000
     55      -4.4492      2.00000
     56      -4.4246      2.00000
     57      -4.2724      2.00000
     58      -4.2107      2.00000
     59      -4.0996      2.00000
     60      -4.0171      2.00000
     61      -3.9207      2.00000
     62      -3.8594      2.00000
     63      -3.7771      2.00000
     64      -3.7293      2.00000
     65      -3.5543      2.00000
     66      -3.5395      2.00000
     67      -3.4377      2.00000
     68      -3.3681      2.00000
     69      -3.2202      2.00000
     70      -3.1683      2.00000
     71      -3.1332      2.00000
     72      -3.0926      2.00000
     73      -2.9867      2.00000
     74      -2.9007      2.00000
     75      -2.8586      2.00000
     76      -2.8195      2.00000
     77      -2.7758      2.00000
     78      -2.6812      2.00000
     79      -2.5417      2.00000
     80      -2.4569      2.00000
     81      -1.9967      2.00240
     82      -1.9379      2.00800
     83      -1.7102      2.06051
     84      -1.6726      2.01244
     85      -1.1554     -0.03584
     86      -0.7668     -0.00000
     87      -0.6248     -0.00000
     88      -0.4850     -0.00000
     89      -0.3354     -0.00000
     90      -0.2904     -0.00000
     91      -0.2388     -0.00000
     92      -0.1561     -0.00000
     93      -0.0018     -0.00000
     94       0.0783     -0.00000
     95       0.1335     -0.00000
     96       0.2868     -0.00000
     97       0.2995     -0.00000
     98       0.3933     -0.00000
     99       0.6122     -0.00000
    100       0.6417     -0.00000
    101       0.7400     -0.00000
    102       0.7579     -0.00000
    103       0.8339     -0.00000
    104       0.9520     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2832      2.00000
      2     -15.9880      2.00000
      3     -15.6749      2.00000
      4     -15.4811      2.00000
      5     -15.2040      2.00000
      6     -15.1147      2.00000
      7     -14.9360      2.00000
      8     -14.6277      2.00000
      9     -14.5766      2.00000
     10     -14.5637      2.00000
     11     -14.4245      2.00000
     12     -14.3711      2.00000
     13     -14.2609      2.00000
     14     -14.2306      2.00000
     15     -13.9812      2.00000
     16     -13.4660      2.00000
     17     -13.4103      2.00000
     18     -13.2363      2.00000
     19     -11.5902      2.00000
     20     -11.2751      2.00000
     21     -11.0339      2.00000
     22     -10.7363      2.00000
     23     -10.4886      2.00000
     24     -10.3071      2.00000
     25     -10.0889      2.00000
     26      -9.7995      2.00000
     27      -9.7291      2.00000
     28      -9.5057      2.00000
     29      -9.1519      2.00000
     30      -8.5830      2.00000
     31      -7.1436      2.00000
     32      -6.9520      2.00000
     33      -6.8950      2.00000
     34      -6.7053      2.00000
     35      -6.6064      2.00000
     36      -6.4726      2.00000
     37      -6.2648      2.00000
     38      -6.1843      2.00000
     39      -6.0902      2.00000
     40      -5.9920      2.00000
     41      -5.9259      2.00000
     42      -5.8220      2.00000
     43      -5.8016      2.00000
     44      -5.7555      2.00000
     45      -5.6668      2.00000
     46      -5.5327      2.00000
     47      -5.3876      2.00000
     48      -5.3418      2.00000
     49      -5.3040      2.00000
     50      -5.1542      2.00000
     51      -5.0291      2.00000
     52      -4.9700      2.00000
     53      -4.7617      2.00000
     54      -4.7255      2.00000
     55      -4.6395      2.00000
     56      -4.5505      2.00000
     57      -4.5234      2.00000
     58      -4.4380      2.00000
     59      -4.2753      2.00000
     60      -4.2097      2.00000
     61      -4.1296      2.00000
     62      -4.0634      2.00000
     63      -3.9836      2.00000
     64      -3.8347      2.00000
     65      -3.6585      2.00000
     66      -3.6067      2.00000
     67      -3.4347      2.00000
     68      -3.4197      2.00000
     69      -3.3880      2.00000
     70      -3.3240      2.00000
     71      -3.2182      2.00000
     72      -3.1715      2.00000
     73      -3.0771      2.00000
     74      -3.0413      2.00000
     75      -2.9947      2.00000
     76      -2.9426      2.00000
     77      -2.9039      2.00000
     78      -2.7965      2.00000
     79      -2.6589      2.00000
     80      -2.3431      2.00000
     81      -2.2096      2.00001
     82      -2.0890      2.00024
     83      -1.8856      2.01950
     84      -1.8229      2.04397
     85      -0.9163     -0.00031
     86      -0.5524     -0.00000
     87      -0.4285     -0.00000
     88      -0.3359     -0.00000
     89      -0.1364     -0.00000
     90      -0.0728     -0.00000
     91       0.0468     -0.00000
     92       0.1773     -0.00000
     93       0.3686     -0.00000
     94       0.4259     -0.00000
     95       0.5091     -0.00000
     96       0.5769     -0.00000
     97       0.6327     -0.00000
     98       0.7116     -0.00000
     99       0.8476     -0.00000
    100       0.8770     -0.00000
    101       0.9443     -0.00000
    102       1.0222     -0.00000
    103       1.1008     -0.00000
    104       1.2045     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8922      2.00000
      2     -15.5970      2.00000
      3     -15.3389      2.00000
      4     -15.1394      2.00000
      5     -14.8929      2.00000
      6     -14.7882      2.00000
      7     -14.7027      2.00000
      8     -14.6745      2.00000
      9     -14.4249      2.00000
     10     -14.3536      2.00000
     11     -14.2760      2.00000
     12     -14.2293      2.00000
     13     -14.1795      2.00000
     14     -14.1033      2.00000
     15     -13.7628      2.00000
     16     -13.5462      2.00000
     17     -13.2151      2.00000
     18     -13.0468      2.00000
     19     -11.6958      2.00000
     20     -11.3937      2.00000
     21     -11.1584      2.00000
     22     -10.9414      2.00000
     23     -10.6515      2.00000
     24     -10.5601      2.00000
     25     -10.4815      2.00000
     26     -10.3736      2.00000
     27     -10.1406      2.00000
     28      -9.9727      2.00000
     29      -9.5261      2.00000
     30      -9.2430      2.00000
     31      -7.5377      2.00000
     32      -7.4424      2.00000
     33      -7.2556      2.00000
     34      -7.0961      2.00000
     35      -6.5192      2.00000
     36      -6.4329      2.00000
     37      -6.4110      2.00000
     38      -6.3680      2.00000
     39      -6.3440      2.00000
     40      -6.2579      2.00000
     41      -6.2302      2.00000
     42      -6.1213      2.00000
     43      -5.9800      2.00000
     44      -5.8505      2.00000
     45      -5.8009      2.00000
     46      -5.6673      2.00000
     47      -5.6342      2.00000
     48      -5.4136      2.00000
     49      -5.3204      2.00000
     50      -5.2695      2.00000
     51      -5.1654      2.00000
     52      -5.0683      2.00000
     53      -4.9686      2.00000
     54      -4.9371      2.00000
     55      -4.8418      2.00000
     56      -4.7844      2.00000
     57      -4.6605      2.00000
     58      -4.6381      2.00000
     59      -4.5212      2.00000
     60      -4.4763      2.00000
     61      -4.3672      2.00000
     62      -4.2500      2.00000
     63      -3.9909      2.00000
     64      -3.9320      2.00000
     65      -3.8964      2.00000
     66      -3.8307      2.00000
     67      -3.7726      2.00000
     68      -3.6581      2.00000
     69      -3.5936      2.00000
     70      -3.5616      2.00000
     71      -3.4505      2.00000
     72      -3.3408      2.00000
     73      -3.2945      2.00000
     74      -3.2558      2.00000
     75      -3.1631      2.00000
     76      -3.0842      2.00000
     77      -3.0078      2.00000
     78      -2.8926      2.00000
     79      -2.7916      2.00000
     80      -2.6132      2.00000
     81      -2.4806      2.00000
     82      -2.1951      2.00001
     83      -2.1137      2.00012
     84      -1.9263      2.00990
     85      -0.6230     -0.00000
     86      -0.4298     -0.00000
     87      -0.3456     -0.00000
     88      -0.2748     -0.00000
     89      -0.0670     -0.00000
     90      -0.0374     -0.00000
     91       0.0610     -0.00000
     92       0.2361     -0.00000
     93       0.4807     -0.00000
     94       0.5574     -0.00000
     95       0.6593     -0.00000
     96       0.7808     -0.00000
     97       0.8156     -0.00000
     98       0.8392     -0.00000
     99       0.9194     -0.00000
    100       1.0013     -0.00000
    101       1.0746     -0.00000
    102       1.1234     -0.00000
    103       1.2108     -0.00000
    104       1.3209     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.4201      2.00000
      2     -15.1297      2.00000
      3     -14.9990      2.00000
      4     -14.9682      2.00000
      5     -14.8027      2.00000
      6     -14.7885      2.00000
      7     -14.6488      2.00000
      8     -14.5386      2.00000
      9     -14.3312      2.00000
     10     -14.3223      2.00000
     11     -14.2122      2.00000
     12     -14.0755      2.00000
     13     -13.9935      2.00000
     14     -13.8690      2.00000
     15     -13.8257      2.00000
     16     -13.6818      2.00000
     17     -13.0623      2.00000
     18     -12.8875      2.00000
     19     -11.5433      2.00000
     20     -11.3211      2.00000
     21     -11.2120      2.00000
     22     -11.1155      2.00000
     23     -11.0519      2.00000
     24     -11.0146      2.00000
     25     -10.8623      2.00000
     26     -10.7566      2.00000
     27     -10.4119      2.00000
     28     -10.1120      2.00000
     29      -9.9220      2.00000
     30      -9.8952      2.00000
     31      -7.7132      2.00000
     32      -7.6900      2.00000
     33      -7.3789      2.00000
     34      -7.3385      2.00000
     35      -6.5901      2.00000
     36      -6.5736      2.00000
     37      -6.5230      2.00000
     38      -6.3975      2.00000
     39      -6.3010      2.00000
     40      -6.2533      2.00000
     41      -6.2114      2.00000
     42      -6.0827      2.00000
     43      -6.0283      2.00000
     44      -5.8588      2.00000
     45      -5.8541      2.00000
     46      -5.7358      2.00000
     47      -5.5672      2.00000
     48      -5.4860      2.00000
     49      -5.4108      2.00000
     50      -5.2469      2.00000
     51      -5.2089      2.00000
     52      -5.1819      2.00000
     53      -5.0788      2.00000
     54      -5.0523      2.00000
     55      -4.9533      2.00000
     56      -4.8980      2.00000
     57      -4.8545      2.00000
     58      -4.7948      2.00000
     59      -4.6676      2.00000
     60      -4.5631      2.00000
     61      -4.5475      2.00000
     62      -4.3429      2.00000
     63      -4.2405      2.00000
     64      -4.1521      2.00000
     65      -4.0050      2.00000
     66      -3.9518      2.00000
     67      -3.8591      2.00000
     68      -3.8062      2.00000
     69      -3.7556      2.00000
     70      -3.6221      2.00000
     71      -3.6096      2.00000
     72      -3.5822      2.00000
     73      -3.5522      2.00000
     74      -3.4963      2.00000
     75      -3.2118      2.00000
     76      -3.0865      2.00000
     77      -2.9742      2.00000
     78      -2.9613      2.00000
     79      -2.8251      2.00000
     80      -2.8040      2.00000
     81      -2.6455      2.00000
     82      -2.4920      2.00000
     83      -2.0856      2.00026
     84      -1.9332      2.00873
     85      -0.4625     -0.00000
     86      -0.3318     -0.00000
     87      -0.2102     -0.00000
     88      -0.0997     -0.00000
     89      -0.0106     -0.00000
     90       0.1512     -0.00000
     91       0.2067     -0.00000
     92       0.2420     -0.00000
     93       0.4384     -0.00000
     94       0.5339     -0.00000
     95       0.6160     -0.00000
     96       0.6680     -0.00000
     97       0.7526     -0.00000
     98       0.7952     -0.00000
     99       0.8782     -0.00000
    100       0.8926     -0.00000
    101       0.9880     -0.00000
    102       1.0617     -0.00000
    103       1.1788     -0.00000
    104       1.2247     -0.00000


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


 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
 42.397 -71.801  -0.000  -0.023  -0.055  -0.000  -0.037  -0.089
-71.801 124.095   0.000   0.039   0.092   0.000   0.062   0.148
 -0.000   0.000   9.654   0.000   0.000  15.385   0.000   0.000
 -0.023   0.039   0.000   9.653  -0.001   0.000  15.383  -0.002
 -0.055   0.092   0.000  -0.001   9.650   0.000  -0.002  15.378
 -0.000   0.000  15.385   0.000   0.000  24.526   0.000   0.000
 -0.037   0.062   0.000  15.383  -0.002   0.000  24.523  -0.004
 -0.089   0.148   0.000  -0.002  15.378   0.000  -0.004  24.516
  0.000  -0.000  -0.004   0.000  -0.000  -0.007   0.000  -0.000
  0.000  -0.000  -0.002  -0.000   0.000  -0.004  -0.000   0.000
  0.001  -0.002  -0.000  -0.002   0.002  -0.000  -0.003   0.004
 -0.002   0.005   0.000  -0.004  -0.001   0.000  -0.007  -0.002
 -0.003   0.006   0.000   0.000  -0.004   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.013  -0.024   0.000   0.113   0.261   0.000  -0.028  -0.067   0.000   0.000  -0.002   0.024   0.012
 -0.024   0.013   0.000  -0.043  -0.096   0.000   0.012   0.025   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.490   0.000   0.000  -0.742   0.000   0.000  -0.067   0.011   0.000   0.000   0.000
  0.113  -0.043   0.000   2.656   0.277   0.000  -0.806  -0.091   0.000   0.000  -0.036  -0.124  -0.061
  0.261  -0.096   0.000   0.277   2.809   0.000  -0.091  -0.812   0.000   0.000   0.019  -0.100  -0.091
  0.000   0.000  -0.742   0.000   0.000   0.242   0.000   0.000   0.019  -0.003   0.000   0.000   0.000
 -0.028   0.012   0.000  -0.806  -0.091   0.000   0.268   0.034   0.000   0.000   0.011   0.039   0.019
 -0.067   0.025   0.000  -0.091  -0.812   0.000   0.034   0.264   0.000   0.000  -0.006   0.034   0.030
  0.000   0.000  -0.067   0.000   0.000   0.019   0.000   0.000   0.022  -0.016   0.000   0.000   0.000
  0.000   0.000   0.011   0.000   0.000  -0.003   0.000   0.000  -0.016   0.036   0.000   0.000   0.000
 -0.002   0.001   0.000  -0.036   0.019   0.000   0.011  -0.006   0.000   0.000   0.011   0.000   0.000
  0.024  -0.005   0.000  -0.124  -0.100   0.000   0.039   0.034   0.000   0.000   0.000   0.033   0.015
  0.012  -0.003   0.000  -0.061  -0.091   0.000   0.019   0.030   0.000   0.000   0.000   0.015   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0990: real time      0.0990
    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.4838: real time      0.4839
    STRESS:  cpu time      0.9214: real time      0.9218
    FORCOR:  cpu time      0.0361: real time      0.0361
    FORHAR:  cpu time      0.0108: real time      0.0108
    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    22.18944    22.18944    22.18944
  Ewald   15184.60040 19538.28968-19612.19106    -0.00000    -0.00000   304.70751
  Hartree 16823.96620 20650.00165-16313.92047     0.00000    -0.00000   422.79392
  E(xc)    -614.42838  -613.43352  -618.54250     0.00000    -0.00000    -1.62974
  Local  -35027.41288-43187.25690 32887.72196     0.00000    -0.00000  -736.18951
  n-local  2287.51132  2289.74674  2309.49478     0.00000     0.00000     8.76271
  augment  -522.32836  -519.57652  -527.60910    -0.00000     0.00000    -2.56498
  Kinetic  1846.33011  1816.60038  1849.58964    -0.00000     0.00000     3.73455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.42785    -3.43904    -3.26731     0.00000     0.00000    -0.38553
  in kB       0.29225    -2.34913    -2.23182     0.00000     0.00000    -0.26335
  external pressure =       -1.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.290E+02 -.702E-13 -.184E+03   0.381E+02 0.961E-14 0.188E+03   -.926E+01 -.118E-23 -.391E+01   0.212E-03 0.220E-14 0.250E-03
   -.637E+02 -.112E-11 0.916E+02   0.660E+02 0.533E-14 -.102E+03   -.223E+01 -.497E-24 0.105E+02   0.109E-03 -.379E-14 0.367E-03
   0.828E+02 0.504E-12 0.342E+03   -.808E+02 -.599E-14 -.353E+03   -.218E+01 0.439E-23 0.109E+02   0.522E-04 -.150E-14 -.171E-04
   0.275E+02 0.113E-11 0.185E+03   -.369E+02 0.536E-14 -.189E+03   0.927E+01 0.106E-23 0.392E+01   -.138E-03 -.266E-14 -.610E-04
   -.797E+02 -.921E-15 -.336E+03   0.767E+02 0.112E-15 0.347E+03   0.288E+01 0.593E-23 -.105E+02   0.368E-04 0.139E-15 -.245E-03
   0.620E+02 0.166E-12 -.965E+02   -.641E+02 -.748E-14 0.107E+03   0.224E+01 -.655E-23 -.108E+02   -.992E-05 0.427E-14 -.188E-03
   0.181E+03 0.346E-12 -.214E+03   -.184E+03 -.122E-14 0.202E+03   0.357E+01 -.154E-23 0.116E+02   0.161E-03 0.431E-14 -.176E-03
   -.164E+02 -.225E-12 -.352E+03   0.238E+02 -.771E-14 0.361E+03   -.743E+01 -.122E-22 -.944E+01   0.949E-04 -.391E-14 -.611E-03
   0.485E+02 0.771E-13 0.111E+02   -.406E+02 -.991E-15 -.289E+01   -.827E+01 0.901E-23 -.798E+01   -.308E-04 -.658E-15 -.513E-04
   -.189E+03 0.416E-12 0.206E+03   0.193E+03 -.257E-14 -.196E+03   -.410E+01 -.393E-23 -.114E+02   -.223E-04 -.202E-14 0.855E-04
   -.364E+02 -.870E-13 -.112E+02   0.280E+02 -.112E-14 0.366E+01   0.852E+01 -.985E-23 0.770E+01   -.166E-03 -.847E-15 0.105E-03
   0.118E+02 -.361E-12 0.361E+03   -.182E+02 -.754E-14 -.370E+03   0.706E+01 0.221E-22 0.967E+01   -.144E-03 0.399E-14 -.129E-03
   0.224E+03 -.102E-12 -.434E+03   -.226E+03 -.660E-15 0.438E+03   0.216E+01 -.428E-24 -.484E+01   0.854E-03 -.812E-14 -.354E-03
   0.142E+03 0.265E-12 -.307E+02   -.146E+03 0.460E-14 0.296E+02   0.385E+01 0.224E-24 0.121E+01   0.404E-04 0.100E-13 0.277E-03
   0.492E+02 -.162E-12 -.396E+03   -.542E+02 -.336E-15 0.396E+03   0.500E+01 -.115E-22 0.102E+00   0.330E-03 0.875E-14 -.648E-03
   0.174E+03 -.678E-12 0.211E+03   -.179E+03 0.404E-14 -.213E+03   0.484E+01 -.238E-24 0.239E+01   0.504E-04 0.401E-14 0.907E-04
   -.443E+02 -.184E-12 -.395E+03   0.435E+02 0.411E-14 0.399E+03   0.858E+00 -.308E-23 -.417E+01   0.120E-03 0.197E-14 -.715E-03
   0.771E+02 -.115E-11 -.875E+02   -.780E+02 0.690E-15 0.912E+02   0.963E+00 0.357E-24 -.396E+01   0.189E-05 -.403E-14 -.198E-03
   -.223E+03 -.581E-12 0.438E+03   0.225E+03 0.108E-13 -.443E+03   -.147E+01 -.456E-26 0.558E+01   -.777E-04 0.249E-14 -.404E-04
   -.143E+03 -.234E-12 0.264E+02   0.147E+03 -.190E-13 -.254E+02   -.350E+01 0.165E-24 -.903E+00   0.228E-03 -.138E-13 0.317E-03
   -.168E+03 0.210E-12 -.216E+03   0.173E+03 0.453E-14 0.218E+03   -.476E+01 -.309E-23 -.267E+01   -.764E-03 -.457E-14 -.362E-04
   -.487E+02 0.165E-13 0.389E+03   0.535E+02 0.923E-14 -.388E+03   -.535E+01 -.239E-23 -.990E+00   -.267E-03 -.901E-14 -.177E-03
   -.762E+02 0.693E-13 0.892E+02   0.771E+02 -.169E-13 -.930E+02   -.822E+00 0.572E-25 0.370E+01   -.866E-04 0.710E-14 0.258E-03
   0.426E+02 -.593E-13 0.393E+03   -.416E+02 0.478E-14 -.397E+03   -.116E+01 0.919E-23 0.390E+01   -.243E-04 0.387E-14 -.884E-04
   -.186E+03 -.876E-12 -.392E+03   0.189E+03 -.513E-14 0.395E+03   -.338E+01 -.468E-24 -.332E+01   -.216E-03 -.451E-14 0.172E-03
   0.404E+02 0.127E-12 -.302E+02   -.368E+02 0.632E-14 0.335E+02   -.373E+01 -.339E-25 -.327E+01   -.129E-03 -.760E-14 -.132E-03
   -.597E+02 -.119E-12 0.440E+03   0.590E+02 -.251E-14 -.444E+03   0.864E+00 -.295E-24 0.484E+01   -.670E-04 -.403E-14 -.136E-03
   -.442E+02 -.263E-12 0.332E+02   0.409E+02 0.540E-14 -.366E+02   0.334E+01 0.632E-24 0.336E+01   0.347E-03 0.630E-14 0.506E-03
   0.189E+03 -.192E-13 0.397E+03   -.193E+03 0.213E-14 -.401E+03   0.360E+01 0.202E-24 0.315E+01   0.840E-04 0.354E-14 0.774E-04
   0.553E+02 0.177E-12 -.439E+03   -.541E+02 -.370E-14 0.444E+03   -.117E+01 -.902E-23 -.470E+01   0.314E-03 0.790E-14 -.162E-03
 -----------------------------------------------------------------------------------------------
   -.197E+00 -.278E-11 0.348E+00   -.711E-14 -.586E-14 -.568E-13   0.195E+00 -.129E-22 -.346E+00   0.893E-03 -.134E-15 -.166E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.70184     -0.00000      5.97350        -0.129250      0.000000     -0.007305
     13.98837      1.92970      5.73332         0.058861     -0.000000      0.241292
     23.95766      1.92970      0.31466        -0.257549     -0.000000      0.339544
      6.74924      1.92970      2.66556        -0.063584      0.000000     -0.115792
     16.34970      0.00000      8.30493        -0.155573      0.000000      0.051496
      0.46960      0.00000      2.95473         0.184176     -0.000000     -0.259834
      4.20339      1.92970      6.60788        -0.146411      0.000000      0.031237
     11.59892     -0.00000      8.33067        -0.055418     -0.000000      0.074108
     21.58880      0.00000      2.99462        -0.373923      0.000000      0.261945
     10.28747      0.00000      2.14245        -0.019217     -0.000000     -0.810715
     18.73681      1.92970      5.59586         0.094647      0.000000      0.195962
      2.83872      1.92970      0.27477         0.656559      0.000000      0.311846
      3.46594      0.00000      8.06914        -0.001315      0.000000     -0.050301
      5.73404     -0.00000      4.46727         0.034065      0.000000      0.151123
      9.97093      1.92970      8.13229         0.057237      0.000000      0.000223
     19.93103      1.92970      2.66013         0.163321      0.000000      0.035259
     14.17442      1.92970      8.18855         0.027629      0.000000     -0.220444
     24.11857      1.92970      2.79232         0.042122     -0.000000     -0.266330
     10.91180      1.92970      0.57055        -0.011727     -0.000000      0.600440
      8.69581      1.92970      4.16588         0.154826     -0.000000      0.036998
     20.35061      0.00000      6.01743        -0.052668      0.000000     -0.093906
      4.49623      0.00000      0.60926        -0.523579      0.000000     -0.251581
     16.10305      0.00000      5.87040         0.059336      0.000000     -0.116549
      0.30895      0.00000      0.47684        -0.076306      0.000000      0.273063
     18.16114      1.92970      8.15197         0.164396     -0.000000     -0.215571
      2.34131      1.92970      2.75597        -0.114490      0.000000     -0.034371
      7.93714      0.00000      1.20531         0.176569      0.000000      0.143813
     12.11519      0.00000      5.86820        -0.015447      0.000000     -0.053032
     22.08595      0.00000      0.51342         0.124662      0.000000     -0.278244
      6.54449      1.92970      7.47417        -0.001948      0.000000      0.025623
 -----------------------------------------------------------------------------------
    total drift:                               -0.000518     -0.000000      0.000108


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.20593574 eV

  energy  without entropy=     -130.23178801  energy(sigma->0) =     -130.21455316
 
 d Force =-0.9247235E-03[-0.134E-01, 0.115E-01]  d Energy =-0.9893625E-03 0.646E-04
 d Force = 0.3400959E+02[ 0.340E+02, 0.340E+02]  d Ewald  = 0.3401026E+02-0.673E-03


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


    POTLOK:  cpu time      0.0357: real time      0.0357


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


 stress matrix after NEB project (eV)
      0.42785      0.00000     -0.38553
      0.00000     -3.43904      0.00000
     -0.38553      0.00000     -3.26731
  FORCES: max atom, RMS     0.271103    0.114607
  FORCE total and by dimension    0.627730    0.241292
  Stress total and by dimension    4.794026    3.439043


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


    WAVPRE:  cpu time      0.0083: real time      0.0209
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1450: real time      0.1450
     LOOP+:  cpu time     29.2926: real time     29.5055


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


    POTLOK:  cpu time      0.0325: real time      0.0330
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6445: real time      1.6454
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0964: real time      0.0964
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7767: real time      1.7780

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.9183143E-02  (-0.2081406E+00)
 number of electron     167.9999940 magnetization 
 augmentation part      -24.6632594 magnetization 

 Broyden mixing:
  rms(total) = 0.84432E-01    rms(broyden)= 0.84430E-01
  rms(prec ) = 0.85210E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15128.97386263
  -Hartree energ DENC   =    -21177.89719727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.33857487
  PAW double counting   =     12716.02851866   -12013.59892432
  entropy T*S    EENTRO =         0.02577024
  eigenvalues    EBANDS =     -1258.74489493
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.19674750 eV

  energy without entropy =     -130.22251774  energy(sigma->0) =     -130.20533758


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




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


    POTLOK:  cpu time      0.0362: real time      0.0467
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0231: real time      2.0347
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0962: real time      0.0962
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1589: real time      2.1811

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1365097E-01  (-0.1645764E-01)
 number of electron     167.9999939 magnetization 
 augmentation part      -24.6629590 magnetization 

 Broyden mixing:
  rms(total) = 0.36221E-01    rms(broyden)= 0.36217E-01
  rms(prec ) = 0.36936E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  0.7247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15128.97386263
  -Hartree energ DENC   =    -21178.00544883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.32660402
  PAW double counting   =     12731.92590295   -12029.50009304
  entropy T*S    EENTRO =         0.02556564
  eigenvalues    EBANDS =     -1258.65827615
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.21039848 eV

  energy without entropy =     -130.23596411  energy(sigma->0) =     -130.21892036


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




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0456: real time      0.0461
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9889: real time      1.9906
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0989: real time      0.1004
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.1370: real time      2.1407

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.4817138E-03  (-0.5149791E-03)
 number of electron     167.9999939 magnetization 
 augmentation part      -24.6624715 magnetization 

 Broyden mixing:
  rms(total) = 0.27218E-01    rms(broyden)= 0.27218E-01
  rms(prec ) = 0.27554E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  0.7891  0.7891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15128.97386263
  -Hartree energ DENC   =    -21178.15363437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.33060670
  PAW double counting   =     12731.91325455   -12029.48858398
  entropy T*S    EENTRO =         0.02558681
  eigenvalues    EBANDS =     -1258.50448805
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20991676 eV

  energy without entropy =     -130.23550358  energy(sigma->0) =     -130.21844570


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0347: real time      0.0459
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      1.9577: real time      1.9589
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0964: real time      0.0964
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0926: real time      2.1050

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.2096994E-03  (-0.7369289E-04)
 number of electron     167.9999939 magnetization 
 augmentation part      -24.6625022 magnetization 

 Broyden mixing:
  rms(total) = 0.18018E-01    rms(broyden)= 0.18018E-01
  rms(prec ) = 0.18222E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0549
  0.7926  1.1861  1.1861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15128.97386263
  -Hartree energ DENC   =    -21178.22208865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.33041938
  PAW double counting   =     12732.32452280   -12029.90133272
  entropy T*S    EENTRO =         0.02551740
  eigenvalues    EBANDS =     -1258.43446149
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20970706 eV

  energy without entropy =     -130.23522447  energy(sigma->0) =     -130.21821287


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0346: real time      0.0459
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.8885: real time      1.8891
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0232: real time      2.0352

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1122283E-03  (-0.2564478E-04)
 number of electron     167.9999939 magnetization 
 augmentation part      -24.6623608 magnetization 

 Broyden mixing:
  rms(total) = 0.10275E-01    rms(broyden)= 0.10275E-01
  rms(prec ) = 0.10375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2971
  2.5123  0.8422  0.8422  0.9918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15128.97386263
  -Hartree energ DENC   =    -21178.31788943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.32724865
  PAW double counting   =     12733.32727495   -12030.90645267
  entropy T*S    EENTRO =         0.02540527
  eigenvalues    EBANDS =     -1258.33923928
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20959484 eV

  energy without entropy =     -130.23500010  energy(sigma->0) =     -130.21806326


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0446: real time      0.0449
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9155: real time      1.9168
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0962: real time      0.0962
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0598: real time      2.0615

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.1828947E-04  (-0.3146716E-04)
 number of electron     167.9999939 magnetization 
 augmentation part      -24.6623039 magnetization 

 Broyden mixing:
  rms(total) = 0.45918E-02    rms(broyden)= 0.45918E-02
  rms(prec ) = 0.46414E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2477
  2.3955  0.9499  0.9499  0.9716  0.9716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15128.97386263
  -Hartree energ DENC   =    -21178.43378846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.32473941
  PAW double counting   =     12734.46057635   -12032.04217969
  entropy T*S    EENTRO =         0.02527987
  eigenvalues    EBANDS =     -1258.22328019
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20957655 eV

  energy without entropy =     -130.23485642  energy(sigma->0) =     -130.21800317


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0337: real time      0.0453
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.8131: real time      1.8140
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8494: real time      1.8618

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.8096686E-06  (-0.7440551E-05)
 number of electron     167.9999939 magnetization 
 augmentation part      -24.6623039 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15128.97386263
  -Hartree energ DENC   =    -21178.43568419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.32442194
  PAW double counting   =     12734.14982880   -12031.73150515
  entropy T*S    EENTRO =         0.02524277
  eigenvalues    EBANDS =     -1258.22159262
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20957736 eV

  energy without entropy =     -130.23482013  energy(sigma->0) =     -130.21799161


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5535       2 -95.4334       3 -95.7258       4 -94.5228       5 -95.4055
       6 -95.7164       7 -94.3491       8 -95.2439       9 -95.4892      10 -94.3814
      11 -95.4379      12 -95.4764      13 -92.1283      14 -92.5257      15 -93.0457
      16 -93.3588      17 -93.3345      18 -93.7186      19 -92.0427      20 -92.5827
      21 -93.3037      22 -93.1967      23 -93.4273      24 -93.7359      25 -93.4741
      26 -93.7368      27 -92.5930      28 -93.5418      29 -93.6562      30 -92.6237
 
 
 
 E-fermi :  -1.5007     XC(G=0):  -3.5746     alpha+bet : -3.4022

 Fermi energy:        -1.5006825418

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.6141      2.00000
      2     -16.3566      2.00000
      3     -15.9771      2.00000
      4     -15.8050      2.00000
      5     -15.5368      2.00000
      6     -15.3887      2.00000
      7     -15.2045      2.00000
      8     -14.8693      2.00000
      9     -14.8444      2.00000
     10     -14.6868      2.00000
     11     -14.6152      2.00000
     12     -14.5263      2.00000
     13     -14.3962      2.00000
     14     -14.2686      2.00000
     15     -14.2403      2.00000
     16     -13.6809      2.00000
     17     -13.4621      2.00000
     18     -13.4134      2.00000
     19     -11.3862      2.00000
     20     -11.1032      2.00000
     21     -10.9656      2.00000
     22     -10.6262      2.00000
     23     -10.3267      2.00000
     24     -10.0797      2.00000
     25      -9.8514      2.00000
     26      -9.6827      2.00000
     27      -9.1610      2.00000
     28      -8.9474      2.00000
     29      -8.8888      2.00000
     30      -7.9842      2.00000
     31      -7.0082      2.00000
     32      -6.7507      2.00000
     33      -6.5043      2.00000
     34      -6.2997      2.00000
     35      -6.1896      2.00000
     36      -6.0279      2.00000
     37      -5.9419      2.00000
     38      -5.7856      2.00000
     39      -5.5650      2.00000
     40      -5.4765      2.00000
     41      -5.4225      2.00000
     42      -5.3113      2.00000
     43      -5.1640      2.00000
     44      -5.1615      2.00000
     45      -5.0817      2.00000
     46      -4.9247      2.00000
     47      -4.8631      2.00000
     48      -4.7000      2.00000
     49      -4.6889      2.00000
     50      -4.6677      2.00000
     51      -4.5755      2.00000
     52      -4.4533      2.00000
     53      -4.4439      2.00000
     54      -4.3803      2.00000
     55      -4.3177      2.00000
     56      -4.2164      2.00000
     57      -4.1623      2.00000
     58      -4.0148      2.00000
     59      -3.8785      2.00000
     60      -3.8496      2.00000
     61      -3.7740      2.00000
     62      -3.7353      2.00000
     63      -3.7044      2.00000
     64      -3.6686      2.00000
     65      -3.5685      2.00000
     66      -3.5501      2.00000
     67      -3.4334      2.00000
     68      -3.3398      2.00000
     69      -3.3151      2.00000
     70      -3.2294      2.00000
     71      -3.1691      2.00000
     72      -3.0775      2.00000
     73      -2.9730      2.00000
     74      -2.8694      2.00000
     75      -2.8493      2.00000
     76      -2.6859      2.00000
     77      -2.6745      2.00000
     78      -2.6520      2.00000
     79      -2.5691      2.00000
     80      -2.5131      2.00000
     81      -2.2588      2.00000
     82      -2.0220      2.00142
     83      -1.6911      2.03879
     84      -1.6111      1.79451
     85      -1.2574     -0.07089
     86      -1.1642     -0.03865
     87      -0.9038     -0.00020
     88      -0.8649     -0.00007
     89      -0.6447     -0.00000
     90      -0.5356     -0.00000
     91      -0.4462     -0.00000
     92      -0.2397     -0.00000
     93      -0.1434     -0.00000
     94       0.0468     -0.00000
     95       0.1114     -0.00000
     96       0.1346     -0.00000
     97       0.1822     -0.00000
     98       0.4063     -0.00000
     99       0.4675     -0.00000
    100       0.5209     -0.00000
    101       0.5423     -0.00000
    102       0.7274     -0.00000
    103       0.7927     -0.00000
    104       0.9121     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.5275      2.00000
      2     -16.2696      2.00000
      3     -15.8961      2.00000
      4     -15.7231      2.00000
      5     -15.4507      2.00000
      6     -15.3135      2.00000
      7     -15.1336      2.00000
      8     -14.7922      2.00000
      9     -14.7783      2.00000
     10     -14.6215      2.00000
     11     -14.5923      2.00000
     12     -14.4835      2.00000
     13     -14.3576      2.00000
     14     -14.2578      2.00000
     15     -14.1695      2.00000
     16     -13.6138      2.00000
     17     -13.4462      2.00000
     18     -13.3672      2.00000
     19     -11.4397      2.00000
     20     -11.1527      2.00000
     21     -10.9716      2.00000
     22     -10.6436      2.00000
     23     -10.3682      2.00000
     24     -10.1272      2.00000
     25      -9.8946      2.00000
     26      -9.7097      2.00000
     27      -9.2977      2.00000
     28      -9.0761      2.00000
     29      -8.9510      2.00000
     30      -8.1319      2.00000
     31      -6.9442      2.00000
     32      -6.6973      2.00000
     33      -6.5272      2.00000
     34      -6.4682      2.00000
     35      -6.3140      2.00000
     36      -6.1783      2.00000
     37      -6.1205      2.00000
     38      -5.9470      2.00000
     39      -5.8868      2.00000
     40      -5.6577      2.00000
     41      -5.6309      2.00000
     42      -5.4702      2.00000
     43      -5.4665      2.00000
     44      -5.3852      2.00000
     45      -5.3041      2.00000
     46      -5.1454      2.00000
     47      -5.1112      2.00000
     48      -4.9499      2.00000
     49      -4.9213      2.00000
     50      -4.8616      2.00000
     51      -4.6366      2.00000
     52      -4.5976      2.00000
     53      -4.5172      2.00000
     54      -4.4972      2.00000
     55      -4.4430      2.00000
     56      -4.4201      2.00000
     57      -4.2803      2.00000
     58      -4.2050      2.00000
     59      -4.1003      2.00000
     60      -4.0135      2.00000
     61      -3.9303      2.00000
     62      -3.8614      2.00000
     63      -3.7812      2.00000
     64      -3.7317      2.00000
     65      -3.5582      2.00000
     66      -3.5376      2.00000
     67      -3.4300      2.00000
     68      -3.3739      2.00000
     69      -3.2125      2.00000
     70      -3.1586      2.00000
     71      -3.1247      2.00000
     72      -3.0792      2.00000
     73      -2.9758      2.00000
     74      -2.8945      2.00000
     75      -2.8537      2.00000
     76      -2.8179      2.00000
     77      -2.7719      2.00000
     78      -2.6802      2.00000
     79      -2.5486      2.00000
     80      -2.4610      2.00000
     81      -1.9952      2.00261
     82      -1.9368      2.00854
     83      -1.7074      2.05656
     84      -1.6790      2.01991
     85      -1.1502     -0.03266
     86      -0.7699     -0.00000
     87      -0.6093     -0.00000
     88      -0.4798     -0.00000
     89      -0.3311     -0.00000
     90      -0.2925     -0.00000
     91      -0.2378     -0.00000
     92      -0.1512     -0.00000
     93       0.0025     -0.00000
     94       0.0825     -0.00000
     95       0.1343     -0.00000
     96       0.2892     -0.00000
     97       0.3032     -0.00000
     98       0.4026     -0.00000
     99       0.6171     -0.00000
    100       0.6398     -0.00000
    101       0.7444     -0.00000
    102       0.7653     -0.00000
    103       0.8369     -0.00000
    104       0.9543     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2753      2.00000
      2     -16.0165      2.00000
      3     -15.6655      2.00000
      4     -15.4894      2.00000
      5     -15.2025      2.00000
      6     -15.1056      2.00000
      7     -14.9415      2.00000
      8     -14.6221      2.00000
      9     -14.5797      2.00000
     10     -14.5631      2.00000
     11     -14.4251      2.00000
     12     -14.3659      2.00000
     13     -14.2658      2.00000
     14     -14.2512      2.00000
     15     -13.9805      2.00000
     16     -13.4640      2.00000
     17     -13.4086      2.00000
     18     -13.2362      2.00000
     19     -11.5817      2.00000
     20     -11.2884      2.00000
     21     -11.0235      2.00000
     22     -10.7362      2.00000
     23     -10.4849      2.00000
     24     -10.3005      2.00000
     25     -10.0873      2.00000
     26      -9.8038      2.00000
     27      -9.7215      2.00000
     28      -9.5016      2.00000
     29      -9.1503      2.00000
     30      -8.5804      2.00000
     31      -7.1341      2.00000
     32      -6.9564      2.00000
     33      -6.8992      2.00000
     34      -6.6986      2.00000
     35      -6.6324      2.00000
     36      -6.4771      2.00000
     37      -6.2669      2.00000
     38      -6.1820      2.00000
     39      -6.0913      2.00000
     40      -5.9935      2.00000
     41      -5.9297      2.00000
     42      -5.8220      2.00000
     43      -5.7961      2.00000
     44      -5.7570      2.00000
     45      -5.6637      2.00000
     46      -5.5313      2.00000
     47      -5.3924      2.00000
     48      -5.3407      2.00000
     49      -5.3008      2.00000
     50      -5.1595      2.00000
     51      -5.0303      2.00000
     52      -4.9661      2.00000
     53      -4.7596      2.00000
     54      -4.7294      2.00000
     55      -4.6415      2.00000
     56      -4.5484      2.00000
     57      -4.5174      2.00000
     58      -4.4385      2.00000
     59      -4.2830      2.00000
     60      -4.2165      2.00000
     61      -4.1254      2.00000
     62      -4.0577      2.00000
     63      -3.9820      2.00000
     64      -3.8346      2.00000
     65      -3.6533      2.00000
     66      -3.5977      2.00000
     67      -3.4276      2.00000
     68      -3.4136      2.00000
     69      -3.3663      2.00000
     70      -3.3290      2.00000
     71      -3.2149      2.00000
     72      -3.1656      2.00000
     73      -3.0719      2.00000
     74      -3.0335      2.00000
     75      -2.9996      2.00000
     76      -2.9438      2.00000
     77      -2.8921      2.00000
     78      -2.8037      2.00000
     79      -2.6655      2.00000
     80      -2.3359      2.00000
     81      -2.2113      2.00001
     82      -2.1030      2.00017
     83      -1.8773      2.02289
     84      -1.8320      2.04093
     85      -0.9104     -0.00024
     86      -0.5535     -0.00000
     87      -0.4197     -0.00000
     88      -0.3270     -0.00000
     89      -0.1250     -0.00000
     90      -0.0743     -0.00000
     91       0.0550     -0.00000
     92       0.1771     -0.00000
     93       0.3761     -0.00000
     94       0.4333     -0.00000
     95       0.5166     -0.00000
     96       0.5869     -0.00000
     97       0.6449     -0.00000
     98       0.7142     -0.00000
     99       0.8549     -0.00000
    100       0.8777     -0.00000
    101       0.9497     -0.00000
    102       1.0223     -0.00000
    103       1.0966     -0.00000
    104       1.2007     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8843      2.00000
      2     -15.6242      2.00000
      3     -15.3301      2.00000
      4     -15.1461      2.00000
      5     -14.8834      2.00000
      6     -14.7876      2.00000
      7     -14.7028      2.00000
      8     -14.6708      2.00000
      9     -14.4211      2.00000
     10     -14.3764      2.00000
     11     -14.2799      2.00000
     12     -14.2202      2.00000
     13     -14.1790      2.00000
     14     -14.1139      2.00000
     15     -13.7633      2.00000
     16     -13.5455      2.00000
     17     -13.2167      2.00000
     18     -13.0449      2.00000
     19     -11.6873      2.00000
     20     -11.4063      2.00000
     21     -11.1494      2.00000
     22     -10.9415      2.00000
     23     -10.6465      2.00000
     24     -10.5563      2.00000
     25     -10.4835      2.00000
     26     -10.3659      2.00000
     27     -10.1431      2.00000
     28      -9.9777      2.00000
     29      -9.5245      2.00000
     30      -9.2404      2.00000
     31      -7.5288      2.00000
     32      -7.4342      2.00000
     33      -7.2772      2.00000
     34      -7.1250      2.00000
     35      -6.5074      2.00000
     36      -6.4271      2.00000
     37      -6.4081      2.00000
     38      -6.3678      2.00000
     39      -6.3412      2.00000
     40      -6.2608      2.00000
     41      -6.2360      2.00000
     42      -6.1303      2.00000
     43      -5.9778      2.00000
     44      -5.8511      2.00000
     45      -5.7966      2.00000
     46      -5.6704      2.00000
     47      -5.6254      2.00000
     48      -5.4204      2.00000
     49      -5.3152      2.00000
     50      -5.2753      2.00000
     51      -5.1652      2.00000
     52      -5.0690      2.00000
     53      -4.9638      2.00000
     54      -4.9271      2.00000
     55      -4.8363      2.00000
     56      -4.7808      2.00000
     57      -4.6579      2.00000
     58      -4.6438      2.00000
     59      -4.5264      2.00000
     60      -4.4796      2.00000
     61      -4.3644      2.00000
     62      -4.2527      2.00000
     63      -3.9842      2.00000
     64      -3.9265      2.00000
     65      -3.8837      2.00000
     66      -3.8251      2.00000
     67      -3.7724      2.00000
     68      -3.6593      2.00000
     69      -3.5937      2.00000
     70      -3.5564      2.00000
     71      -3.4510      2.00000
     72      -3.3353      2.00000
     73      -3.2921      2.00000
     74      -3.2536      2.00000
     75      -3.1607      2.00000
     76      -3.0788      2.00000
     77      -2.9967      2.00000
     78      -2.9085      2.00000
     79      -2.7928      2.00000
     80      -2.6220      2.00000
     81      -2.4763      2.00000
     82      -2.1954      2.00001
     83      -2.1161      2.00012
     84      -1.9282      2.01000
     85      -0.6155     -0.00000
     86      -0.4177     -0.00000
     87      -0.3364     -0.00000
     88      -0.2667     -0.00000
     89      -0.0572     -0.00000
     90      -0.0282     -0.00000
     91       0.0558     -0.00000
     92       0.2393     -0.00000
     93       0.4852     -0.00000
     94       0.5653     -0.00000
     95       0.6729     -0.00000
     96       0.7841     -0.00000
     97       0.8196     -0.00000
     98       0.8504     -0.00000
     99       0.9270     -0.00000
    100       1.0029     -0.00000
    101       1.0875     -0.00000
    102       1.1215     -0.00000
    103       1.2122     -0.00000
    104       1.3432     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.4124      2.00000
      2     -15.1518      2.00000
      3     -14.9908      2.00000
      4     -14.9612      2.00000
      5     -14.7997      2.00000
      6     -14.7846      2.00000
      7     -14.6807      2.00000
      8     -14.5539      2.00000
      9     -14.3287      2.00000
     10     -14.3019      2.00000
     11     -14.1984      2.00000
     12     -14.0756      2.00000
     13     -14.0032      2.00000
     14     -13.8735      2.00000
     15     -13.8294      2.00000
     16     -13.6883      2.00000
     17     -13.0659      2.00000
     18     -12.8832      2.00000
     19     -11.5347      2.00000
     20     -11.3250      2.00000
     21     -11.2057      2.00000
     22     -11.1194      2.00000
     23     -11.0449      2.00000
     24     -11.0074      2.00000
     25     -10.8717      2.00000
     26     -10.7626      2.00000
     27     -10.4101      2.00000
     28     -10.1174      2.00000
     29      -9.9172      2.00000
     30      -9.8935      2.00000
     31      -7.7046      2.00000
     32      -7.6822      2.00000
     33      -7.4049      2.00000
     34      -7.3677      2.00000
     35      -6.5909      2.00000
     36      -6.5737      2.00000
     37      -6.5100      2.00000
     38      -6.3915      2.00000
     39      -6.3057      2.00000
     40      -6.2503      2.00000
     41      -6.2124      2.00000
     42      -6.0754      2.00000
     43      -6.0284      2.00000
     44      -5.8629      2.00000
     45      -5.8508      2.00000
     46      -5.7375      2.00000
     47      -5.5575      2.00000
     48      -5.4835      2.00000
     49      -5.4052      2.00000
     50      -5.2443      2.00000
     51      -5.2066      2.00000
     52      -5.1812      2.00000
     53      -5.0831      2.00000
     54      -5.0598      2.00000
     55      -4.9461      2.00000
     56      -4.9013      2.00000
     57      -4.8590      2.00000
     58      -4.7897      2.00000
     59      -4.6654      2.00000
     60      -4.5648      2.00000
     61      -4.5406      2.00000
     62      -4.3399      2.00000
     63      -4.2340      2.00000
     64      -4.1514      2.00000
     65      -3.9946      2.00000
     66      -3.9516      2.00000
     67      -3.8576      2.00000
     68      -3.8022      2.00000
     69      -3.7506      2.00000
     70      -3.6200      2.00000
     71      -3.6163      2.00000
     72      -3.5865      2.00000
     73      -3.5526      2.00000
     74      -3.4998      2.00000
     75      -3.2046      2.00000
     76      -3.0861      2.00000
     77      -2.9783      2.00000
     78      -2.9512      2.00000
     79      -2.8320      2.00000
     80      -2.8061      2.00000
     81      -2.6484      2.00000
     82      -2.4984      2.00000
     83      -2.0744      2.00038
     84      -1.9382      2.00832
     85      -0.4505     -0.00000
     86      -0.3226     -0.00000
     87      -0.1918     -0.00000
     88      -0.0913     -0.00000
     89      -0.0083     -0.00000
     90       0.1548     -0.00000
     91       0.2098     -0.00000
     92       0.2491     -0.00000
     93       0.4477     -0.00000
     94       0.5383     -0.00000
     95       0.6177     -0.00000
     96       0.6759     -0.00000
     97       0.7614     -0.00000
     98       0.7990     -0.00000
     99       0.8881     -0.00000
    100       0.8988     -0.00000
    101       0.9989     -0.00000
    102       1.0743     -0.00000
    103       1.1870     -0.00000
    104       1.2248     -0.00000


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


 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
 42.394 -71.797   0.000  -0.023  -0.056   0.000  -0.037  -0.091
-71.797 124.087  -0.000   0.039   0.094  -0.000   0.062   0.151
  0.000  -0.000   9.654  -0.000   0.000  15.385  -0.000   0.000
 -0.023   0.039  -0.000   9.653  -0.001  -0.000  15.383  -0.002
 -0.056   0.094   0.000  -0.001   9.650   0.000  -0.002  15.378
  0.000  -0.000  15.385  -0.000   0.000  24.525  -0.000   0.000
 -0.037   0.062  -0.000  15.383  -0.002  -0.000  24.523  -0.004
 -0.091   0.151   0.000  -0.002  15.378   0.000  -0.004  24.515
  0.000  -0.000  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
 -0.000   0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.002  -0.000  -0.002   0.003  -0.000  -0.003   0.005
 -0.002   0.005  -0.000  -0.004  -0.001  -0.000  -0.007  -0.002
 -0.003   0.006  -0.000   0.000  -0.005  -0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.110   0.259   0.000  -0.027  -0.065   0.000   0.000  -0.001   0.024   0.012
 -0.023   0.013   0.000  -0.043  -0.098   0.000   0.012   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.496   0.000   0.000  -0.744   0.000   0.000  -0.070   0.013   0.000   0.000   0.000
  0.110  -0.043   0.000   2.669   0.295   0.000  -0.812  -0.098   0.000   0.000  -0.037  -0.128  -0.063
  0.259  -0.098   0.000   0.295   2.844   0.000  -0.098  -0.826   0.000   0.000   0.020  -0.102  -0.093
  0.000   0.000  -0.744   0.000   0.000   0.243   0.000   0.000   0.020  -0.004   0.000   0.000   0.000
 -0.027   0.012   0.000  -0.812  -0.098   0.000   0.270   0.037   0.000   0.000   0.011   0.040   0.020
 -0.065   0.026   0.000  -0.098  -0.826   0.000   0.037   0.269   0.000   0.000  -0.006   0.034   0.031
  0.000   0.000  -0.070   0.000   0.000   0.020   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.013   0.000   0.000  -0.004   0.000   0.000  -0.016   0.036   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.037   0.020   0.000   0.011  -0.006   0.000   0.000   0.011   0.001   0.000
  0.024  -0.005   0.000  -0.128  -0.102   0.000   0.040   0.034   0.000   0.000   0.001   0.033   0.016
  0.012  -0.003   0.000  -0.063  -0.093   0.000   0.020   0.031   0.000   0.000   0.000   0.016   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0976: real time      0.0976
    FORLOC:  cpu time      0.0040: real time      0.0040
    FORNL :  cpu time      0.4741: real time      0.4742
    STRESS:  cpu time      0.9113: real time      0.9119
    FORCOR:  cpu time      0.0351: real time      0.0351
    FORHAR:  cpu time      0.0110: real time      0.0110
    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    22.18944    22.18944    22.18944
  Ewald   15188.90427 19559.56873-19619.51620    -0.00000    -0.00000   311.12388
  Hartree 16829.46083 20669.52441-16320.42373     0.00000    -0.00000   428.06840
  E(xc)    -614.50675  -613.50261  -618.63523     0.00000     0.00000    -1.63761
  Local  -35037.46070-43228.15234 32901.36735     0.00000     0.00000  -747.80798
  n-local  2287.62405  2289.89018  2309.74729     0.00000    -0.00000     8.87771
  augment  -522.28971  -519.50390  -527.57517     0.00000    -0.00000    -2.57418
  Kinetic  1846.83145  1816.75615  1849.86619     0.00000     0.00000     3.66656
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.75288    -3.22993    -2.98006     0.00000     0.00000    -0.28321
  in kB       0.51427    -2.20629    -2.03561     0.00000     0.00000    -0.19345
  external pressure =       -1.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.295E+02 0.280E-12 -.184E+03   0.387E+02 0.159E-13 0.188E+03   -.927E+01 -.615E-24 -.384E+01   -.387E-02 0.720E-14 0.749E-03
   -.635E+02 -.700E-13 0.928E+02   0.658E+02 0.341E-14 -.103E+03   -.223E+01 -.116E-22 0.104E+02   0.379E-02 -.540E-15 0.668E-02
   0.828E+02 0.210E-12 0.342E+03   -.808E+02 -.628E-14 -.352E+03   -.219E+01 -.110E-22 0.109E+02   0.498E-03 0.713E-15 0.526E-03
   0.281E+02 0.879E-12 0.185E+03   -.374E+02 0.500E-14 -.189E+03   0.932E+01 -.159E-22 0.384E+01   0.109E-03 -.102E-13 0.408E-02
   -.805E+02 0.506E-13 -.338E+03   0.775E+02 0.668E-14 0.348E+03   0.285E+01 -.237E-23 -.105E+02   -.533E-02 -.155E-13 0.279E-02
   0.622E+02 0.117E-12 -.967E+02   -.642E+02 -.915E-14 0.107E+03   0.222E+01 0.289E-23 -.108E+02   0.226E-02 0.511E-15 0.507E-02
   0.182E+03 0.697E-12 -.213E+03   -.186E+03 0.550E-14 0.201E+03   0.370E+01 0.350E-25 0.116E+02   -.241E-02 0.255E-14 -.210E-02
   -.156E+02 0.307E-12 -.354E+03   0.229E+02 0.690E-15 0.363E+03   -.737E+01 0.360E-24 -.952E+01   0.303E-02 0.352E-14 0.789E-02
   0.482E+02 -.149E-12 0.106E+02   -.403E+02 -.423E-14 -.236E+01   -.829E+01 0.328E-24 -.801E+01   0.227E-02 -.222E-14 0.178E-02
   -.188E+03 0.272E-12 0.207E+03   0.193E+03 -.146E-13 -.196E+03   -.414E+01 -.112E-24 -.113E+02   0.471E-03 0.102E-13 0.385E-03
   -.383E+02 -.131E-11 -.111E+02   0.299E+02 0.112E-14 0.347E+01   0.849E+01 -.245E-22 0.777E+01   -.650E-02 -.296E-14 0.491E-02
   0.118E+02 -.266E-12 0.361E+03   -.182E+02 -.776E-14 -.370E+03   0.705E+01 0.786E-23 0.967E+01   0.786E-03 -.572E-15 0.172E-02
   0.224E+03 -.353E-13 -.435E+03   -.226E+03 -.783E-14 0.440E+03   0.203E+01 -.903E-24 -.491E+01   0.560E-02 -.850E-14 -.769E-02
   0.142E+03 -.294E-12 -.302E+02   -.146E+03 -.111E-13 0.291E+02   0.377E+01 -.160E-23 0.114E+01   -.310E-03 0.109E-13 0.129E-01
   0.498E+02 -.109E-12 -.394E+03   -.548E+02 0.466E-14 0.394E+03   0.500E+01 0.575E-23 0.246E+00   0.503E-02 -.769E-14 0.109E-02
   0.174E+03 -.706E-12 0.210E+03   -.178E+03 0.321E-14 -.213E+03   0.487E+01 0.151E-22 0.235E+01   0.139E-02 0.650E-14 0.181E-02
   -.442E+02 -.106E-12 -.394E+03   0.433E+02 -.132E-14 0.398E+03   0.895E+00 0.347E-23 -.400E+01   0.151E-02 -.813E-14 0.370E-02
   0.772E+02 -.112E-11 -.879E+02   -.781E+02 -.173E-14 0.916E+02   0.988E+00 0.513E-23 -.397E+01   0.225E-02 0.193E-14 0.345E-02
   -.223E+03 -.585E-12 0.438E+03   0.225E+03 0.126E-13 -.443E+03   -.148E+01 -.297E-23 0.556E+01   0.127E-02 -.107E-13 -.750E-03
   -.143E+03 0.113E-11 0.272E+02   0.147E+03 0.283E-14 -.262E+02   -.352E+01 0.154E-23 -.939E+00   0.819E-03 -.512E-13 -.433E-03
   -.169E+03 -.180E-12 -.214E+03   0.174E+03 -.749E-14 0.217E+03   -.475E+01 -.288E-23 -.256E+01   -.131E-01 -.332E-14 0.842E-03
   -.486E+02 0.142E-12 0.388E+03   0.534E+02 0.129E-13 -.388E+03   -.535E+01 -.192E-23 -.985E+00   0.243E-02 0.434E-14 0.307E-02
   -.773E+02 -.303E-13 0.895E+02   0.782E+02 -.345E-14 -.933E+02   -.820E+00 0.112E-22 0.374E+01   -.220E-02 0.626E-14 0.598E-02
   0.427E+02 -.249E-13 0.393E+03   -.416E+02 0.519E-14 -.397E+03   -.114E+01 0.260E-22 0.390E+01   0.557E-03 -.121E-14 0.236E-02
   -.187E+03 -.547E-11 -.392E+03   0.190E+03 -.118E-14 0.396E+03   -.341E+01 -.106E-22 -.331E+01   -.106E-01 0.916E-13 0.485E-02
   0.406E+02 0.915E-13 -.303E+02   -.370E+02 0.416E-14 0.335E+02   -.372E+01 0.132E-26 -.327E+01   0.183E-02 -.329E-14 0.816E-02
   -.592E+02 -.625E-13 0.440E+03   0.585E+02 -.323E-14 -.444E+03   0.834E+00 -.207E-22 0.485E+01   0.235E-04 0.662E-14 0.102E-02
   -.432E+02 -.214E-13 0.331E+02   0.398E+02 -.532E-14 -.365E+02   0.334E+01 0.421E-23 0.335E+01   0.667E-02 0.135E-13 0.879E-02
   0.189E+03 -.196E-13 0.397E+03   -.193E+03 0.218E-14 -.400E+03   0.362E+01 0.642E-24 0.315E+01   0.100E-02 -.567E-14 -.314E-03
   0.552E+02 -.199E-12 -.440E+03   -.541E+02 -.721E-14 0.444E+03   -.111E+01 0.263E-22 -.471E+01   -.373E-02 0.161E-13 -.426E-02
 -----------------------------------------------------------------------------------------------
   -.208E+00 -.658E-11 0.179E+00   0.142E-13 -.586E-14 -.227E-12   0.211E+00 0.307E-23 -.259E+00   -.443E-02 0.508E-13 0.791E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.70338     -0.00000      5.97646        -0.061600      0.000000      0.014423
     13.99137      1.92970      5.73592         0.042396      0.000000      0.107978
     23.95766      1.92970      0.31466        -0.262298      0.000000      0.339361
      6.74924      1.92970      2.66556        -0.011012     -0.000000     -0.084397
     16.33589      0.00000      8.31251        -0.104845      0.000000      0.000098
      0.46960      0.00000      2.95473         0.174262      0.000000     -0.261014
      4.20125      1.92970      6.59620        -0.104932      0.000000      0.056189
     11.60158     -0.00000      8.34054        -0.056601     -0.000000      0.026457
     21.58880      0.00000      2.99462        -0.404723      0.000000      0.259719
     10.28747      0.00000      2.14245        -0.010294      0.000000     -0.796345
     18.72200      1.92970      5.60746         0.068412      0.000000      0.137252
      2.83872      1.92970      0.27477         0.651661     -0.000000      0.313386
      3.48998     -0.00000      8.06811        -0.035342      0.000000     -0.046194
      5.74045     -0.00000      4.47884        -0.018180      0.000000      0.074133
      9.97937      1.92970      8.11695         0.039388      0.000000      0.026265
     19.93103      1.92970      2.66013         0.175016     -0.000000      0.035808
     14.17328      1.92970      8.17983         0.026422      0.000000     -0.089000
     24.11857      1.92970      2.79232         0.051780      0.000000     -0.268028
     10.91180      1.92970      0.57055        -0.016524      0.000000      0.594430
      8.70265      1.92970      4.16272         0.108716      0.000000      0.026092
     20.33305      0.00000      6.01394         0.002240      0.000000     -0.060462
      4.49623      0.00000      0.60926        -0.521581      0.000000     -0.252018
     16.10038     -0.00000      5.87275         0.067921      0.000000     -0.065418
      0.30895      0.00000      0.47684        -0.069340      0.000000      0.273936
     18.15193      1.92970      8.15760         0.145034     -0.000000     -0.182275
      2.34131      1.92970      2.75597        -0.110816      0.000000     -0.036939
      7.93714      0.00000      1.20531         0.153517      0.000000      0.141159
     12.12293      0.00000      5.87709        -0.036936      0.000000     -0.035664
     22.08595      0.00000      0.51342         0.129285      0.000000     -0.273595
      6.54346      1.92970      7.46849        -0.011026      0.000000      0.024661
 -----------------------------------------------------------------------------------
    total drift:                               -0.002082     -0.000000     -0.001428


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.20957736 eV

  energy  without entropy=     -130.23482013  energy(sigma->0) =     -130.21799161
 
 d Force = 0.3637305E-02[ 0.855E-04, 0.719E-02]  d Energy = 0.3641621E-02-0.432E-05
 d Force =-0.1825765E+02[-0.183E+02,-0.182E+02]  d Ewald  =-0.1825776E+02 0.107E-03


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


    POTLOK:  cpu time      0.0353: real time      0.0354


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


 stress matrix after NEB project (eV)
      0.75288      0.00000     -0.28321
      0.00000     -3.22993      0.00000
     -0.28321      0.00000     -2.98006
  FORCES: max atom, RMS     0.232935    0.075892
  FORCE total and by dimension    0.415679    0.182275
  Stress total and by dimension    4.476660    3.229934


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


    WAVPRE:  cpu time      0.0183: real time      0.0199
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1440: real time      0.1440
     LOOP+:  cpu time     15.8337: real time     15.9126


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


    POTLOK:  cpu time      0.0339: real time      0.0339
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6662: real time      1.6671
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1104: real time      0.1156
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8137: real time      1.8197

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1724643E-02  (-0.7736297E-01)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6620160 magnetization 

 Broyden mixing:
  rms(total) = 0.47489E-01    rms(broyden)= 0.47487E-01
  rms(prec ) = 0.47905E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15121.79168110
  -Hartree energ DENC   =    -21171.35122123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.33009565
  PAW double counting   =     12734.31071924   -12031.89250695
  entropy T*S    EENTRO =         0.02523566
  eigenvalues    EBANDS =     -1258.11980570
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.21130119 eV

  energy without entropy =     -130.23653685  energy(sigma->0) =     -130.21971308


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




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


    POTLOK:  cpu time      0.0351: real time      0.0442
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9384: real time      1.9398
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0746: real time      2.0851

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.4992731E-02  (-0.5872965E-02)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6632803 magnetization 

 Broyden mixing:
  rms(total) = 0.21437E-01    rms(broyden)= 0.21434E-01
  rms(prec ) = 0.21871E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7154
  0.7154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15121.79168110
  -Hartree energ DENC   =    -21171.41452621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.33776412
  PAW double counting   =     12735.31634417   -12032.89764367
  entropy T*S    EENTRO =         0.02507298
  eigenvalues    EBANDS =     -1258.05415052
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.21629392 eV

  energy without entropy =     -130.24136690  energy(sigma->0) =     -130.22465158


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0369: real time      0.0457
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0474: real time      2.0782
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0964: real time      0.0964
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.1842: real time      2.2238

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.1760861E-03  (-0.1540580E-03)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6632288 magnetization 

 Broyden mixing:
  rms(total) = 0.15681E-01    rms(broyden)= 0.15681E-01
  rms(prec ) = 0.15906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8763
  0.8763  0.8763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15121.79168110
  -Hartree energ DENC   =    -21171.42441369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.33523166
  PAW double counting   =     12735.03642261   -12032.61848893
  entropy T*S    EENTRO =         0.02484538
  eigenvalues    EBANDS =     -1258.04562498
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.21611783 eV

  energy without entropy =     -130.24096322  energy(sigma->0) =     -130.22439963


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0361: real time      0.0469
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9079: real time      1.9087
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0440: real time      2.0556

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.9091319E-04  (-0.3520260E-04)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6630271 magnetization 

 Broyden mixing:
  rms(total) = 0.10007E-01    rms(broyden)= 0.10007E-01
  rms(prec ) = 0.10107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0457
  1.2060  1.2060  0.7251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15121.79168110
  -Hartree energ DENC   =    -21171.42970949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.33501114
  PAW double counting   =     12734.36251390   -12031.94448452
  entropy T*S    EENTRO =         0.02471858
  eigenvalues    EBANDS =     -1258.04042770
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.21602692 eV

  energy without entropy =     -130.24074550  energy(sigma->0) =     -130.22426645


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0361: real time      0.0457
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9746: real time      1.9859
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0966: real time      0.0966
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1108: real time      2.1316

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.2183278E-04  (-0.7867253E-05)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6630116 magnetization 

 Broyden mixing:
  rms(total) = 0.53046E-02    rms(broyden)= 0.53046E-02
  rms(prec ) = 0.53678E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2363
  2.2850  0.9759  0.8421  0.8421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15121.79168110
  -Hartree energ DENC   =    -21171.43316232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.33639339
  PAW double counting   =     12733.81531854   -12031.39676391
  entropy T*S    EENTRO =         0.02459646
  eigenvalues    EBANDS =     -1258.03597392
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.21600509 eV

  energy without entropy =     -130.24060155  energy(sigma->0) =     -130.22420391


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0366: real time      0.0870
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9097: real time      1.9180
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9489: real time      2.0076

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.2688435E-05  (-0.7594425E-05)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6630116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15121.79168110
  -Hartree energ DENC   =    -21171.43923151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.33720079
  PAW double counting   =     12733.05330746   -12030.63442093
  entropy T*S    EENTRO =         0.02438276
  eigenvalues    EBANDS =     -1258.02921282
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.21600240 eV

  energy without entropy =     -130.24038516  energy(sigma->0) =     -130.22412999


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5584       2 -95.4349       3 -95.7145       4 -94.5264       5 -95.4193
       6 -95.7070       7 -94.3567       8 -95.2510       9 -95.4766      10 -94.3839
      11 -95.4223      12 -95.4704      13 -92.1417      14 -92.5272      15 -93.0584
      16 -93.3456      17 -93.3529      18 -93.7082      19 -92.0459      20 -92.5867
      21 -93.2977      22 -93.1903      23 -93.4259      24 -93.7261      25 -93.4725
      26 -93.7283      27 -92.5950      28 -93.5401      29 -93.6437      30 -92.6244
 
 
 
 E-fermi :  -1.5062     XC(G=0):  -3.5691     alpha+bet : -3.4022

 Fermi energy:        -1.5062499684

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.6042      2.00000
      2     -16.3545      2.00000
      3     -15.9685      2.00000
      4     -15.8048      2.00000
      5     -15.5322      2.00000
      6     -15.3831      2.00000
      7     -15.2081      2.00000
      8     -14.8695      2.00000
      9     -14.8423      2.00000
     10     -14.6841      2.00000
     11     -14.6054      2.00000
     12     -14.5188      2.00000
     13     -14.3940      2.00000
     14     -14.2751      2.00000
     15     -14.2485      2.00000
     16     -13.6929      2.00000
     17     -13.4644      2.00000
     18     -13.4175      2.00000
     19     -11.3761      2.00000
     20     -11.1156      2.00000
     21     -10.9566      2.00000
     22     -10.6242      2.00000
     23     -10.3244      2.00000
     24     -10.0740      2.00000
     25      -9.8463      2.00000
     26      -9.6813      2.00000
     27      -9.1532      2.00000
     28      -8.9535      2.00000
     29      -8.8907      2.00000
     30      -7.9910      2.00000
     31      -6.9991      2.00000
     32      -6.7480      2.00000
     33      -6.5017      2.00000
     34      -6.2909      2.00000
     35      -6.1829      2.00000
     36      -6.0395      2.00000
     37      -5.9419      2.00000
     38      -5.7759      2.00000
     39      -5.5589      2.00000
     40      -5.4718      2.00000
     41      -5.4230      2.00000
     42      -5.3072      2.00000
     43      -5.1628      2.00000
     44      -5.1621      2.00000
     45      -5.0769      2.00000
     46      -4.9187      2.00000
     47      -4.8607      2.00000
     48      -4.7003      2.00000
     49      -4.6933      2.00000
     50      -4.6644      2.00000
     51      -4.5708      2.00000
     52      -4.4486      2.00000
     53      -4.4361      2.00000
     54      -4.3686      2.00000
     55      -4.3209      2.00000
     56      -4.2173      2.00000
     57      -4.1738      2.00000
     58      -4.0089      2.00000
     59      -3.8833      2.00000
     60      -3.8503      2.00000
     61      -3.7640      2.00000
     62      -3.7256      2.00000
     63      -3.7162      2.00000
     64      -3.6652      2.00000
     65      -3.5612      2.00000
     66      -3.5490      2.00000
     67      -3.4306      2.00000
     68      -3.3455      2.00000
     69      -3.3213      2.00000
     70      -3.2287      2.00000
     71      -3.1707      2.00000
     72      -3.0769      2.00000
     73      -2.9728      2.00000
     74      -2.8645      2.00000
     75      -2.8564      2.00000
     76      -2.6837      2.00000
     77      -2.6773      2.00000
     78      -2.6465      2.00000
     79      -2.5694      2.00000
     80      -2.5210      2.00000
     81      -2.2601      2.00000
     82      -2.0271      2.00143
     83      -1.6965      2.03864
     84      -1.6150      1.78652
     85      -1.2480     -0.06968
     86      -1.1598     -0.03431
     87      -0.9056     -0.00018
     88      -0.8570     -0.00004
     89      -0.6374     -0.00000
     90      -0.5321     -0.00000
     91      -0.4436     -0.00000
     92      -0.2330     -0.00000
     93      -0.1406     -0.00000
     94       0.0350     -0.00000
     95       0.1242     -0.00000
     96       0.1448     -0.00000
     97       0.1913     -0.00000
     98       0.3926     -0.00000
     99       0.4606     -0.00000
    100       0.5168     -0.00000
    101       0.5382     -0.00000
    102       0.7261     -0.00000
    103       0.7983     -0.00000
    104       0.9138     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.5175      2.00000
      2     -16.2678      2.00000
      3     -15.8873      2.00000
      4     -15.7230      2.00000
      5     -15.4461      2.00000
      6     -15.3076      2.00000
      7     -15.1372      2.00000
      8     -14.7923      2.00000
      9     -14.7761      2.00000
     10     -14.6184      2.00000
     11     -14.5833      2.00000
     12     -14.4764      2.00000
     13     -14.3558      2.00000
     14     -14.2643      2.00000
     15     -14.1772      2.00000
     16     -13.6264      2.00000
     17     -13.4483      2.00000
     18     -13.3712      2.00000
     19     -11.4297      2.00000
     20     -11.1632      2.00000
     21     -10.9625      2.00000
     22     -10.6411      2.00000
     23     -10.3661      2.00000
     24     -10.1214      2.00000
     25      -9.8898      2.00000
     26      -9.7092      2.00000
     27      -9.2896      2.00000
     28      -9.0825      2.00000
     29      -8.9529      2.00000
     30      -8.1388      2.00000
     31      -6.9352      2.00000
     32      -6.6939      2.00000
     33      -6.5178      2.00000
     34      -6.4649      2.00000
     35      -6.3186      2.00000
     36      -6.1751      2.00000
     37      -6.1127      2.00000
     38      -5.9454      2.00000
     39      -5.8791      2.00000
     40      -5.6568      2.00000
     41      -5.6252      2.00000
     42      -5.4703      2.00000
     43      -5.4653      2.00000
     44      -5.3856      2.00000
     45      -5.3073      2.00000
     46      -5.1391      2.00000
     47      -5.1083      2.00000
     48      -4.9447      2.00000
     49      -4.9199      2.00000
     50      -4.8555      2.00000
     51      -4.6300      2.00000
     52      -4.5962      2.00000
     53      -4.5149      2.00000
     54      -4.5061      2.00000
     55      -4.4406      2.00000
     56      -4.4176      2.00000
     57      -4.2841      2.00000
     58      -4.1974      2.00000
     59      -4.1005      2.00000
     60      -4.0086      2.00000
     61      -3.9290      2.00000
     62      -3.8681      2.00000
     63      -3.7812      2.00000
     64      -3.7336      2.00000
     65      -3.5581      2.00000
     66      -3.5412      2.00000
     67      -3.4271      2.00000
     68      -3.3757      2.00000
     69      -3.2138      2.00000
     70      -3.1549      2.00000
     71      -3.1265      2.00000
     72      -3.0754      2.00000
     73      -2.9740      2.00000
     74      -2.8917      2.00000
     75      -2.8502      2.00000
     76      -2.8177      2.00000
     77      -2.7732      2.00000
     78      -2.6808      2.00000
     79      -2.5546      2.00000
     80      -2.4680      2.00000
     81      -1.9991      2.00271
     82      -1.9389      2.00912
     83      -1.7116      2.05536
     84      -1.6811      2.01327
     85      -1.1401     -0.02657
     86      -0.7603     -0.00000
     87      -0.6044     -0.00000
     88      -0.4727     -0.00000
     89      -0.3297     -0.00000
     90      -0.2950     -0.00000
     91      -0.2324     -0.00000
     92      -0.1440     -0.00000
     93       0.0039     -0.00000
     94       0.0868     -0.00000
     95       0.1371     -0.00000
     96       0.2858     -0.00000
     97       0.3045     -0.00000
     98       0.4090     -0.00000
     99       0.6213     -0.00000
    100       0.6296     -0.00000
    101       0.7422     -0.00000
    102       0.7711     -0.00000
    103       0.8359     -0.00000
    104       0.9543     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2653      2.00000
      2     -16.0152      2.00000
      3     -15.6564      2.00000
      4     -15.4894      2.00000
      5     -15.1979      2.00000
      6     -15.0988      2.00000
      7     -14.9454      2.00000
      8     -14.6171      2.00000
      9     -14.5787      2.00000
     10     -14.5568      2.00000
     11     -14.4235      2.00000
     12     -14.3605      2.00000
     13     -14.2634      2.00000
     14     -14.2596      2.00000
     15     -13.9864      2.00000
     16     -13.4713      2.00000
     17     -13.4177      2.00000
     18     -13.2396      2.00000
     19     -11.5717      2.00000
     20     -11.2935      2.00000
     21     -11.0144      2.00000
     22     -10.7326      2.00000
     23     -10.4833      2.00000
     24     -10.2949      2.00000
     25     -10.0840      2.00000
     26      -9.8049      2.00000
     27      -9.7132      2.00000
     28      -9.5058      2.00000
     29      -9.1548      2.00000
     30      -8.5873      2.00000
     31      -7.1245      2.00000
     32      -6.9522      2.00000
     33      -6.8920      2.00000
     34      -6.6903      2.00000
     35      -6.6323      2.00000
     36      -6.4744      2.00000
     37      -6.2649      2.00000
     38      -6.1799      2.00000
     39      -6.0894      2.00000
     40      -5.9899      2.00000
     41      -5.9270      2.00000
     42      -5.8188      2.00000
     43      -5.7904      2.00000
     44      -5.7557      2.00000
     45      -5.6584      2.00000
     46      -5.5254      2.00000
     47      -5.3936      2.00000
     48      -5.3365      2.00000
     49      -5.2968      2.00000
     50      -5.1537      2.00000
     51      -5.0357      2.00000
     52      -4.9689      2.00000
     53      -4.7567      2.00000
     54      -4.7263      2.00000
     55      -4.6440      2.00000
     56      -4.5495      2.00000
     57      -4.5104      2.00000
     58      -4.4346      2.00000
     59      -4.2900      2.00000
     60      -4.2209      2.00000
     61      -4.1241      2.00000
     62      -4.0526      2.00000
     63      -3.9864      2.00000
     64      -3.8405      2.00000
     65      -3.6489      2.00000
     66      -3.6021      2.00000
     67      -3.4232      2.00000
     68      -3.4117      2.00000
     69      -3.3624      2.00000
     70      -3.3301      2.00000
     71      -3.2121      2.00000
     72      -3.1601      2.00000
     73      -3.0709      2.00000
     74      -3.0262      2.00000
     75      -3.0005      2.00000
     76      -2.9457      2.00000
     77      -2.8893      2.00000
     78      -2.8140      2.00000
     79      -2.6753      2.00000
     80      -2.3453      2.00000
     81      -2.2117      2.00001
     82      -2.1015      2.00021
     83      -1.8808      2.02360
     84      -1.8356      2.04182
     85      -0.9003     -0.00016
     86      -0.5450     -0.00000
     87      -0.4122     -0.00000
     88      -0.3186     -0.00000
     89      -0.1211     -0.00000
     90      -0.0695     -0.00000
     91       0.0536     -0.00000
     92       0.1699     -0.00000
     93       0.3831     -0.00000
     94       0.4372     -0.00000
     95       0.5230     -0.00000
     96       0.5891     -0.00000
     97       0.6422     -0.00000
     98       0.7080     -0.00000
     99       0.8575     -0.00000
    100       0.8832     -0.00000
    101       0.9486     -0.00000
    102       1.0235     -0.00000
    103       1.0940     -0.00000
    104       1.2032     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8743      2.00000
      2     -15.6238      2.00000
      3     -15.3205      2.00000
      4     -15.1458      2.00000
      5     -14.8753      2.00000
      6     -14.7827      2.00000
      7     -14.7052      2.00000
      8     -14.6632      2.00000
      9     -14.4229      2.00000
     10     -14.3774      2.00000
     11     -14.2787      2.00000
     12     -14.2133      2.00000
     13     -14.1772      2.00000
     14     -14.1223      2.00000
     15     -13.7657      2.00000
     16     -13.5449      2.00000
     17     -13.2362      2.00000
     18     -13.0475      2.00000
     19     -11.6774      2.00000
     20     -11.4047      2.00000
     21     -11.1407      2.00000
     22     -10.9374      2.00000
     23     -10.6408      2.00000
     24     -10.5564      2.00000
     25     -10.4816      2.00000
     26     -10.3573      2.00000
     27     -10.1431      2.00000
     28      -9.9824      2.00000
     29      -9.5322      2.00000
     30      -9.2460      2.00000
     31      -7.5190      2.00000
     32      -7.4246      2.00000
     33      -7.2744      2.00000
     34      -7.1268      2.00000
     35      -6.4996      2.00000
     36      -6.4226      2.00000
     37      -6.4021      2.00000
     38      -6.3638      2.00000
     39      -6.3372      2.00000
     40      -6.2604      2.00000
     41      -6.2340      2.00000
     42      -6.1282      2.00000
     43      -5.9703      2.00000
     44      -5.8460      2.00000
     45      -5.7902      2.00000
     46      -5.6701      2.00000
     47      -5.6168      2.00000
     48      -5.4241      2.00000
     49      -5.3119      2.00000
     50      -5.2828      2.00000
     51      -5.1636      2.00000
     52      -5.0669      2.00000
     53      -4.9586      2.00000
     54      -4.9246      2.00000
     55      -4.8322      2.00000
     56      -4.7844      2.00000
     57      -4.6547      2.00000
     58      -4.6447      2.00000
     59      -4.5274      2.00000
     60      -4.4831      2.00000
     61      -4.3654      2.00000
     62      -4.2541      2.00000
     63      -3.9825      2.00000
     64      -3.9271      2.00000
     65      -3.8796      2.00000
     66      -3.8275      2.00000
     67      -3.7770      2.00000
     68      -3.6567      2.00000
     69      -3.5915      2.00000
     70      -3.5536      2.00000
     71      -3.4521      2.00000
     72      -3.3330      2.00000
     73      -3.2905      2.00000
     74      -3.2526      2.00000
     75      -3.1532      2.00000
     76      -3.0716      2.00000
     77      -2.9966      2.00000
     78      -2.9224      2.00000
     79      -2.7969      2.00000
     80      -2.6208      2.00000
     81      -2.4870      2.00000
     82      -2.2030      2.00001
     83      -2.1169      2.00014
     84      -1.9329      2.01015
     85      -0.6061     -0.00000
     86      -0.4072     -0.00000
     87      -0.3299     -0.00000
     88      -0.2659     -0.00000
     89      -0.0520     -0.00000
     90      -0.0292     -0.00000
     91       0.0615     -0.00000
     92       0.2342     -0.00000
     93       0.4927     -0.00000
     94       0.5640     -0.00000
     95       0.6672     -0.00000
     96       0.7910     -0.00000
     97       0.8257     -0.00000
     98       0.8514     -0.00000
     99       0.9253     -0.00000
    100       0.9888     -0.00000
    101       1.0961     -0.00000
    102       1.1178     -0.00000
    103       1.2130     -0.00000
    104       1.3462     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.4024      2.00000
      2     -15.1519      2.00000
      3     -14.9809      2.00000
      4     -14.9514      2.00000
      5     -14.7954      2.00000
      6     -14.7755      2.00000
      7     -14.6889      2.00000
      8     -14.5610      2.00000
      9     -14.3251      2.00000
     10     -14.2949      2.00000
     11     -14.1939      2.00000
     12     -14.0741      2.00000
     13     -14.0129      2.00000
     14     -13.8729      2.00000
     15     -13.8280      2.00000
     16     -13.6881      2.00000
     17     -13.0879      2.00000
     18     -12.8859      2.00000
     19     -11.5248      2.00000
     20     -11.3183      2.00000
     21     -11.1982      2.00000
     22     -11.1177      2.00000
     23     -11.0355      2.00000
     24     -10.9994      2.00000
     25     -10.8718      2.00000
     26     -10.7575      2.00000
     27     -10.4139      2.00000
     28     -10.1281      2.00000
     29      -9.9229      2.00000
     30      -9.8971      2.00000
     31      -7.6946      2.00000
     32      -7.6725      2.00000
     33      -7.4031      2.00000
     34      -7.3684      2.00000
     35      -6.5879      2.00000
     36      -6.5702      2.00000
     37      -6.5009      2.00000
     38      -6.3835      2.00000
     39      -6.3054      2.00000
     40      -6.2425      2.00000
     41      -6.2081      2.00000
     42      -6.0692      2.00000
     43      -6.0257      2.00000
     44      -5.8662      2.00000
     45      -5.8437      2.00000
     46      -5.7377      2.00000
     47      -5.5505      2.00000
     48      -5.4841      2.00000
     49      -5.3973      2.00000
     50      -5.2462      2.00000
     51      -5.2027      2.00000
     52      -5.1788      2.00000
     53      -5.0837      2.00000
     54      -5.0615      2.00000
     55      -4.9458      2.00000
     56      -4.9022      2.00000
     57      -4.8599      2.00000
     58      -4.7846      2.00000
     59      -4.6694      2.00000
     60      -4.5667      2.00000
     61      -4.5396      2.00000
     62      -4.3430      2.00000
     63      -4.2372      2.00000
     64      -4.1487      2.00000
     65      -3.9900      2.00000
     66      -3.9487      2.00000
     67      -3.8602      2.00000
     68      -3.8026      2.00000
     69      -3.7457      2.00000
     70      -3.6215      2.00000
     71      -3.6131      2.00000
     72      -3.5875      2.00000
     73      -3.5503      2.00000
     74      -3.5001      2.00000
     75      -3.1951      2.00000
     76      -3.0833      2.00000
     77      -2.9824      2.00000
     78      -2.9572      2.00000
     79      -2.8333      2.00000
     80      -2.8097      2.00000
     81      -2.6545      2.00000
     82      -2.5021      2.00000
     83      -2.0877      2.00031
     84      -1.9406      2.00883
     85      -0.4425     -0.00000
     86      -0.3140     -0.00000
     87      -0.1911     -0.00000
     88      -0.0860     -0.00000
     89      -0.0191     -0.00000
     90       0.1587     -0.00000
     91       0.2128     -0.00000
     92       0.2574     -0.00000
     93       0.4562     -0.00000
     94       0.5445     -0.00000
     95       0.6198     -0.00000
     96       0.6786     -0.00000
     97       0.7542     -0.00000
     98       0.8036     -0.00000
     99       0.8860     -0.00000
    100       0.8956     -0.00000
    101       0.9994     -0.00000
    102       1.0775     -0.00000
    103       1.1871     -0.00000
    104       1.2252     -0.00000


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


 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
 42.396 -71.799  -0.000  -0.023  -0.056  -0.000  -0.037  -0.090
-71.799 124.091   0.000   0.039   0.093   0.000   0.062   0.150
 -0.000   0.000   9.654   0.000  -0.000  15.385   0.000  -0.000
 -0.023   0.039   0.000   9.653  -0.001   0.000  15.383  -0.002
 -0.056   0.093  -0.000  -0.001   9.650  -0.000  -0.002  15.378
 -0.000   0.000  15.385   0.000  -0.000  24.526   0.000  -0.000
 -0.037   0.062   0.000  15.383  -0.002   0.000  24.523  -0.004
 -0.090   0.150  -0.000  -0.002  15.378  -0.000  -0.004  24.515
 -0.000   0.000  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.002   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.002   0.005  -0.000  -0.004  -0.001  -0.000  -0.007  -0.002
 -0.003   0.006   0.000   0.000  -0.005   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.111   0.260   0.000  -0.027  -0.066   0.000   0.000  -0.001   0.024   0.012
 -0.023   0.013   0.000  -0.043  -0.097   0.000   0.012   0.025   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.494   0.000   0.000  -0.743   0.000   0.000  -0.069   0.013   0.000   0.000   0.000
  0.111  -0.043   0.000   2.669   0.295   0.000  -0.811  -0.098   0.000   0.000  -0.036  -0.127  -0.063
  0.260  -0.097   0.000   0.295   2.842   0.000  -0.098  -0.826   0.000   0.000   0.019  -0.102  -0.093
  0.000   0.000  -0.743   0.000   0.000   0.243   0.000   0.000   0.020  -0.004   0.000   0.000   0.000
 -0.027   0.012   0.000  -0.811  -0.098   0.000   0.270   0.037   0.000   0.000   0.011   0.040   0.020
 -0.066   0.025   0.000  -0.098  -0.826   0.000   0.037   0.269   0.000   0.000  -0.006   0.035   0.031
  0.000   0.000  -0.069   0.000   0.000   0.020   0.000   0.000   0.022  -0.016   0.000   0.000   0.000
  0.000   0.000   0.013   0.000   0.000  -0.004   0.000   0.000  -0.016   0.036   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.036   0.019   0.000   0.011  -0.006   0.000   0.000   0.011   0.001   0.000
  0.024  -0.005   0.000  -0.127  -0.102   0.000   0.040   0.035   0.000   0.000   0.001   0.033   0.016
  0.012  -0.003   0.000  -0.063  -0.093   0.000   0.020   0.031   0.000   0.000   0.000   0.016   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0975: real time      0.1045
    FORLOC:  cpu time      0.0040: real time      0.0040
    FORNL :  cpu time      0.4724: real time      0.4725
    STRESS:  cpu time      0.9121: real time      0.9125
    FORCOR:  cpu time      0.0350: real time      0.0350
    FORHAR:  cpu time      0.0109: real time      0.0109
    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    22.18944    22.18944    22.18944
  Ewald   15190.82031 19550.90765-19619.95335    -0.00000    -0.00000   303.21562
  Hartree 16831.88228 20661.96250-16322.34427     0.00000    -0.00000   421.72190
  E(xc)    -614.48672  -613.49842  -618.63874    -0.00000     0.00000    -1.63453
  Local  -35041.70169-43211.95506 32903.67284     0.00000     0.00000  -733.69803
  n-local  2287.48621  2289.90492  2309.93574     0.00000     0.00000     8.79054
  augment  -522.27504  -519.51911  -527.60838     0.00000     0.00000    -2.58423
  Kinetic  1846.60863  1816.71221  1849.96202     0.00000     0.00000     3.84289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.52342    -3.29586    -2.78469     0.00000     0.00000    -0.34584
  in kB       0.35754    -2.25133    -1.90216     0.00000     0.00000    -0.23624
  external pressure =       -1.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.292E+02 -.146E-12 -.184E+03   0.384E+02 0.109E-13 0.188E+03   -.926E+01 0.405E-23 -.386E+01   -.729E-03 -.130E-13 0.223E-02
   -.633E+02 0.825E-12 0.919E+02   0.656E+02 0.996E-14 -.102E+03   -.221E+01 0.173E-23 0.104E+02   -.336E-02 -.451E-14 -.309E-02
   0.827E+02 0.441E-12 0.342E+03   -.808E+02 -.637E-14 -.353E+03   -.220E+01 0.560E-23 0.108E+02   -.640E-03 0.902E-15 -.626E-04
   0.277E+02 0.966E-12 0.185E+03   -.370E+02 0.426E-14 -.189E+03   0.932E+01 -.121E-22 0.386E+01   0.337E-02 0.122E-13 -.224E-03
   -.802E+02 -.103E-12 -.338E+03   0.774E+02 -.701E-14 0.348E+03   0.279E+01 0.126E-23 -.105E+02   0.211E-03 0.195E-13 0.581E-04
   0.620E+02 -.268E-12 -.965E+02   -.641E+02 -.812E-14 0.107E+03   0.222E+01 0.105E-23 -.108E+02   0.141E-02 0.282E-15 0.390E-02
   0.181E+03 -.529E-12 -.213E+03   -.185E+03 0.756E-15 0.202E+03   0.366E+01 0.121E-22 0.116E+02   -.429E-02 0.249E-15 0.956E-02
   -.162E+02 -.280E-12 -.353E+03   0.236E+02 -.903E-14 0.362E+03   -.744E+01 -.572E-24 -.948E+01   -.631E-02 0.616E-14 0.152E-02
   0.483E+02 -.617E-13 0.110E+02   -.404E+02 -.459E-14 -.278E+01   -.829E+01 0.140E-24 -.800E+01   -.127E-02 -.207E-14 0.574E-02
   -.188E+03 0.562E-13 0.207E+03   0.193E+03 -.114E-13 -.196E+03   -.413E+01 0.809E-25 -.113E+02   -.286E-03 -.258E-13 -.264E-02
   -.378E+02 -.213E-11 -.115E+02   0.293E+02 -.201E-15 0.380E+01   0.852E+01 -.180E-22 0.778E+01   0.556E-02 0.986E-14 0.509E-02
   0.117E+02 -.613E-12 0.361E+03   -.181E+02 -.586E-14 -.370E+03   0.704E+01 0.133E-22 0.968E+01   0.327E-02 -.263E-14 -.399E-03
   0.224E+03 -.575E-13 -.434E+03   -.226E+03 0.553E-15 0.439E+03   0.207E+01 -.117E-23 -.484E+01   -.143E-01 0.559E-14 0.663E-02
   0.142E+03 0.414E-14 -.304E+02   -.146E+03 0.821E-14 0.293E+02   0.380E+01 -.217E-23 0.115E+01   -.219E-02 -.775E-14 -.675E-03
   0.497E+02 0.837E-12 -.395E+03   -.547E+02 0.869E-14 0.395E+03   0.499E+01 -.878E-22 0.215E+00   -.779E-02 -.254E-13 0.658E-02
   0.174E+03 -.550E-12 0.211E+03   -.179E+03 0.435E-14 -.213E+03   0.488E+01 0.211E-22 0.233E+01   0.124E-02 0.177E-13 0.476E-02
   -.442E+02 -.195E-12 -.395E+03   0.433E+02 0.537E-14 0.398E+03   0.915E+00 -.260E-22 -.399E+01   -.127E-02 -.121E-13 0.243E-02
   0.770E+02 -.113E-11 -.876E+02   -.780E+02 0.375E-14 0.913E+02   0.993E+00 -.254E-23 -.397E+01   -.236E-02 -.275E-14 0.314E-02
   -.223E+03 -.685E-12 0.438E+03   0.225E+03 0.111E-13 -.443E+03   -.148E+01 0.112E-23 0.556E+01   -.180E-02 0.204E-13 -.268E-03
   -.143E+03 0.689E-12 0.269E+02   0.146E+03 -.962E-14 -.259E+02   -.356E+01 0.203E-25 -.950E+00   0.343E-02 0.590E-13 0.301E-04
   -.169E+03 0.897E-13 -.214E+03   0.174E+03 -.634E-14 0.217E+03   -.472E+01 -.202E-22 -.256E+01   0.102E-01 -.125E-13 0.395E-02
   -.488E+02 0.529E-14 0.388E+03   0.536E+02 0.113E-13 -.388E+03   -.534E+01 -.263E-24 -.979E+00   0.683E-02 0.526E-14 0.168E-02
   -.765E+02 0.105E-13 0.898E+02   0.774E+02 -.532E-14 -.936E+02   -.854E+00 -.134E-22 0.378E+01   0.647E-02 0.894E-15 -.451E-02
   0.426E+02 -.297E-13 0.393E+03   -.415E+02 0.502E-14 -.397E+03   -.114E+01 -.500E-22 0.389E+01   0.926E-03 -.666E-15 -.568E-03
   -.185E+03 -.789E-12 -.392E+03   0.189E+03 0.718E-14 0.396E+03   -.346E+01 0.951E-22 -.328E+01   0.189E-01 -.110E-12 -.152E-01
   0.403E+02 0.192E-12 -.301E+02   -.367E+02 0.139E-14 0.334E+02   -.372E+01 0.517E-24 -.327E+01   0.509E-02 -.249E-14 0.486E-02
   -.593E+02 0.185E-13 0.439E+03   0.586E+02 -.859E-14 -.444E+03   0.839E+00 -.114E-22 0.485E+01   0.547E-02 -.251E-13 -.230E-03
   -.438E+02 0.960E-13 0.333E+02   0.405E+02 -.562E-14 -.367E+02   0.333E+01 0.111E-22 0.339E+01   -.115E-01 0.738E-14 -.970E-02
   0.189E+03 0.250E-13 0.397E+03   -.193E+03 0.217E-14 -.401E+03   0.362E+01 -.657E-23 0.314E+01   -.124E-02 0.424E-14 0.848E-03
   0.552E+02 -.770E-13 -.440E+03   -.541E+02 -.128E-13 0.444E+03   -.116E+01 0.127E-23 -.470E+01   -.352E-02 0.120E-13 0.833E-02
 -----------------------------------------------------------------------------------------------
   -.208E-01 -.339E-11 0.151E-01   0.107E-12 -.586E-14 0.227E-12   0.119E-01 -.825E-22 -.514E-01   0.955E-02 -.649E-13 0.338E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.69986     -0.00000      5.97575        -0.069238     -0.000000      0.009014
     13.99192      1.92970      5.73965         0.039258      0.000000      0.058629
     23.95766      1.92970      0.31466        -0.267013      0.000000      0.337184
      6.74924      1.92970      2.66556         0.001382      0.000000     -0.070961
     16.33749      0.00000      8.30901        -0.052515      0.000000     -0.038102
      0.46960      0.00000      2.95473         0.169952     -0.000000     -0.260887
      4.19745      1.92970      6.60416        -0.078702      0.000000      0.006593
     11.59777     -0.00000      8.33719        -0.031260      0.000000      0.018558
     21.58880      0.00000      2.99462        -0.403893     -0.000000      0.257013
     10.28747      0.00000      2.14245        -0.011379      0.000000     -0.797508
     18.73196      1.92970      5.60836         0.040608     -0.000000      0.083989
      2.83872      1.92970      0.27477         0.647523      0.000000      0.315494
      3.47727      0.00000      8.06648        -0.038274      0.000000     -0.002754
      5.73666      0.00000      4.47688        -0.003690      0.000000      0.086653
      9.97727      1.92970      8.12523         0.017161      0.000000      0.017003
     19.93103      1.92970      2.66013         0.183674      0.000000      0.032104
     14.17501      1.92970      8.17980         0.036699      0.000000     -0.053609
     24.11857      1.92970      2.79232         0.055460     -0.000000     -0.264661
     10.91180      1.92970      0.57055        -0.016541     -0.000000      0.595537
      8.70445      1.92970      4.16537         0.083809     -0.000000      0.012216
     20.34126      0.00000      6.01279         0.021860     -0.000000     -0.052451
      4.49623      0.00000      0.60926        -0.519415      0.000000     -0.251944
     16.10471      0.00000      5.86868         0.045506      0.000000     -0.048852
      0.30895      0.00000      0.47684        -0.065691      0.000000      0.273545
     18.16280      1.92970      8.14669         0.084645     -0.000000     -0.103736
      2.34131      1.92970      2.75597        -0.109816     -0.000000     -0.038516
      7.93714      0.00000      1.20531         0.156708      0.000000      0.143230
     12.11768      0.00000      5.87136        -0.019283      0.000000     -0.005760
     22.08595      0.00000      0.51342         0.133145      0.000000     -0.279411
      6.54343      1.92970      7.47224        -0.030681      0.000000      0.022390
 -----------------------------------------------------------------------------------
    total drift:                                0.000699     -0.000000     -0.002498


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.21600240 eV

  energy  without entropy=     -130.24038516  energy(sigma->0) =     -130.22412999
 
 d Force = 0.6423756E-02[ 0.501E-02, 0.784E-02]  d Energy = 0.6425044E-02-0.129E-05
 d Force = 0.7182161E+01[ 0.717E+01, 0.719E+01]  d Ewald  = 0.7182182E+01-0.209E-04


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


    POTLOK:  cpu time      0.0352: real time      0.0353


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


 stress matrix after NEB project (eV)
      0.52342      0.00000     -0.34584
      0.00000     -3.29586      0.00000
     -0.34584      0.00000     -2.78469
  FORCES: max atom, RMS     0.133888    0.051237
  FORCE total and by dimension    0.280638    0.103736
  Stress total and by dimension    4.373832    3.295863
 Conjugate gradient step on ions:
 trial-energy change:   -0.006425  1 .order   -0.006424   -0.007840   -0.005008
  (g-gl).g = 0.758E-02      g.g   = 0.834E-02  gl.gl    = 0.110E-01
 g(Force)  = 0.834E-02   g(Stress)= 0.000E+00 ortho     =-0.605E-04
 gamma     =   0.69029
 trial     =   0.94520
 opt step  =   2.61688  (harmonic =   2.61688) maximal distance =0.03007320
 next E    =  -130.220430   (d E  =  -0.01085)


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


    WAVPRE:  cpu time      0.0096: real time      0.0198
    FEWALD:  cpu time      0.0005: real time      0.0008
    ORTHCH:  cpu time      0.1444: real time      0.1445
     LOOP+:  cpu time     13.9031: real time     14.0803


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


    POTLOK:  cpu time      0.0334: real time      0.0338
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      1.6395: real time      1.6411
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0968: real time      0.0968
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7730: real time      1.7751

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.1034245E-01  (-0.2421759E+00)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6608752 magnetization 

 Broyden mixing:
  rms(total) = 0.88123E-01    rms(broyden)= 0.88120E-01
  rms(prec ) = 0.88873E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15109.13981122
  -Hartree energ DENC   =    -21158.91521902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.34870963
  PAW double counting   =     12733.33663961   -12030.91757497
  entropy T*S    EENTRO =         0.02439349
  eigenvalues    EBANDS =     -1257.87969570
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.20566264 eV

  energy without entropy =     -130.23005613  energy(sigma->0) =     -130.21379381


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




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


    POTLOK:  cpu time      0.0343: real time      0.0454
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9504: real time      1.9545
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0966: real time      0.0966
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0847: real time      2.0999

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1564406E-01  (-0.1862480E-01)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6646378 magnetization 

 Broyden mixing:
  rms(total) = 0.35561E-01    rms(broyden)= 0.35556E-01
  rms(prec ) = 0.36390E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7440
  0.7440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15109.13981122
  -Hartree energ DENC   =    -21158.99039544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.36361174
  PAW double counting   =     12739.18811583   -12036.76809536
  entropy T*S    EENTRO =         0.02410529
  eigenvalues    EBANDS =     -1257.80592886
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22130670 eV

  energy without entropy =     -130.24541199  energy(sigma->0) =     -130.22934180


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0341: real time      0.0457
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0313: real time      2.0326
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0964: real time      0.0964
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1655: real time      2.1796

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.5784018E-03  (-0.4892219E-03)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6644398 magnetization 

 Broyden mixing:
  rms(total) = 0.26197E-01    rms(broyden)= 0.26197E-01
  rms(prec ) = 0.26594E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8938
  0.8938  0.8938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15109.13981122
  -Hartree energ DENC   =    -21158.99847289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.35868055
  PAW double counting   =     12737.29512712   -12034.87692614
  entropy T*S    EENTRO =         0.02364665
  eigenvalues    EBANDS =     -1257.79992606
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22072830 eV

  energy without entropy =     -130.24437495  energy(sigma->0) =     -130.22861052


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0346: real time      0.0471
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9105: real time      1.9120
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0980: real time      0.0980
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0464: real time      2.0593

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.2600720E-03  (-0.1140021E-03)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6640950 magnetization 

 Broyden mixing:
  rms(total) = 0.16324E-01    rms(broyden)= 0.16324E-01
  rms(prec ) = 0.16503E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0276
  1.1779  1.1779  0.7271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15109.13981122
  -Hartree energ DENC   =    -21158.99330671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.35855989
  PAW double counting   =     12735.26061453   -12032.84229862
  entropy T*S    EENTRO =         0.02340773
  eigenvalues    EBANDS =     -1257.80482884
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22046823 eV

  energy without entropy =     -130.24387596  energy(sigma->0) =     -130.22827081


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0338: real time      0.0447
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9756: real time      1.9766
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0961: real time      0.0961
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.1091: real time      2.1210

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.6416068E-04  (-0.2166973E-04)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6640884 magnetization 

 Broyden mixing:
  rms(total) = 0.89159E-02    rms(broyden)= 0.89159E-02
  rms(prec ) = 0.90410E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2335
  2.2504  0.9829  0.8503  0.8503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15109.13981122
  -Hartree energ DENC   =    -21158.98065087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.36125878
  PAW double counting   =     12733.51147401   -12031.09233497
  entropy T*S    EENTRO =         0.02319522
  eigenvalues    EBANDS =     -1257.81533225
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22040407 eV

  energy without entropy =     -130.24359929  energy(sigma->0) =     -130.22813581


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0448: real time      0.0452
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9271: real time      1.9281
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0962: real time      0.0962
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0717: real time      2.0732

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.2190875E-04  (-0.2150041E-04)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6639076 magnetization 

 Broyden mixing:
  rms(total) = 0.30713E-02    rms(broyden)= 0.30713E-02
  rms(prec ) = 0.31568E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2079
  2.3460  0.9279  0.9279  1.0721  0.7657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15109.13981122
  -Hartree energ DENC   =    -21158.96396816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.36324749
  PAW double counting   =     12730.96705368   -12028.54741769
  entropy T*S    EENTRO =         0.02279622
  eigenvalues    EBANDS =     -1257.83010229
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22038216 eV

  energy without entropy =     -130.24317839  energy(sigma->0) =     -130.22798090


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0341: real time      0.0432
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.8644: real time      1.8656
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.9012: real time      1.9115

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.4158401E-05  (-0.9640035E-05)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6639076 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15109.13981122
  -Hartree energ DENC   =    -21158.95637239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.36422172
  PAW double counting   =     12731.43056553   -12029.01061842
  entropy T*S    EENTRO =         0.02269085
  eigenvalues    EBANDS =     -1257.83693373
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22038632 eV

  energy without entropy =     -130.24307717  energy(sigma->0) =     -130.22794994


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5671       2 -95.4379       3 -95.6942       4 -94.5349       5 -95.4429
       6 -95.6899       7 -94.3702       8 -95.2639       9 -95.4545      10 -94.3915
      11 -95.3944      12 -95.4604      13 -92.1727      14 -92.5298      15 -93.0838
      16 -93.3228      17 -93.3835      18 -93.6895      19 -92.0549      20 -92.5948
      21 -93.2920      22 -93.1795      23 -93.4205      24 -93.7082      25 -93.4687
      26 -93.7131      27 -92.6019      28 -93.5399      29 -93.6210      30 -92.6293
 
 
 
 E-fermi :  -1.5187     XC(G=0):  -3.5659     alpha+bet : -3.4022

 Fermi energy:        -1.5187466607

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5864      2.00000
      2     -16.3512      2.00000
      3     -15.9540      2.00000
      4     -15.8056      2.00000
      5     -15.5260      2.00000
      6     -15.3753      2.00000
      7     -15.2143      2.00000
      8     -14.8726      2.00000
      9     -14.8394      2.00000
     10     -14.6796      2.00000
     11     -14.5879      2.00000
     12     -14.5058      2.00000
     13     -14.3910      2.00000
     14     -14.2829      2.00000
     15     -14.2660      2.00000
     16     -13.7162      2.00000
     17     -13.4702      2.00000
     18     -13.4267      2.00000
     19     -11.3582      2.00000
     20     -11.1386      2.00000
     21     -10.9407      2.00000
     22     -10.6210      2.00000
     23     -10.3221      2.00000
     24     -10.0644      2.00000
     25      -9.8387      2.00000
     26      -9.6810      2.00000
     27      -9.1403      2.00000
     28      -8.9644      2.00000
     29      -8.8962      2.00000
     30      -8.0053      2.00000
     31      -6.9831      2.00000
     32      -6.7429      2.00000
     33      -6.4978      2.00000
     34      -6.2753      2.00000
     35      -6.1708      2.00000
     36      -6.0604      2.00000
     37      -5.9426      2.00000
     38      -5.7585      2.00000
     39      -5.5492      2.00000
     40      -5.4648      2.00000
     41      -5.4249      2.00000
     42      -5.3025      2.00000
     43      -5.1648      2.00000
     44      -5.1605      2.00000
     45      -5.0691      2.00000
     46      -4.9085      2.00000
     47      -4.8593      2.00000
     48      -4.7018      2.00000
     49      -4.7008      2.00000
     50      -4.6606      2.00000
     51      -4.5629      2.00000
     52      -4.4407      2.00000
     53      -4.4218      2.00000
     54      -4.3467      2.00000
     55      -4.3276      2.00000
     56      -4.2195      2.00000
     57      -4.1980      2.00000
     58      -3.9991      2.00000
     59      -3.8932      2.00000
     60      -3.8526      2.00000
     61      -3.7464      2.00000
     62      -3.7380      2.00000
     63      -3.7083      2.00000
     64      -3.6608      2.00000
     65      -3.5492      2.00000
     66      -3.5487      2.00000
     67      -3.4257      2.00000
     68      -3.3551      2.00000
     69      -3.3318      2.00000
     70      -3.2299      2.00000
     71      -3.1758      2.00000
     72      -3.0777      2.00000
     73      -2.9723      2.00000
     74      -2.8689      2.00000
     75      -2.8562      2.00000
     76      -2.6845      2.00000
     77      -2.6805      2.00000
     78      -2.6363      2.00000
     79      -2.5712      2.00000
     80      -2.5355      2.00000
     81      -2.2649      2.00000
     82      -2.0379      2.00149
     83      -1.7090      2.03867
     84      -1.6244      1.77052
     85      -1.2316     -0.06080
     86      -1.1530     -0.02672
     87      -0.9092     -0.00014
     88      -0.8435     -0.00002
     89      -0.6246     -0.00000
     90      -0.5255     -0.00000
     91      -0.4400     -0.00000
     92      -0.2235     -0.00000
     93      -0.1329     -0.00000
     94       0.0118     -0.00000
     95       0.1454     -0.00000
     96       0.1631     -0.00000
     97       0.2070     -0.00000
     98       0.3638     -0.00000
     99       0.4459     -0.00000
    100       0.5089     -0.00000
    101       0.5343     -0.00000
    102       0.7210     -0.00000
    103       0.8099     -0.00000
    104       0.9153     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4997      2.00000
      2     -16.2647      2.00000
      3     -15.8725      2.00000
      4     -15.7239      2.00000
      5     -15.4399      2.00000
      6     -15.2992      2.00000
      7     -15.1437      2.00000
      8     -14.7952      2.00000
      9     -14.7731      2.00000
     10     -14.6138      2.00000
     11     -14.5665      2.00000
     12     -14.4644      2.00000
     13     -14.3541      2.00000
     14     -14.2714      2.00000
     15     -14.1939      2.00000
     16     -13.6507      2.00000
     17     -13.4533      2.00000
     18     -13.3806      2.00000
     19     -11.4118      2.00000
     20     -11.1827      2.00000
     21     -10.9465      2.00000
     22     -10.6371      2.00000
     23     -10.3641      2.00000
     24     -10.1116      2.00000
     25      -9.8823      2.00000
     26      -9.7105      2.00000
     27      -9.2762      2.00000
     28      -9.0933      2.00000
     29      -8.9589      2.00000
     30      -8.1532      2.00000
     31      -6.9193      2.00000
     32      -6.6877      2.00000
     33      -6.5012      2.00000
     34      -6.4598      2.00000
     35      -6.3282      2.00000
     36      -6.1686      2.00000
     37      -6.0982      2.00000
     38      -5.9442      2.00000
     39      -5.8660      2.00000
     40      -5.6578      2.00000
     41      -5.6161      2.00000
     42      -5.4747      2.00000
     43      -5.4606      2.00000
     44      -5.3879      2.00000
     45      -5.3131      2.00000
     46      -5.1296      2.00000
     47      -5.1035      2.00000
     48      -4.9356      2.00000
     49      -4.9188      2.00000
     50      -4.8447      2.00000
     51      -4.6219      2.00000
     52      -4.5978      2.00000
     53      -4.5225      2.00000
     54      -4.5065      2.00000
     55      -4.4407      2.00000
     56      -4.4107      2.00000
     57      -4.2906      2.00000
     58      -4.1847      2.00000
     59      -4.1030      2.00000
     60      -4.0011      2.00000
     61      -3.9283      2.00000
     62      -3.8812      2.00000
     63      -3.7860      2.00000
     64      -3.7307      2.00000
     65      -3.5583      2.00000
     66      -3.5497      2.00000
     67      -3.4233      2.00000
     68      -3.3802      2.00000
     69      -3.2201      2.00000
     70      -3.1495      2.00000
     71      -3.1299      2.00000
     72      -3.0689      2.00000
     73      -2.9735      2.00000
     74      -2.8886      2.00000
     75      -2.8456      2.00000
     76      -2.8163      2.00000
     77      -2.7742      2.00000
     78      -2.6789      2.00000
     79      -2.5668      2.00000
     80      -2.4816      2.00000
     81      -2.0085      2.00291
     82      -1.9440      2.01040
     83      -1.7218      2.05330
     84      -1.6868      1.99918
     85      -1.1223     -0.01692
     86      -0.7441     -0.00000
     87      -0.5964     -0.00000
     88      -0.4605     -0.00000
     89      -0.3336     -0.00000
     90      -0.2984     -0.00000
     91      -0.2202     -0.00000
     92      -0.1314     -0.00000
     93       0.0049     -0.00000
     94       0.0921     -0.00000
     95       0.1415     -0.00000
     96       0.2811     -0.00000
     97       0.3066     -0.00000
     98       0.4197     -0.00000
     99       0.6057     -0.00000
    100       0.6313     -0.00000
    101       0.7373     -0.00000
    102       0.7793     -0.00000
    103       0.8364     -0.00000
    104       0.9526     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2475      2.00000
      2     -16.0132      2.00000
      3     -15.6408      2.00000
      4     -15.4906      2.00000
      5     -15.1918      2.00000
      6     -15.0883      2.00000
      7     -14.9527      2.00000
      8     -14.6106      2.00000
      9     -14.5791      2.00000
     10     -14.5450      2.00000
     11     -14.4216      2.00000
     12     -14.3512      2.00000
     13     -14.2778      2.00000
     14     -14.2523      2.00000
     15     -14.0000      2.00000
     16     -13.4905      2.00000
     17     -13.4307      2.00000
     18     -13.2481      2.00000
     19     -11.5540      2.00000
     20     -11.3030      2.00000
     21     -10.9985      2.00000
     22     -10.7268      2.00000
     23     -10.4822      2.00000
     24     -10.2854      2.00000
     25     -10.0787      2.00000
     26      -9.8093      2.00000
     27      -9.6988      2.00000
     28      -9.5127      2.00000
     29      -9.1656      2.00000
     30      -8.6016      2.00000
     31      -7.1074      2.00000
     32      -6.9461      2.00000
     33      -6.8782      2.00000
     34      -6.6759      2.00000
     35      -6.6330      2.00000
     36      -6.4696      2.00000
     37      -6.2628      2.00000
     38      -6.1765      2.00000
     39      -6.0871      2.00000
     40      -5.9840      2.00000
     41      -5.9233      2.00000
     42      -5.8146      2.00000
     43      -5.7809      2.00000
     44      -5.7542      2.00000
     45      -5.6492      2.00000
     46      -5.5156      2.00000
     47      -5.3967      2.00000
     48      -5.3326      2.00000
     49      -5.2870      2.00000
     50      -5.1423      2.00000
     51      -5.0482      2.00000
     52      -4.9738      2.00000
     53      -4.7546      2.00000
     54      -4.7200      2.00000
     55      -4.6488      2.00000
     56      -4.5540      2.00000
     57      -4.4974      2.00000
     58      -4.4291      2.00000
     59      -4.3036      2.00000
     60      -4.2298      2.00000
     61      -4.1233      2.00000
     62      -4.0440      2.00000
     63      -3.9954      2.00000
     64      -3.8501      2.00000
     65      -3.6423      2.00000
     66      -3.6115      2.00000
     67      -3.4251      2.00000
     68      -3.4007      2.00000
     69      -3.3579      2.00000
     70      -3.3320      2.00000
     71      -3.2091      2.00000
     72      -3.1500      2.00000
     73      -3.0731      2.00000
     74      -3.0197      2.00000
     75      -2.9961      2.00000
     76      -2.9468      2.00000
     77      -2.8838      2.00000
     78      -2.8317      2.00000
     79      -2.6946      2.00000
     80      -2.3637      2.00000
     81      -2.2144      2.00001
     82      -2.1008      2.00031
     83      -1.8893      2.02498
     84      -1.8442      2.04360
     85      -0.8824     -0.00007
     86      -0.5311     -0.00000
     87      -0.3992     -0.00000
     88      -0.3045     -0.00000
     89      -0.1161     -0.00000
     90      -0.0631     -0.00000
     91       0.0507     -0.00000
     92       0.1568     -0.00000
     93       0.3943     -0.00000
     94       0.4433     -0.00000
     95       0.5344     -0.00000
     96       0.5921     -0.00000
     97       0.6313     -0.00000
     98       0.7007     -0.00000
     99       0.8599     -0.00000
    100       0.8957     -0.00000
    101       0.9465     -0.00000
    102       1.0244     -0.00000
    103       1.0872     -0.00000
    104       1.2073     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8565      2.00000
      2     -15.6237      2.00000
      3     -15.3037      2.00000
      4     -15.1469      2.00000
      5     -14.8621      2.00000
      6     -14.7753      2.00000
      7     -14.7127      2.00000
      8     -14.6473      2.00000
      9     -14.4325      2.00000
     10     -14.3720      2.00000
     11     -14.2796      2.00000
     12     -14.2025      2.00000
     13     -14.1769      2.00000
     14     -14.1334      2.00000
     15     -13.7728      2.00000
     16     -13.5452      2.00000
     17     -13.2731      2.00000
     18     -13.0549      2.00000
     19     -11.6598      2.00000
     20     -11.4021      2.00000
     21     -11.1254      2.00000
     22     -10.9308      2.00000
     23     -10.6316      2.00000
     24     -10.5583      2.00000
     25     -10.4784      2.00000
     26     -10.3418      2.00000
     27     -10.1424      2.00000
     28      -9.9932      2.00000
     29      -9.5481      2.00000
     30      -9.2579      2.00000
     31      -7.5015      2.00000
     32      -7.4077      2.00000
     33      -7.2692      2.00000
     34      -7.1303      2.00000
     35      -6.4867      2.00000
     36      -6.4164      2.00000
     37      -6.3933      2.00000
     38      -6.3567      2.00000
     39      -6.3314      2.00000
     40      -6.2613      2.00000
     41      -6.2303      2.00000
     42      -6.1238      2.00000
     43      -5.9569      2.00000
     44      -5.8378      2.00000
     45      -5.7792      2.00000
     46      -5.6703      2.00000
     47      -5.6015      2.00000
     48      -5.4306      2.00000
     49      -5.3093      2.00000
     50      -5.2950      2.00000
     51      -5.1624      2.00000
     52      -5.0650      2.00000
     53      -4.9504      2.00000
     54      -4.9216      2.00000
     55      -4.8253      2.00000
     56      -4.7913      2.00000
     57      -4.6503      2.00000
     58      -4.6468      2.00000
     59      -4.5307      2.00000
     60      -4.4903      2.00000
     61      -4.3680      2.00000
     62      -4.2559      2.00000
     63      -3.9835      2.00000
     64      -3.9282      2.00000
     65      -3.8749      2.00000
     66      -3.8300      2.00000
     67      -3.7856      2.00000
     68      -3.6533      2.00000
     69      -3.5913      2.00000
     70      -3.5477      2.00000
     71      -3.4565      2.00000
     72      -3.3317      2.00000
     73      -3.2885      2.00000
     74      -3.2468      2.00000
     75      -3.1411      2.00000
     76      -3.0598      2.00000
     77      -2.9946      2.00000
     78      -2.9458      2.00000
     79      -2.8067      2.00000
     80      -2.6211      2.00000
     81      -2.5088      2.00000
     82      -2.2187      2.00001
     83      -2.1203      2.00018
     84      -1.9432      2.01055
     85      -0.5894     -0.00000
     86      -0.3904     -0.00000
     87      -0.3196     -0.00000
     88      -0.2652     -0.00000
     89      -0.0478     -0.00000
     90      -0.0296     -0.00000
     91       0.0701     -0.00000
     92       0.2258     -0.00000
     93       0.5060     -0.00000
     94       0.5543     -0.00000
     95       0.6609     -0.00000
     96       0.7983     -0.00000
     97       0.8321     -0.00000
     98       0.8611     -0.00000
     99       0.9199     -0.00000
    100       0.9626     -0.00000
    101       1.1076     -0.00000
    102       1.1149     -0.00000
    103       1.2151     -0.00000
    104       1.3520     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3846      2.00000
      2     -15.1534      2.00000
      3     -14.9632      2.00000
      4     -14.9341      2.00000
      5     -14.7907      2.00000
      6     -14.7580      2.00000
      7     -14.7026      2.00000
      8     -14.5725      2.00000
      9     -14.3206      2.00000
     10     -14.2852      2.00000
     11     -14.1858      2.00000
     12     -14.0787      2.00000
     13     -14.0256      2.00000
     14     -13.8736      2.00000
     15     -13.8260      2.00000
     16     -13.6900      2.00000
     17     -13.1303      2.00000
     18     -12.8938      2.00000
     19     -11.5073      2.00000
     20     -11.3072      2.00000
     21     -11.1862      2.00000
     22     -11.1153      2.00000
     23     -11.0187      2.00000
     24     -10.9854      2.00000
     25     -10.8708      2.00000
     26     -10.7479      2.00000
     27     -10.4227      2.00000
     28     -10.1495      2.00000
     29      -9.9341      2.00000
     30      -9.9054      2.00000
     31      -7.6769      2.00000
     32      -7.6553      2.00000
     33      -7.4004      2.00000
     34      -7.3694      2.00000
     35      -6.5843      2.00000
     36      -6.5660      2.00000
     37      -6.4850      2.00000
     38      -6.3700      2.00000
     39      -6.3057      2.00000
     40      -6.2299      2.00000
     41      -6.2004      2.00000
     42      -6.0595      2.00000
     43      -6.0194      2.00000
     44      -5.8735      2.00000
     45      -5.8315      2.00000
     46      -5.7387      2.00000
     47      -5.5390      2.00000
     48      -5.4855      2.00000
     49      -5.3834      2.00000
     50      -5.2537      2.00000
     51      -5.1968      2.00000
     52      -5.1718      2.00000
     53      -5.0859      2.00000
     54      -5.0647      2.00000
     55      -4.9473      2.00000
     56      -4.9050      2.00000
     57      -4.8614      2.00000
     58      -4.7764      2.00000
     59      -4.6785      2.00000
     60      -4.5703      2.00000
     61      -4.5387      2.00000
     62      -4.3507      2.00000
     63      -4.2449      2.00000
     64      -4.1453      2.00000
     65      -3.9834      2.00000
     66      -3.9457      2.00000
     67      -3.8640      2.00000
     68      -3.8040      2.00000
     69      -3.7364      2.00000
     70      -3.6305      2.00000
     71      -3.6064      2.00000
     72      -3.5877      2.00000
     73      -3.5463      2.00000
     74      -3.5018      2.00000
     75      -3.1800      2.00000
     76      -3.0800      2.00000
     77      -2.9879      2.00000
     78      -2.9649      2.00000
     79      -2.8374      2.00000
     80      -2.8184      2.00000
     81      -2.6679      2.00000
     82      -2.5113      2.00000
     83      -2.1132      2.00022
     84      -1.9471      2.00985
     85      -0.4287     -0.00000
     86      -0.3000     -0.00000
     87      -0.1927     -0.00000
     88      -0.0773     -0.00000
     89      -0.0414     -0.00000
     90       0.1638     -0.00000
     91       0.2184     -0.00000
     92       0.2727     -0.00000
     93       0.4682     -0.00000
     94       0.5543     -0.00000
     95       0.6206     -0.00000
     96       0.6809     -0.00000
     97       0.7458     -0.00000
     98       0.8091     -0.00000
     99       0.8697     -0.00000
    100       0.9017     -0.00000
    101       0.9977     -0.00000
    102       1.0859     -0.00000
    103       1.1835     -0.00000
    104       1.2296     -0.00000


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


 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
 42.398 -71.803   0.000  -0.023  -0.056   0.000  -0.037  -0.090
-71.803 124.098  -0.000   0.039   0.093  -0.000   0.062   0.149
  0.000  -0.000   9.655   0.000   0.000  15.386   0.000   0.000
 -0.023   0.039   0.000   9.654  -0.001   0.000  15.384  -0.002
 -0.056   0.093   0.000  -0.001   9.651   0.000  -0.002  15.379
  0.000  -0.000  15.386   0.000   0.000  24.527   0.000   0.000
 -0.037   0.062   0.000  15.384  -0.002   0.000  24.524  -0.004
 -0.090   0.149   0.000  -0.002  15.379   0.000  -0.004  24.516
  0.000  -0.000  -0.004  -0.000   0.000  -0.007  -0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000  -0.004   0.000  -0.000
  0.001  -0.002  -0.000  -0.002   0.003  -0.000  -0.003   0.005
 -0.002   0.005  -0.000  -0.004  -0.001  -0.000  -0.007  -0.002
 -0.003   0.006  -0.000   0.000  -0.004  -0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.013  -0.023   0.000   0.111   0.260   0.000  -0.027  -0.066   0.000   0.000  -0.001   0.024   0.012
 -0.023   0.013   0.000  -0.043  -0.097   0.000   0.012   0.025   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.490   0.000   0.000  -0.741   0.000   0.000  -0.068   0.013   0.000   0.000   0.000
  0.111  -0.043   0.000   2.667   0.293   0.000  -0.810  -0.097   0.000   0.000  -0.036  -0.126  -0.063
  0.260  -0.097   0.000   0.293   2.834   0.000  -0.097  -0.822   0.000   0.000   0.019  -0.103  -0.093
  0.000   0.000  -0.741   0.000   0.000   0.242   0.000   0.000   0.019  -0.004   0.000   0.000   0.000
 -0.027   0.012   0.000  -0.810  -0.097   0.000   0.269   0.037   0.000   0.000   0.011   0.039   0.020
 -0.066   0.025   0.000  -0.097  -0.822   0.000   0.037   0.268   0.000   0.000  -0.006   0.035   0.030
  0.000   0.000  -0.068   0.000   0.000   0.019   0.000   0.000   0.022  -0.016   0.000   0.000   0.000
  0.000   0.000   0.013   0.000   0.000  -0.004   0.000   0.000  -0.016   0.036   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.036   0.019   0.000   0.011  -0.006   0.000   0.000   0.011   0.001   0.000
  0.024  -0.005   0.000  -0.126  -0.103   0.000   0.039   0.035   0.000   0.000   0.001   0.033   0.015
  0.012  -0.003   0.000  -0.063  -0.093   0.000   0.020   0.030   0.000   0.000   0.000   0.015   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0977: real time      0.0977
    FORLOC:  cpu time      0.0038: real time      0.0038
    FORNL :  cpu time      0.4713: real time      0.4714
    STRESS:  cpu time      0.9103: real time      0.9107
    FORCOR:  cpu time      0.0343: real time      0.0344
    FORHAR:  cpu time      0.0109: real time      0.0109
    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    22.18944    22.18944    22.18944
  Ewald   15194.06240 19535.62653-19620.56623     0.00000     0.00000   289.30838
  Hartree 16835.99162 20648.45813-16325.54849     0.00000    -0.00000   410.43774
  E(xc)    -614.44883  -613.48773  -618.64445     0.00000     0.00000    -1.62853
  Local  -35048.89388-43183.21174 32907.38315     0.00000    -0.00000  -708.75581
  n-local  2287.25338  2289.93579  2310.28914     0.00000     0.00000     8.63677
  augment  -522.24903  -519.54634  -527.66749     0.00000     0.00000    -2.60187
  Kinetic  1846.22258  1816.65425  1850.15382     0.00000     0.00000     4.15387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12768    -3.38167    -2.41111     0.00000     0.00000    -0.44946
  in kB       0.08721    -2.30994    -1.64697     0.00000     0.00000    -0.30702
  external pressure =       -1.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.288E+02 0.555E-13 -.184E+03   0.379E+02 -.607E-14 0.188E+03   -.924E+01 0.309E-24 -.389E+01   -.242E-02 0.381E-14 0.851E-03
   -.629E+02 -.190E-12 0.903E+02   0.652E+02 -.122E-14 -.101E+03   -.219E+01 -.218E-22 0.103E+02   -.471E-02 -.100E-13 -.515E-02
   0.827E+02 0.464E-12 0.342E+03   -.808E+02 -.660E-14 -.353E+03   -.222E+01 -.830E-23 0.108E+02   -.132E-02 -.507E-15 -.188E-03
   0.270E+02 0.904E-12 0.184E+03   -.363E+02 0.132E-13 -.188E+03   0.932E+01 0.256E-23 0.389E+01   0.592E-02 -.101E-13 0.744E-03
   -.798E+02 0.419E-13 -.337E+03   0.772E+02 -.392E-14 0.348E+03   0.268E+01 -.223E-23 -.105E+02   -.184E-03 0.574E-14 -.448E-03
   0.617E+02 -.141E-12 -.962E+02   -.638E+02 -.725E-14 0.107E+03   0.220E+01 -.425E-23 -.108E+02   0.380E-02 0.130E-14 0.221E-02
   0.180E+03 0.828E-12 -.214E+03   -.183E+03 0.377E-14 0.202E+03   0.357E+01 0.108E-22 0.117E+02   0.262E-03 0.581E-15 0.111E-01
   -.172E+02 0.253E-12 -.351E+03   0.248E+02 0.845E-14 0.361E+03   -.758E+01 0.593E-23 -.942E+01   -.559E-02 -.530E-14 -.119E-02
   0.485E+02 -.964E-13 0.118E+02   -.405E+02 -.139E-14 -.353E+01   -.830E+01 0.231E-22 -.797E+01   -.420E-02 0.225E-14 0.416E-02
   -.188E+03 -.506E-13 0.206E+03   0.192E+03 -.860E-14 -.196E+03   -.412E+01 0.235E-23 -.113E+02   -.178E-03 0.274E-14 -.332E-02
   -.368E+02 -.443E-12 -.122E+02   0.283E+02 -.132E-14 0.437E+01   0.856E+01 0.208E-22 0.781E+01   0.406E-02 0.538E-14 0.515E-02
   0.115E+02 -.563E-12 0.361E+03   -.179E+02 -.764E-14 -.370E+03   0.703E+01 0.497E-22 0.968E+01   0.683E-02 0.297E-14 0.624E-03
   0.223E+03 0.184E-12 -.433E+03   -.226E+03 -.156E-15 0.438E+03   0.215E+01 0.766E-23 -.471E+01   -.960E-02 0.147E-14 0.795E-02
   0.142E+03 -.589E-13 -.308E+02   -.145E+03 -.642E-14 0.297E+02   0.385E+01 -.514E-23 0.118E+01   0.717E-03 0.116E-13 0.394E-03
   0.495E+02 0.334E-12 -.396E+03   -.545E+02 -.298E-14 0.396E+03   0.498E+01 -.453E-22 0.148E+00   -.962E-02 0.233E-13 0.372E-02
   0.175E+03 -.638E-12 0.211E+03   -.179E+03 -.368E-14 -.214E+03   0.490E+01 -.161E-26 0.230E+01   -.116E-02 -.122E-13 0.360E-02
   -.441E+02 -.299E-12 -.395E+03   0.432E+02 -.135E-13 0.399E+03   0.956E+00 0.157E-22 -.398E+01   -.790E-03 -.349E-14 -.101E-02
   0.768E+02 -.120E-11 -.871E+02   -.778E+02 0.645E-15 0.908E+02   0.100E+01 -.131E-22 -.397E+01   -.215E-02 -.529E-15 0.912E-03
   -.223E+03 -.554E-12 0.438E+03   0.225E+03 0.116E-13 -.443E+03   -.147E+01 -.201E-24 0.556E+01   -.266E-02 -.229E-14 0.703E-03
   -.142E+03 0.177E-12 0.263E+02   0.146E+03 0.574E-14 -.253E+02   -.360E+01 0.615E-23 -.972E+00   0.393E-02 -.786E-14 -.521E-03
   -.168E+03 -.279E-13 -.215E+03   0.173E+03 0.449E-14 0.218E+03   -.468E+01 0.752E-23 -.255E+01   0.106E-01 -.622E-14 0.416E-02
   -.492E+02 -.566E-13 0.388E+03   0.540E+02 0.799E-14 -.388E+03   -.532E+01 0.444E-23 -.968E+00   0.119E-01 -.946E-14 0.305E-02
   -.750E+02 -.892E-14 0.902E+02   0.760E+02 0.742E-14 -.940E+02   -.911E+00 0.207E-23 0.384E+01   0.371E-02 0.499E-14 -.498E-02
   0.424E+02 0.165E-13 0.393E+03   -.413E+02 0.563E-14 -.397E+03   -.112E+01 0.945E-23 0.389E+01   0.225E-02 -.729E-14 -.466E-03
   -.183E+03 -.704E-12 -.392E+03   0.186E+03 -.806E-15 0.396E+03   -.354E+01 -.688E-23 -.323E+01   0.171E-01 -.256E-13 -.156E-01
   0.399E+02 0.181E-12 -.299E+02   -.363E+02 -.521E-15 0.331E+02   -.371E+01 -.408E-23 -.328E+01   0.940E-02 -.163E-14 0.424E-02
   -.595E+02 -.108E-12 0.439E+03   0.588E+02 -.102E-13 -.444E+03   0.846E+00 0.259E-22 0.485E+01   0.906E-02 0.162E-13 0.112E-02
   -.450E+02 -.120E-12 0.335E+02   0.417E+02 0.361E-14 -.369E+02   0.330E+01 0.575E-23 0.345E+01   -.133E-01 0.119E-15 -.139E-01
   0.189E+03 0.527E-13 0.397E+03   -.193E+03 0.343E-14 -.401E+03   0.364E+01 0.276E-23 0.312E+01   -.273E-02 0.777E-14 0.169E-03
   0.552E+02 -.650E-12 -.439E+03   -.541E+02 0.372E-15 0.444E+03   -.125E+01 -.130E-22 -.468E+01   -.525E-02 0.138E-14 0.674E-02
 -----------------------------------------------------------------------------------------------
   0.271E+00 -.242E-11 -.323E+00   0.995E-13 -.586E-14 0.171E-12   -.296E+00 0.787E-22 0.306E+00   0.237E-01 -.109E-13 0.148E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.69363     -0.00000      5.97450        -0.080941      0.000000     -0.000346
     13.99289      1.92970      5.74623         0.035504      0.000000     -0.030736
     23.95766      1.92970      0.31466        -0.274943      0.000000      0.332476
      6.74924      1.92970      2.66556         0.021963     -0.000000     -0.046860
     16.34031      0.00000      8.30283         0.036487      0.000000     -0.104996
      0.46960      0.00000      2.95473         0.162094      0.000000     -0.259380
      4.19073      1.92970      6.61823        -0.032339      0.000000     -0.082371
     11.59104     -0.00000      8.33127         0.013128     -0.000000      0.004513
     21.58880      0.00000      2.99462        -0.401370     -0.000000      0.251571
     10.28747      0.00000      2.14245        -0.013648     -0.000000     -0.799614
     18.74957      1.92970      5.60995        -0.010108      0.000000     -0.015438
      2.83872      1.92970      0.27477         0.639423      0.000000      0.319159
      3.45479      0.00000      8.06360        -0.050006     -0.000000      0.072536
      5.72997      0.00000      4.47341         0.022078     -0.000000      0.108473
      9.97355      1.92970      8.13987        -0.020845     -0.000000      0.001848
     19.93103      1.92970      2.66013         0.198802      0.000000      0.024905
     14.17808      1.92970      8.17974         0.054251     -0.000000      0.009637
     24.11857      1.92970      2.79232         0.061392      0.000000     -0.258413
     10.91180      1.92970      0.57055        -0.016708     -0.000000      0.597757
      8.70763      1.92970      4.17005         0.040309      0.000000     -0.013514
     20.35578      0.00000      6.01077         0.058869     -0.000000     -0.037857
      4.49623      0.00000      0.60926        -0.514050     -0.000000     -0.251418
     16.11237      0.00000      5.86149         0.005847     -0.000000     -0.019442
      0.30895      0.00000      0.47684        -0.058895     -0.000000      0.270976
     18.18201      1.92970      8.12740        -0.019310     -0.000000      0.042198
      2.34131      1.92970      2.75597        -0.106182      0.000000     -0.040709
      7.93714      0.00000      1.20531         0.163084     -0.000000      0.147147
     12.10838      0.00000      5.86123         0.012147     -0.000000      0.048936
     22.08595      0.00000      0.51342         0.139377     -0.000000     -0.289830
      6.54338      1.92970      7.47887        -0.065409     -0.000000      0.018796
 -----------------------------------------------------------------------------------
    total drift:                               -0.001327     -0.000000     -0.002374


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.22038632 eV

  energy  without entropy=     -130.24307717  energy(sigma->0) =     -130.22794994
 
 d Force = 0.4431129E-02[ 0.528E-05, 0.886E-02]  d Energy = 0.4383920E-02 0.472E-04
 d Force = 0.1265176E+02[ 0.126E+02, 0.127E+02]  d Ewald  = 0.1265187E+02-0.115E-03


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


    POTLOK:  cpu time      0.0354: real time      0.0355


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


 stress matrix after NEB project (eV)
      0.12768      0.00000     -0.44946
      0.00000     -3.38167      0.00000
     -0.44946      0.00000     -2.41111
  FORCES: max atom, RMS     0.111155    0.048101
  FORCE total and by dimension    0.263462    0.108473
  Stress total and by dimension    4.203501    3.381666


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


    WAVPRE:  cpu time      0.0174: real time      0.0186
    FEWALD:  cpu time      0.0006: real time      0.0006
    ORTHCH:  cpu time      0.1448: real time      0.1448
     LOOP+:  cpu time     15.8833: real time     15.9653


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


    POTLOK:  cpu time      0.0334: real time      0.0334
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6908: real time      1.7034
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0957: real time      0.0981
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8232: real time      1.8382

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.4200492E-03  (-0.4459424E-01)
 number of electron     167.9999925 magnetization 
 augmentation part      -24.6629961 magnetization 

 Broyden mixing:
  rms(total) = 0.41480E-01    rms(broyden)= 0.41479E-01
  rms(prec ) = 0.41774E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15102.34962613
  -Hartree energ DENC   =    -21152.26729572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.37652996
  PAW double counting   =     12731.28751917   -12028.86749930
  entropy T*S    EENTRO =         0.02244722
  eigenvalues    EBANDS =     -1257.72376209
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22080221 eV

  energy without entropy =     -130.24324943  energy(sigma->0) =     -130.22828462


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




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


    POTLOK:  cpu time      0.0353: real time      0.0441
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9420: real time      1.9434
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0967: real time      0.0967
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0773: real time      2.0876

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3054316E-02  (-0.3608571E-02)
 number of electron     167.9999925 magnetization 
 augmentation part      -24.6646782 magnetization 

 Broyden mixing:
  rms(total) = 0.15166E-01    rms(broyden)= 0.15164E-01
  rms(prec ) = 0.15580E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  0.7668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15102.34962613
  -Hartree energ DENC   =    -21152.18151614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38236203
  PAW double counting   =     12730.90553571   -12028.48434011
  entropy T*S    EENTRO =         0.02237443
  eigenvalues    EBANDS =     -1257.80786685
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22385653 eV

  energy without entropy =     -130.24623096  energy(sigma->0) =     -130.23131467


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0365: real time      0.0452
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      2.0215: real time      2.0228
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0970: real time      0.0971
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1584: real time      2.1684

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1368495E-03  (-0.9478297E-04)
 number of electron     167.9999925 magnetization 
 augmentation part      -24.6645990 magnetization 

 Broyden mixing:
  rms(total) = 0.11031E-01    rms(broyden)= 0.11031E-01
  rms(prec ) = 0.11213E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8267
  0.8267  0.8267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15102.34962613
  -Hartree energ DENC   =    -21152.09679020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38069145
  PAW double counting   =     12729.51640132   -12027.09526226
  entropy T*S    EENTRO =         0.02215653
  eigenvalues    EBANDS =     -1257.89385209
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22371968 eV

  energy without entropy =     -130.24587621  energy(sigma->0) =     -130.23110519


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0361: real time      0.0459
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      1.8659: real time      1.8672
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0961: real time      0.0961
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0019: real time      2.0130

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.4153813E-04  (-0.2252119E-04)
 number of electron     167.9999925 magnetization 
 augmentation part      -24.6645786 magnetization 

 Broyden mixing:
  rms(total) = 0.72154E-02    rms(broyden)= 0.72154E-02
  rms(prec ) = 0.73057E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0199
  0.7700  1.1448  1.1448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15102.34962613
  -Hartree energ DENC   =    -21152.04687634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38092744
  PAW double counting   =     12728.65744334   -12026.23589452
  entropy T*S    EENTRO =         0.02207022
  eigenvalues    EBANDS =     -1257.94381187
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22367814 eV

  energy without entropy =     -130.24574836  energy(sigma->0) =     -130.23103488


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0351: real time      0.0465
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.8188: real time      1.8263
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0958: real time      0.0958
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.9531: real time      1.9721

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1442024E-04  (-0.4476085E-05)
 number of electron     167.9999925 magnetization 
 augmentation part      -24.6646303 magnetization 

 Broyden mixing:
  rms(total) = 0.39823E-02    rms(broyden)= 0.39823E-02
  rms(prec ) = 0.40459E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2887
  2.4723  0.9558  0.8633  0.8633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15102.34962613
  -Hartree energ DENC   =    -21151.99298520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38250088
  PAW double counting   =     12727.67472981   -12025.25257893
  entropy T*S    EENTRO =         0.02198706
  eigenvalues    EBANDS =     -1257.99663404
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22366372 eV

  energy without entropy =     -130.24565078  energy(sigma->0) =     -130.23099274


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0356: real time      0.0445
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.8054: real time      1.8061
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8442: real time      1.8540

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.4703967E-05  (-0.5946062E-05)
 number of electron     167.9999925 magnetization 
 augmentation part      -24.6646303 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15102.34962613
  -Hartree energ DENC   =    -21151.90928381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.38402664
  PAW double counting   =     12726.28444979   -12023.86162946
  entropy T*S    EENTRO =         0.02181051
  eigenvalues    EBANDS =     -1258.07929787
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22365902 eV

  energy without entropy =     -130.24546953  energy(sigma->0) =     -130.23092919


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5649       2 -95.4457       3 -95.6895       4 -94.5528       5 -95.4384
       6 -95.6866       7 -94.3770       8 -95.2631       9 -95.4486      10 -94.4006
      11 -95.3939      12 -95.4620      13 -92.1734      14 -92.5423      15 -93.0846
      16 -93.3191      17 -93.3853      18 -93.6859      19 -92.0630      20 -92.5962
      21 -93.2941      22 -93.1807      23 -93.4284      24 -93.7054      25 -93.4673
      26 -93.7117      27 -92.6181      28 -93.5404      29 -93.6153      30 -92.6336
 
 
 
 E-fermi :  -1.5292     XC(G=0):  -3.5664     alpha+bet : -3.4022

 Fermi energy:        -1.5291501305

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5828      2.00000
      2     -16.3546      2.00000
      3     -15.9513      2.00000
      4     -15.8036      2.00000
      5     -15.5308      2.00000
      6     -15.3763      2.00000
      7     -15.2140      2.00000
      8     -14.8746      2.00000
      9     -14.8378      2.00000
     10     -14.6773      2.00000
     11     -14.5844      2.00000
     12     -14.5038      2.00000
     13     -14.3897      2.00000
     14     -14.2890      2.00000
     15     -14.2666      2.00000
     16     -13.7143      2.00000
     17     -13.4768      2.00000
     18     -13.4366      2.00000
     19     -11.3545      2.00000
     20     -11.1460      2.00000
     21     -10.9390      2.00000
     22     -10.6221      2.00000
     23     -10.3285      2.00000
     24     -10.0637      2.00000
     25      -9.8423      2.00000
     26      -9.6900      2.00000
     27      -9.1385      2.00000
     28      -8.9685      2.00000
     29      -8.9062      2.00000
     30      -8.0175      2.00000
     31      -6.9799      2.00000
     32      -6.7453      2.00000
     33      -6.4957      2.00000
     34      -6.2725      2.00000
     35      -6.1710      2.00000
     36      -6.0660      2.00000
     37      -5.9469      2.00000
     38      -5.7551      2.00000
     39      -5.5473      2.00000
     40      -5.4649      2.00000
     41      -5.4280      2.00000
     42      -5.2986      2.00000
     43      -5.1759      2.00000
     44      -5.1566      2.00000
     45      -5.0691      2.00000
     46      -4.9088      2.00000
     47      -4.8588      2.00000
     48      -4.7071      2.00000
     49      -4.6989      2.00000
     50      -4.6598      2.00000
     51      -4.5617      2.00000
     52      -4.4393      2.00000
     53      -4.4189      2.00000
     54      -4.3395      2.00000
     55      -4.3297      2.00000
     56      -4.2228      2.00000
     57      -4.1897      2.00000
     58      -3.9994      2.00000
     59      -3.8957      2.00000
     60      -3.8602      2.00000
     61      -3.7428      2.00000
     62      -3.7357      2.00000
     63      -3.7048      2.00000
     64      -3.6595      2.00000
     65      -3.5556      2.00000
     66      -3.5501      2.00000
     67      -3.4234      2.00000
     68      -3.3594      2.00000
     69      -3.3362      2.00000
     70      -3.2358      2.00000
     71      -3.1741      2.00000
     72      -3.0833      2.00000
     73      -2.9710      2.00000
     74      -2.8733      2.00000
     75      -2.8578      2.00000
     76      -2.6876      2.00000
     77      -2.6827      2.00000
     78      -2.6375      2.00000
     79      -2.5781      2.00000
     80      -2.5368      2.00000
     81      -2.2717      2.00000
     82      -2.0431      2.00169
     83      -1.7170      2.03530
     84      -1.6331      1.76130
     85      -1.2280     -0.05480
     86      -1.1519     -0.02270
     87      -0.9083     -0.00010
     88      -0.8376     -0.00001
     89      -0.6210     -0.00000
     90      -0.5238     -0.00000
     91      -0.4403     -0.00000
     92      -0.2216     -0.00000
     93      -0.1299     -0.00000
     94       0.0111     -0.00000
     95       0.1550     -0.00000
     96       0.1670     -0.00000
     97       0.2089     -0.00000
     98       0.3546     -0.00000
     99       0.4407     -0.00000
    100       0.5094     -0.00000
    101       0.5321     -0.00000
    102       0.7161     -0.00000
    103       0.8114     -0.00000
    104       0.9149     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4961      2.00000
      2     -16.2683      2.00000
      3     -15.8698      2.00000
      4     -15.7221      2.00000
      5     -15.4448      2.00000
      6     -15.3002      2.00000
      7     -15.1435      2.00000
      8     -14.7973      2.00000
      9     -14.7718      2.00000
     10     -14.6117      2.00000
     11     -14.5632      2.00000
     12     -14.4626      2.00000
     13     -14.3526      2.00000
     14     -14.2776      2.00000
     15     -14.1950      2.00000
     16     -13.6482      2.00000
     17     -13.4604      2.00000
     18     -13.3905      2.00000
     19     -11.4082      2.00000
     20     -11.1892      2.00000
     21     -10.9448      2.00000
     22     -10.6378      2.00000
     23     -10.3700      2.00000
     24     -10.1107      2.00000
     25      -9.8842      2.00000
     26      -9.7200      2.00000
     27      -9.2741      2.00000
     28      -9.0962      2.00000
     29      -8.9687      2.00000
     30      -8.1642      2.00000
     31      -6.9162      2.00000
     32      -6.6896      2.00000
     33      -6.4981      2.00000
     34      -6.4579      2.00000
     35      -6.3318      2.00000
     36      -6.1660      2.00000
     37      -6.0958      2.00000
     38      -5.9471      2.00000
     39      -5.8669      2.00000
     40      -5.6553      2.00000
     41      -5.6163      2.00000
     42      -5.4749      2.00000
     43      -5.4620      2.00000
     44      -5.3951      2.00000
     45      -5.3124      2.00000
     46      -5.1283      2.00000
     47      -5.1035      2.00000
     48      -4.9350      2.00000
     49      -4.9205      2.00000
     50      -4.8416      2.00000
     51      -4.6198      2.00000
     52      -4.5922      2.00000
     53      -4.5173      2.00000
     54      -4.5053      2.00000
     55      -4.4421      2.00000
     56      -4.4109      2.00000
     57      -4.2940      2.00000
     58      -4.1843      2.00000
     59      -4.1093      2.00000
     60      -4.0009      2.00000
     61      -3.9318      2.00000
     62      -3.8828      2.00000
     63      -3.7860      2.00000
     64      -3.7312      2.00000
     65      -3.5612      2.00000
     66      -3.5564      2.00000
     67      -3.4258      2.00000
     68      -3.3871      2.00000
     69      -3.2200      2.00000
     70      -3.1503      2.00000
     71      -3.1308      2.00000
     72      -3.0687      2.00000
     73      -2.9742      2.00000
     74      -2.8932      2.00000
     75      -2.8492      2.00000
     76      -2.8152      2.00000
     77      -2.7753      2.00000
     78      -2.6793      2.00000
     79      -2.5718      2.00000
     80      -2.4865      2.00000
     81      -2.0130      2.00329
     82      -1.9517      2.01092
     83      -1.7305      2.05165
     84      -1.6961      1.99689
     85      -1.1182     -0.01334
     86      -0.7379     -0.00000
     87      -0.5948     -0.00000
     88      -0.4603     -0.00000
     89      -0.3334     -0.00000
     90      -0.2976     -0.00000
     91      -0.2164     -0.00000
     92      -0.1284     -0.00000
     93       0.0047     -0.00000
     94       0.0923     -0.00000
     95       0.1424     -0.00000
     96       0.2829     -0.00000
     97       0.3078     -0.00000
     98       0.4201     -0.00000
     99       0.6065     -0.00000
    100       0.6318     -0.00000
    101       0.7318     -0.00000
    102       0.7784     -0.00000
    103       0.8343     -0.00000
    104       0.9441     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2439      2.00000
      2     -16.0172      2.00000
      3     -15.6379      2.00000
      4     -15.4894      2.00000
      5     -15.1965      2.00000
      6     -15.0893      2.00000
      7     -14.9533      2.00000
      8     -14.6090      2.00000
      9     -14.5815      2.00000
     10     -14.5424      2.00000
     11     -14.4208      2.00000
     12     -14.3508      2.00000
     13     -14.2800      2.00000
     14     -14.2538      2.00000
     15     -14.0030      2.00000
     16     -13.4904      2.00000
     17     -13.4344      2.00000
     18     -13.2586      2.00000
     19     -11.5504      2.00000
     20     -11.3065      2.00000
     21     -10.9966      2.00000
     22     -10.7261      2.00000
     23     -10.4861      2.00000
     24     -10.2839      2.00000
     25     -10.0783      2.00000
     26      -9.8175      2.00000
     27      -9.6963      2.00000
     28      -9.5138      2.00000
     29      -9.1725      2.00000
     30      -8.6094      2.00000
     31      -7.1042      2.00000
     32      -6.9454      2.00000
     33      -6.8754      2.00000
     34      -6.6730      2.00000
     35      -6.6359      2.00000
     36      -6.4702      2.00000
     37      -6.2619      2.00000
     38      -6.1747      2.00000
     39      -6.0884      2.00000
     40      -5.9851      2.00000
     41      -5.9251      2.00000
     42      -5.8153      2.00000
     43      -5.7800      2.00000
     44      -5.7529      2.00000
     45      -5.6495      2.00000
     46      -5.5152      2.00000
     47      -5.3957      2.00000
     48      -5.3318      2.00000
     49      -5.2850      2.00000
     50      -5.1404      2.00000
     51      -5.0480      2.00000
     52      -4.9757      2.00000
     53      -4.7586      2.00000
     54      -4.7199      2.00000
     55      -4.6511      2.00000
     56      -4.5568      2.00000
     57      -4.4958      2.00000
     58      -4.4299      2.00000
     59      -4.3086      2.00000
     60      -4.2341      2.00000
     61      -4.1251      2.00000
     62      -4.0443      2.00000
     63      -4.0024      2.00000
     64      -3.8544      2.00000
     65      -3.6431      2.00000
     66      -3.6134      2.00000
     67      -3.4263      2.00000
     68      -3.3996      2.00000
     69      -3.3611      2.00000
     70      -3.3384      2.00000
     71      -3.2102      2.00000
     72      -3.1468      2.00000
     73      -3.0736      2.00000
     74      -3.0198      2.00000
     75      -2.9931      2.00000
     76      -2.9492      2.00000
     77      -2.8894      2.00000
     78      -2.8334      2.00000
     79      -2.6983      2.00000
     80      -2.3691      2.00000
     81      -2.2212      2.00001
     82      -2.1126      2.00029
     83      -1.8941      2.02699
     84      -1.8561      2.04295
     85      -0.8783     -0.00004
     86      -0.5258     -0.00000
     87      -0.3980     -0.00000
     88      -0.3037     -0.00000
     89      -0.1174     -0.00000
     90      -0.0584     -0.00000
     91       0.0502     -0.00000
     92       0.1547     -0.00000
     93       0.3934     -0.00000
     94       0.4434     -0.00000
     95       0.5361     -0.00000
     96       0.5908     -0.00000
     97       0.6282     -0.00000
     98       0.7010     -0.00000
     99       0.8580     -0.00000
    100       0.8959     -0.00000
    101       0.9407     -0.00000
    102       1.0153     -0.00000
    103       1.0798     -0.00000
    104       1.2029     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8529      2.00000
      2     -15.6284      2.00000
      3     -15.3007      2.00000
      4     -15.1470      2.00000
      5     -14.8617      2.00000
      6     -14.7801      2.00000
      7     -14.7154      2.00000
      8     -14.6438      2.00000
      9     -14.4359      2.00000
     10     -14.3747      2.00000
     11     -14.2825      2.00000
     12     -14.1996      2.00000
     13     -14.1770      2.00000
     14     -14.1346      2.00000
     15     -13.7798      2.00000
     16     -13.5551      2.00000
     17     -13.2644      2.00000
     18     -13.0652      2.00000
     19     -11.6562      2.00000
     20     -11.4016      2.00000
     21     -11.1231      2.00000
     22     -10.9281      2.00000
     23     -10.6297      2.00000
     24     -10.5595      2.00000
     25     -10.4767      2.00000
     26     -10.3385      2.00000
     27     -10.1413      2.00000
     28      -9.9978      2.00000
     29      -9.5510      2.00000
     30      -9.2633      2.00000
     31      -7.4982      2.00000
     32      -7.4046      2.00000
     33      -7.2700      2.00000
     34      -7.1341      2.00000
     35      -6.4850      2.00000
     36      -6.4191      2.00000
     37      -6.3934      2.00000
     38      -6.3565      2.00000
     39      -6.3346      2.00000
     40      -6.2634      2.00000
     41      -6.2285      2.00000
     42      -6.1233      2.00000
     43      -5.9543      2.00000
     44      -5.8374      2.00000
     45      -5.7783      2.00000
     46      -5.6672      2.00000
     47      -5.5989      2.00000
     48      -5.4309      2.00000
     49      -5.3109      2.00000
     50      -5.2973      2.00000
     51      -5.1649      2.00000
     52      -5.0699      2.00000
     53      -4.9512      2.00000
     54      -4.9228      2.00000
     55      -4.8252      2.00000
     56      -4.7939      2.00000
     57      -4.6513      2.00000
     58      -4.6480      2.00000
     59      -4.5358      2.00000
     60      -4.4955      2.00000
     61      -4.3696      2.00000
     62      -4.2579      2.00000
     63      -3.9867      2.00000
     64      -3.9303      2.00000
     65      -3.8778      2.00000
     66      -3.8323      2.00000
     67      -3.7876      2.00000
     68      -3.6558      2.00000
     69      -3.5918      2.00000
     70      -3.5471      2.00000
     71      -3.4593      2.00000
     72      -3.3334      2.00000
     73      -3.2913      2.00000
     74      -3.2481      2.00000
     75      -3.1385      2.00000
     76      -3.0599      2.00000
     77      -2.9990      2.00000
     78      -2.9437      2.00000
     79      -2.8163      2.00000
     80      -2.6298      2.00000
     81      -2.5122      2.00000
     82      -2.2248      2.00001
     83      -2.1281      2.00019
     84      -1.9545      2.01039
     85      -0.5864     -0.00000
     86      -0.3876     -0.00000
     87      -0.3192     -0.00000
     88      -0.2672     -0.00000
     89      -0.0500     -0.00000
     90      -0.0286     -0.00000
     91       0.0768     -0.00000
     92       0.2235     -0.00000
     93       0.5076     -0.00000
     94       0.5524     -0.00000
     95       0.6613     -0.00000
     96       0.7943     -0.00000
     97       0.8308     -0.00000
     98       0.8619     -0.00000
     99       0.9079     -0.00000
    100       0.9599     -0.00000
    101       1.0959     -0.00000
    102       1.1137     -0.00000
    103       1.2095     -0.00000
    104       1.3497     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3810      2.00000
      2     -15.1593      2.00000
      3     -14.9597      2.00000
      4     -14.9309      2.00000
      5     -14.7927      2.00000
      6     -14.7545      2.00000
      7     -14.7089      2.00000
      8     -14.5775      2.00000
      9     -14.3266      2.00000
     10     -14.2830      2.00000
     11     -14.1829      2.00000
     12     -14.0800      2.00000
     13     -14.0265      2.00000
     14     -13.8779      2.00000
     15     -13.8366      2.00000
     16     -13.7019      2.00000
     17     -13.1190      2.00000
     18     -12.9027      2.00000
     19     -11.5038      2.00000
     20     -11.3032      2.00000
     21     -11.1835      2.00000
     22     -11.1114      2.00000
     23     -11.0153      2.00000
     24     -10.9827      2.00000
     25     -10.8680      2.00000
     26     -10.7461      2.00000
     27     -10.4221      2.00000
     28     -10.1494      2.00000
     29      -9.9341      2.00000
     30      -9.9121      2.00000
     31      -7.6734      2.00000
     32      -7.6520      2.00000
     33      -7.4035      2.00000
     34      -7.3733      2.00000
     35      -6.5905      2.00000
     36      -6.5723      2.00000
     37      -6.4827      2.00000
     38      -6.3675      2.00000
     39      -6.3044      2.00000
     40      -6.2306      2.00000
     41      -6.1974      2.00000
     42      -6.0595      2.00000
     43      -6.0190      2.00000
     44      -5.8745      2.00000
     45      -5.8304      2.00000
     46      -5.7374      2.00000
     47      -5.5384      2.00000
     48      -5.4851      2.00000
     49      -5.3811      2.00000
     50      -5.2558      2.00000
     51      -5.1993      2.00000
     52      -5.1713      2.00000
     53      -5.0894      2.00000
     54      -5.0667      2.00000
     55      -4.9496      2.00000
     56      -4.9109      2.00000
     57      -4.8646      2.00000
     58      -4.7772      2.00000
     59      -4.6822      2.00000
     60      -4.5732      2.00000
     61      -4.5397      2.00000
     62      -4.3558      2.00000
     63      -4.2488      2.00000
     64      -4.1494      2.00000
     65      -3.9830      2.00000
     66      -3.9486      2.00000
     67      -3.8641      2.00000
     68      -3.8050      2.00000
     69      -3.7378      2.00000
     70      -3.6318      2.00000
     71      -3.6094      2.00000
     72      -3.5911      2.00000
     73      -3.5496      2.00000
     74      -3.4999      2.00000
     75      -3.1776      2.00000
     76      -3.0797      2.00000
     77      -2.9885      2.00000
     78      -2.9671      2.00000
     79      -2.8478      2.00000
     80      -2.8278      2.00000
     81      -2.6713      2.00000
     82      -2.5186      2.00000
     83      -2.1144      2.00028
     84      -1.9615      2.00916
     85      -0.4284     -0.00000
     86      -0.2979     -0.00000
     87      -0.1990     -0.00000
     88      -0.0769     -0.00000
     89      -0.0418     -0.00000
     90       0.1657     -0.00000
     91       0.2210     -0.00000
     92       0.2752     -0.00000
     93       0.4687     -0.00000
     94       0.5555     -0.00000
     95       0.6232     -0.00000
     96       0.6813     -0.00000
     97       0.7453     -0.00000
     98       0.8098     -0.00000
     99       0.8689     -0.00000
    100       0.8948     -0.00000
    101       0.9897     -0.00000
    102       1.0844     -0.00000
    103       1.1764     -0.00000
    104       1.2224     -0.00000


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


 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
 42.398 -71.803  -0.000  -0.024  -0.057  -0.000  -0.038  -0.091
-71.803 124.099   0.000   0.039   0.094   0.000   0.063   0.151
 -0.000   0.000   9.655   0.000   0.000  15.386   0.000   0.000
 -0.024   0.039   0.000   9.654  -0.001   0.000  15.384  -0.002
 -0.057   0.094   0.000  -0.001   9.651   0.000  -0.002  15.379
 -0.000   0.000  15.386   0.000   0.000  24.528   0.000   0.000
 -0.038   0.063   0.000  15.384  -0.002   0.000  24.524  -0.004
 -0.091   0.151   0.000  -0.002  15.379   0.000  -0.004  24.516
  0.000  -0.000  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.002   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.002   0.005  -0.000  -0.004  -0.001  -0.000  -0.007  -0.003
 -0.004   0.006  -0.000   0.000  -0.005  -0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.013  -0.023   0.000   0.109   0.257   0.000  -0.026  -0.064   0.000   0.000  -0.001   0.024   0.012
 -0.023   0.013   0.000  -0.044  -0.098   0.000   0.012   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.486   0.000   0.000  -0.740   0.000   0.000  -0.068   0.013   0.000   0.000   0.000
  0.109  -0.044   0.000   2.679   0.312   0.000  -0.815  -0.105   0.000   0.000  -0.036  -0.129  -0.065
  0.257  -0.098   0.000   0.312   2.859   0.000  -0.105  -0.832   0.000   0.000   0.019  -0.106  -0.095
  0.000   0.000  -0.740   0.000   0.000   0.241   0.000   0.000   0.020  -0.004   0.000   0.000   0.000
 -0.026   0.012   0.000  -0.815  -0.105   0.000   0.271   0.040   0.000   0.000   0.011   0.040   0.020
 -0.064   0.026   0.000  -0.105  -0.832   0.000   0.040   0.272   0.000   0.000  -0.006   0.036   0.031
  0.000   0.000  -0.068   0.000   0.000   0.020   0.000   0.000   0.022  -0.016   0.000   0.000   0.000
  0.000   0.000   0.013   0.000   0.000  -0.004   0.000   0.000  -0.016   0.036   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.036   0.019   0.000   0.011  -0.006   0.000   0.000   0.011   0.001  -0.000
  0.024  -0.005   0.000  -0.129  -0.106   0.000   0.040   0.036   0.000   0.000   0.001   0.033   0.016
  0.012  -0.003   0.000  -0.065  -0.095   0.000   0.020   0.031   0.000   0.000  -0.000   0.016   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0984: real time      0.0987
    FORLOC:  cpu time      0.0040: real time      0.0040
    FORNL :  cpu time      0.4738: real time      0.4739
    STRESS:  cpu time      0.9108: real time      0.9113
    FORCOR:  cpu time      0.0351: real time      0.0354
    FORHAR:  cpu time      0.0108: real time      0.0108
    MIXING:  cpu time      0.0008: real time      0.0008
    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    22.18944    22.18944    22.18944
  Ewald   15195.86099 19526.50292-19620.03139    -0.00000     0.00000   282.09232
  Hartree 16836.98039 20640.90460-16326.06945     0.00000    -0.00000   403.92412
  E(xc)    -614.43134  -613.46024  -618.63417     0.00000     0.00000    -1.63759
  Local  -35051.53278-43166.62608 32907.41173     0.00000    -0.00000  -695.07492
  n-local  2287.26462  2289.74531  2310.43569    -0.00000     0.00000     8.70817
  augment  -522.25538  -519.56895  -527.69288     0.00000    -0.00000    -2.61613
  Kinetic  1845.94507  1816.76810  1850.08974     0.00000     0.00000     4.26854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02100    -3.54490    -2.30130     0.00000     0.00000    -0.33550
  in kB       0.01435    -2.42144    -1.57196     0.00000     0.00000    -0.22917
  external pressure =       -1.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.291E+02 -.509E-13 -.184E+03   0.383E+02 0.317E-14 0.188E+03   -.921E+01 -.296E-23 -.384E+01   -.717E-02 0.176E-14 0.110E-02
   -.625E+02 0.337E-12 0.900E+02   0.647E+02 0.110E-14 -.100E+03   -.218E+01 -.642E-23 0.103E+02   0.190E-02 0.384E-14 -.408E-02
   0.826E+02 0.624E-12 0.343E+03   -.807E+02 -.602E-14 -.353E+03   -.223E+01 -.764E-23 0.108E+02   -.162E-03 0.930E-15 0.131E-02
   0.268E+02 0.106E-11 0.184E+03   -.361E+02 -.166E-14 -.188E+03   0.934E+01 -.643E-23 0.384E+01   0.920E-03 0.185E-14 -.721E-03
   -.797E+02 0.116E-12 -.337E+03   0.770E+02 0.103E-13 0.347E+03   0.266E+01 0.465E-23 -.104E+02   0.162E-02 0.664E-14 -.363E-02
   0.616E+02 -.260E-12 -.961E+02   -.636E+02 -.789E-14 0.107E+03   0.220E+01 0.398E-23 -.108E+02   0.153E-02 -.141E-15 0.188E-02
   0.179E+03 0.354E-13 -.214E+03   -.183E+03 -.284E-14 0.202E+03   0.355E+01 -.750E-24 0.117E+02   -.452E-03 0.276E-14 0.335E-02
   -.174E+02 0.108E-12 -.351E+03   0.250E+02 -.890E-15 0.360E+03   -.763E+01 -.130E-24 -.939E+01   -.413E-02 0.876E-14 -.686E-03
   0.485E+02 -.154E-13 0.121E+02   -.406E+02 -.332E-14 -.390E+01   -.832E+01 -.789E-24 -.795E+01   -.702E-03 -.494E-15 0.360E-02
   -.188E+03 0.861E-13 0.206E+03   0.192E+03 -.965E-14 -.196E+03   -.413E+01 -.294E-23 -.113E+02   -.777E-03 0.679E-14 -.418E-02
   -.366E+02 0.801E-13 -.126E+02   0.280E+02 -.208E-14 0.475E+01   0.858E+01 -.438E-22 0.779E+01   0.248E-02 -.668E-14 0.541E-03
   0.113E+02 -.443E-12 0.361E+03   -.177E+02 -.752E-14 -.370E+03   0.702E+01 -.526E-22 0.968E+01   0.138E-02 -.382E-14 0.124E-02
   0.223E+03 0.128E-12 -.433E+03   -.225E+03 -.262E-14 0.438E+03   0.221E+01 0.254E-23 -.476E+01   -.563E-02 -.374E-14 0.501E-02
   0.141E+03 -.121E-12 -.308E+02   -.145E+03 0.169E-14 0.297E+02   0.382E+01 -.236E-22 0.115E+01   -.373E-02 -.153E-13 0.127E-01
   0.494E+02 0.657E-12 -.396E+03   -.544E+02 0.448E-14 0.396E+03   0.500E+01 -.142E-23 0.111E+00   -.725E-02 -.391E-13 0.361E-02
   0.175E+03 -.624E-12 0.212E+03   -.180E+03 -.112E-15 -.214E+03   0.490E+01 -.564E-23 0.230E+01   0.141E-02 0.529E-14 0.359E-02
   -.438E+02 -.272E-12 -.395E+03   0.429E+02 -.119E-13 0.399E+03   0.948E+00 -.143E-22 -.401E+01   0.519E-02 0.254E-14 -.230E-02
   0.767E+02 -.113E-11 -.869E+02   -.776E+02 0.133E-14 0.906E+02   0.101E+01 0.557E-23 -.397E+01   -.142E-02 -.462E-15 0.103E-02
   -.223E+03 -.756E-12 0.438E+03   0.225E+03 0.120E-13 -.443E+03   -.148E+01 -.106E-24 0.555E+01   -.893E-03 -.885E-15 -.200E-02
   -.142E+03 0.192E-11 0.261E+02   0.146E+03 0.359E-14 -.251E+02   -.364E+01 0.242E-22 -.102E+01   0.172E-02 -.254E-13 -.219E-02
   -.168E+03 -.180E-12 -.215E+03   0.173E+03 0.401E-14 0.218E+03   -.472E+01 0.124E-22 -.254E+01   0.998E-02 0.104E-13 -.125E-02
   -.494E+02 0.507E-13 0.388E+03   0.542E+02 0.939E-14 -.388E+03   -.531E+01 0.424E-23 -.960E+00   0.345E-02 0.994E-14 0.169E-02
   -.745E+02 0.147E-13 0.907E+02   0.754E+02 -.438E-14 -.946E+02   -.930E+00 -.121E-23 0.382E+01   0.453E-02 0.308E-14 -.631E-02
   0.422E+02 -.203E-13 0.394E+03   -.412E+02 0.478E-14 -.397E+03   -.111E+01 -.852E-23 0.388E+01   0.143E-03 0.748E-15 0.127E-02
   -.182E+03 0.472E-12 -.393E+03   0.186E+03 -.904E-14 0.396E+03   -.354E+01 0.323E-22 -.322E+01   0.906E-02 -.336E-13 -.746E-02
   0.395E+02 0.747E-13 -.297E+02   -.360E+02 0.213E-14 0.330E+02   -.370E+01 -.482E-23 -.328E+01   0.313E-02 0.314E-14 0.483E-02
   -.595E+02 -.126E-12 0.439E+03   0.588E+02 -.975E-14 -.443E+03   0.829E+00 -.710E-23 0.487E+01   0.339E-02 -.798E-14 -.294E-02
   -.451E+02 -.109E-12 0.332E+02   0.419E+02 0.116E-13 -.366E+02   0.332E+01 0.113E-22 0.347E+01   -.450E-02 0.865E-14 -.320E-02
   0.189E+03 0.828E-13 0.398E+03   -.193E+03 0.406E-14 -.401E+03   0.364E+01 -.828E-24 0.311E+01   0.270E-03 0.464E-15 0.222E-02
   0.551E+02 -.562E-12 -.440E+03   -.539E+02 0.137E-15 0.444E+03   -.127E+01 0.454E-22 -.470E+01   -.127E-01 0.482E-14 0.362E-02
 -----------------------------------------------------------------------------------------------
   0.376E+00 0.118E-11 -.212E+00   -.782E-13 -.586E-14 -.171E-12   -.381E+00 -.453E-22 0.200E+00   0.265E-02 -.553E-13 0.117E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.68664     -0.00000      5.97407        -0.016458      0.000000      0.044971
     13.99539      1.92970      5.74644         0.011264     -0.000000     -0.017344
     23.95766      1.92970      0.31466        -0.279517     -0.000000      0.330710
      6.74924      1.92970      2.66556         0.057185      0.000000     -0.026583
     16.34347      0.00000      8.29437         0.042417      0.000000     -0.044002
      0.46960      0.00000      2.95473         0.156263      0.000000     -0.258171
      4.18659      1.92970      6.61765        -0.047130      0.000000     -0.019001
     11.58969     -0.00000      8.32965         0.010984      0.000000      0.017064
     21.58880      0.00000      2.99462        -0.398334      0.000000      0.253713
     10.28747      0.00000      2.14245        -0.010269     -0.000000     -0.790037
     18.75458      1.92970      5.60951         0.013134      0.000000     -0.022866
      2.83872      1.92970      0.27477         0.634261     -0.000000      0.321450
      3.44451      0.00000      8.06716        -0.020892      0.000000      0.016991
      5.72918      0.00000      4.47900        -0.025445     -0.000000      0.053877
      9.97107      1.92970      8.14467        -0.014507      0.000000     -0.002998
     19.93103      1.92970      2.66013         0.199760     -0.000000      0.022532
     14.18241      1.92970      8.18032         0.048745     -0.000000     -0.006189
     24.11857      1.92970      2.79232         0.065143     -0.000000     -0.255261
     10.91180      1.92970      0.57055        -0.019099     -0.000000      0.594897
      8.71114      1.92970      4.17072         0.002699      0.000000     -0.027996
     20.36407      0.00000      6.00778         0.035703     -0.000000     -0.039096
      4.49623      0.00000      0.60926        -0.511454      0.000000     -0.251824
     16.11518      0.00000      5.85799        -0.000765      0.000000     -0.065058
      0.30895      0.00000      0.47684        -0.054659      0.000000      0.269713
     18.18696      1.92970      8.12383        -0.021214     -0.000000      0.047645
      2.34131      1.92970      2.75597        -0.103821      0.000000     -0.043409
      7.93714      0.00000      1.20531         0.149165     -0.000000      0.147652
     12.10615      0.00000      5.86100         0.035090     -0.000000      0.037552
     22.08595      0.00000      0.51342         0.142219      0.000000     -0.296804
      6.53933      1.92970      7.48215        -0.080467     -0.000000      0.007873
 -----------------------------------------------------------------------------------
    total drift:                               -0.002201      0.000000      0.000461


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.22365902 eV

  energy  without entropy=     -130.24546953  energy(sigma->0) =     -130.23092919
 
 d Force = 0.3298625E-02[ 0.231E-02, 0.429E-02]  d Energy = 0.3272695E-02 0.259E-04
 d Force = 0.6790177E+01[ 0.678E+01, 0.680E+01]  d Ewald  = 0.6790185E+01-0.831E-05


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


    POTLOK:  cpu time      0.0366: real time      0.0369


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


 stress matrix after NEB project (eV)
      0.02100      0.00000     -0.33550
      0.00000     -3.54490      0.00000
     -0.33550      0.00000     -2.30130
  FORCES: max atom, RMS     0.080851    0.035015
  FORCE total and by dimension    0.191784    0.080467
  Stress total and by dimension    4.252979    3.544898
 Conjugate gradient step on ions:
 trial-energy change:   -0.003273  1 .order   -0.003299   -0.004286   -0.002311
  (g-gl).g = 0.349E-02      g.g   = 0.335E-02  gl.gl    = 0.834E-02
 g(Force)  = 0.335E-02   g(Stress)= 0.000E+00 ortho     = 0.316E-05
 gamma     =   0.41827
 trial     =   1.27954
 opt step  =   2.77629  (harmonic =   2.77629) maximal distance =0.01797035
 next E    =  -130.225037   (d E  =  -0.00465)


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


    WAVPRE:  cpu time      0.0089: real time      0.0175
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1456: real time      0.1457
     LOOP+:  cpu time     13.5889: real time     13.6850


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


    POTLOK:  cpu time      0.0334: real time      0.0339
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.6447: real time      1.6453
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0958: real time      0.0959
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7771: real time      1.7783

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.2592216E-02  (-0.6111115E-01)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6634980 magnetization 

 Broyden mixing:
  rms(total) = 0.47855E-01    rms(broyden)= 0.47854E-01
  rms(prec ) = 0.48193E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15094.42868312
  -Hartree energ DENC   =    -21144.10440945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.39805636
  PAW double counting   =     12726.40878368   -12023.98589374
  entropy T*S    EENTRO =         0.02164251
  eigenvalues    EBANDS =     -1257.94651361
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22107150 eV

  energy without entropy =     -130.24271401  energy(sigma->0) =     -130.22828567


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




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


    POTLOK:  cpu time      0.0440: real time      0.0456
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0026: real time      2.0066
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0963: real time      0.0963
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.1479: real time      2.1534

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.4170317E-02  (-0.4909788E-02)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6655671 magnetization 

 Broyden mixing:
  rms(total) = 0.17975E-01    rms(broyden)= 0.17973E-01
  rms(prec ) = 0.18451E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7638
  0.7638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15094.42868312
  -Hartree energ DENC   =    -21144.00300466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.40468144
  PAW double counting   =     12726.54738064   -12024.12317770
  entropy T*S    EENTRO =         0.02162368
  eigenvalues    EBANDS =     -1258.04675779
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22524182 eV

  energy without entropy =     -130.24686550  energy(sigma->0) =     -130.23244971


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0347: real time      0.0468
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      2.0932: real time      2.1048
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0960: real time      0.0960
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.2282: real time      2.2520

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.1915699E-03  (-0.1285701E-03)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6654657 magnetization 

 Broyden mixing:
  rms(total) = 0.13144E-01    rms(broyden)= 0.13144E-01
  rms(prec ) = 0.13351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8421
  0.8421  0.8421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15094.42868312
  -Hartree energ DENC   =    -21143.90457611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.40269277
  PAW double counting   =     12724.86574999   -12022.44164081
  entropy T*S    EENTRO =         0.02142141
  eigenvalues    EBANDS =     -1258.14668742
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22505025 eV

  energy without entropy =     -130.24647166  energy(sigma->0) =     -130.23219072


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0354: real time      0.0458
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.8633: real time      1.8643
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0962: real time      0.0963
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.9982: real time      2.0097

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.6100691E-04  (-0.3093890E-04)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6654116 magnetization 

 Broyden mixing:
  rms(total) = 0.84678E-02    rms(broyden)= 0.84678E-02
  rms(prec ) = 0.85669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0443
  0.7770  1.1780  1.1780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15094.42868312
  -Hartree energ DENC   =    -21143.84381277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.40296890
  PAW double counting   =     12723.78589635   -12021.36129699
  entropy T*S    EENTRO =         0.02135796
  eigenvalues    EBANDS =     -1258.20754036
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22498924 eV

  energy without entropy =     -130.24634720  energy(sigma->0) =     -130.23210856


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0353: real time      0.0463
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      1.9782: real time      1.9856
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0970: real time      0.0971
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.1145: real time      2.1329

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1930610E-04  (-0.6900857E-05)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6654756 magnetization 

 Broyden mixing:
  rms(total) = 0.45196E-02    rms(broyden)= 0.45196E-02
  rms(prec ) = 0.45828E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3064
  2.5433  0.9439  0.8691  0.8691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15094.42868312
  -Hartree energ DENC   =    -21143.77593788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.40486785
  PAW double counting   =     12722.58953781   -12020.16418850
  entropy T*S    EENTRO =         0.02130706
  eigenvalues    EBANDS =     -1258.27419603
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22496994 eV

  energy without entropy =     -130.24627699  energy(sigma->0) =     -130.23207229


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0352: real time      0.0465
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9046: real time      1.9167
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9424: real time      1.9659

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.3535577E-05  (-0.7388313E-05)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6654756 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15094.42868312
  -Hartree energ DENC   =    -21143.67917578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.40656801
  PAW double counting   =     12720.94325238   -12018.51713349
  entropy T*S    EENTRO =         0.02118684
  eigenvalues    EBANDS =     -1258.36990379
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22496640 eV

  energy without entropy =     -130.24615324  energy(sigma->0) =     -130.23202868


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5599       2 -95.4555       3 -95.6867       4 -94.5709       5 -95.4340
       6 -95.6855       7 -94.3829       8 -95.2618       9 -95.4442      10 -94.4081
      11 -95.3945      12 -95.4653      13 -92.1708      14 -92.5550      15 -93.0852
      16 -93.3168      17 -93.3880      18 -93.6839      19 -92.0700      20 -92.5953
      21 -93.2965      22 -93.1834      23 -93.4399      24 -93.7042      25 -93.4662
      26 -93.7119      27 -92.6356      28 -93.5416      29 -93.6106      30 -92.6351
 
 
 
 E-fermi :  -1.5374     XC(G=0):  -3.5756     alpha+bet : -3.4022

 Fermi energy:        -1.5374167798

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5812      2.00000
      2     -16.3595      2.00000
      3     -15.9501      2.00000
      4     -15.8020      2.00000
      5     -15.5347      2.00000
      6     -15.3785      2.00000
      7     -15.2148      2.00000
      8     -14.8754      2.00000
      9     -14.8371      2.00000
     10     -14.6757      2.00000
     11     -14.5830      2.00000
     12     -14.5033      2.00000
     13     -14.3887      2.00000
     14     -14.2967      2.00000
     15     -14.2642      2.00000
     16     -13.7094      2.00000
     17     -13.4819      2.00000
     18     -13.4449      2.00000
     19     -11.3529      2.00000
     20     -11.1552      2.00000
     21     -10.9393      2.00000
     22     -10.6239      2.00000
     23     -10.3344      2.00000
     24     -10.0641      2.00000
     25      -9.8463      2.00000
     26      -9.6987      2.00000
     27      -9.1384      2.00000
     28      -8.9734      2.00000
     29      -8.9154      2.00000
     30      -8.0291      2.00000
     31      -6.9788      2.00000
     32      -6.7490      2.00000
     33      -6.4946      2.00000
     34      -6.2715      2.00000
     35      -6.1728      2.00000
     36      -6.0725      2.00000
     37      -5.9501      2.00000
     38      -5.7537      2.00000
     39      -5.5459      2.00000
     40      -5.4664      2.00000
     41      -5.4307      2.00000
     42      -5.2953      2.00000
     43      -5.1863      2.00000
     44      -5.1532      2.00000
     45      -5.0704      2.00000
     46      -4.9107      2.00000
     47      -4.8591      2.00000
     48      -4.7132      2.00000
     49      -4.6976      2.00000
     50      -4.6576      2.00000
     51      -4.5616      2.00000
     52      -4.4392      2.00000
     53      -4.4175      2.00000
     54      -4.3317      2.00000
     55      -4.3316      2.00000
     56      -4.2264      2.00000
     57      -4.1783      2.00000
     58      -4.0013      2.00000
     59      -3.8983      2.00000
     60      -3.8680      2.00000
     61      -3.7410      2.00000
     62      -3.7295      2.00000
     63      -3.7033      2.00000
     64      -3.6589      2.00000
     65      -3.5624      2.00000
     66      -3.5518      2.00000
     67      -3.4216      2.00000
     68      -3.3639      2.00000
     69      -3.3395      2.00000
     70      -3.2416      2.00000
     71      -3.1717      2.00000
     72      -3.0900      2.00000
     73      -2.9700      2.00000
     74      -2.8783      2.00000
     75      -2.8606      2.00000
     76      -2.6888      2.00000
     77      -2.6854      2.00000
     78      -2.6397      2.00000
     79      -2.5833      2.00000
     80      -2.5376      2.00000
     81      -2.2773      2.00000
     82      -2.0471      2.00186
     83      -1.7236      2.03275
     84      -1.6402      1.75524
     85      -1.2261     -0.05014
     86      -1.1523     -0.02018
     87      -0.9083     -0.00008
     88      -0.8313     -0.00001
     89      -0.6189     -0.00000
     90      -0.5228     -0.00000
     91      -0.4419     -0.00000
     92      -0.2212     -0.00000
     93      -0.1276     -0.00000
     94       0.0127     -0.00000
     95       0.1656     -0.00000
     96       0.1688     -0.00000
     97       0.2089     -0.00000
     98       0.3433     -0.00000
     99       0.4367     -0.00000
    100       0.5120     -0.00000
    101       0.5290     -0.00000
    102       0.7122     -0.00000
    103       0.8114     -0.00000
    104       0.9139     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4945      2.00000
      2     -16.2734      2.00000
      3     -15.8687      2.00000
      4     -15.7207      2.00000
      5     -15.4488      2.00000
      6     -15.3024      2.00000
      7     -15.1445      2.00000
      8     -14.7984      2.00000
      9     -14.7712      2.00000
     10     -14.6103      2.00000
     11     -14.5617      2.00000
     12     -14.4624      2.00000
     13     -14.3515      2.00000
     14     -14.2855      2.00000
     15     -14.1932      2.00000
     16     -13.6427      2.00000
     17     -13.4662      2.00000
     18     -13.3989      2.00000
     19     -11.4065      2.00000
     20     -11.1972      2.00000
     21     -10.9451      2.00000
     22     -10.6393      2.00000
     23     -10.3750      2.00000
     24     -10.1108      2.00000
     25      -9.8868      2.00000
     26      -9.7289      2.00000
     27      -9.2738      2.00000
     28      -9.1000      2.00000
     29      -8.9774      2.00000
     30      -8.1744      2.00000
     31      -6.9151      2.00000
     32      -6.6929      2.00000
     33      -6.4969      2.00000
     34      -6.4572      2.00000
     35      -6.3365      2.00000
     36      -6.1643      2.00000
     37      -6.0950      2.00000
     38      -5.9489      2.00000
     39      -5.8687      2.00000
     40      -5.6537      2.00000
     41      -5.6177      2.00000
     42      -5.4751      2.00000
     43      -5.4643      2.00000
     44      -5.4013      2.00000
     45      -5.3121      2.00000
     46      -5.1282      2.00000
     47      -5.1029      2.00000
     48      -4.9346      2.00000
     49      -4.9221      2.00000
     50      -4.8388      2.00000
     51      -4.6187      2.00000
     52      -4.5865      2.00000
     53      -4.5106      2.00000
     54      -4.5047      2.00000
     55      -4.4428      2.00000
     56      -4.4117      2.00000
     57      -4.2983      2.00000
     58      -4.1856      2.00000
     59      -4.1149      2.00000
     60      -4.0022      2.00000
     61      -3.9357      2.00000
     62      -3.8821      2.00000
     63      -3.7869      2.00000
     64      -3.7329      2.00000
     65      -3.5659      2.00000
     66      -3.5607      2.00000
     67      -3.4313      2.00000
     68      -3.3916      2.00000
     69      -3.2188      2.00000
     70      -3.1519      2.00000
     71      -3.1305      2.00000
     72      -3.0695      2.00000
     73      -2.9762      2.00000
     74      -2.8981      2.00000
     75      -2.8534      2.00000
     76      -2.8151      2.00000
     77      -2.7767      2.00000
     78      -2.6801      2.00000
     79      -2.5769      2.00000
     80      -2.4899      2.00000
     81      -2.0166      2.00364
     82      -1.9581      2.01128
     83      -1.7377      2.05058
     84      -1.7039      1.99579
     85      -1.1158     -0.01111
     86      -0.7315     -0.00000
     87      -0.5947     -0.00000
     88      -0.4619     -0.00000
     89      -0.3335     -0.00000
     90      -0.2979     -0.00000
     91      -0.2136     -0.00000
     92      -0.1269     -0.00000
     93       0.0035     -0.00000
     94       0.0908     -0.00000
     95       0.1419     -0.00000
     96       0.2841     -0.00000
     97       0.3096     -0.00000
     98       0.4195     -0.00000
     99       0.6093     -0.00000
    100       0.6317     -0.00000
    101       0.7271     -0.00000
    102       0.7769     -0.00000
    103       0.8321     -0.00000
    104       0.9354     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2423      2.00000
      2     -16.0228      2.00000
      3     -15.6368      2.00000
      4     -15.4886      2.00000
      5     -15.2007      2.00000
      6     -15.0916      2.00000
      7     -14.9549      2.00000
      8     -14.6086      2.00000
      9     -14.5835      2.00000
     10     -14.5411      2.00000
     11     -14.4211      2.00000
     12     -14.3521      2.00000
     13     -14.2837      2.00000
     14     -14.2550      2.00000
     15     -14.0034      2.00000
     16     -13.4897      2.00000
     17     -13.4337      2.00000
     18     -13.2678      2.00000
     19     -11.5489      2.00000
     20     -11.3112      2.00000
     21     -10.9966      2.00000
     22     -10.7260      2.00000
     23     -10.4886      2.00000
     24     -10.2835      2.00000
     25     -10.0786      2.00000
     26      -9.8246      2.00000
     27      -9.6957      2.00000
     28      -9.5155      2.00000
     29      -9.1779      2.00000
     30      -8.6159      2.00000
     31      -7.1030      2.00000
     32      -6.9457      2.00000
     33      -6.8743      2.00000
     34      -6.6720      2.00000
     35      -6.6400      2.00000
     36      -6.4718      2.00000
     37      -6.2620      2.00000
     38      -6.1737      2.00000
     39      -6.0893      2.00000
     40      -5.9867      2.00000
     41      -5.9267      2.00000
     42      -5.8154      2.00000
     43      -5.7800      2.00000
     44      -5.7513      2.00000
     45      -5.6515      2.00000
     46      -5.5153      2.00000
     47      -5.3954      2.00000
     48      -5.3308      2.00000
     49      -5.2842      2.00000
     50      -5.1387      2.00000
     51      -5.0459      2.00000
     52      -4.9781      2.00000
     53      -4.7629      2.00000
     54      -4.7204      2.00000
     55      -4.6524      2.00000
     56      -4.5581      2.00000
     57      -4.4958      2.00000
     58      -4.4318      2.00000
     59      -4.3140      2.00000
     60      -4.2373      2.00000
     61      -4.1280      2.00000
     62      -4.0460      2.00000
     63      -4.0084      2.00000
     64      -3.8596      2.00000
     65      -3.6452      2.00000
     66      -3.6138      2.00000
     67      -3.4281      2.00000
     68      -3.4003      2.00000
     69      -3.3666      2.00000
     70      -3.3436      2.00000
     71      -3.2120      2.00000
     72      -3.1447      2.00000
     73      -3.0741      2.00000
     74      -3.0204      2.00000
     75      -2.9911      2.00000
     76      -2.9523      2.00000
     77      -2.8959      2.00000
     78      -2.8344      2.00000
     79      -2.7010      2.00000
     80      -2.3726      2.00000
     81      -2.2278      2.00001
     82      -2.1232      2.00028
     83      -1.8968      2.02911
     84      -1.8669      2.04180
     85      -0.8761     -0.00003
     86      -0.5207     -0.00000
     87      -0.3983     -0.00000
     88      -0.3041     -0.00000
     89      -0.1204     -0.00000
     90      -0.0539     -0.00000
     91       0.0484     -0.00000
     92       0.1516     -0.00000
     93       0.3906     -0.00000
     94       0.4426     -0.00000
     95       0.5361     -0.00000
     96       0.5883     -0.00000
     97       0.6243     -0.00000
     98       0.7011     -0.00000
     99       0.8548     -0.00000
    100       0.8950     -0.00000
    101       0.9340     -0.00000
    102       1.0071     -0.00000
    103       1.0726     -0.00000
    104       1.1983     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8513      2.00000
      2     -15.6349      2.00000
      3     -15.2994      2.00000
      4     -15.1477      2.00000
      5     -14.8629      2.00000
      6     -14.7845      2.00000
      7     -14.7194      2.00000
      8     -14.6422      2.00000
      9     -14.4415      2.00000
     10     -14.3783      2.00000
     11     -14.2853      2.00000
     12     -14.1973      2.00000
     13     -14.1778      2.00000
     14     -14.1356      2.00000
     15     -13.7852      2.00000
     16     -13.5636      2.00000
     17     -13.2511      2.00000
     18     -13.0744      2.00000
     19     -11.6546      2.00000
     20     -11.4017      2.00000
     21     -11.1225      2.00000
     22     -10.9257      2.00000
     23     -10.6290      2.00000
     24     -10.5589      2.00000
     25     -10.4756      2.00000
     26     -10.3370      2.00000
     27     -10.1406      2.00000
     28     -10.0004      2.00000
     29      -9.5518      2.00000
     30      -9.2665      2.00000
     31      -7.4968      2.00000
     32      -7.4035      2.00000
     33      -7.2716      2.00000
     34      -7.1390      2.00000
     35      -6.4849      2.00000
     36      -6.4221      2.00000
     37      -6.3941      2.00000
     38      -6.3570      2.00000
     39      -6.3371      2.00000
     40      -6.2659      2.00000
     41      -6.2272      2.00000
     42      -6.1236      2.00000
     43      -5.9534      2.00000
     44      -5.8376      2.00000
     45      -5.7787      2.00000
     46      -5.6632      2.00000
     47      -5.5981      2.00000
     48      -5.4313      2.00000
     49      -5.3133      2.00000
     50      -5.2981      2.00000
     51      -5.1665      2.00000
     52      -5.0750      2.00000
     53      -4.9531      2.00000
     54      -4.9249      2.00000
     55      -4.8262      2.00000
     56      -4.7952      2.00000
     57      -4.6541      2.00000
     58      -4.6491      2.00000
     59      -4.5414      2.00000
     60      -4.5006      2.00000
     61      -4.3711      2.00000
     62      -4.2609      2.00000
     63      -3.9897      2.00000
     64      -3.9321      2.00000
     65      -3.8822      2.00000
     66      -3.8350      2.00000
     67      -3.7895      2.00000
     68      -3.6582      2.00000
     69      -3.5921      2.00000
     70      -3.5474      2.00000
     71      -3.4624      2.00000
     72      -3.3365      2.00000
     73      -3.2937      2.00000
     74      -3.2500      2.00000
     75      -3.1368      2.00000
     76      -3.0615      2.00000
     77      -3.0046      2.00000
     78      -2.9412      2.00000
     79      -2.8252      2.00000
     80      -2.6376      2.00000
     81      -2.5138      2.00000
     82      -2.2290      2.00001
     83      -2.1348      2.00020
     84      -1.9644      2.01010
     85      -0.5853     -0.00000
     86      -0.3865     -0.00000
     87      -0.3205     -0.00000
     88      -0.2701     -0.00000
     89      -0.0536     -0.00000
     90      -0.0285     -0.00000
     91       0.0832     -0.00000
     92       0.2208     -0.00000
     93       0.5073     -0.00000
     94       0.5490     -0.00000
     95       0.6608     -0.00000
     96       0.7889     -0.00000
     97       0.8279     -0.00000
     98       0.8621     -0.00000
     99       0.8952     -0.00000
    100       0.9571     -0.00000
    101       1.0825     -0.00000
    102       1.1123     -0.00000
    103       1.2035     -0.00000
    104       1.3454     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3794      2.00000
      2     -15.1674      2.00000
      3     -14.9582      2.00000
      4     -14.9297      2.00000
      5     -14.7960      2.00000
      6     -14.7525      2.00000
      7     -14.7167      2.00000
      8     -14.5834      2.00000
      9     -14.3326      2.00000
     10     -14.2819      2.00000
     11     -14.1812      2.00000
     12     -14.0814      2.00000
     13     -14.0281      2.00000
     14     -13.8827      2.00000
     15     -13.8456      2.00000
     16     -13.7117      2.00000
     17     -13.1028      2.00000
     18     -12.9102      2.00000
     19     -11.5023      2.00000
     20     -11.2993      2.00000
     21     -11.1822      2.00000
     22     -11.1077      2.00000
     23     -11.0139      2.00000
     24     -10.9815      2.00000
     25     -10.8654      2.00000
     26     -10.7445      2.00000
     27     -10.4194      2.00000
     28     -10.1466      2.00000
     29      -9.9348      2.00000
     30      -9.9132      2.00000
     31      -7.6719      2.00000
     32      -7.6507      2.00000
     33      -7.4077      2.00000
     34      -7.3784      2.00000
     35      -6.5956      2.00000
     36      -6.5772      2.00000
     37      -6.4821      2.00000
     38      -6.3668      2.00000
     39      -6.3037      2.00000
     40      -6.2324      2.00000
     41      -6.1953      2.00000
     42      -6.0606      2.00000
     43      -6.0198      2.00000
     44      -5.8760      2.00000
     45      -5.8310      2.00000
     46      -5.7358      2.00000
     47      -5.5389      2.00000
     48      -5.4844      2.00000
     49      -5.3803      2.00000
     50      -5.2579      2.00000
     51      -5.2030      2.00000
     52      -5.1713      2.00000
     53      -5.0932      2.00000
     54      -5.0687      2.00000
     55      -4.9523      2.00000
     56      -4.9170      2.00000
     57      -4.8679      2.00000
     58      -4.7791      2.00000
     59      -4.6845      2.00000
     60      -4.5766      2.00000
     61      -4.5416      2.00000
     62      -4.3600      2.00000
     63      -4.2513      2.00000
     64      -4.1537      2.00000
     65      -3.9835      2.00000
     66      -3.9522      2.00000
     67      -3.8651      2.00000
     68      -3.8068      2.00000
     69      -3.7406      2.00000
     70      -3.6338      2.00000
     71      -3.6131      2.00000
     72      -3.5936      2.00000
     73      -3.5522      2.00000
     74      -3.4981      2.00000
     75      -3.1762      2.00000
     76      -3.0805      2.00000
     77      -2.9914      2.00000
     78      -2.9686      2.00000
     79      -2.8580      2.00000
     80      -2.8361      2.00000
     81      -2.6733      2.00000
     82      -2.5234      2.00000
     83      -2.1132      2.00036
     84      -1.9754      2.00825
     85      -0.4302     -0.00000
     86      -0.2975     -0.00000
     87      -0.2079     -0.00000
     88      -0.0779     -0.00000
     89      -0.0428     -0.00000
     90       0.1666     -0.00000
     91       0.2230     -0.00000
     92       0.2760     -0.00000
     93       0.4678     -0.00000
     94       0.5553     -0.00000
     95       0.6243     -0.00000
     96       0.6808     -0.00000
     97       0.7449     -0.00000
     98       0.8106     -0.00000
     99       0.8677     -0.00000
    100       0.8862     -0.00000
    101       0.9807     -0.00000
    102       1.0818     -0.00000
    103       1.1689     -0.00000
    104       1.2161     -0.00000


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


 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
 42.398 -71.802  -0.000  -0.024  -0.057  -0.000  -0.039  -0.092
-71.802 124.097   0.000   0.040   0.095   0.000   0.064   0.153
 -0.000   0.000   9.655   0.000   0.000  15.386   0.000   0.000
 -0.024   0.040   0.000   9.654  -0.001   0.000  15.384  -0.002
 -0.057   0.095   0.000  -0.001   9.651   0.000  -0.002  15.379
 -0.000   0.000  15.386   0.000   0.000  24.528   0.000   0.000
 -0.039   0.064   0.000  15.384  -0.002   0.000  24.524  -0.004
 -0.092   0.153   0.000  -0.002  15.379   0.000  -0.004  24.516
  0.000  -0.000  -0.004   0.000  -0.000  -0.008   0.000  -0.000
  0.000  -0.000  -0.002  -0.000   0.000  -0.004  -0.000   0.000
  0.001  -0.002   0.000  -0.002   0.003   0.000  -0.004   0.005
 -0.002   0.005   0.000  -0.004  -0.002   0.000  -0.008  -0.003
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.013  -0.023   0.000   0.106   0.254   0.000  -0.024  -0.063   0.000   0.000  -0.001   0.025   0.012
 -0.023   0.013   0.000  -0.045  -0.099   0.000   0.013   0.026   0.000   0.000   0.001  -0.004  -0.003
  0.000   0.000   2.483   0.000   0.000  -0.738   0.000   0.000  -0.069   0.014   0.000   0.000   0.000
  0.106  -0.045   0.000   2.695   0.336   0.000  -0.822  -0.115   0.000   0.000  -0.036  -0.132  -0.067
  0.254  -0.099   0.000   0.336   2.892   0.000  -0.115  -0.846   0.000   0.000   0.019  -0.109  -0.098
  0.000   0.000  -0.738   0.000   0.000   0.241   0.000   0.000   0.020  -0.004   0.000   0.000   0.000
 -0.024   0.013   0.000  -0.822  -0.115   0.000   0.274   0.044   0.000   0.000   0.011   0.042   0.021
 -0.063   0.026   0.000  -0.115  -0.846   0.000   0.044   0.277   0.000   0.000  -0.006   0.037   0.032
  0.000   0.000  -0.069   0.000   0.000   0.020   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.014   0.000   0.000  -0.004   0.000   0.000  -0.016   0.036   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.036   0.019   0.000   0.011  -0.006   0.000   0.000   0.011   0.001  -0.000
  0.025  -0.004   0.000  -0.132  -0.109   0.000   0.042   0.037   0.000   0.000   0.001   0.033   0.016
  0.012  -0.003   0.000  -0.067  -0.098   0.000   0.021   0.032   0.000   0.000  -0.000   0.016   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0983: real time      0.0983
    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.4852: real time      0.4905
    STRESS:  cpu time      0.9122: real time      0.9126
    FORCOR:  cpu time      0.0347: real time      0.0347
    FORHAR:  cpu time      0.0108: real time      0.0108
    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    22.18944    22.18944    22.18944
  Ewald   15197.93663 19515.84805-19619.37310     0.00000     0.00000   273.69173
  Hartree 16838.14336 20632.11204-16326.69272     0.00000    -0.00000   396.32955
  E(xc)    -614.41191  -613.42914  -618.62295     0.00000     0.00000    -1.64851
  Local  -35054.60780-43147.28651 32907.42814     0.00000     0.00000  -679.13747
  n-local  2287.27994  2289.52536  2310.60856    -0.00000     0.00000     8.79344
  augment  -522.26203  -519.59347  -527.72024    -0.00000     0.00000    -2.63294
  Kinetic  1845.62024  1816.89181  1850.00816     0.00000     0.00000     4.40011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11213    -3.74241    -2.17471     0.00000     0.00000    -0.20408
  in kB      -0.07659    -2.55635    -1.48550     0.00000     0.00000    -0.13940
  external pressure =       -1.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.295E+02 0.123E-12 -.184E+03   0.387E+02 -.103E-13 0.188E+03   -.917E+01 0.550E-24 -.378E+01   -.734E-02 -.928E-14 0.245E-02
   -.619E+02 0.556E-12 0.897E+02   0.641E+02 0.568E-14 -.999E+02   -.217E+01 0.404E-23 0.103E+02   0.300E-02 -.280E-14 -.438E-02
   0.826E+02 0.455E-12 0.343E+03   -.806E+02 -.647E-14 -.353E+03   -.223E+01 -.153E-22 0.108E+02   0.273E-03 0.364E-15 0.189E-02
   0.266E+02 0.101E-11 0.184E+03   -.359E+02 0.658E-14 -.187E+03   0.937E+01 0.397E-23 0.378E+01   -.149E-02 0.335E-14 -.974E-03
   -.795E+02 0.298E-12 -.336E+03   0.769E+02 0.249E-14 0.347E+03   0.263E+01 0.244E-23 -.104E+02   0.218E-02 0.778E-14 -.506E-02
   0.614E+02 -.229E-12 -.959E+02   -.635E+02 -.632E-14 0.106E+03   0.219E+01 -.784E-24 -.108E+02   0.626E-03 -.158E-14 0.109E-02
   0.179E+03 -.304E-12 -.214E+03   -.182E+03 0.205E-14 0.202E+03   0.353E+01 -.179E-23 0.117E+02   -.125E-02 0.160E-14 0.256E-02
   -.177E+02 -.181E-12 -.351E+03   0.254E+02 0.592E-14 0.360E+03   -.769E+01 0.521E-23 -.936E+01   -.455E-02 -.239E-14 -.507E-03
   0.486E+02 -.651E-13 0.125E+02   -.406E+02 -.620E-14 -.433E+01   -.833E+01 0.994E-25 -.792E+01   -.355E-04 0.580E-15 0.400E-02
   -.188E+03 0.159E-13 0.206E+03   0.192E+03 -.123E-13 -.196E+03   -.414E+01 0.232E-23 -.113E+02   0.207E-03 -.274E-14 -.311E-02
   -.363E+02 0.539E-12 -.130E+02   0.277E+02 -.816E-14 0.519E+01   0.861E+01 -.856E-24 0.777E+01   0.354E-02 -.272E-13 -.343E-03
   0.111E+02 -.444E-12 0.361E+03   -.175E+02 -.597E-14 -.370E+03   0.701E+01 -.174E-22 0.969E+01   -.439E-03 -.515E-15 0.167E-02
   0.222E+03 -.108E-12 -.433E+03   -.225E+03 -.117E-14 0.437E+03   0.224E+01 0.300E-23 -.481E+01   -.805E-02 -.960E-14 0.532E-02
   0.141E+03 -.297E-12 -.308E+02   -.145E+03 -.556E-14 0.296E+02   0.378E+01 -.778E-23 0.110E+01   -.637E-02 -.152E-13 0.148E-01
   0.493E+02 0.490E-12 -.397E+03   -.543E+02 0.165E-15 0.397E+03   0.502E+01 -.172E-23 0.855E-01   -.741E-02 0.158E-13 0.606E-02
   0.175E+03 -.710E-12 0.212E+03   -.180E+03 -.357E-15 -.214E+03   0.490E+01 -.189E-23 0.229E+01   0.235E-02 -.409E-14 0.397E-02
   -.434E+02 0.151E-11 -.395E+03   0.425E+02 -.145E-13 0.399E+03   0.947E+00 -.400E-22 -.405E+01   0.651E-02 -.368E-13 -.326E-02
   0.765E+02 -.113E-11 -.866E+02   -.775E+02 -.149E-14 0.903E+02   0.101E+01 0.519E-23 -.397E+01   -.130E-02 0.453E-14 0.112E-02
   -.223E+03 -.720E-12 0.438E+03   0.224E+03 0.144E-13 -.443E+03   -.149E+01 -.157E-23 0.555E+01   0.321E-03 -.150E-13 -.190E-02
   -.142E+03 0.120E-12 0.258E+02   0.146E+03 0.716E-14 -.248E+02   -.368E+01 -.123E-22 -.106E+01   0.332E-02 0.430E-13 -.422E-03
   -.167E+03 -.399E-13 -.216E+03   0.172E+03 0.877E-14 0.218E+03   -.474E+01 0.238E-23 -.254E+01   0.137E-01 0.257E-13 -.293E-02
   -.497E+02 0.495E-13 0.388E+03   0.545E+02 0.105E-13 -.388E+03   -.531E+01 -.255E-23 -.953E+00   -.256E-03 0.159E-14 0.101E-02
   -.738E+02 -.485E-13 0.913E+02   0.747E+02 -.192E-14 -.953E+02   -.940E+00 0.290E-26 0.380E+01   0.643E-02 0.223E-13 -.867E-02
   0.421E+02 0.912E-13 0.394E+03   -.410E+02 0.507E-14 -.397E+03   -.111E+01 -.139E-22 0.388E+01   -.509E-03 0.233E-15 0.194E-02
   -.182E+03 -.352E-12 -.393E+03   0.185E+03 0.463E-14 0.396E+03   -.352E+01 -.288E-22 -.324E+01   0.121E-01 -.843E-14 -.101E-01
   0.392E+02 0.133E-12 -.295E+02   -.356E+02 0.496E-14 0.327E+02   -.369E+01 0.588E-23 -.328E+01   0.510E-03 0.512E-14 0.377E-02
   -.595E+02 0.481E-13 0.438E+03   0.588E+02 -.357E-14 -.443E+03   0.807E+00 0.142E-24 0.488E+01   0.164E-02 0.113E-13 -.361E-02
   -.453E+02 0.491E-13 0.328E+02   0.420E+02 -.382E-14 -.362E+02   0.334E+01 0.270E-23 0.348E+01   -.431E-02 -.143E-13 -.227E-02
   0.189E+03 -.740E-13 0.398E+03   -.193E+03 0.348E-14 -.401E+03   0.365E+01 -.540E-23 0.310E+01   0.120E-02 -.268E-14 0.306E-02
   0.548E+02 -.238E-12 -.440E+03   -.536E+02 0.476E-15 0.445E+03   -.129E+01 0.477E-22 -.470E+01   -.134E-01 -.286E-14 0.519E-02
 -----------------------------------------------------------------------------------------------
   0.459E+00 0.552E-12 -.619E-01   -.497E-13 -.586E-14 0.114E-12   -.464E+00 -.665E-22 0.507E-01   0.129E-02 -.122E-13 0.123E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.67847     -0.00000      5.97358         0.061105      0.000000      0.100314
     13.99832      1.92970      5.74669        -0.018377      0.000000     -0.001513
     23.95766      1.92970      0.31466        -0.285032      0.000000      0.329128
      6.74924      1.92970      2.66556         0.099134      0.000000     -0.003315
     16.34716      0.00000      8.28447         0.048830     -0.000000      0.028471
      0.46960      0.00000      2.95473         0.150682      0.000000     -0.257162
      4.18174      1.92970      6.61697        -0.064964      0.000000      0.055235
     11.58812     -0.00000      8.32776         0.007719      0.000000      0.032167
     21.58880      0.00000      2.99462        -0.395404     -0.000000      0.256927
     10.28747      0.00000      2.14245        -0.005893      0.000000     -0.779263
     18.76044      1.92970      5.60899         0.039760     -0.000000     -0.031089
      2.83872      1.92970      0.27477         0.629420     -0.000000      0.323434
      3.43248      0.00000      8.07131         0.012946     -0.000000     -0.048259
      5.72827      0.00000      4.48553        -0.083606      0.000000     -0.013499
      9.96817      1.92970      8.15029        -0.006279      0.000000     -0.008090
     19.93103      1.92970      2.66013         0.200980      0.000000      0.019469
     14.18747      1.92970      8.18100         0.042998     -0.000000     -0.025150
     24.11857      1.92970      2.79232         0.068948     -0.000000     -0.252369
     10.91180      1.92970      0.57055        -0.022116      0.000000      0.592010
      8.71524      1.92970      4.17149        -0.042734     -0.000000     -0.045121
     20.37375      0.00000      6.00429         0.009019      0.000000     -0.040812
      4.49623      0.00000      0.60926        -0.508676     -0.000000     -0.252013
     16.11847      0.00000      5.85389        -0.007683      0.000000     -0.119137
      0.30895      0.00000      0.47684        -0.050353      0.000000      0.268973
     18.19276      1.92970      8.11965        -0.023657      0.000000      0.054307
      2.34131      1.92970      2.75597        -0.100928     -0.000000     -0.045205
      7.93714      0.00000      1.20531         0.132542     -0.000000      0.148658
     12.10354      0.00000      5.86074         0.062453      0.000000      0.023441
     22.08595      0.00000      0.51342         0.145560      0.000000     -0.305137
      6.53459      1.92970      7.48599        -0.096394      0.000000     -0.005402
 -----------------------------------------------------------------------------------
    total drift:                               -0.003277      0.000000      0.001063


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.22496640 eV

  energy  without entropy=     -130.24615324  energy(sigma->0) =     -130.23202868
 
 d Force = 0.1321562E-02[-0.600E-04, 0.270E-02]  d Energy = 0.1307386E-02 0.142E-04
 d Force = 0.7920929E+01[ 0.791E+01, 0.793E+01]  d Ewald  = 0.7920943E+01-0.143E-04


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


    POTLOK:  cpu time      0.0353: real time      0.0353


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


 stress matrix after NEB project (eV)
     -0.11213      0.00000     -0.20408
      0.00000     -3.74241      0.00000
     -0.20408      0.00000     -2.17471
  FORCES: max atom, RMS     0.119384    0.050873
  FORCE total and by dimension    0.278641    0.119137
  Stress total and by dimension    4.339458    3.742412


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


    WAVPRE:  cpu time      0.0082: real time      0.0200
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1460: real time      0.1461
     LOOP+:  cpu time     13.9487: real time     14.0616


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


    POTLOK:  cpu time      0.0334: real time      0.0340
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6616: real time      1.6625
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0959: real time      0.0963
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7941: real time      1.7958

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.5174283E-03  (-0.3821929E-01)
 number of electron     167.9999931 magnetization 
 augmentation part      -24.6646133 magnetization 

 Broyden mixing:
  rms(total) = 0.35559E-01    rms(broyden)= 0.35558E-01
  rms(prec ) = 0.35837E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15086.29556730
  -Hartree energ DENC   =    -21135.67425567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.42589405
  PAW double counting   =     12721.09223376   -12018.66604862
  entropy T*S    EENTRO =         0.02107191
  eigenvalues    EBANDS =     -1258.22285434
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22548737 eV

  energy without entropy =     -130.24655927  energy(sigma->0) =     -130.23251133


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




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


    POTLOK:  cpu time      0.0346: real time      0.0457
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9491: real time      1.9527
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0835: real time      2.0981

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2580244E-02  (-0.3008636E-02)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6657823 magnetization 

 Broyden mixing:
  rms(total) = 0.15198E-01    rms(broyden)= 0.15196E-01
  rms(prec ) = 0.15529E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7241
  0.7241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15086.29556730
  -Hartree energ DENC   =    -21135.69507131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.42930326
  PAW double counting   =     12719.00552056   -12016.57808953
  entropy T*S    EENTRO =         0.02121611
  eigenvalues    EBANDS =     -1258.20259982
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22806761 eV

  energy without entropy =     -130.24928372  energy(sigma->0) =     -130.23513965


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0475: real time      0.0589
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9588: real time      1.9601
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0964: real time      0.0964
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1060: real time      2.1187

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.9891609E-04  (-0.8093783E-04)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6658218 magnetization 

 Broyden mixing:
  rms(total) = 0.10702E-01    rms(broyden)= 0.10702E-01
  rms(prec ) = 0.10871E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  0.7625  0.7625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15086.29556730
  -Hartree energ DENC   =    -21135.64235807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.42787997
  PAW double counting   =     12717.80599145   -12015.37830581
  entropy T*S    EENTRO =         0.02109572
  eigenvalues    EBANDS =     -1258.25677164
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22796869 eV

  energy without entropy =     -130.24906441  energy(sigma->0) =     -130.23500060


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0344: real time      0.0451
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9716: real time      1.9734
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0964: real time      0.0965
    MIXING:  cpu time      0.0008: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1058: real time      2.1183

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.3590641E-04  (-0.1671012E-04)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6658153 magnetization 

 Broyden mixing:
  rms(total) = 0.71751E-02    rms(broyden)= 0.71751E-02
  rms(prec ) = 0.72601E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0056
  0.7528  1.1320  1.1320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15086.29556730
  -Hartree energ DENC   =    -21135.60855475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.42793242
  PAW double counting   =     12716.99291111   -12014.56482739
  entropy T*S    EENTRO =         0.02107028
  eigenvalues    EBANDS =     -1258.29085926
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22793279 eV

  energy without entropy =     -130.24900307  energy(sigma->0) =     -130.23495621


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0346: real time      0.0464
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.7633: real time      1.7645
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.8977: real time      1.9107

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.1319271E-04  (-0.4041944E-05)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6658809 magnetization 

 Broyden mixing:
  rms(total) = 0.42696E-02    rms(broyden)= 0.42696E-02
  rms(prec ) = 0.43147E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2167
  2.1383  1.0806  0.8239  0.8239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15086.29556730
  -Hartree energ DENC   =    -21135.56994195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.42918533
  PAW double counting   =     12715.87855426   -12013.44978508
  entropy T*S    EENTRO =         0.02107037
  eigenvalues    EBANDS =     -1258.32889150
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22791959 eV

  energy without entropy =     -130.24898996  energy(sigma->0) =     -130.23494305


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0348: real time      0.0457
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.8488: real time      1.8595
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.8861: real time      1.9077

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.7676663E-06  (-0.4872673E-05)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6658809 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15086.29556730
  -Hartree energ DENC   =    -21135.52101025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.43013382
  PAW double counting   =     12714.61622271   -12012.18681773
  entropy T*S    EENTRO =         0.02104294
  eigenvalues    EBANDS =     -1258.37748385
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22792036 eV

  energy without entropy =     -130.24896330  energy(sigma->0) =     -130.23493467


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5669       2 -95.4543       3 -95.6865       4 -94.5717       5 -95.4332
       6 -95.6850       7 -94.3831       8 -95.2654       9 -95.4450      10 -94.4079
      11 -95.4000      12 -95.4650      13 -92.1719      14 -92.5509      15 -93.0892
      16 -93.3206      17 -93.3853      18 -93.6836      19 -92.0698      20 -92.5933
      21 -93.3032      22 -93.1834      23 -93.4388      24 -93.7042      25 -93.4674
      26 -93.7116      27 -92.6385      28 -93.5415      29 -93.6095      30 -92.6391
 
 
 
 E-fermi :  -1.5375     XC(G=0):  -3.5725     alpha+bet : -3.4022

 Fermi energy:        -1.5374728368

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5810      2.00000
      2     -16.3550      2.00000
      3     -15.9508      2.00000
      4     -15.8006      2.00000
      5     -15.5273      2.00000
      6     -15.3795      2.00000
      7     -15.2147      2.00000
      8     -14.8781      2.00000
      9     -14.8395      2.00000
     10     -14.6770      2.00000
     11     -14.5827      2.00000
     12     -14.5033      2.00000
     13     -14.3911      2.00000
     14     -14.2960      2.00000
     15     -14.2618      2.00000
     16     -13.7109      2.00000
     17     -13.4755      2.00000
     18     -13.4450      2.00000
     19     -11.3527      2.00000
     20     -11.1519      2.00000
     21     -10.9403      2.00000
     22     -10.6242      2.00000
     23     -10.3350      2.00000
     24     -10.0651      2.00000
     25      -9.8499      2.00000
     26      -9.7025      2.00000
     27      -9.1388      2.00000
     28      -8.9759      2.00000
     29      -8.9154      2.00000
     30      -8.0337      2.00000
     31      -6.9793      2.00000
     32      -6.7490      2.00000
     33      -6.4954      2.00000
     34      -6.2711      2.00000
     35      -6.1712      2.00000
     36      -6.0710      2.00000
     37      -5.9448      2.00000
     38      -5.7537      2.00000
     39      -5.5440      2.00000
     40      -5.4673      2.00000
     41      -5.4313      2.00000
     42      -5.2964      2.00000
     43      -5.1875      2.00000
     44      -5.1526      2.00000
     45      -5.0698      2.00000
     46      -4.9113      2.00000
     47      -4.8599      2.00000
     48      -4.7138      2.00000
     49      -4.6973      2.00000
     50      -4.6510      2.00000
     51      -4.5620      2.00000
     52      -4.4403      2.00000
     53      -4.4176      2.00000
     54      -4.3350      2.00000
     55      -4.3321      2.00000
     56      -4.2261      2.00000
     57      -4.1806      2.00000
     58      -4.0011      2.00000
     59      -3.9000      2.00000
     60      -3.8682      2.00000
     61      -3.7406      2.00000
     62      -3.7270      2.00000
     63      -3.7031      2.00000
     64      -3.6584      2.00000
     65      -3.5657      2.00000
     66      -3.5523      2.00000
     67      -3.4218      2.00000
     68      -3.3616      2.00000
     69      -3.3382      2.00000
     70      -3.2422      2.00000
     71      -3.1736      2.00000
     72      -3.0916      2.00000
     73      -2.9734      2.00000
     74      -2.8793      2.00000
     75      -2.8616      2.00000
     76      -2.6870      2.00000
     77      -2.6859      2.00000
     78      -2.6403      2.00000
     79      -2.5743      2.00000
     80      -2.5405      2.00000
     81      -2.2792      2.00000
     82      -2.0505      2.00172
     83      -1.7237      2.03285
     84      -1.6409      1.75897
     85      -1.2257     -0.04994
     86      -1.1552     -0.02105
     87      -0.9092     -0.00008
     88      -0.8320     -0.00001
     89      -0.6187     -0.00000
     90      -0.5271     -0.00000
     91      -0.4426     -0.00000
     92      -0.2221     -0.00000
     93      -0.1265     -0.00000
     94       0.0110     -0.00000
     95       0.1651     -0.00000
     96       0.1693     -0.00000
     97       0.2081     -0.00000
     98       0.3463     -0.00000
     99       0.4346     -0.00000
    100       0.5147     -0.00000
    101       0.5295     -0.00000
    102       0.7118     -0.00000
    103       0.8112     -0.00000
    104       0.9102     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4943      2.00000
      2     -16.2689      2.00000
      3     -15.8693      2.00000
      4     -15.7193      2.00000
      5     -15.4415      2.00000
      6     -15.3033      2.00000
      7     -15.1444      2.00000
      8     -14.8011      2.00000
      9     -14.7737      2.00000
     10     -14.6116      2.00000
     11     -14.5614      2.00000
     12     -14.4624      2.00000
     13     -14.3537      2.00000
     14     -14.2848      2.00000
     15     -14.1909      2.00000
     16     -13.6442      2.00000
     17     -13.4596      2.00000
     18     -13.3993      2.00000
     19     -11.4063      2.00000
     20     -11.1941      2.00000
     21     -10.9461      2.00000
     22     -10.6397      2.00000
     23     -10.3749      2.00000
     24     -10.1117      2.00000
     25      -9.8899      2.00000
     26      -9.7328      2.00000
     27      -9.2741      2.00000
     28      -9.1033      2.00000
     29      -8.9764      2.00000
     30      -8.1783      2.00000
     31      -6.9158      2.00000
     32      -6.6931      2.00000
     33      -6.4969      2.00000
     34      -6.4575      2.00000
     35      -6.3337      2.00000
     36      -6.1632      2.00000
     37      -6.0946      2.00000
     38      -5.9442      2.00000
     39      -5.8670      2.00000
     40      -5.6559      2.00000
     41      -5.6179      2.00000
     42      -5.4751      2.00000
     43      -5.4635      2.00000
     44      -5.4017      2.00000
     45      -5.3112      2.00000
     46      -5.1289      2.00000
     47      -5.0985      2.00000
     48      -4.9337      2.00000
     49      -4.9211      2.00000
     50      -4.8401      2.00000
     51      -4.6193      2.00000
     52      -4.5869      2.00000
     53      -4.5116      2.00000
     54      -4.5054      2.00000
     55      -4.4441      2.00000
     56      -4.4148      2.00000
     57      -4.2992      2.00000
     58      -4.1857      2.00000
     59      -4.1158      2.00000
     60      -4.0023      2.00000
     61      -3.9362      2.00000
     62      -3.8827      2.00000
     63      -3.7853      2.00000
     64      -3.7332      2.00000
     65      -3.5679      2.00000
     66      -3.5600      2.00000
     67      -3.4343      2.00000
     68      -3.3925      2.00000
     69      -3.2175      2.00000
     70      -3.1498      2.00000
     71      -3.1256      2.00000
     72      -3.0718      2.00000
     73      -2.9770      2.00000
     74      -2.8981      2.00000
     75      -2.8537      2.00000
     76      -2.8137      2.00000
     77      -2.7778      2.00000
     78      -2.6802      2.00000
     79      -2.5783      2.00000
     80      -2.4922      2.00000
     81      -2.0188      2.00348
     82      -1.9607      2.01080
     83      -1.7373      2.05009
     84      -1.7046      1.99715
     85      -1.1152     -0.01098
     86      -0.7325     -0.00000
     87      -0.5980     -0.00000
     88      -0.4617     -0.00000
     89      -0.3349     -0.00000
     90      -0.2991     -0.00000
     91      -0.2134     -0.00000
     92      -0.1263     -0.00000
     93       0.0044     -0.00000
     94       0.0908     -0.00000
     95       0.1426     -0.00000
     96       0.2841     -0.00000
     97       0.3094     -0.00000
     98       0.4165     -0.00000
     99       0.6068     -0.00000
    100       0.6296     -0.00000
    101       0.7252     -0.00000
    102       0.7753     -0.00000
    103       0.8320     -0.00000
    104       0.9323     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2420      2.00000
      2     -16.0183      2.00000
      3     -15.6372      2.00000
      4     -15.4873      2.00000
      5     -15.1943      2.00000
      6     -15.0916      2.00000
      7     -14.9549      2.00000
      8     -14.6108      2.00000
      9     -14.5858      2.00000
     10     -14.5416      2.00000
     11     -14.4221      2.00000
     12     -14.3520      2.00000
     13     -14.2827      2.00000
     14     -14.2579      2.00000
     15     -14.0013      2.00000
     16     -13.4885      2.00000
     17     -13.4306      2.00000
     18     -13.2684      2.00000
     19     -11.5487      2.00000
     20     -11.3087      2.00000
     21     -10.9977      2.00000
     22     -10.7268      2.00000
     23     -10.4867      2.00000
     24     -10.2844      2.00000
     25     -10.0809      2.00000
     26      -9.8280      2.00000
     27      -9.6957      2.00000
     28      -9.5183      2.00000
     29      -9.1769      2.00000
     30      -8.6179      2.00000
     31      -7.1032      2.00000
     32      -6.9445      2.00000
     33      -6.8735      2.00000
     34      -6.6722      2.00000
     35      -6.6370      2.00000
     36      -6.4713      2.00000
     37      -6.2626      2.00000
     38      -6.1756      2.00000
     39      -6.0871      2.00000
     40      -5.9855      2.00000
     41      -5.9251      2.00000
     42      -5.8105      2.00000
     43      -5.7789      2.00000
     44      -5.7495      2.00000
     45      -5.6514      2.00000
     46      -5.5152      2.00000
     47      -5.3948      2.00000
     48      -5.3316      2.00000
     49      -5.2841      2.00000
     50      -5.1394      2.00000
     51      -5.0476      2.00000
     52      -4.9799      2.00000
     53      -4.7640      2.00000
     54      -4.7224      2.00000
     55      -4.6535      2.00000
     56      -4.5574      2.00000
     57      -4.4960      2.00000
     58      -4.4327      2.00000
     59      -4.3132      2.00000
     60      -4.2357      2.00000
     61      -4.1301      2.00000
     62      -4.0468      2.00000
     63      -4.0088      2.00000
     64      -3.8597      2.00000
     65      -3.6464      2.00000
     66      -3.6073      2.00000
     67      -3.4304      2.00000
     68      -3.4008      2.00000
     69      -3.3696      2.00000
     70      -3.3464      2.00000
     71      -3.2112      2.00000
     72      -3.1446      2.00000
     73      -3.0726      2.00000
     74      -3.0189      2.00000
     75      -2.9907      2.00000
     76      -2.9503      2.00000
     77      -2.8971      2.00000
     78      -2.8358      2.00000
     79      -2.7030      2.00000
     80      -2.3737      2.00000
     81      -2.2330      2.00001
     82      -2.1248      2.00027
     83      -1.8995      2.02808
     84      -1.8670      2.04176
     85      -0.8759     -0.00003
     86      -0.5228     -0.00000
     87      -0.3991     -0.00000
     88      -0.3039     -0.00000
     89      -0.1220     -0.00000
     90      -0.0526     -0.00000
     91       0.0489     -0.00000
     92       0.1523     -0.00000
     93       0.3896     -0.00000
     94       0.4402     -0.00000
     95       0.5362     -0.00000
     96       0.5882     -0.00000
     97       0.6238     -0.00000
     98       0.6994     -0.00000
     99       0.8516     -0.00000
    100       0.8929     -0.00000
    101       0.9293     -0.00000
    102       1.0030     -0.00000
    103       1.0691     -0.00000
    104       1.1957     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8510      2.00000
      2     -15.6304      2.00000
      3     -15.2995      2.00000
      4     -15.1464      2.00000
      5     -14.8625      2.00000
      6     -14.7781      2.00000
      7     -14.7193      2.00000
      8     -14.6419      2.00000
      9     -14.4406      2.00000
     10     -14.3803      2.00000
     11     -14.2871      2.00000
     12     -14.2009      2.00000
     13     -14.1782      2.00000
     14     -14.1372      2.00000
     15     -13.7840      2.00000
     16     -13.5580      2.00000
     17     -13.2533      2.00000
     18     -13.0747      2.00000
     19     -11.6545      2.00000
     20     -11.4007      2.00000
     21     -11.1235      2.00000
     22     -10.9267      2.00000
     23     -10.6298      2.00000
     24     -10.5552      2.00000
     25     -10.4774      2.00000
     26     -10.3370      2.00000
     27     -10.1425      2.00000
     28     -10.0026      2.00000
     29      -9.5512      2.00000
     30      -9.2662      2.00000
     31      -7.4967      2.00000
     32      -7.4034      2.00000
     33      -7.2690      2.00000
     34      -7.1348      2.00000
     35      -6.4856      2.00000
     36      -6.4211      2.00000
     37      -6.3942      2.00000
     38      -6.3565      2.00000
     39      -6.3309      2.00000
     40      -6.2670      2.00000
     41      -6.2269      2.00000
     42      -6.1209      2.00000
     43      -5.9532      2.00000
     44      -5.8398      2.00000
     45      -5.7783      2.00000
     46      -5.6627      2.00000
     47      -5.5985      2.00000
     48      -5.4324      2.00000
     49      -5.3128      2.00000
     50      -5.2994      2.00000
     51      -5.1674      2.00000
     52      -5.0746      2.00000
     53      -4.9559      2.00000
     54      -4.9262      2.00000
     55      -4.8259      2.00000
     56      -4.7940      2.00000
     57      -4.6540      2.00000
     58      -4.6489      2.00000
     59      -4.5422      2.00000
     60      -4.5000      2.00000
     61      -4.3708      2.00000
     62      -4.2611      2.00000
     63      -3.9872      2.00000
     64      -3.9324      2.00000
     65      -3.8832      2.00000
     66      -3.8365      2.00000
     67      -3.7895      2.00000
     68      -3.6581      2.00000
     69      -3.5912      2.00000
     70      -3.5474      2.00000
     71      -3.4637      2.00000
     72      -3.3367      2.00000
     73      -3.2937      2.00000
     74      -3.2512      2.00000
     75      -3.1370      2.00000
     76      -3.0610      2.00000
     77      -3.0051      2.00000
     78      -2.9417      2.00000
     79      -2.8265      2.00000
     80      -2.6393      2.00000
     81      -2.5158      2.00000
     82      -2.2312      2.00001
     83      -2.1397      2.00018
     84      -1.9668      2.00967
     85      -0.5854     -0.00000
     86      -0.3895     -0.00000
     87      -0.3214     -0.00000
     88      -0.2713     -0.00000
     89      -0.0553     -0.00000
     90      -0.0273     -0.00000
     91       0.0839     -0.00000
     92       0.2173     -0.00000
     93       0.5068     -0.00000
     94       0.5510     -0.00000
     95       0.6614     -0.00000
     96       0.7850     -0.00000
     97       0.8274     -0.00000
     98       0.8606     -0.00000
     99       0.8913     -0.00000
    100       0.9536     -0.00000
    101       1.0786     -0.00000
    102       1.1110     -0.00000
    103       1.2030     -0.00000
    104       1.3399     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3790      2.00000
      2     -15.1630      2.00000
      3     -14.9579      2.00000
      4     -14.9293      2.00000
      5     -14.7946      2.00000
      6     -14.7520      2.00000
      7     -14.7134      2.00000
      8     -14.5826      2.00000
      9     -14.3261      2.00000
     10     -14.2874      2.00000
     11     -14.1861      2.00000
     12     -14.0820      2.00000
     13     -14.0281      2.00000
     14     -13.8839      2.00000
     15     -13.8406      2.00000
     16     -13.7124      2.00000
     17     -13.1048      2.00000
     18     -12.9101      2.00000
     19     -11.5022      2.00000
     20     -11.3008      2.00000
     21     -11.1827      2.00000
     22     -11.1088      2.00000
     23     -11.0136      2.00000
     24     -10.9820      2.00000
     25     -10.8676      2.00000
     26     -10.7452      2.00000
     27     -10.4159      2.00000
     28     -10.1477      2.00000
     29      -9.9342      2.00000
     30      -9.9104      2.00000
     31      -7.6717      2.00000
     32      -7.6504      2.00000
     33      -7.4044      2.00000
     34      -7.3741      2.00000
     35      -6.5898      2.00000
     36      -6.5699      2.00000
     37      -6.4833      2.00000
     38      -6.3669      2.00000
     39      -6.3045      2.00000
     40      -6.2342      2.00000
     41      -6.1960      2.00000
     42      -6.0603      2.00000
     43      -6.0203      2.00000
     44      -5.8768      2.00000
     45      -5.8315      2.00000
     46      -5.7386      2.00000
     47      -5.5396      2.00000
     48      -5.4870      2.00000
     49      -5.3797      2.00000
     50      -5.2588      2.00000
     51      -5.2020      2.00000
     52      -5.1707      2.00000
     53      -5.0941      2.00000
     54      -5.0682      2.00000
     55      -4.9525      2.00000
     56      -4.9181      2.00000
     57      -4.8681      2.00000
     58      -4.7796      2.00000
     59      -4.6837      2.00000
     60      -4.5764      2.00000
     61      -4.5436      2.00000
     62      -4.3589      2.00000
     63      -4.2485      2.00000
     64      -4.1537      2.00000
     65      -3.9842      2.00000
     66      -3.9519      2.00000
     67      -3.8659      2.00000
     68      -3.8064      2.00000
     69      -3.7414      2.00000
     70      -3.6337      2.00000
     71      -3.6138      2.00000
     72      -3.5934      2.00000
     73      -3.5514      2.00000
     74      -3.4978      2.00000
     75      -3.1772      2.00000
     76      -3.0811      2.00000
     77      -2.9929      2.00000
     78      -2.9684      2.00000
     79      -2.8597      2.00000
     80      -2.8378      2.00000
     81      -2.6758      2.00000
     82      -2.5249      2.00000
     83      -2.1199      2.00030
     84      -1.9772      2.00799
     85      -0.4318     -0.00000
     86      -0.2979     -0.00000
     87      -0.2123     -0.00000
     88      -0.0778     -0.00000
     89      -0.0423     -0.00000
     90       0.1677     -0.00000
     91       0.2231     -0.00000
     92       0.2755     -0.00000
     93       0.4646     -0.00000
     94       0.5549     -0.00000
     95       0.6239     -0.00000
     96       0.6812     -0.00000
     97       0.7423     -0.00000
     98       0.8071     -0.00000
     99       0.8626     -0.00000
    100       0.8830     -0.00000
    101       0.9768     -0.00000
    102       1.0778     -0.00000
    103       1.1671     -0.00000
    104       1.2148     -0.00000


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


 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
 42.399 -71.805  -0.000  -0.024  -0.057  -0.000  -0.038  -0.092
-71.805 124.102   0.000   0.039   0.095   0.000   0.063   0.153
 -0.000   0.000   9.655   0.000   0.000  15.386   0.000   0.000
 -0.024   0.039   0.000   9.654  -0.001   0.000  15.384  -0.002
 -0.057   0.095   0.000  -0.001   9.651   0.000  -0.002  15.379
 -0.000   0.000  15.386   0.000   0.000  24.528   0.000   0.000
 -0.038   0.063   0.000  15.384  -0.002   0.000  24.525  -0.004
 -0.092   0.153   0.000  -0.002  15.379   0.000  -0.004  24.517
  0.000  -0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.002  -0.000  -0.002   0.003  -0.000  -0.003   0.005
 -0.002   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.003
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.013  -0.023   0.000   0.105   0.254   0.000  -0.024  -0.062   0.000   0.000  -0.001   0.024   0.012
 -0.023   0.013   0.000  -0.044  -0.099   0.000   0.012   0.026   0.000   0.000   0.001  -0.004  -0.003
  0.000   0.000   2.471   0.000   0.000  -0.733   0.000   0.000  -0.069   0.014   0.000   0.000   0.000
  0.105  -0.044   0.000   2.683   0.336   0.000  -0.817  -0.114   0.000   0.000  -0.036  -0.132  -0.067
  0.254  -0.099   0.000   0.336   2.884   0.000  -0.114  -0.842   0.000   0.000   0.019  -0.108  -0.097
  0.000   0.000  -0.733   0.000   0.000   0.239   0.000   0.000   0.020  -0.004   0.000   0.000   0.000
 -0.024   0.012   0.000  -0.817  -0.114   0.000   0.272   0.044   0.000   0.000   0.011   0.041   0.021
 -0.062   0.026   0.000  -0.114  -0.842   0.000   0.044   0.276   0.000   0.000  -0.006   0.037   0.032
  0.000   0.000  -0.069   0.000   0.000   0.020   0.000   0.000   0.022  -0.016   0.000   0.000   0.000
  0.000   0.000   0.014   0.000   0.000  -0.004   0.000   0.000  -0.016   0.035   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.036   0.019   0.000   0.011  -0.006   0.000   0.000   0.011   0.001  -0.000
  0.024  -0.004   0.000  -0.132  -0.108   0.000   0.041   0.037   0.000   0.000   0.001   0.033   0.016
  0.012  -0.003   0.000  -0.067  -0.097   0.000   0.021   0.032   0.000   0.000  -0.000   0.016   0.020


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0978: real time      0.0979
    FORLOC:  cpu time      0.0036: real time      0.0036
    FORNL :  cpu time      0.4715: real time      0.4716
    STRESS:  cpu time      0.9112: real time      0.9270
    FORCOR:  cpu time      0.0352: real time      0.0352
    FORHAR:  cpu time      0.0108: real time      0.0108
    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    22.18944    22.18944    22.18944
  Ewald   15199.14031 19506.78252-19619.64439    -0.00000     0.00000   266.74089
  Hartree 16838.72293 20623.75314-16327.02916     0.00000    -0.00000   390.11565
  E(xc)    -614.38711  -613.40316  -618.58685     0.00000     0.00000    -1.65176
  Local  -35056.23286-43129.82934 32908.01901     0.00000    -0.00000  -666.01351
  n-local  2287.26886  2289.46424  2310.47726     0.00000     0.00000     8.80678
  augment  -522.26724  -519.61367  -527.73234     0.00000    -0.00000    -2.64054
  Kinetic  1845.35148  1816.84718  1850.01110     0.00000     0.00000     4.49341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21418    -3.80964    -2.29593     0.00000     0.00000    -0.14907
  in kB      -0.14630    -2.60227    -1.56830     0.00000     0.00000    -0.10182
  external pressure =       -1.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.297E+02 0.351E-12 -.184E+03   0.389E+02 0.271E-15 0.188E+03   -.917E+01 0.176E-23 -.377E+01   -.211E-02 0.525E-14 0.426E-02
   -.615E+02 -.578E-12 0.893E+02   0.636E+02 -.885E-14 -.995E+02   -.214E+01 0.124E-22 0.103E+02   0.180E-02 0.135E-14 -.292E-02
   0.825E+02 0.432E-12 0.343E+03   -.806E+02 -.668E-14 -.353E+03   -.223E+01 -.473E-23 0.108E+02   0.431E-03 0.218E-14 0.105E-02
   0.264E+02 0.879E-12 0.183E+03   -.357E+02 -.492E-15 -.187E+03   0.937E+01 0.287E-23 0.376E+01   -.855E-03 0.481E-14 -.367E-02
   -.792E+02 -.223E-12 -.336E+03   0.766E+02 0.758E-14 0.346E+03   0.264E+01 0.370E-23 -.104E+02   0.247E-02 -.470E-14 -.210E-02
   0.613E+02 0.631E-13 -.957E+02   -.633E+02 -.748E-14 0.106E+03   0.219E+01 0.895E-24 -.108E+02   -.216E-03 -.211E-14 -.504E-03
   0.178E+03 0.511E-13 -.214E+03   -.182E+03 0.115E-15 0.202E+03   0.353E+01 -.235E-23 0.117E+02   -.199E-02 -.793E-14 0.419E-02
   -.178E+02 0.212E-12 -.350E+03   0.256E+02 -.103E-14 0.360E+03   -.771E+01 -.128E-24 -.935E+01   -.337E-02 0.873E-14 -.105E-02
   0.486E+02 -.177E-12 0.128E+02   -.406E+02 -.473E-14 -.467E+01   -.834E+01 -.527E-24 -.790E+01   -.908E-03 -.224E-14 0.193E-02
   -.188E+03 -.265E-13 0.206E+03   0.192E+03 -.558E-14 -.196E+03   -.415E+01 -.223E-23 -.113E+02   0.295E-03 -.932E-15 -.237E-02
   -.358E+02 -.451E-11 -.136E+02   0.272E+02 -.377E-14 0.588E+01   0.863E+01 0.113E-22 0.774E+01   0.339E-02 0.322E-13 -.248E-02
   0.109E+02 -.508E-12 0.361E+03   -.173E+02 -.843E-14 -.370E+03   0.701E+01 -.208E-24 0.969E+01   -.985E-03 0.396E-14 0.591E-03
   0.222E+03 -.506E-14 -.433E+03   -.224E+03 -.814E-15 0.437E+03   0.226E+01 -.573E-23 -.480E+01   -.752E-03 0.523E-14 0.137E-02
   0.141E+03 0.354E-12 -.310E+02   -.145E+03 0.106E-13 0.299E+02   0.380E+01 -.387E-24 0.110E+01   -.546E-02 0.803E-14 0.381E-02
   0.491E+02 0.186E-11 -.397E+03   -.542E+02 0.123E-14 0.397E+03   0.503E+01 -.336E-27 0.655E-01   -.357E-02 -.411E-13 0.288E-02
   0.175E+03 -.497E-12 0.212E+03   -.180E+03 0.909E-15 -.215E+03   0.489E+01 -.273E-23 0.230E+01   0.104E-02 0.142E-13 0.187E-02
   -.432E+02 0.768E-12 -.395E+03   0.423E+02 -.123E-14 0.399E+03   0.938E+00 -.597E-23 -.406E+01   0.426E-02 0.266E-13 -.450E-02
   0.764E+02 -.122E-11 -.864E+02   -.774E+02 0.605E-15 0.901E+02   0.101E+01 -.703E-24 -.396E+01   -.772E-03 -.133E-14 0.345E-04
   -.223E+03 -.625E-12 0.437E+03   0.224E+03 0.158E-13 -.442E+03   -.149E+01 0.428E-24 0.554E+01   -.115E-03 0.244E-13 -.122E-02
   -.142E+03 -.408E-12 0.255E+02   0.146E+03 0.355E-14 -.245E+02   -.370E+01 0.368E-23 -.105E+01   0.143E-02 0.686E-14 -.309E-02
   -.167E+03 0.226E-12 -.216E+03   0.171E+03 -.232E-14 0.219E+03   -.475E+01 0.154E-23 -.253E+01   0.777E-02 -.397E-13 -.415E-02
   -.500E+02 -.120E-13 0.388E+03   0.548E+02 0.897E-14 -.387E+03   -.531E+01 -.149E-23 -.954E+00   -.154E-02 -.965E-14 -.636E-03
   -.734E+02 -.296E-13 0.920E+02   0.743E+02 0.424E-14 -.960E+02   -.926E+00 -.502E-24 0.384E+01   0.235E-02 -.256E-13 -.951E-02
   0.420E+02 -.381E-13 0.394E+03   -.409E+02 0.520E-14 -.397E+03   -.111E+01 0.709E-23 0.388E+01   -.224E-03 -.639E-14 0.841E-03
   -.181E+03 0.173E-11 -.393E+03   0.185E+03 0.627E-15 0.396E+03   -.350E+01 0.909E-24 -.325E+01   0.567E-02 0.635E-15 -.255E-02
   0.389E+02 0.282E-12 -.293E+02   -.353E+02 0.429E-14 0.325E+02   -.369E+01 0.668E-24 -.328E+01   -.151E-02 0.730E-14 -.195E-03
   -.595E+02 -.766E-13 0.438E+03   0.588E+02 -.766E-14 -.443E+03   0.802E+00 0.120E-22 0.488E+01   0.409E-03 -.215E-13 -.287E-02
   -.450E+02 -.335E-13 0.324E+02   0.418E+02 -.101E-13 -.358E+02   0.333E+01 0.268E-23 0.349E+01   0.125E-02 0.114E-14 0.201E-03
   0.189E+03 -.450E-13 0.398E+03   -.193E+03 0.362E-14 -.401E+03   0.365E+01 0.154E-24 0.310E+01   0.487E-03 -.402E-14 0.187E-02
   0.544E+02 0.465E-12 -.440E+03   -.532E+02 -.431E-14 0.444E+03   -.127E+01 -.278E-24 -.471E+01   -.899E-02 -.248E-13 0.557E-02
 -----------------------------------------------------------------------------------------------
   0.402E+00 -.135E-11 -.418E-01   0.149E-12 -.586E-14 0.227E-12   -.405E+00 0.342E-22 0.581E-01   -.311E-03 -.391E-13 -.133E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.67564     -0.00000      5.97757         0.038331     -0.000000      0.077070
     13.99948      1.92970      5.74679        -0.015295      0.000000     -0.004825
     23.95766      1.92970      0.31466        -0.285810     -0.000000      0.328861
      6.74924      1.92970      2.66556         0.097479      0.000000      0.009611
     16.35173      0.00000      8.27908         0.035459     -0.000000      0.016115
      0.46960      0.00000      2.95473         0.151297     -0.000000     -0.256975
      4.17570      1.92970      6.61889        -0.071208     -0.000000      0.039909
     11.58740     -0.00000      8.32788         0.005363     -0.000000      0.032741
     21.58880      0.00000      2.99462        -0.388169     -0.000000      0.256676
     10.28747      0.00000      2.14245        -0.004395     -0.000000     -0.776270
     18.76608      1.92970      5.60731         0.037915     -0.000000     -0.027020
      2.83872      1.92970      0.27477         0.629385     -0.000000      0.323443
      3.42500      0.00000      8.07201         0.014909     -0.000000     -0.042379
      5.72405      0.00000      4.48932        -0.057615      0.000000     -0.020976
      9.96596      1.92970      8.15369         0.003935      0.000000     -0.010170
     19.93103      1.92970      2.66013         0.197549      0.000000      0.018520
     14.19271      1.92970      8.18036         0.034472      0.000000     -0.026932
     24.11857      1.92970      2.79232         0.068306     -0.000000     -0.251492
     10.91180      1.92970      0.57055        -0.023301      0.000000      0.590906
      8.71614      1.92970      4.17007        -0.058037      0.000000     -0.022706
     20.38062      0.00000      6.00020         0.001557      0.000000     -0.034585
      4.49623      0.00000      0.60926        -0.508757     -0.000000     -0.252495
     16.12033      0.00000      5.84602        -0.002236     -0.000000     -0.088534
      0.30895      0.00000      0.47684        -0.050690     -0.000000      0.268530
     18.19562      1.92970      8.11920        -0.010154      0.000000      0.037969
      2.34131      1.92970      2.75597        -0.100830     -0.000000     -0.044898
      7.93714      0.00000      1.20531         0.127089      0.000000      0.148614
     12.10449      0.00000      5.86158         0.057108     -0.000000      0.023654
     22.08595      0.00000      0.51342         0.145408     -0.000000     -0.309143
      6.52726      1.92970      7.48832        -0.069064     -0.000000     -0.003218
 -----------------------------------------------------------------------------------
    total drift:                               -0.002995     -0.000000      0.003004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.22792036 eV

  energy  without entropy=     -130.24896330  energy(sigma->0) =     -130.23493467
 
 d Force = 0.2928959E-02[ 0.255E-02, 0.331E-02]  d Energy = 0.2953960E-02-0.250E-04
 d Force = 0.8133114E+01[ 0.813E+01, 0.814E+01]  d Ewald  = 0.8133116E+01-0.210E-05


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


    POTLOK:  cpu time      0.0353: real time      0.0353


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


 stress matrix after NEB project (eV)
     -0.21418      0.00000     -0.14907
      0.00000     -3.80964      0.00000
     -0.14907      0.00000     -2.29593
  FORCES: max atom, RMS     0.088562    0.040823
  FORCE total and by dimension    0.223599    0.088534
  Stress total and by dimension    4.458134    3.809638
 Conjugate gradient step on ions:
 trial-energy change:   -0.002954  1 .order   -0.002929   -0.003307   -0.002551
  (g-gl).g = 0.375E-02      g.g   = 0.375E-02  gl.gl    = 0.335E-02
 g(Force)  = 0.375E-02   g(Stress)= 0.000E+00 ortho     =-0.401E-04
 gamma     =   1.11968
 trial     =   0.89359
 opt step  =   3.57434  (harmonic =   3.90940) maximal distance =0.02746007
 next E    =  -130.232200   (d E  =  -0.00723)


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


    WAVPRE:  cpu time      0.0184: real time      0.0253
    FEWALD:  cpu time      0.0008: real time      0.0008
    ORTHCH:  cpu time      0.1430: real time      0.1431
     LOOP+:  cpu time     13.6056: real time     13.7419


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


    POTLOK:  cpu time      0.0331: real time      0.0334
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6466: real time      1.6540
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0954: real time      0.0964
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7784: real time      1.7870

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.1728170E-01  (-0.3426545E+00)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6604584 magnetization 

 Broyden mixing:
  rms(total) = 0.10479E+00    rms(broyden)= 0.10478E+00
  rms(prec ) = 0.10561E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15061.98404064
  -Hartree energ DENC   =    -21111.60542945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.48736502
  PAW double counting   =     12714.57812881   -12012.14866729
  entropy T*S    EENTRO =         0.02077982
  eigenvalues    EBANDS =     -1257.90681774
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.21063789 eV

  energy without entropy =     -130.23141771  energy(sigma->0) =     -130.21756450


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




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


    POTLOK:  cpu time      0.0367: real time      0.0469
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9058: real time      1.9067
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0966: real time      0.0966
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0423: real time      2.0534

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2329869E-01  (-0.2694313E-01)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6672861 magnetization 

 Broyden mixing:
  rms(total) = 0.46740E-01    rms(broyden)= 0.46735E-01
  rms(prec ) = 0.47715E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7131
  0.7131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15061.98404064
  -Hartree energ DENC   =    -21111.66704032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49690719
  PAW double counting   =     12717.68873922   -12015.25538554
  entropy T*S    EENTRO =         0.02124737
  eigenvalues    EBANDS =     -1257.86332310
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23393658 eV

  energy without entropy =     -130.25518395  energy(sigma->0) =     -130.24101904


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0360: real time      0.0459
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9775: real time      1.9788
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0964: real time      0.0965
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1134: real time      2.1247

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.9004071E-03  (-0.7241941E-03)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6671761 magnetization 

 Broyden mixing:
  rms(total) = 0.34093E-01    rms(broyden)= 0.34093E-01
  rms(prec ) = 0.34582E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  0.7374  0.7374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15061.98404064
  -Hartree energ DENC   =    -21111.55418437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49154714
  PAW double counting   =     12711.91330989   -12009.47959046
  entropy T*S    EENTRO =         0.02093182
  eigenvalues    EBANDS =     -1257.98068889
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23303617 eV

  energy without entropy =     -130.25396799  energy(sigma->0) =     -130.24001345


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0358: real time      0.0457
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9418: real time      1.9429
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0963: real time      0.0967
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0774: real time      2.0887

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.3216461E-03  (-0.1450680E-03)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6670916 magnetization 

 Broyden mixing:
  rms(total) = 0.23580E-01    rms(broyden)= 0.23580E-01
  rms(prec ) = 0.23839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9854
  0.7454  1.1054  1.1054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15061.98404064
  -Hartree energ DENC   =    -21111.48459848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49131616
  PAW double counting   =     12708.19067921   -12005.75584195
  entropy T*S    EENTRO =         0.02089182
  eigenvalues    EBANDS =     -1258.05126196
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23271453 eV

  energy without entropy =     -130.25360635  energy(sigma->0) =     -130.23967847


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0362: real time      0.0459
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9517: real time      1.9525
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0963: real time      0.0963
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0877: real time      2.0982

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1597380E-03  (-0.3476917E-04)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6672445 magnetization 

 Broyden mixing:
  rms(total) = 0.14386E-01    rms(broyden)= 0.14386E-01
  rms(prec ) = 0.14530E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2169
  2.1288  1.0952  0.8218  0.8218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15061.98404064
  -Hartree energ DENC   =    -21111.40684032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49466260
  PAW double counting   =     12702.83758874   -12000.40062423
  entropy T*S    EENTRO =         0.02093220
  eigenvalues    EBANDS =     -1258.12768156
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23255479 eV

  energy without entropy =     -130.25348699  energy(sigma->0) =     -130.23953219


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0358: real time      0.0442
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9495: real time      1.9509
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0971: real time      0.0971
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.0862: real time      2.0961

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.4123332E-04  (-0.5087823E-04)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6672694 magnetization 

 Broyden mixing:
  rms(total) = 0.57880E-02    rms(broyden)= 0.57880E-02
  rms(prec ) = 0.58233E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1218
  2.1550  1.1272  0.8125  0.8125  0.7017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15061.98404064
  -Hartree energ DENC   =    -21111.30812077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49713011
  PAW double counting   =     12696.33095869   -11993.89178558
  entropy T*S    EENTRO =         0.02091479
  eigenvalues    EBANDS =     -1258.22608357
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23251356 eV

  energy without entropy =     -130.25342835  energy(sigma->0) =     -130.23948515


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0361: real time      0.0459
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.8066: real time      1.8075
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0966: real time      0.0967
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.9427: real time      1.9535

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1121723E-04  (-0.1160421E-04)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6672342 magnetization 

 Broyden mixing:
  rms(total) = 0.40293E-02    rms(broyden)= 0.40293E-02
  rms(prec ) = 0.40640E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1396
  2.6041  1.0017  1.0017  0.7940  0.7181  0.7181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15061.98404064
  -Hartree energ DENC   =    -21111.30123246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49753276
  PAW double counting   =     12696.26846199   -11993.82910868
  entropy T*S    EENTRO =         0.02094893
  eigenvalues    EBANDS =     -1258.23279476
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23252477 eV

  energy without entropy =     -130.25347370  energy(sigma->0) =     -130.23950775


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0361: real time      0.0453
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.2640: real time      1.2646
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3028: real time      1.3126

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.6262586E-05  (-0.8313268E-06)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6672342 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15061.98404064
  -Hartree energ DENC   =    -21111.27258079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49801909
  PAW double counting   =     12695.14103440   -11992.70139684
  entropy T*S    EENTRO =         0.02096449
  eigenvalues    EBANDS =     -1258.26126620
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23253104 eV

  energy without entropy =     -130.25349553  energy(sigma->0) =     -130.23951920


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5858       2 -95.4507       3 -95.6869       4 -94.5733       5 -95.4308
       6 -95.6847       7 -94.3804       8 -95.2754       9 -95.4483      10 -94.4047
      11 -95.4166      12 -95.4645      13 -92.1714      14 -92.5320      15 -93.1016
      16 -93.3330      17 -93.3778      18 -93.6839      19 -92.0658      20 -92.5863
      21 -93.3215      22 -93.1827      23 -93.4336      24 -93.7047      25 -93.4713
      26 -93.7108      27 -92.6441      28 -93.5409      29 -93.6065      30 -92.6495
 
 
 
 E-fermi :  -1.5340     XC(G=0):  -3.5731     alpha+bet : -3.4022

 Fermi energy:        -1.5339519662

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5812      2.00000
      2     -16.3413      2.00000
      3     -15.9539      2.00000
      4     -15.7965      2.00000
      5     -15.5044      2.00000
      6     -15.3816      2.00000
      7     -15.2148      2.00000
      8     -14.8836      2.00000
      9     -14.8471      2.00000
     10     -14.6811      2.00000
     11     -14.5829      2.00000
     12     -14.5036      2.00000
     13     -14.3978      2.00000
     14     -14.2926      2.00000
     15     -14.2512      2.00000
     16     -13.7123      2.00000
     17     -13.4551      2.00000
     18     -13.4399      2.00000
     19     -11.3531      2.00000
     20     -11.1417      2.00000
     21     -10.9443      2.00000
     22     -10.6246      2.00000
     23     -10.3350      2.00000
     24     -10.0685      2.00000
     25      -9.8596      2.00000
     26      -9.7117      2.00000
     27      -9.1408      2.00000
     28      -8.9838      2.00000
     29      -8.9114      2.00000
     30      -8.0441      2.00000
     31      -6.9822      2.00000
     32      -6.7494      2.00000
     33      -6.4977      2.00000
     34      -6.2709      2.00000
     35      -6.1663      2.00000
     36      -6.0661      2.00000
     37      -5.9271      2.00000
     38      -5.7549      2.00000
     39      -5.5384      2.00000
     40      -5.4699      2.00000
     41      -5.4312      2.00000
     42      -5.3001      2.00000
     43      -5.1874      2.00000
     44      -5.1512      2.00000
     45      -5.0680      2.00000
     46      -4.9137      2.00000
     47      -4.8629      2.00000
     48      -4.7147      2.00000
     49      -4.6979      2.00000
     50      -4.6283      2.00000
     51      -4.5636      2.00000
     52      -4.4440      2.00000
     53      -4.4186      2.00000
     54      -4.3445      2.00000
     55      -4.3325      2.00000
     56      -4.2239      2.00000
     57      -4.1845      2.00000
     58      -4.0011      2.00000
     59      -3.9049      2.00000
     60      -3.8658      2.00000
     61      -3.7404      2.00000
     62      -3.7160      2.00000
     63      -3.7035      2.00000
     64      -3.6573      2.00000
     65      -3.5738      2.00000
     66      -3.5529      2.00000
     67      -3.4221      2.00000
     68      -3.3533      2.00000
     69      -3.3321      2.00000
     70      -3.2425      2.00000
     71      -3.1786      2.00000
     72      -3.0956      2.00000
     73      -2.9836      2.00000
     74      -2.8807      2.00000
     75      -2.8639      2.00000
     76      -2.6916      2.00000
     77      -2.6743      2.00000
     78      -2.6420      2.00000
     79      -2.5480      2.00000
     80      -2.5430      2.00000
     81      -2.2824      2.00000
     82      -2.0581      2.00133
     83      -1.7207      2.03362
     84      -1.6401      1.77314
     85      -1.2257     -0.05154
     86      -1.1643     -0.02530
     87      -0.9122     -0.00010
     88      -0.8337     -0.00001
     89      -0.6190     -0.00000
     90      -0.5402     -0.00000
     91      -0.4446     -0.00000
     92      -0.2254     -0.00000
     93      -0.1234     -0.00000
     94       0.0087     -0.00000
     95       0.1644     -0.00000
     96       0.1695     -0.00000
     97       0.2045     -0.00000
     98       0.3551     -0.00000
     99       0.4305     -0.00000
    100       0.5250     -0.00000
    101       0.5313     -0.00000
    102       0.7126     -0.00000
    103       0.8101     -0.00000
    104       0.8992     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4945      2.00000
      2     -16.2551      2.00000
      3     -15.8722      2.00000
      4     -15.7153      2.00000
      5     -15.4193      2.00000
      6     -15.3049      2.00000
      7     -15.1444      2.00000
      8     -14.8065      2.00000
      9     -14.7815      2.00000
     10     -14.6158      2.00000
     11     -14.5615      2.00000
     12     -14.4628      2.00000
     13     -14.3603      2.00000
     14     -14.2815      2.00000
     15     -14.1804      2.00000
     16     -13.6459      2.00000
     17     -13.4372      2.00000
     18     -13.3972      2.00000
     19     -11.4069      2.00000
     20     -11.1844      2.00000
     21     -10.9502      2.00000
     22     -10.6406      2.00000
     23     -10.3728      2.00000
     24     -10.1149      2.00000
     25      -9.8987      2.00000
     26      -9.7417      2.00000
     27      -9.2759      2.00000
     28      -9.1130      2.00000
     29      -8.9698      2.00000
     30      -8.1868      2.00000
     31      -6.9190      2.00000
     32      -6.6938      2.00000
     33      -6.4977      2.00000
     34      -6.4589      2.00000
     35      -6.3248      2.00000
     36      -6.1605      2.00000
     37      -6.0942      2.00000
     38      -5.9282      2.00000
     39      -5.8612      2.00000
     40      -5.6635      2.00000
     41      -5.6183      2.00000
     42      -5.4741      2.00000
     43      -5.4601      2.00000
     44      -5.4005      2.00000
     45      -5.3083      2.00000
     46      -5.1315      2.00000
     47      -5.0863      2.00000
     48      -4.9321      2.00000
     49      -4.9130      2.00000
     50      -4.8437      2.00000
     51      -4.6213      2.00000
     52      -4.5876      2.00000
     53      -4.5130      2.00000
     54      -4.5074      2.00000
     55      -4.4497      2.00000
     56      -4.4207      2.00000
     57      -4.3012      2.00000
     58      -4.1862      2.00000
     59      -4.1165      2.00000
     60      -4.0030      2.00000
     61      -3.9367      2.00000
     62      -3.8818      2.00000
     63      -3.7801      2.00000
     64      -3.7342      2.00000
     65      -3.5735      2.00000
     66      -3.5548      2.00000
     67      -3.4418      2.00000
     68      -3.3945      2.00000
     69      -3.2120      2.00000
     70      -3.1495      2.00000
     71      -3.1044      2.00000
     72      -3.0780      2.00000
     73      -2.9785      2.00000
     74      -2.8970      2.00000
     75      -2.8527      2.00000
     76      -2.8097      2.00000
     77      -2.7800      2.00000
     78      -2.6801      2.00000
     79      -2.5809      2.00000
     80      -2.4960      2.00000
     81      -2.0251      2.00281
     82      -1.9632      2.00969
     83      -1.7328      2.04903
     84      -1.7029      2.00124
     85      -1.1145     -0.01154
     86      -0.7356     -0.00000
     87      -0.6084     -0.00000
     88      -0.4619     -0.00000
     89      -0.3390     -0.00000
     90      -0.3031     -0.00000
     91      -0.2134     -0.00000
     92      -0.1254     -0.00000
     93       0.0070     -0.00000
     94       0.0908     -0.00000
     95       0.1445     -0.00000
     96       0.2845     -0.00000
     97       0.3091     -0.00000
     98       0.4076     -0.00000
     99       0.6011     -0.00000
    100       0.6238     -0.00000
    101       0.7209     -0.00000
    102       0.7707     -0.00000
    103       0.8333     -0.00000
    104       0.9254     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2422      2.00000
      2     -16.0046      2.00000
      3     -15.6396      2.00000
      4     -15.4834      2.00000
      5     -15.1760      2.00000
      6     -15.0896      2.00000
      7     -14.9548      2.00000
      8     -14.6181      2.00000
      9     -14.5908      2.00000
     10     -14.5437      2.00000
     11     -14.4252      2.00000
     12     -14.3521      2.00000
     13     -14.2786      2.00000
     14     -14.2657      2.00000
     15     -13.9916      2.00000
     16     -13.4844      2.00000
     17     -13.4157      2.00000
     18     -13.2670      2.00000
     19     -11.5495      2.00000
     20     -11.3010      2.00000
     21     -11.0021      2.00000
     22     -10.7289      2.00000
     23     -10.4790      2.00000
     24     -10.2873      2.00000
     25     -10.0877      2.00000
     26      -9.8353      2.00000
     27      -9.6969      2.00000
     28      -9.5264      2.00000
     29      -9.1706      2.00000
     30      -8.6213      2.00000
     31      -7.1049      2.00000
     32      -6.9414      2.00000
     33      -6.8717      2.00000
     34      -6.6740      2.00000
     35      -6.6275      2.00000
     36      -6.4702      2.00000
     37      -6.2641      2.00000
     38      -6.1816      2.00000
     39      -6.0793      2.00000
     40      -5.9813      2.00000
     41      -5.9198      2.00000
     42      -5.8004      2.00000
     43      -5.7718      2.00000
     44      -5.7407      2.00000
     45      -5.6515      2.00000
     46      -5.5145      2.00000
     47      -5.3928      2.00000
     48      -5.3328      2.00000
     49      -5.2842      2.00000
     50      -5.1411      2.00000
     51      -5.0505      2.00000
     52      -4.9848      2.00000
     53      -4.7659      2.00000
     54      -4.7280      2.00000
     55      -4.6549      2.00000
     56      -4.5528      2.00000
     57      -4.4973      2.00000
     58      -4.4355      2.00000
     59      -4.3100      2.00000
     60      -4.2283      2.00000
     61      -4.1364      2.00000
     62      -4.0488      2.00000
     63      -4.0073      2.00000
     64      -3.8593      2.00000
     65      -3.6504      2.00000
     66      -3.5862      2.00000
     67      -3.4358      2.00000
     68      -3.4030      2.00000
     69      -3.3783      2.00000
     70      -3.3530      2.00000
     71      -3.2087      2.00000
     72      -3.1443      2.00000
     73      -3.0672      2.00000
     74      -3.0137      2.00000
     75      -2.9903      2.00000
     76      -2.9433      2.00000
     77      -2.8999      2.00000
     78      -2.8378      2.00000
     79      -2.7068      2.00000
     80      -2.3739      2.00000
     81      -2.2466      2.00001
     82      -2.1263      2.00023
     83      -1.9036      2.02529
     84      -1.8636      2.04171
     85      -0.8762     -0.00003
     86      -0.5288     -0.00000
     87      -0.4024     -0.00000
     88      -0.3038     -0.00000
     89      -0.1273     -0.00000
     90      -0.0489     -0.00000
     91       0.0500     -0.00000
     92       0.1541     -0.00000
     93       0.3859     -0.00000
     94       0.4332     -0.00000
     95       0.5359     -0.00000
     96       0.5879     -0.00000
     97       0.6225     -0.00000
     98       0.6951     -0.00000
     99       0.8408     -0.00000
    100       0.8850     -0.00000
    101       0.9192     -0.00000
    102       0.9923     -0.00000
    103       1.0604     -0.00000
    104       1.1887     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8511      2.00000
      2     -15.6168      2.00000
      3     -15.3008      2.00000
      4     -15.1426      2.00000
      5     -14.8632      2.00000
      6     -14.7567      2.00000
      7     -14.7186      2.00000
      8     -14.6418      2.00000
      9     -14.4395      2.00000
     10     -14.3841      2.00000
     11     -14.2911      2.00000
     12     -14.2124      2.00000
     13     -14.1791      2.00000
     14     -14.1408      2.00000
     15     -13.7768      2.00000
     16     -13.5378      2.00000
     17     -13.2567      2.00000
     18     -13.0725      2.00000
     19     -11.6555      2.00000
     20     -11.3977      2.00000
     21     -11.1275      2.00000
     22     -10.9297      2.00000
     23     -10.6332      2.00000
     24     -10.5418      2.00000
     25     -10.4827      2.00000
     26     -10.3379      2.00000
     27     -10.1478      2.00000
     28     -10.0060      2.00000
     29      -9.5464      2.00000
     30      -9.2627      2.00000
     31      -7.4976      2.00000
     32      -7.4041      2.00000
     33      -7.2611      2.00000
     34      -7.1214      2.00000
     35      -6.4890      2.00000
     36      -6.4191      2.00000
     37      -6.3930      2.00000
     38      -6.3562      2.00000
     39      -6.3095      2.00000
     40      -6.2700      2.00000
     41      -6.2242      2.00000
     42      -6.1126      2.00000
     43      -5.9536      2.00000
     44      -5.8461      2.00000
     45      -5.7775      2.00000
     46      -5.6605      2.00000
     47      -5.6007      2.00000
     48      -5.4349      2.00000
     49      -5.3105      2.00000
     50      -5.3014      2.00000
     51      -5.1683      2.00000
     52      -5.0722      2.00000
     53      -4.9641      2.00000
     54      -4.9299      2.00000
     55      -4.8251      2.00000
     56      -4.7886      2.00000
     57      -4.6554      2.00000
     58      -4.6457      2.00000
     59      -4.5425      2.00000
     60      -4.4977      2.00000
     61      -4.3685      2.00000
     62      -4.2613      2.00000
     63      -3.9785      2.00000
     64      -3.9322      2.00000
     65      -3.8861      2.00000
     66      -3.8410      2.00000
     67      -3.7876      2.00000
     68      -3.6560      2.00000
     69      -3.5886      2.00000
     70      -3.5462      2.00000
     71      -3.4664      2.00000
     72      -3.3360      2.00000
     73      -3.2927      2.00000
     74      -3.2548      2.00000
     75      -3.1376      2.00000
     76      -3.0598      2.00000
     77      -3.0068      2.00000
     78      -2.9414      2.00000
     79      -2.8273      2.00000
     80      -2.6420      2.00000
     81      -2.5179      2.00000
     82      -2.2356      2.00001
     83      -2.1500      2.00012
     84      -1.9704      2.00849
     85      -0.5868     -0.00000
     86      -0.3997     -0.00000
     87      -0.3247     -0.00000
     88      -0.2746     -0.00000
     89      -0.0605     -0.00000
     90      -0.0245     -0.00000
     91       0.0849     -0.00000
     92       0.2083     -0.00000
     93       0.5048     -0.00000
     94       0.5569     -0.00000
     95       0.6631     -0.00000
     96       0.7727     -0.00000
     97       0.8254     -0.00000
     98       0.8567     -0.00000
     99       0.8812     -0.00000
    100       0.9441     -0.00000
    101       1.0687     -0.00000
    102       1.1069     -0.00000
    103       1.2015     -0.00000
    104       1.3263     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3791      2.00000
      2     -15.1498      2.00000
      3     -14.9582      2.00000
      4     -14.9288      2.00000
      5     -14.7913      2.00000
      6     -14.7513      2.00000
      7     -14.7018      2.00000
      8     -14.5798      2.00000
      9     -14.3067      2.00000
     10     -14.3022      2.00000
     11     -14.2015      2.00000
     12     -14.0834      2.00000
     13     -14.0274      2.00000
     14     -13.8882      2.00000
     15     -13.8191      2.00000
     16     -13.7111      2.00000
     17     -13.1077      2.00000
     18     -12.9065      2.00000
     19     -11.5030      2.00000
     20     -11.3058      2.00000
     21     -11.1849      2.00000
     22     -11.1119      2.00000
     23     -11.0136      2.00000
     24     -10.9842      2.00000
     25     -10.8745      2.00000
     26     -10.7464      2.00000
     27     -10.4034      2.00000
     28     -10.1480      2.00000
     29      -9.9295      2.00000
     30      -9.8998      2.00000
     31      -7.6722      2.00000
     32      -7.6508      2.00000
     33      -7.3942      2.00000
     34      -7.3607      2.00000
     35      -6.5701      2.00000
     36      -6.5448      2.00000
     37      -6.4876      2.00000
     38      -6.3682      2.00000
     39      -6.3071      2.00000
     40      -6.2396      2.00000
     41      -6.1982      2.00000
     42      -6.0597      2.00000
     43      -6.0220      2.00000
     44      -5.8788      2.00000
     45      -5.8337      2.00000
     46      -5.7464      2.00000
     47      -5.5421      2.00000
     48      -5.4931      2.00000
     49      -5.3784      2.00000
     50      -5.2602      2.00000
     51      -5.1991      2.00000
     52      -5.1683      2.00000
     53      -5.0956      2.00000
     54      -5.0662      2.00000
     55      -4.9534      2.00000
     56      -4.9191      2.00000
     57      -4.8672      2.00000
     58      -4.7812      2.00000
     59      -4.6782      2.00000
     60      -4.5751      2.00000
     61      -4.5489      2.00000
     62      -4.3530      2.00000
     63      -4.2377      2.00000
     64      -4.1524      2.00000
     65      -3.9863      2.00000
     66      -3.9503      2.00000
     67      -3.8686      2.00000
     68      -3.8044      2.00000
     69      -3.7435      2.00000
     70      -3.6334      2.00000
     71      -3.6138      2.00000
     72      -3.5907      2.00000
     73      -3.5475      2.00000
     74      -3.4960      2.00000
     75      -3.1806      2.00000
     76      -3.0829      2.00000
     77      -2.9971      2.00000
     78      -2.9674      2.00000
     79      -2.8616      2.00000
     80      -2.8397      2.00000
     81      -2.6796      2.00000
     82      -2.5258      2.00000
     83      -2.1366      2.00017
     84      -1.9792      2.00720
     85      -0.4379     -0.00000
     86      -0.3002     -0.00000
     87      -0.2257     -0.00000
     88      -0.0780     -0.00000
     89      -0.0412     -0.00000
     90       0.1703     -0.00000
     91       0.2230     -0.00000
     92       0.2732     -0.00000
     93       0.4547     -0.00000
     94       0.5535     -0.00000
     95       0.6222     -0.00000
     96       0.6824     -0.00000
     97       0.7326     -0.00000
     98       0.7974     -0.00000
     99       0.8491     -0.00000
    100       0.8740     -0.00000
    101       0.9669     -0.00000
    102       1.0668     -0.00000
    103       1.1627     -0.00000
    104       1.2144     -0.00000


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


 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
 42.404 -71.812  -0.000  -0.023  -0.057  -0.000  -0.037  -0.091
-71.812 124.115   0.000   0.038   0.094   0.000   0.061   0.151
 -0.000   0.000   9.656   0.000  -0.000  15.387   0.000  -0.000
 -0.023   0.038   0.000   9.654  -0.002   0.000  15.385  -0.002
 -0.057   0.094  -0.000  -0.002   9.651  -0.000  -0.002  15.380
 -0.000   0.000  15.387   0.000  -0.000  24.530   0.000  -0.000
 -0.037   0.061   0.000  15.385  -0.002   0.000  24.526  -0.004
 -0.091   0.151  -0.000  -0.002  15.380  -0.000  -0.004  24.518
 -0.000   0.000  -0.004   0.000  -0.000  -0.008   0.000  -0.000
  0.000  -0.000  -0.002  -0.000   0.000  -0.004  -0.000   0.000
  0.001  -0.002   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.002   0.005   0.000  -0.004  -0.001   0.000  -0.008  -0.002
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.104   0.253   0.000  -0.024  -0.062   0.000   0.000  -0.001   0.024   0.011
 -0.023   0.013   0.000  -0.043  -0.099   0.000   0.012   0.026   0.000   0.000   0.001  -0.004  -0.003
  0.000   0.000   2.434   0.000   0.000  -0.717   0.000   0.000  -0.071   0.016   0.000   0.000   0.000
  0.104  -0.043   0.000   2.645   0.336   0.000  -0.800  -0.113   0.000   0.000  -0.035  -0.132  -0.067
  0.253  -0.099   0.000   0.336   2.860   0.000  -0.113  -0.831   0.000   0.000   0.019  -0.106  -0.096
  0.000   0.000  -0.717   0.000   0.000   0.232   0.000   0.000   0.020  -0.005   0.000   0.000   0.000
 -0.024   0.012   0.000  -0.800  -0.113   0.000   0.265   0.043   0.000   0.000   0.010   0.041   0.021
 -0.062   0.026   0.000  -0.113  -0.831   0.000   0.043   0.271   0.000   0.000  -0.006   0.036   0.031
  0.000   0.000  -0.071   0.000   0.000   0.020   0.000   0.000   0.022  -0.015   0.000   0.000   0.000
  0.000   0.000   0.016   0.000   0.000  -0.005   0.000   0.000  -0.015   0.035   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.035   0.019   0.000   0.010  -0.006   0.000   0.000   0.011   0.001  -0.000
  0.024  -0.004   0.000  -0.132  -0.106   0.000   0.041   0.036   0.000   0.000   0.001   0.033   0.015
  0.011  -0.003   0.000  -0.067  -0.096   0.000   0.021   0.031   0.000   0.000  -0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0995: real time      0.0995
    FORLOC:  cpu time      0.0038: real time      0.0038
    FORNL :  cpu time      0.4710: real time      0.4710
    STRESS:  cpu time      0.9100: real time      0.9104
    FORCOR:  cpu time      0.0345: real time      0.0345
    FORHAR:  cpu time      0.0109: real time      0.0109
    MIXING:  cpu time      0.0008: real time      0.0008
    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    22.18944    22.18944    22.18944
  Ewald   15202.58086 19479.68629-19620.30027    -0.00000    -0.00000   246.04140
  Hartree 16840.26480 20598.78736-16327.86114     0.00000    -0.00000   371.69293
  E(xc)    -614.31646  -613.33079  -618.48264    -0.00000     0.00000    -1.66097
  Local  -35060.74135-43077.68324 32909.47216     0.00000     0.00000  -627.01640
  n-local  2287.23018  2289.28301  2310.08910     0.00000     0.00000     8.84560
  augment  -522.28067  -519.67265  -527.76686     0.00000     0.00000    -2.66301
  Kinetic  1844.54191  1816.70452  1850.00226     0.00000    -0.00000     4.76961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.53128    -4.03607    -2.65795     0.00000     0.00000     0.00918
  in kB      -0.36290    -2.75694    -1.81558     0.00000     0.00000     0.00627
  external pressure =       -1.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.305E+02 0.195E-12 -.185E+03   0.397E+02 0.507E-14 0.189E+03   -.918E+01 0.486E-23 -.374E+01   -.488E-02 -.420E-14 0.533E-02
   -.604E+02 -.751E-12 0.881E+02   0.624E+02 0.744E-14 -.983E+02   -.205E+01 -.107E-22 0.102E+02   0.526E-02 0.221E-14 -.557E-02
   0.824E+02 0.585E-12 0.343E+03   -.805E+02 -.586E-14 -.354E+03   -.223E+01 -.331E-23 0.108E+02   -.722E-03 -.350E-15 0.183E-02
   0.258E+02 0.967E-12 0.182E+03   -.351E+02 0.419E-14 -.186E+03   0.938E+01 0.554E-23 0.370E+01   -.409E-02 0.543E-15 -.665E-02
   -.786E+02 -.299E-12 -.333E+03   0.759E+02 0.247E-15 0.344E+03   0.265E+01 -.552E-23 -.104E+02   0.388E-02 0.559E-15 -.437E-02
   0.609E+02 -.144E-12 -.951E+02   -.630E+02 -.825E-14 0.106E+03   0.219E+01 -.824E-24 -.108E+02   -.199E-02 -.308E-15 -.918E-03
   0.177E+03 0.766E-13 -.214E+03   -.181E+03 -.475E-14 0.202E+03   0.353E+01 -.221E-23 0.117E+02   -.543E-02 -.494E-15 0.558E-02
   -.183E+02 -.146E-12 -.350E+03   0.261E+02 0.473E-14 0.359E+03   -.779E+01 -.151E-22 -.932E+01   -.270E-02 -.128E-13 -.830E-03
   0.486E+02 0.161E-13 0.138E+02   -.406E+02 0.788E-15 -.571E+01   -.837E+01 -.392E-23 -.784E+01   -.109E-02 -.680E-15 0.212E-02
   -.188E+03 0.911E-13 0.205E+03   0.192E+03 -.896E-14 -.195E+03   -.418E+01 -.507E-23 -.113E+02   0.313E-02 0.157E-15 -.425E-02
   -.345E+02 -.278E-11 -.156E+02   0.259E+02 -.668E-14 0.796E+01   0.867E+01 0.282E-23 0.762E+01   0.572E-02 -.875E-15 -.464E-02
   0.104E+02 -.648E-12 0.361E+03   -.168E+02 -.574E-14 -.371E+03   0.701E+01 0.773E-24 0.969E+01   -.245E-02 0.212E-14 0.754E-04
   0.222E+03 0.835E-13 -.432E+03   -.224E+03 -.517E-14 0.437E+03   0.228E+01 -.512E-23 -.476E+01   -.127E-01 0.502E-14 0.521E-02
   0.139E+03 -.258E-12 -.317E+02   -.143E+03 -.470E-14 0.306E+02   0.385E+01 -.298E-23 0.110E+01   -.179E-01 0.315E-14 0.957E-02
   0.488E+02 -.116E-11 -.397E+03   -.538E+02 -.186E-14 0.397E+03   0.506E+01 0.168E-23 0.206E-01   -.507E-02 0.472E-13 0.892E-02
   0.176E+03 -.594E-12 0.213E+03   -.181E+03 0.237E-14 -.215E+03   0.487E+01 -.171E-23 0.233E+01   0.213E-02 -.629E-15 0.117E-02
   -.425E+02 0.937E-12 -.395E+03   0.416E+02 0.313E-14 0.399E+03   0.928E+00 0.259E-22 -.409E+01   0.123E-01 0.110E-14 -.974E-02
   0.761E+02 -.112E-11 -.857E+02   -.770E+02 -.703E-15 0.894E+02   0.999E+00 -.476E-24 -.396E+01   -.228E-02 -.340E-14 -.159E-03
   -.223E+03 -.545E-12 0.437E+03   0.224E+03 0.125E-13 -.442E+03   -.150E+01 -.921E-25 0.553E+01   0.139E-02 -.253E-14 -.184E-02
   -.142E+03 -.177E-11 0.246E+02   0.146E+03 0.349E-14 -.235E+02   -.374E+01 0.319E-23 -.101E+01   0.619E-02 0.208E-13 -.913E-02
   -.165E+03 -.132E-12 -.217E+03   0.169E+03 0.211E-14 0.220E+03   -.474E+01 -.127E-22 -.249E+01   0.197E-01 -.112E-15 -.933E-02
   -.508E+02 0.930E-13 0.388E+03   0.556E+02 0.125E-13 -.387E+03   -.531E+01 0.646E-23 -.958E+00   -.501E-02 -.684E-14 -.292E-02
   -.721E+02 -.444E-13 0.941E+02   0.729E+02 -.766E-14 -.980E+02   -.880E+00 -.557E-23 0.394E+01   0.451E-02 0.277E-14 -.246E-01
   0.416E+02 -.284E-13 0.394E+03   -.405E+02 0.485E-14 -.398E+03   -.111E+01 -.398E-24 0.388E+01   -.162E-02 -.487E-14 0.777E-03
   -.180E+03 -.236E-13 -.393E+03   0.184E+03 -.684E-14 0.396E+03   -.341E+01 -.457E-23 -.329E+01   0.128E-01 0.944E-14 -.514E-02
   0.381E+02 -.663E-13 -.286E+02   -.345E+02 0.813E-14 0.318E+02   -.369E+01 0.465E-24 -.328E+01   -.396E-02 0.208E-14 -.121E-02
   -.596E+02 0.177E-13 0.437E+03   0.589E+02 -.804E-14 -.442E+03   0.785E+00 0.188E-22 0.489E+01   0.135E-02 0.164E-14 -.633E-02
   -.442E+02 -.103E-13 0.311E+02   0.410E+02 -.871E-15 -.346E+02   0.329E+01 -.276E-23 0.353E+01   0.660E-02 -.155E-13 -.216E-03
   0.189E+03 -.506E-13 0.399E+03   -.193E+03 0.192E-14 -.402E+03   0.364E+01 0.163E-23 0.309E+01   0.109E-03 0.161E-14 0.286E-02
   0.532E+02 0.127E-11 -.439E+03   -.520E+02 -.319E-14 0.444E+03   -.122E+01 0.110E-23 -.474E+01   -.244E-01 -.596E-14 0.119E-01
 -----------------------------------------------------------------------------------------------
   0.272E+00 -.625E-11 -.411E-01   0.568E-13 -.586E-14 0.114E-12   -.264E+00 -.986E-23 0.859E-01   -.113E-01 0.408E-13 -.425E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.66714     -0.00000      5.98956        -0.032391     -0.000000      0.008771
     14.00297      1.92970      5.74709        -0.005178     -0.000000     -0.014445
     23.95766      1.92970      0.31466        -0.288425      0.000000      0.328822
      6.74924      1.92970      2.66556         0.092953     -0.000000      0.049564
     16.36545      0.00000      8.26292        -0.005381     -0.000000     -0.019022
      0.46960      0.00000      2.95473         0.154168     -0.000000     -0.256626
      4.15757      1.92970      6.62468        -0.090356     -0.000000     -0.006171
     11.58524     -0.00000      8.32824        -0.002434     -0.000000      0.035123
     21.58880      0.00000      2.99462        -0.365699     -0.000000      0.256026
     10.28747      0.00000      2.14245         0.001226     -0.000000     -0.767104
     18.78298      1.92970      5.60225         0.031241      0.000000     -0.014717
      2.83872      1.92970      0.27477         0.629869     -0.000000      0.323443
      3.40255     -0.00000      8.07411         0.016063     -0.000000     -0.024546
      5.71141      0.00000      4.50067         0.018018     -0.000000     -0.041900
      9.95934      1.92970      8.16391         0.034842     -0.000000     -0.015270
     19.93103      1.92970      2.66013         0.187706      0.000000      0.015861
     14.20843      1.92970      8.17847         0.013497      0.000000     -0.031809
     24.11857      1.92970      2.79232         0.066270      0.000000     -0.248844
     10.91180      1.92970      0.57055        -0.026563     -0.000000      0.587756
      8.71884      1.92970      4.16579        -0.102068      0.000000      0.042034
     20.40121      0.00000      5.98792        -0.017436     -0.000000     -0.018458
      4.49623      0.00000      0.60926        -0.509753     -0.000000     -0.253656
     16.12594      0.00000      5.82239         0.015385     -0.000000     -0.006413
      0.30895      0.00000      0.47684        -0.052109     -0.000000      0.268266
     18.20419      1.92970      8.11784         0.031940     -0.000000     -0.009797
      2.34131      1.92970      2.75597        -0.101382     -0.000000     -0.044122
      7.93714      0.00000      1.20531         0.110157     -0.000000      0.148206
     12.10734      0.00000      5.86409         0.041426     -0.000000      0.024718
     22.08595      0.00000      0.51342         0.145316     -0.000000     -0.321364
      6.50529      1.92970      7.49532         0.009098      0.000000      0.005673
 -----------------------------------------------------------------------------------
    total drift:                               -0.003400     -0.000000      0.002292


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.23253104 eV

  energy  without entropy=     -130.25349553  energy(sigma->0) =     -130.23951920
 
 d Force = 0.4597053E-02[ 0.154E-02, 0.765E-02]  d Energy = 0.4610675E-02-0.136E-04
 d Force = 0.2431148E+02[ 0.242E+02, 0.244E+02]  d Ewald  = 0.2431153E+02-0.453E-04


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


    POTLOK:  cpu time      0.0362: real time      0.0365


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


 stress matrix after NEB project (eV)
     -0.53128      0.00000      0.00918
      0.00000     -4.03607      0.00000
      0.00918      0.00000     -2.65795
  FORCES: max atom, RMS     0.110385    0.033978
  FORCE total and by dimension    0.186103    0.102068
  Stress total and by dimension    4.861786    4.036068


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


    WAVPRE:  cpu time      0.0092: real time      0.0183
    FEWALD:  cpu time      0.0005: real time      0.0007
    ORTHCH:  cpu time      0.1459: real time      0.1460
     LOOP+:  cpu time     17.1581: real time     17.2627


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


    POTLOK:  cpu time      0.0342: real time      0.0342
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.6630: real time      1.6638
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0969: real time      0.0969
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7973: real time      1.7981

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1229771E-02  (-0.2197436E-01)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6666593 magnetization 

 Broyden mixing:
  rms(total) = 0.27208E-01    rms(broyden)= 0.27207E-01
  rms(prec ) = 0.27416E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15055.87522029
  -Hartree energ DENC   =    -21105.23228243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51266828
  PAW double counting   =     12695.22549753   -11992.78593086
  entropy T*S    EENTRO =         0.02094670
  eigenvalues    EBANDS =     -1258.17677029
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23129500 eV

  energy without entropy =     -130.25224170  energy(sigma->0) =     -130.23827724


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




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


    POTLOK:  cpu time      0.0357: real time      0.0440
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9584: real time      1.9596
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0962: real time      0.0962
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0936: real time      2.1032

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1510148E-02  (-0.1754165E-02)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6674846 magnetization 

 Broyden mixing:
  rms(total) = 0.11659E-01    rms(broyden)= 0.11658E-01
  rms(prec ) = 0.11914E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7214
  0.7214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15055.87522029
  -Hartree energ DENC   =    -21105.24428124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51536164
  PAW double counting   =     12693.59651347   -11991.15604980
  entropy T*S    EENTRO =         0.02107481
  eigenvalues    EBANDS =     -1258.16461338
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23280515 eV

  energy without entropy =     -130.25387996  energy(sigma->0) =     -130.23983009


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0376: real time      0.0464
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9514: real time      1.9526
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0964: real time      0.0964
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0888: real time      2.0987

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.5782340E-04  (-0.4661421E-04)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6675231 magnetization 

 Broyden mixing:
  rms(total) = 0.82235E-02    rms(broyden)= 0.82234E-02
  rms(prec ) = 0.83543E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7386
  0.7386  0.7386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15055.87522029
  -Hartree energ DENC   =    -21105.20051211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51431031
  PAW double counting   =     12692.84973865   -11990.40909224
  entropy T*S    EENTRO =         0.02100015
  eigenvalues    EBANDS =     -1258.20948409
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23274733 eV

  energy without entropy =     -130.25374748  energy(sigma->0) =     -130.23974738


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0356: real time      0.0451
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9408: real time      1.9418
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0962: real time      0.0962
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0759: real time      2.0865

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.1943033E-04  (-0.9474312E-05)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6675217 magnetization 

 Broyden mixing:
  rms(total) = 0.56347E-02    rms(broyden)= 0.56347E-02
  rms(prec ) = 0.57038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9948
  0.7526  1.1158  1.1158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15055.87522029
  -Hartree energ DENC   =    -21105.17419421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51437416
  PAW double counting   =     12692.35437365   -11989.91344510
  entropy T*S    EENTRO =         0.02099370
  eigenvalues    EBANDS =     -1258.23599441
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23272790 eV

  energy without entropy =     -130.25372160  energy(sigma->0) =     -130.23972580


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0377: real time      0.0471
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      1.4208: real time      1.4226
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.4616: real time      1.4728

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.7337871E-05  (-0.2123038E-05)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6675217 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15055.87522029
  -Hartree energ DENC   =    -21105.14045290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51536010
  PAW double counting   =     12691.59325796   -11989.15180622
  entropy T*S    EENTRO =         0.02101069
  eigenvalues    EBANDS =     -1258.26928263
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23272056 eV

  energy without entropy =     -130.25373125  energy(sigma->0) =     -130.23972412


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5888       2 -95.4498       3 -95.6879       4 -94.5729       5 -95.4303
       6 -95.6855       7 -94.3801       8 -95.2775       9 -95.4501      10 -94.4039
      11 -95.4209      12 -95.4650      13 -92.1747      14 -92.5274      15 -93.1043
      16 -93.3373      17 -93.3746      18 -93.6852      19 -92.0650      20 -92.5818
      21 -93.3286      22 -93.1831      23 -93.4335      24 -93.7057      25 -93.4732
      26 -93.7115      27 -92.6445      28 -93.5394      29 -93.6070      30 -92.6519
 
 
 
 E-fermi :  -1.5331     XC(G=0):  -3.5732     alpha+bet : -3.4022

 Fermi energy:        -1.5331492136

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5821      2.00000
      2     -16.3377      2.00000
      3     -15.9554      2.00000
      4     -15.7955      2.00000
      5     -15.4988      2.00000
      6     -15.3820      2.00000
      7     -15.2151      2.00000
      8     -14.8848      2.00000
      9     -14.8493      2.00000
     10     -14.6825      2.00000
     11     -14.5838      2.00000
     12     -14.5044      2.00000
     13     -14.3995      2.00000
     14     -14.2917      2.00000
     15     -14.2486      2.00000
     16     -13.7127      2.00000
     17     -13.4508      2.00000
     18     -13.4372      2.00000
     19     -11.3541      2.00000
     20     -11.1392      2.00000
     21     -10.9461      2.00000
     22     -10.6250      2.00000
     23     -10.3348      2.00000
     24     -10.0698      2.00000
     25      -9.8621      2.00000
     26      -9.7141      2.00000
     27      -9.1420      2.00000
     28      -8.9862      2.00000
     29      -8.9104      2.00000
     30      -8.0466      2.00000
     31      -6.9837      2.00000
     32      -6.7498      2.00000
     33      -6.4987      2.00000
     34      -6.2716      2.00000
     35      -6.1652      2.00000
     36      -6.0650      2.00000
     37      -5.9224      2.00000
     38      -5.7560      2.00000
     39      -5.5371      2.00000
     40      -5.4709      2.00000
     41      -5.4311      2.00000
     42      -5.3013      2.00000
     43      -5.1872      2.00000
     44      -5.1510      2.00000
     45      -5.0679      2.00000
     46      -4.9149      2.00000
     47      -4.8639      2.00000
     48      -4.7151      2.00000
     49      -4.6986      2.00000
     50      -4.6224      2.00000
     51      -4.5645      2.00000
     52      -4.4455      2.00000
     53      -4.4195      2.00000
     54      -4.3469      2.00000
     55      -4.3326      2.00000
     56      -4.2234      2.00000
     57      -4.1857      2.00000
     58      -4.0017      2.00000
     59      -3.9061      2.00000
     60      -3.8652      2.00000
     61      -3.7412      2.00000
     62      -3.7133      2.00000
     63      -3.7044      2.00000
     64      -3.6576      2.00000
     65      -3.5760      2.00000
     66      -3.5531      2.00000
     67      -3.4225      2.00000
     68      -3.3513      2.00000
     69      -3.3305      2.00000
     70      -3.2427      2.00000
     71      -3.1802      2.00000
     72      -3.0968      2.00000
     73      -2.9868      2.00000
     74      -2.8813      2.00000
     75      -2.8645      2.00000
     76      -2.6932      2.00000
     77      -2.6706      2.00000
     78      -2.6428      2.00000
     79      -2.5498      2.00000
     80      -2.5352      2.00000
     81      -2.2832      2.00000
     82      -2.0597      2.00125
     83      -1.7204      2.03436
     84      -1.6399      1.77607
     85      -1.2264     -0.05227
     86      -1.1670     -0.02654
     87      -0.9130     -0.00011
     88      -0.8343     -0.00001
     89      -0.6197     -0.00000
     90      -0.5437     -0.00000
     91      -0.4453     -0.00000
     92      -0.2266     -0.00000
     93      -0.1229     -0.00000
     94       0.0080     -0.00000
     95       0.1641     -0.00000
     96       0.1686     -0.00000
     97       0.2029     -0.00000
     98       0.3572     -0.00000
     99       0.4300     -0.00000
    100       0.5279     -0.00000
    101       0.5317     -0.00000
    102       0.7127     -0.00000
    103       0.8091     -0.00000
    104       0.8962     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4954      2.00000
      2     -16.2515      2.00000
      3     -15.8737      2.00000
      4     -15.7143      2.00000
      5     -15.4140      2.00000
      6     -15.3051      2.00000
      7     -15.1447      2.00000
      8     -14.8077      2.00000
      9     -14.7837      2.00000
     10     -14.6172      2.00000
     11     -14.5623      2.00000
     12     -14.4635      2.00000
     13     -14.3620      2.00000
     14     -14.2807      2.00000
     15     -14.1778      2.00000
     16     -13.6464      2.00000
     17     -13.4311      2.00000
     18     -13.3964      2.00000
     19     -11.4079      2.00000
     20     -11.1820      2.00000
     21     -10.9520      2.00000
     22     -10.6411      2.00000
     23     -10.3720      2.00000
     24     -10.1161      2.00000
     25      -9.9010      2.00000
     26      -9.7440      2.00000
     27      -9.2771      2.00000
     28      -9.1156      2.00000
     29      -8.9683      2.00000
     30      -8.1887      2.00000
     31      -6.9206      2.00000
     32      -6.6943      2.00000
     33      -6.4987      2.00000
     34      -6.4596      2.00000
     35      -6.3225      2.00000
     36      -6.1602      2.00000
     37      -6.0947      2.00000
     38      -5.9240      2.00000
     39      -5.8598      2.00000
     40      -5.6659      2.00000
     41      -5.6186      2.00000
     42      -5.4739      2.00000
     43      -5.4595      2.00000
     44      -5.4000      2.00000
     45      -5.3078      2.00000
     46      -5.1327      2.00000
     47      -5.0837      2.00000
     48      -4.9322      2.00000
     49      -4.9101      2.00000
     50      -4.8448      2.00000
     51      -4.6223      2.00000
     52      -4.5884      2.00000
     53      -4.5137      2.00000
     54      -4.5082      2.00000
     55      -4.4521      2.00000
     56      -4.4216      2.00000
     57      -4.3017      2.00000
     58      -4.1869      2.00000
     59      -4.1169      2.00000
     60      -4.0037      2.00000
     61      -3.9370      2.00000
     62      -3.8816      2.00000
     63      -3.7789      2.00000
     64      -3.7350      2.00000
     65      -3.5750      2.00000
     66      -3.5530      2.00000
     67      -3.4438      2.00000
     68      -3.3954      2.00000
     69      -3.2109      2.00000
     70      -3.1507      2.00000
     71      -3.0993      2.00000
     72      -3.0795      2.00000
     73      -2.9791      2.00000
     74      -2.8970      2.00000
     75      -2.8522      2.00000
     76      -2.8089      2.00000
     77      -2.7807      2.00000
     78      -2.6804      2.00000
     79      -2.5814      2.00000
     80      -2.4969      2.00000
     81      -2.0270      2.00266
     82      -1.9633      2.00953
     83      -1.7318      2.04882
     84      -1.7026      2.00241
     85      -1.1151     -0.01182
     86      -0.7366     -0.00000
     87      -0.6115     -0.00000
     88      -0.4626     -0.00000
     89      -0.3399     -0.00000
     90      -0.3043     -0.00000
     91      -0.2139     -0.00000
     92      -0.1258     -0.00000
     93       0.0076     -0.00000
     94       0.0904     -0.00000
     95       0.1445     -0.00000
     96       0.2845     -0.00000
     97       0.3088     -0.00000
     98       0.4050     -0.00000
     99       0.5995     -0.00000
    100       0.6220     -0.00000
    101       0.7198     -0.00000
    102       0.7693     -0.00000
    103       0.8337     -0.00000
    104       0.9240     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2431      2.00000
      2     -16.0010      2.00000
      3     -15.6410      2.00000
      4     -15.4825      2.00000
      5     -15.1720      2.00000
      6     -15.0885      2.00000
      7     -14.9550      2.00000
      8     -14.6203      2.00000
      9     -14.5919      2.00000
     10     -14.5449      2.00000
     11     -14.4264      2.00000
     12     -14.3526      2.00000
     13     -14.2775      2.00000
     14     -14.2678      2.00000
     15     -13.9891      2.00000
     16     -13.4840      2.00000
     17     -13.4113      2.00000
     18     -13.2665      2.00000
     19     -11.5506      2.00000
     20     -11.2991      2.00000
     21     -11.0039      2.00000
     22     -10.7296      2.00000
     23     -10.4768      2.00000
     24     -10.2884      2.00000
     25     -10.0895      2.00000
     26      -9.8371      2.00000
     27      -9.6979      2.00000
     28      -9.5286      2.00000
     29      -9.1691      2.00000
     30      -8.6219      2.00000
     31      -7.1061      2.00000
     32      -6.9408      2.00000
     33      -6.8718      2.00000
     34      -6.6752      2.00000
     35      -6.6252      2.00000
     36      -6.4701      2.00000
     37      -6.2646      2.00000
     38      -6.1835      2.00000
     39      -6.0774      2.00000
     40      -5.9804      2.00000
     41      -5.9187      2.00000
     42      -5.7996      2.00000
     43      -5.7695      2.00000
     44      -5.7376      2.00000
     45      -5.6520      2.00000
     46      -5.5145      2.00000
     47      -5.3925      2.00000
     48      -5.3333      2.00000
     49      -5.2848      2.00000
     50      -5.1416      2.00000
     51      -5.0514      2.00000
     52      -4.9862      2.00000
     53      -4.7665      2.00000
     54      -4.7300      2.00000
     55      -4.6555      2.00000
     56      -4.5514      2.00000
     57      -4.4981      2.00000
     58      -4.4366      2.00000
     59      -4.3092      2.00000
     60      -4.2262      2.00000
     61      -4.1383      2.00000
     62      -4.0499      2.00000
     63      -4.0072      2.00000
     64      -3.8593      2.00000
     65      -3.6519      2.00000
     66      -3.5810      2.00000
     67      -3.4371      2.00000
     68      -3.4045      2.00000
     69      -3.3810      2.00000
     70      -3.3547      2.00000
     71      -3.2084      2.00000
     72      -3.1448      2.00000
     73      -3.0661      2.00000
     74      -3.0128      2.00000
     75      -2.9906      2.00000
     76      -2.9414      2.00000
     77      -2.9008      2.00000
     78      -2.8381      2.00000
     79      -2.7079      2.00000
     80      -2.3741      2.00000
     81      -2.2499      2.00000
     82      -2.1266      2.00022
     83      -1.9042      2.02480
     84      -1.8632      2.04153
     85      -0.8770     -0.00004
     86      -0.5306     -0.00000
     87      -0.4039     -0.00000
     88      -0.3041     -0.00000
     89      -0.1291     -0.00000
     90      -0.0483     -0.00000
     91       0.0499     -0.00000
     92       0.1543     -0.00000
     93       0.3845     -0.00000
     94       0.4311     -0.00000
     95       0.5353     -0.00000
     96       0.5874     -0.00000
     97       0.6220     -0.00000
     98       0.6941     -0.00000
     99       0.8375     -0.00000
    100       0.8824     -0.00000
    101       0.9171     -0.00000
    102       0.9895     -0.00000
    103       1.0583     -0.00000
    104       1.1868     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8520      2.00000
      2     -15.6133      2.00000
      3     -15.3019      2.00000
      4     -15.1417      2.00000
      5     -14.8642      2.00000
      6     -14.7512      2.00000
      7     -14.7185      2.00000
      8     -14.6427      2.00000
      9     -14.4399      2.00000
     10     -14.3847      2.00000
     11     -14.2920      2.00000
     12     -14.2159      2.00000
     13     -14.1795      2.00000
     14     -14.1416      2.00000
     15     -13.7746      2.00000
     16     -13.5322      2.00000
     17     -13.2582      2.00000
     18     -13.0720      2.00000
     19     -11.6566      2.00000
     20     -11.3970      2.00000
     21     -11.1292      2.00000
     22     -10.9306      2.00000
     23     -10.6346      2.00000
     24     -10.5379      2.00000
     25     -10.4842      2.00000
     26     -10.3388      2.00000
     27     -10.1492      2.00000
     28     -10.0068      2.00000
     29      -9.5451      2.00000
     30      -9.2614      2.00000
     31      -7.4987      2.00000
     32      -7.4052      2.00000
     33      -7.2590      2.00000
     34      -7.1181      2.00000
     35      -6.4906      2.00000
     36      -6.4196      2.00000
     37      -6.3923      2.00000
     38      -6.3567      2.00000
     39      -6.3043      2.00000
     40      -6.2706      2.00000
     41      -6.2233      2.00000
     42      -6.1107      2.00000
     43      -5.9544      2.00000
     44      -5.8476      2.00000
     45      -5.7778      2.00000
     46      -5.6599      2.00000
     47      -5.6019      2.00000
     48      -5.4356      2.00000
     49      -5.3103      2.00000
     50      -5.3021      2.00000
     51      -5.1687      2.00000
     52      -5.0717      2.00000
     53      -4.9666      2.00000
     54      -4.9312      2.00000
     55      -4.8254      2.00000
     56      -4.7872      2.00000
     57      -4.6564      2.00000
     58      -4.6447      2.00000
     59      -4.5427      2.00000
     60      -4.4973      2.00000
     61      -4.3679      2.00000
     62      -4.2617      2.00000
     63      -3.9765      2.00000
     64      -3.9327      2.00000
     65      -3.8873      2.00000
     66      -3.8425      2.00000
     67      -3.7870      2.00000
     68      -3.6556      2.00000
     69      -3.5881      2.00000
     70      -3.5462      2.00000
     71      -3.4673      2.00000
     72      -3.3359      2.00000
     73      -3.2927      2.00000
     74      -3.2559      2.00000
     75      -3.1381      2.00000
     76      -3.0601      2.00000
     77      -3.0075      2.00000
     78      -2.9409      2.00000
     79      -2.8274      2.00000
     80      -2.6426      2.00000
     81      -2.5187      2.00000
     82      -2.2373      2.00001
     83      -2.1521      2.00011
     84      -1.9714      2.00822
     85      -0.5879     -0.00000
     86      -0.4029     -0.00000
     87      -0.3261     -0.00000
     88      -0.2756     -0.00000
     89      -0.0621     -0.00000
     90      -0.0243     -0.00000
     91       0.0848     -0.00000
     92       0.2061     -0.00000
     93       0.5038     -0.00000
     94       0.5580     -0.00000
     95       0.6633     -0.00000
     96       0.7693     -0.00000
     97       0.8243     -0.00000
     98       0.8554     -0.00000
     99       0.8785     -0.00000
    100       0.9418     -0.00000
    101       1.0661     -0.00000
    102       1.1055     -0.00000
    103       1.2008     -0.00000
    104       1.3217     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3800      2.00000
      2     -15.1464      2.00000
      3     -14.9592      2.00000
      4     -14.9296      2.00000
      5     -14.7906      2.00000
      6     -14.7520      2.00000
      7     -14.6986      2.00000
      8     -14.5790      2.00000
      9     -14.3097      2.00000
     10     -14.2985      2.00000
     11     -14.2061      2.00000
     12     -14.0837      2.00000
     13     -14.0272      2.00000
     14     -13.8894      2.00000
     15     -13.8129      2.00000
     16     -13.7102      2.00000
     17     -13.1096      2.00000
     18     -12.9058      2.00000
     19     -11.5041      2.00000
     20     -11.3072      2.00000
     21     -11.1859      2.00000
     22     -11.1126      2.00000
     23     -11.0144      2.00000
     24     -10.9854      2.00000
     25     -10.8763      2.00000
     26     -10.7466      2.00000
     27     -10.3999      2.00000
     28     -10.1480      2.00000
     29      -9.9280      2.00000
     30      -9.8965      2.00000
     31      -7.6732      2.00000
     32      -7.6517      2.00000
     33      -7.3916      2.00000
     34      -7.3573      2.00000
     35      -6.5649      2.00000
     36      -6.5382      2.00000
     37      -6.4894      2.00000
     38      -6.3693      2.00000
     39      -6.3081      2.00000
     40      -6.2411      2.00000
     41      -6.1992      2.00000
     42      -6.0599      2.00000
     43      -6.0228      2.00000
     44      -5.8793      2.00000
     45      -5.8348      2.00000
     46      -5.7484      2.00000
     47      -5.5433      2.00000
     48      -5.4947      2.00000
     49      -5.3788      2.00000
     50      -5.2608      2.00000
     51      -5.1990      2.00000
     52      -5.1680      2.00000
     53      -5.0963      2.00000
     54      -5.0657      2.00000
     55      -4.9539      2.00000
     56      -4.9194      2.00000
     57      -4.8670      2.00000
     58      -4.7822      2.00000
     59      -4.6769      2.00000
     60      -4.5750      2.00000
     61      -4.5503      2.00000
     62      -4.3514      2.00000
     63      -4.2348      2.00000
     64      -4.1523      2.00000
     65      -3.9874      2.00000
     66      -3.9502      2.00000
     67      -3.8696      2.00000
     68      -3.8041      2.00000
     69      -3.7446      2.00000
     70      -3.6334      2.00000
     71      -3.6139      2.00000
     72      -3.5901      2.00000
     73      -3.5465      2.00000
     74      -3.4956      2.00000
     75      -3.1818      2.00000
     76      -3.0837      2.00000
     77      -2.9982      2.00000
     78      -2.9673      2.00000
     79      -2.8620      2.00000
     80      -2.8400      2.00000
     81      -2.6808      2.00000
     82      -2.5263      2.00000
     83      -2.1409      2.00015
     84      -1.9798      2.00702
     85      -0.4402     -0.00000
     86      -0.3015     -0.00000
     87      -0.2294     -0.00000
     88      -0.0786     -0.00000
     89      -0.0412     -0.00000
     90       0.1705     -0.00000
     91       0.2229     -0.00000
     92       0.2720     -0.00000
     93       0.4518     -0.00000
     94       0.5526     -0.00000
     95       0.6213     -0.00000
     96       0.6823     -0.00000
     97       0.7293     -0.00000
     98       0.7950     -0.00000
     99       0.8459     -0.00000
    100       0.8715     -0.00000
    101       0.9645     -0.00000
    102       1.0638     -0.00000
    103       1.1612     -0.00000
    104       1.2142     -0.00000


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


 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
 42.404 -71.813  -0.000  -0.022  -0.056  -0.000  -0.036  -0.091
-71.813 124.116   0.000   0.037   0.094   0.000   0.060   0.151
 -0.000   0.000   9.656   0.000   0.000  15.387   0.000   0.000
 -0.022   0.037   0.000   9.654  -0.002   0.000  15.385  -0.002
 -0.056   0.094   0.000  -0.002   9.651   0.000  -0.002  15.380
 -0.000   0.000  15.387   0.000   0.000  24.530   0.000   0.000
 -0.036   0.060   0.000  15.385  -0.002   0.000  24.526  -0.004
 -0.091   0.151   0.000  -0.002  15.380   0.000  -0.004  24.518
  0.000  -0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.002   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.002   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.004   0.007  -0.000   0.000  -0.005  -0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.104   0.253   0.000  -0.024  -0.062   0.000   0.000  -0.001   0.024   0.011
 -0.023   0.013   0.000  -0.042  -0.099   0.000   0.012   0.026   0.000   0.000   0.001  -0.004  -0.003
  0.000   0.000   2.425   0.000   0.000  -0.713   0.000   0.000  -0.071   0.017   0.000   0.000   0.000
  0.104  -0.042   0.000   2.637   0.336   0.000  -0.796  -0.113   0.000   0.000  -0.035  -0.132  -0.067
  0.253  -0.099   0.000   0.336   2.856   0.000  -0.113  -0.829   0.000   0.000   0.019  -0.106  -0.096
  0.000   0.000  -0.713   0.000   0.000   0.231   0.000   0.000   0.020  -0.005   0.000   0.000   0.000
 -0.024   0.012   0.000  -0.796  -0.113   0.000   0.263   0.043   0.000   0.000   0.010   0.041   0.021
 -0.062   0.026   0.000  -0.113  -0.829   0.000   0.043   0.270   0.000   0.000  -0.006   0.035   0.031
  0.000   0.000  -0.071   0.000   0.000   0.020   0.000   0.000   0.022  -0.015   0.000   0.000   0.000
  0.000   0.000   0.017   0.000   0.000  -0.005   0.000   0.000  -0.015   0.034   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.035   0.019   0.000   0.010  -0.006   0.000   0.000   0.011   0.001  -0.000
  0.024  -0.004   0.000  -0.132  -0.106   0.000   0.041   0.035   0.000   0.000   0.001   0.033   0.015
  0.011  -0.003   0.000  -0.067  -0.096   0.000   0.021   0.031   0.000   0.000  -0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0990: real time      0.0991
    FORLOC:  cpu time      0.0037: real time      0.0037
    FORNL :  cpu time      0.4722: real time      0.4723
    STRESS:  cpu time      0.9129: real time      0.9136
    FORCOR:  cpu time      0.0347: real time      0.0347
    FORHAR:  cpu time      0.0109: real time      0.0109
    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    22.18944    22.18944    22.18944
  Ewald   15203.40807 19472.87829-19620.42829    -0.00000    -0.00000   240.85874
  Hartree 16840.61726 20592.29850-16328.02137     0.00000    -0.00000   366.93513
  E(xc)    -614.29746  -613.30946  -618.45409     0.00000     0.00000    -1.66378
  Local  -35061.80400-43064.35686 32909.74713     0.00000    -0.00000  -617.10501
  n-local  2287.22243  2289.23767  2309.99292    -0.00000     0.00000     8.85784
  augment  -522.28597  -519.68808  -527.77652     0.00000    -0.00000    -2.66913
  Kinetic  1844.34094  1816.68418  1850.01181    -0.00000     0.00000     4.84056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.60928    -4.06633    -2.73898     0.00000     0.00000     0.05437
  in kB      -0.41619    -2.77761    -1.87094     0.00000     0.00000     0.03714
  external pressure =       -1.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.308E+02 0.568E-13 -.185E+03   0.399E+02 -.108E-13 0.189E+03   -.917E+01 0.330E-23 -.373E+01   0.982E-02 0.374E-13 0.178E-02
   -.601E+02 -.897E-12 0.878E+02   0.621E+02 -.181E-13 -.980E+02   -.203E+01 -.614E-23 0.102E+02   -.570E-02 0.696E-13 0.375E-02
   0.824E+02 0.561E-12 0.343E+03   -.804E+02 -.628E-14 -.354E+03   -.223E+01 0.392E-23 0.108E+02   0.941E-04 0.871E-15 -.125E-02
   0.257E+02 0.116E-11 0.182E+03   -.350E+02 0.763E-14 -.186E+03   0.938E+01 -.649E-24 0.368E+01   0.633E-02 -.280E-13 -.219E-02
   -.784E+02 -.203E-12 -.333E+03   0.757E+02 0.819E-14 0.343E+03   0.265E+01 0.310E-24 -.104E+02   0.381E-03 -.571E-13 -.448E-02
   0.608E+02 -.833E-13 -.950E+02   -.629E+02 -.822E-14 0.106E+03   0.220E+01 0.105E-23 -.108E+02   -.765E-04 0.130E-14 -.455E-02
   0.177E+03 0.130E-12 -.214E+03   -.181E+03 -.308E-14 0.202E+03   0.354E+01 -.531E-24 0.117E+02   0.871E-02 0.709E-14 -.107E-02
   -.184E+02 0.129E-13 -.349E+03   0.262E+02 0.106E-14 0.359E+03   -.781E+01 -.168E-23 -.931E+01   -.145E-02 0.425E-13 -.646E-02
   0.486E+02 -.497E-13 0.140E+02   -.406E+02 -.138E-14 -.597E+01   -.838E+01 0.597E-23 -.782E+01   -.438E-02 0.119E-13 -.145E-02
   -.188E+03 0.373E-13 0.205E+03   0.192E+03 -.362E-14 -.195E+03   -.418E+01 0.466E-23 -.113E+02   -.221E-02 0.741E-14 0.117E-02
   -.342E+02 0.341E-11 -.161E+02   0.255E+02 -.890E-14 0.848E+01   0.868E+01 -.585E-23 0.760E+01   0.507E-03 0.111E-13 0.994E-03
   0.103E+02 -.447E-12 0.361E+03   -.166E+02 -.678E-14 -.371E+03   0.702E+01 0.874E-24 0.969E+01   0.242E-02 -.444E-15 -.155E-02
   0.221E+03 -.145E-12 -.432E+03   -.224E+03 0.487E-15 0.437E+03   0.232E+01 0.646E-24 -.476E+01   0.251E-01 0.329E-14 -.277E-02
   0.138E+03 0.210E-12 -.319E+02   -.142E+03 0.671E-14 0.307E+02   0.389E+01 0.561E-23 0.108E+01   0.209E-01 0.670E-13 -.108E-01
   0.486E+02 0.869E-12 -.397E+03   -.537E+02 -.422E-14 0.397E+03   0.508E+01 0.336E-23 -.757E-02   0.495E-02 -.267E-12 -.128E-01
   0.176E+03 -.575E-12 0.213E+03   -.181E+03 0.305E-14 -.216E+03   0.487E+01 0.532E-24 0.234E+01   -.299E-02 -.725E-13 0.895E-03
   -.423E+02 -.121E-11 -.395E+03   0.414E+02 -.164E-14 0.399E+03   0.893E+00 0.398E-23 -.409E+01   -.141E-01 0.285E-12 -.302E-02
   0.760E+02 -.116E-11 -.856E+02   -.769E+02 0.235E-14 0.893E+02   0.997E+00 0.717E-24 -.396E+01   -.148E-02 -.786E-14 -.329E-02
   -.223E+03 -.456E-12 0.437E+03   0.224E+03 0.123E-13 -.442E+03   -.150E+01 0.297E-24 0.553E+01   -.302E-02 0.732E-14 0.191E-02
   -.142E+03 0.157E-12 0.243E+02   0.146E+03 -.510E-14 -.233E+02   -.376E+01 0.461E-24 -.989E+00   0.109E-02 -.218E-12 0.634E-02
   -.164E+03 0.323E-13 -.218E+03   0.169E+03 0.808E-15 0.220E+03   -.478E+01 0.758E-24 -.246E+01   -.198E-01 0.240E-13 0.687E-02
   -.510E+02 0.112E-12 0.388E+03   0.558E+02 0.120E-13 -.387E+03   -.531E+01 0.607E-24 -.959E+00   0.409E-02 0.106E-13 -.209E-02
   -.717E+02 0.707E-13 0.945E+02   0.726E+02 0.130E-13 -.986E+02   -.876E+00 0.411E-25 0.402E+01   -.404E-02 -.923E-13 0.221E-01
   0.415E+02 -.570E-14 0.394E+03   -.404E+02 0.531E-14 -.398E+03   -.111E+01 0.145E-24 0.388E+01   0.106E-02 -.560E-14 -.242E-02
   -.180E+03 -.169E-11 -.393E+03   0.184E+03 -.932E-15 0.396E+03   -.341E+01 0.382E-24 -.330E+01   -.714E-02 0.529E-13 -.172E-02
   0.379E+02 0.310E-12 -.284E+02   -.343E+02 -.230E-14 0.317E+02   -.370E+01 -.460E-25 -.328E+01   0.162E-02 -.114E-13 -.698E-02
   -.596E+02 0.178E-13 0.437E+03   0.589E+02 -.747E-14 -.442E+03   0.781E+00 -.453E-24 0.489E+01   0.221E-02 -.312E-13 0.127E-02
   -.440E+02 0.149E-12 0.308E+02   0.408E+02 0.103E-13 -.344E+02   0.327E+01 0.107E-22 0.353E+01   -.607E-02 -.162E-14 0.140E-02
   0.189E+03 -.368E-13 0.399E+03   -.193E+03 0.232E-14 -.402E+03   0.364E+01 0.779E-24 0.309E+01   -.184E-02 -.178E-14 -.416E-03
   0.528E+02 -.481E-13 -.439E+03   -.516E+02 -.252E-14 0.444E+03   -.116E+01 -.324E-23 -.476E+01   0.291E-01 0.874E-13 -.612E-02
 -----------------------------------------------------------------------------------------------
   0.166E+00 0.293E-12 -.903E-01   0.000E+00 -.586E-14 0.000E+00   -.211E+00 0.305E-22 0.118E+00   0.441E-01 -.689E-13 -.269E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.66500     -0.00000      5.99258        -0.049008     -0.000000     -0.007447
     14.00385      1.92970      5.74717        -0.003056      0.000000     -0.016709
     23.95766      1.92970      0.31466        -0.289149      0.000000      0.329004
      6.74924      1.92970      2.66556         0.092332     -0.000000      0.058665
     16.36891      0.00000      8.25884        -0.015583     -0.000000     -0.027014
      0.46960      0.00000      2.95473         0.154821     -0.000000     -0.256606
      4.15300      1.92970      6.62613        -0.093828      0.000000     -0.017285
     11.58469     -0.00000      8.32834        -0.004918     -0.000000      0.036117
     21.58880      0.00000      2.99462        -0.360634     -0.000000      0.255935
     10.28747      0.00000      2.14245         0.001936     -0.000000     -0.764594
     18.78724      1.92970      5.60097         0.029528      0.000000     -0.010968
      2.83872      1.92970      0.27477         0.630068      0.000000      0.323358
      3.39689     -0.00000      8.07464         0.017717     -0.000000     -0.019064
      5.70822      0.00000      4.50353         0.036337      0.000000     -0.047068
      9.95767      1.92970      8.16649         0.042751     -0.000000     -0.017294
     19.93103      1.92970      2.66013         0.185307      0.000000      0.015110
     14.21240      1.92970      8.17799         0.008528     -0.000000     -0.033390
     24.11857      1.92970      2.79232         0.065625     -0.000000     -0.248309
     10.91180      1.92970      0.57055        -0.027551     -0.000000      0.587030
      8.71952      1.92970      4.16471        -0.112877     -0.000000      0.057830
     20.40641      0.00000      5.98482        -0.021642      0.000000     -0.013969
      4.49623      0.00000      0.60926        -0.510502      0.000000     -0.253981
     16.12735      0.00000      5.81644         0.019655     -0.000000      0.011717
      0.30895      0.00000      0.47684        -0.052698     -0.000000      0.268377
     18.20636      1.92970      8.11750         0.043197     -0.000000     -0.022061
      2.34131      1.92970      2.75597        -0.101762     -0.000000     -0.044099
      7.93714      0.00000      1.20531         0.105923     -0.000000      0.147896
     12.10806      0.00000      5.86472         0.037584     -0.000000      0.025163
     22.08595      0.00000      0.51342         0.145306     -0.000000     -0.324449
      6.49975      1.92970      7.49709         0.026593     -0.000000      0.008106
 -----------------------------------------------------------------------------------
    total drift:                               -0.000132      0.000000      0.001214


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.23272056 eV

  energy  without entropy=     -130.25373125  energy(sigma->0) =     -130.23972412
 
 d Force = 0.2029869E-03[ 0.174E-04, 0.389E-03]  d Energy = 0.1895227E-03 0.135E-04
 d Force = 0.6108820E+01[ 0.610E+01, 0.611E+01]  d Ewald  = 0.6108820E+01-0.440E-06


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


    POTLOK:  cpu time      0.0361: real time      0.0361


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


 stress matrix after NEB project (eV)
     -0.60928      0.00000      0.05437
      0.00000     -4.06633      0.00000
      0.05437      0.00000     -2.73898
  FORCES: max atom, RMS     0.126829    0.038779
  FORCE total and by dimension    0.212399    0.112877
  Stress total and by dimension    4.941072    4.066328


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


    WAVPRE:  cpu time      0.0086: real time      0.0195
    FEWALD:  cpu time      0.0006: real time      0.0006
    ORTHCH:  cpu time      0.1484: real time      0.1506
     LOOP+:  cpu time     11.2499: real time     11.3177


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


    POTLOK:  cpu time      0.0343: real time      0.0344
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6646: real time      1.6666
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0974: real time      0.0974
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7997: real time      1.8018

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.2082822E-03  (-0.4538871E-01)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6679057 magnetization 

 Broyden mixing:
  rms(total) = 0.39608E-01    rms(broyden)= 0.39606E-01
  rms(prec ) = 0.40028E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.62768481
  -Hartree energ DENC   =    -21100.78202593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51278213
  PAW double counting   =     12690.70790177   -11988.26594377
  entropy T*S    EENTRO =         0.02093166
  eigenvalues    EBANDS =     -1258.38297837
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23251961 eV

  energy without entropy =     -130.25345127  energy(sigma->0) =     -130.23949683


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




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


    POTLOK:  cpu time      0.0360: real time      0.0455
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9409: real time      1.9714
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0929: real time      0.0965
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0731: real time      2.1166

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2988274E-02  (-0.3650656E-02)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6676098 magnetization 

 Broyden mixing:
  rms(total) = 0.17098E-01    rms(broyden)= 0.17096E-01
  rms(prec ) = 0.17461E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7320
  0.7320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.62768481
  -Hartree energ DENC   =    -21100.88148230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51500845
  PAW double counting   =     12693.50936127   -11991.06864800
  entropy T*S    EENTRO =         0.02107821
  eigenvalues    EBANDS =     -1258.28318578
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23550789 eV

  energy without entropy =     -130.25658610  energy(sigma->0) =     -130.24253396


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0385: real time      0.0461
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      1.9482: real time      1.9499
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0928: real time      0.0962
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0833: real time      2.0960

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.9022902E-04  (-0.1165724E-03)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6674148 magnetization 

 Broyden mixing:
  rms(total) = 0.11981E-01    rms(broyden)= 0.11981E-01
  rms(prec ) = 0.12167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  0.7794  0.7794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.62768481
  -Hartree energ DENC   =    -21100.90325470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51418880
  PAW double counting   =     12693.28988515   -11990.85009166
  entropy T*S    EENTRO =         0.02087278
  eigenvalues    EBANDS =     -1258.26101758
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23541766 eV

  energy without entropy =     -130.25629044  energy(sigma->0) =     -130.24237525


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0435: real time      0.0436
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0847: real time      2.0904
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0979: real time      0.0979
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.2295: real time      2.2354

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.3726028E-04  (-0.2240252E-04)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6673181 magnetization 

 Broyden mixing:
  rms(total) = 0.78657E-02    rms(broyden)= 0.78657E-02
  rms(prec ) = 0.79706E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0095
  0.7607  1.1339  1.1339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.62768481
  -Hartree energ DENC   =    -21100.91030107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51383776
  PAW double counting   =     12693.61641737   -11991.17700812
  entropy T*S    EENTRO =         0.02078544
  eigenvalues    EBANDS =     -1258.25381342
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23538040 eV

  energy without entropy =     -130.25616584  energy(sigma->0) =     -130.24230888


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0356: real time      0.0445
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.8339: real time      1.8347
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.9693: real time      1.9791

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.1508189E-04  (-0.4662814E-05)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6673135 magnetization 

 Broyden mixing:
  rms(total) = 0.46741E-02    rms(broyden)= 0.46741E-02
  rms(prec ) = 0.47426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2585
  2.3772  0.8237  0.8237  1.0093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.62768481
  -Hartree energ DENC   =    -21100.91564888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51377510
  PAW double counting   =     12694.18011535   -11991.74113677
  entropy T*S    EENTRO =         0.02069817
  eigenvalues    EBANDS =     -1258.24799525
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23536532 eV

  energy without entropy =     -130.25606349  energy(sigma->0) =     -130.24226471


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0356: real time      0.0450
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9062: real time      1.9097
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9443: real time      1.9573

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1740436E-05  (-0.5993343E-05)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6673135 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.62768481
  -Hartree energ DENC   =    -21100.92570097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51374325
  PAW double counting   =     12694.73126480   -11992.29276686
  entropy T*S    EENTRO =         0.02052594
  eigenvalues    EBANDS =     -1258.23732038
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23536358 eV

  energy without entropy =     -130.25588952  energy(sigma->0) =     -130.24220556


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5848       2 -95.4444       3 -95.6848       4 -94.5698       5 -95.4195
       6 -95.6834       7 -94.3960       8 -95.2827       9 -95.4472      10 -94.4110
      11 -95.4151      12 -95.4632      13 -92.1911      14 -92.5232      15 -93.1123
      16 -93.3368      17 -93.3704      18 -93.6824      19 -92.0745      20 -92.5799
      21 -93.3296      22 -93.1812      23 -93.4233      24 -93.7029      25 -93.4596
      26 -93.7095      27 -92.6485      28 -93.5394      29 -93.6025      30 -92.6518
 
 
 
 E-fermi :  -1.5434     XC(G=0):  -3.5700     alpha+bet : -3.4022

 Fermi energy:        -1.5433844673

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5798      2.00000
      2     -16.3318      2.00000
      3     -15.9549      2.00000
      4     -15.7936      2.00000
      5     -15.5000      2.00000
      6     -15.3845      2.00000
      7     -15.2168      2.00000
      8     -14.8852      2.00000
      9     -14.8503      2.00000
     10     -14.6843      2.00000
     11     -14.5814      2.00000
     12     -14.5028      2.00000
     13     -14.3972      2.00000
     14     -14.2849      2.00000
     15     -14.2612      2.00000
     16     -13.7267      2.00000
     17     -13.4514      2.00000
     18     -13.4359      2.00000
     19     -11.3518      2.00000
     20     -11.1328      2.00000
     21     -10.9445      2.00000
     22     -10.6165      2.00000
     23     -10.3353      2.00000
     24     -10.0685      2.00000
     25      -9.8563      2.00000
     26      -9.7083      2.00000
     27      -9.1400      2.00000
     28      -8.9831      2.00000
     29      -8.9144      2.00000
     30      -8.0507      2.00000
     31      -6.9824      2.00000
     32      -6.7449      2.00000
     33      -6.4991      2.00000
     34      -6.2696      2.00000
     35      -6.1612      2.00000
     36      -6.0605      2.00000
     37      -5.9204      2.00000
     38      -5.7541      2.00000
     39      -5.5338      2.00000
     40      -5.4702      2.00000
     41      -5.4315      2.00000
     42      -5.3056      2.00000
     43      -5.1849      2.00000
     44      -5.1527      2.00000
     45      -5.0654      2.00000
     46      -4.9135      2.00000
     47      -4.8671      2.00000
     48      -4.7128      2.00000
     49      -4.7017      2.00000
     50      -4.6237      2.00000
     51      -4.5631      2.00000
     52      -4.4438      2.00000
     53      -4.4183      2.00000
     54      -4.3461      2.00000
     55      -4.3322      2.00000
     56      -4.2233      2.00000
     57      -4.1993      2.00000
     58      -4.0005      2.00000
     59      -3.9104      2.00000
     60      -3.8648      2.00000
     61      -3.7389      2.00000
     62      -3.7290      2.00000
     63      -3.7023      2.00000
     64      -3.6549      2.00000
     65      -3.5762      2.00000
     66      -3.5462      2.00000
     67      -3.4187      2.00000
     68      -3.3501      2.00000
     69      -3.3298      2.00000
     70      -3.2403      2.00000
     71      -3.1851      2.00000
     72      -3.0958      2.00000
     73      -2.9874      2.00000
     74      -2.8815      2.00000
     75      -2.8626      2.00000
     76      -2.6935      2.00000
     77      -2.6711      2.00000
     78      -2.6406      2.00000
     79      -2.5514      2.00000
     80      -2.5278      2.00000
     81      -2.2887      2.00000
     82      -2.0612      2.00154
     83      -1.7312      2.03513
     84      -1.6476      1.76265
     85      -1.2245     -0.04665
     86      -1.1691     -0.02368
     87      -0.9143     -0.00008
     88      -0.8258     -0.00000
     89      -0.6166     -0.00000
     90      -0.5440     -0.00000
     91      -0.4433     -0.00000
     92      -0.2269     -0.00000
     93      -0.1216     -0.00000
     94      -0.0043     -0.00000
     95       0.1710     -0.00000
     96       0.1711     -0.00000
     97       0.2045     -0.00000
     98       0.3636     -0.00000
     99       0.4251     -0.00000
    100       0.5276     -0.00000
    101       0.5417     -0.00000
    102       0.7045     -0.00000
    103       0.8106     -0.00000
    104       0.8961     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4931      2.00000
      2     -16.2456      2.00000
      3     -15.8730      2.00000
      4     -15.7123      2.00000
      5     -15.4152      2.00000
      6     -15.3074      2.00000
      7     -15.1463      2.00000
      8     -14.8080      2.00000
      9     -14.7845      2.00000
     10     -14.6190      2.00000
     11     -14.5600      2.00000
     12     -14.4622      2.00000
     13     -14.3601      2.00000
     14     -14.2738      2.00000
     15     -14.1897      2.00000
     16     -13.6609      2.00000
     17     -13.4265      2.00000
     18     -13.4011      2.00000
     19     -11.4056      2.00000
     20     -11.1754      2.00000
     21     -10.9505      2.00000
     22     -10.6333      2.00000
     23     -10.3722      2.00000
     24     -10.1149      2.00000
     25      -9.8963      2.00000
     26      -9.7386      2.00000
     27      -9.2751      2.00000
     28      -9.1122      2.00000
     29      -8.9737      2.00000
     30      -8.1925      2.00000
     31      -6.9194      2.00000
     32      -6.6897      2.00000
     33      -6.4967      2.00000
     34      -6.4595      2.00000
     35      -6.3185      2.00000
     36      -6.1573      2.00000
     37      -6.0922      2.00000
     38      -5.9227      2.00000
     39      -5.8542      2.00000
     40      -5.6710      2.00000
     41      -5.6172      2.00000
     42      -5.4753      2.00000
     43      -5.4603      2.00000
     44      -5.4003      2.00000
     45      -5.3073      2.00000
     46      -5.1315      2.00000
     47      -5.0831      2.00000
     48      -4.9293      2.00000
     49      -4.9127      2.00000
     50      -4.8447      2.00000
     51      -4.6227      2.00000
     52      -4.5932      2.00000
     53      -4.5227      2.00000
     54      -4.5070      2.00000
     55      -4.4526      2.00000
     56      -4.4224      2.00000
     57      -4.2974      2.00000
     58      -4.1853      2.00000
     59      -4.1185      2.00000
     60      -4.0024      2.00000
     61      -3.9356      2.00000
     62      -3.8911      2.00000
     63      -3.7748      2.00000
     64      -3.7321      2.00000
     65      -3.5746      2.00000
     66      -3.5574      2.00000
     67      -3.4428      2.00000
     68      -3.3931      2.00000
     69      -3.2137      2.00000
     70      -3.1482      2.00000
     71      -3.0965      2.00000
     72      -3.0788      2.00000
     73      -2.9768      2.00000
     74      -2.8957      2.00000
     75      -2.8519      2.00000
     76      -2.8043      2.00000
     77      -2.7800      2.00000
     78      -2.6765      2.00000
     79      -2.5825      2.00000
     80      -2.5017      2.00000
     81      -2.0305      2.00307
     82      -1.9653      2.01105
     83      -1.7413      2.04800
     84      -1.7115      1.99945
     85      -1.1127     -0.00945
     86      -0.7279     -0.00000
     87      -0.6123     -0.00000
     88      -0.4602     -0.00000
     89      -0.3417     -0.00000
     90      -0.3041     -0.00000
     91      -0.2104     -0.00000
     92      -0.1237     -0.00000
     93       0.0132     -0.00000
     94       0.0944     -0.00000
     95       0.1485     -0.00000
     96       0.2899     -0.00000
     97       0.3116     -0.00000
     98       0.4074     -0.00000
     99       0.5893     -0.00000
    100       0.6221     -0.00000
    101       0.7178     -0.00000
    102       0.7734     -0.00000
    103       0.8374     -0.00000
    104       0.9217     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2407      2.00000
      2     -15.9951      2.00000
      3     -15.6399      2.00000
      4     -15.4799      2.00000
      5     -15.1733      2.00000
      6     -15.0900      2.00000
      7     -14.9563      2.00000
      8     -14.6203      2.00000
      9     -14.5910      2.00000
     10     -14.5432      2.00000
     11     -14.4279      2.00000
     12     -14.3516      2.00000
     13     -14.2755      2.00000
     14     -14.2635      2.00000
     15     -13.9983      2.00000
     16     -13.4978      2.00000
     17     -13.4104      2.00000
     18     -13.2721      2.00000
     19     -11.5484      2.00000
     20     -11.2923      2.00000
     21     -11.0026      2.00000
     22     -10.7243      2.00000
     23     -10.4761      2.00000
     24     -10.2873      2.00000
     25     -10.0873      2.00000
     26      -9.8342      2.00000
     27      -9.6958      2.00000
     28      -9.5250      2.00000
     29      -9.1774      2.00000
     30      -8.6245      2.00000
     31      -7.1043      2.00000
     32      -6.9379      2.00000
     33      -6.8689      2.00000
     34      -6.6739      2.00000
     35      -6.6200      2.00000
     36      -6.4657      2.00000
     37      -6.2666      2.00000
     38      -6.1851      2.00000
     39      -6.0780      2.00000
     40      -5.9787      2.00000
     41      -5.9166      2.00000
     42      -5.7983      2.00000
     43      -5.7683      2.00000
     44      -5.7385      2.00000
     45      -5.6511      2.00000
     46      -5.5122      2.00000
     47      -5.3911      2.00000
     48      -5.3307      2.00000
     49      -5.2825      2.00000
     50      -5.1390      2.00000
     51      -5.0609      2.00000
     52      -4.9872      2.00000
     53      -4.7687      2.00000
     54      -4.7299      2.00000
     55      -4.6599      2.00000
     56      -4.5517      2.00000
     57      -4.4963      2.00000
     58      -4.4322      2.00000
     59      -4.3072      2.00000
     60      -4.2292      2.00000
     61      -4.1370      2.00000
     62      -4.0500      2.00000
     63      -4.0101      2.00000
     64      -3.8551      2.00000
     65      -3.6511      2.00000
     66      -3.5770      2.00000
     67      -3.4394      2.00000
     68      -3.4034      2.00000
     69      -3.3812      2.00000
     70      -3.3547      2.00000
     71      -3.2045      2.00000
     72      -3.1429      2.00000
     73      -3.0655      2.00000
     74      -3.0094      2.00000
     75      -2.9886      2.00000
     76      -2.9355      2.00000
     77      -2.8984      2.00000
     78      -2.8385      2.00000
     79      -2.7151      2.00000
     80      -2.3820      2.00000
     81      -2.2485      2.00001
     82      -2.1303      2.00027
     83      -1.9103      2.02628
     84      -1.8755      2.04057
     85      -0.8748     -0.00002
     86      -0.5226     -0.00000
     87      -0.4013     -0.00000
     88      -0.3006     -0.00000
     89      -0.1242     -0.00000
     90      -0.0437     -0.00000
     91       0.0543     -0.00000
     92       0.1601     -0.00000
     93       0.3870     -0.00000
     94       0.4325     -0.00000
     95       0.5388     -0.00000
     96       0.5909     -0.00000
     97       0.6270     -0.00000
     98       0.6981     -0.00000
     99       0.8370     -0.00000
    100       0.8846     -0.00000
    101       0.9194     -0.00000
    102       0.9898     -0.00000
    103       1.0552     -0.00000
    104       1.1829     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8496      2.00000
      2     -15.6075      2.00000
      3     -15.3002      2.00000
      4     -15.1380      2.00000
      5     -14.8641      2.00000
      6     -14.7513      2.00000
      7     -14.7194      2.00000
      8     -14.6402      2.00000
      9     -14.4393      2.00000
     10     -14.3780      2.00000
     11     -14.2908      2.00000
     12     -14.2165      2.00000
     13     -14.1818      2.00000
     14     -14.1441      2.00000
     15     -13.7781      2.00000
     16     -13.5320      2.00000
     17     -13.2775      2.00000
     18     -13.0790      2.00000
     19     -11.6545      2.00000
     20     -11.3906      2.00000
     21     -11.1284      2.00000
     22     -10.9292      2.00000
     23     -10.6337      2.00000
     24     -10.5365      2.00000
     25     -10.4839      2.00000
     26     -10.3367      2.00000
     27     -10.1444      2.00000
     28     -10.0108      2.00000
     29      -9.5558      2.00000
     30      -9.2616      2.00000
     31      -7.4966      2.00000
     32      -7.4030      2.00000
     33      -7.2530      2.00000
     34      -7.1112      2.00000
     35      -6.4900      2.00000
     36      -6.4204      2.00000
     37      -6.3919      2.00000
     38      -6.3549      2.00000
     39      -6.3016      2.00000
     40      -6.2703      2.00000
     41      -6.2217      2.00000
     42      -6.1065      2.00000
     43      -5.9528      2.00000
     44      -5.8442      2.00000
     45      -5.7761      2.00000
     46      -5.6579      2.00000
     47      -5.6004      2.00000
     48      -5.4333      2.00000
     49      -5.3101      2.00000
     50      -5.3058      2.00000
     51      -5.1714      2.00000
     52      -5.0719      2.00000
     53      -4.9681      2.00000
     54      -4.9308      2.00000
     55      -4.8242      2.00000
     56      -4.7896      2.00000
     57      -4.6533      2.00000
     58      -4.6418      2.00000
     59      -4.5426      2.00000
     60      -4.4944      2.00000
     61      -4.3658      2.00000
     62      -4.2588      2.00000
     63      -3.9781      2.00000
     64      -3.9341      2.00000
     65      -3.8872      2.00000
     66      -3.8416      2.00000
     67      -3.7848      2.00000
     68      -3.6551      2.00000
     69      -3.5848      2.00000
     70      -3.5431      2.00000
     71      -3.4695      2.00000
     72      -3.3358      2.00000
     73      -3.2907      2.00000
     74      -3.2536      2.00000
     75      -3.1359      2.00000
     76      -3.0583      2.00000
     77      -3.0059      2.00000
     78      -2.9377      2.00000
     79      -2.8302      2.00000
     80      -2.6459      2.00000
     81      -2.5291      2.00000
     82      -2.2469      2.00001
     83      -2.1569      2.00013
     84      -1.9801      2.00845
     85      -0.5860     -0.00000
     86      -0.3992     -0.00000
     87      -0.3229     -0.00000
     88      -0.2715     -0.00000
     89      -0.0566     -0.00000
     90      -0.0221     -0.00000
     91       0.0900     -0.00000
     92       0.2109     -0.00000
     93       0.5062     -0.00000
     94       0.5630     -0.00000
     95       0.6680     -0.00000
     96       0.7724     -0.00000
     97       0.8270     -0.00000
     98       0.8583     -0.00000
     99       0.8818     -0.00000
    100       0.9397     -0.00000
    101       1.0638     -0.00000
    102       1.1080     -0.00000
    103       1.2028     -0.00000
    104       1.3234     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3775      2.00000
      2     -15.1407      2.00000
      3     -14.9569      2.00000
      4     -14.9272      2.00000
      5     -14.7860      2.00000
      6     -14.7490      2.00000
      7     -14.6938      2.00000
      8     -14.5713      2.00000
      9     -14.3128      2.00000
     10     -14.2989      2.00000
     11     -14.2100      2.00000
     12     -14.0867      2.00000
     13     -14.0311      2.00000
     14     -13.8861      2.00000
     15     -13.8140      2.00000
     16     -13.7094      2.00000
     17     -13.1334      2.00000
     18     -12.9140      2.00000
     19     -11.5020      2.00000
     20     -11.3045      2.00000
     21     -11.1855      2.00000
     22     -11.1155      2.00000
     23     -11.0122      2.00000
     24     -10.9838      2.00000
     25     -10.8743      2.00000
     26     -10.7398      2.00000
     27     -10.4023      2.00000
     28     -10.1619      2.00000
     29      -9.9340      2.00000
     30      -9.8923      2.00000
     31      -7.6710      2.00000
     32      -7.6494      2.00000
     33      -7.3840      2.00000
     34      -7.3495      2.00000
     35      -6.5618      2.00000
     36      -6.5351      2.00000
     37      -6.4884      2.00000
     38      -6.3671      2.00000
     39      -6.3072      2.00000
     40      -6.2407      2.00000
     41      -6.1949      2.00000
     42      -6.0578      2.00000
     43      -6.0201      2.00000
     44      -5.8772      2.00000
     45      -5.8338      2.00000
     46      -5.7478      2.00000
     47      -5.5426      2.00000
     48      -5.4934      2.00000
     49      -5.3770      2.00000
     50      -5.2605      2.00000
     51      -5.1991      2.00000
     52      -5.1675      2.00000
     53      -5.0953      2.00000
     54      -5.0632      2.00000
     55      -4.9557      2.00000
     56      -4.9174      2.00000
     57      -4.8634      2.00000
     58      -4.7816      2.00000
     59      -4.6803      2.00000
     60      -4.5712      2.00000
     61      -4.5489      2.00000
     62      -4.3548      2.00000
     63      -4.2305      2.00000
     64      -4.1522      2.00000
     65      -3.9864      2.00000
     66      -3.9498      2.00000
     67      -3.8672      2.00000
     68      -3.8011      2.00000
     69      -3.7426      2.00000
     70      -3.6340      2.00000
     71      -3.6140      2.00000
     72      -3.5906      2.00000
     73      -3.5456      2.00000
     74      -3.4954      2.00000
     75      -3.1780      2.00000
     76      -3.0823      2.00000
     77      -2.9986      2.00000
     78      -2.9636      2.00000
     79      -2.8645      2.00000
     80      -2.8436      2.00000
     81      -2.6907      2.00000
     82      -2.5368      2.00000
     83      -2.1499      2.00016
     84      -1.9860      2.00757
     85      -0.4385     -0.00000
     86      -0.2994     -0.00000
     87      -0.2268     -0.00000
     88      -0.0767     -0.00000
     89      -0.0360     -0.00000
     90       0.1735     -0.00000
     91       0.2249     -0.00000
     92       0.2749     -0.00000
     93       0.4564     -0.00000
     94       0.5553     -0.00000
     95       0.6292     -0.00000
     96       0.6844     -0.00000
     97       0.7339     -0.00000
     98       0.7974     -0.00000
     99       0.8496     -0.00000
    100       0.8738     -0.00000
    101       0.9681     -0.00000
    102       1.0685     -0.00000
    103       1.1643     -0.00000
    104       1.2058     -0.00000


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


 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
 42.403 -71.812  -0.000  -0.023  -0.057  -0.000  -0.036  -0.091
-71.812 124.114   0.000   0.037   0.094   0.000   0.060   0.151
 -0.000   0.000   9.656   0.000   0.000  15.387   0.000   0.000
 -0.023   0.037   0.000   9.654  -0.002   0.000  15.385  -0.002
 -0.057   0.094   0.000  -0.002   9.651   0.000  -0.002  15.379
 -0.000   0.000  15.387   0.000   0.000  24.530   0.000   0.000
 -0.036   0.060   0.000  15.385  -0.002   0.000  24.526  -0.004
 -0.091   0.151   0.000  -0.002  15.379   0.000  -0.004  24.517
  0.000  -0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.002   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.002   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.103   0.254   0.000  -0.023  -0.062   0.000   0.000  -0.001   0.024   0.011
 -0.023   0.013   0.000  -0.042  -0.099   0.000   0.012   0.026   0.000   0.000   0.001  -0.004  -0.003
  0.000   0.000   2.428   0.000   0.000  -0.715   0.000   0.000  -0.071   0.017   0.000   0.000   0.000
  0.103  -0.042   0.000   2.645   0.341   0.000  -0.800  -0.115   0.000   0.000  -0.036  -0.133  -0.068
  0.254  -0.099   0.000   0.341   2.862   0.000  -0.115  -0.831   0.000   0.000   0.019  -0.106  -0.096
  0.000   0.000  -0.715   0.000   0.000   0.231   0.000   0.000   0.021  -0.005   0.000   0.000   0.000
 -0.023   0.012   0.000  -0.800  -0.115   0.000   0.265   0.044   0.000   0.000   0.010   0.041   0.021
 -0.062   0.026   0.000  -0.115  -0.831   0.000   0.044   0.271   0.000   0.000  -0.006   0.036   0.031
  0.000   0.000  -0.071   0.000   0.000   0.021   0.000   0.000   0.022  -0.015   0.000   0.000   0.000
  0.000   0.000   0.017   0.000   0.000  -0.005   0.000   0.000  -0.015   0.034   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.036   0.019   0.000   0.010  -0.006   0.000   0.000   0.011   0.001  -0.000
  0.024  -0.004   0.000  -0.133  -0.106   0.000   0.041   0.036   0.000   0.000   0.001   0.033   0.015
  0.011  -0.003   0.000  -0.068  -0.096   0.000   0.021   0.031   0.000   0.000  -0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0982: real time      0.0982
    FORLOC:  cpu time      0.0037: real time      0.0037
    FORNL :  cpu time      0.4726: real time      0.4727
    STRESS:  cpu time      0.9102: real time      0.9106
    FORCOR:  cpu time      0.0348: real time      0.0348
    FORHAR:  cpu time      0.0112: real time      0.0112
    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    22.18944    22.18944    22.18944
  Ewald   15206.08199 19468.79633-19623.26776    -0.00000     0.00000   232.90629
  Hartree 16844.59532 20588.27962-16331.90895     0.00000    -0.00000   359.81392
  E(xc)    -614.30916  -613.32724  -618.46840     0.00000    -0.00000    -1.66863
  Local  -35068.63014-43056.24335 32916.48894     0.00000    -0.00000  -602.01170
  n-local  2287.21045  2289.35081  2310.08391     0.00000     0.00000     8.89913
  augment  -522.28737  -519.67298  -527.76540     0.00000    -0.00000    -2.67299
  Kinetic  1844.57792  1816.60638  1849.99691     0.00000     0.00000     4.79586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.57155    -4.02099    -2.65130     0.00000     0.00000     0.06187
  in kB      -0.39041    -2.74664    -1.81104     0.00000     0.00000     0.04226
  external pressure =       -1.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.310E+02 0.181E-12 -.186E+03   0.402E+02 -.576E-14 0.189E+03   -.920E+01 -.677E-24 -.371E+01   -.578E-02 -.742E-14 0.168E-02
   -.597E+02 -.198E-11 0.878E+02   0.617E+02 -.234E-14 -.980E+02   -.202E+01 0.419E-23 0.102E+02   -.814E-04 -.160E-13 -.386E-02
   0.823E+02 0.556E-12 0.343E+03   -.804E+02 -.573E-14 -.354E+03   -.223E+01 0.559E-23 0.108E+02   -.411E-03 0.452E-15 0.377E-03
   0.254E+02 0.434E-12 0.182E+03   -.347E+02 -.194E-14 -.186E+03   0.935E+01 0.706E-24 0.368E+01   0.171E-02 0.111E-13 -.284E-02
   -.782E+02 -.285E-12 -.332E+03   0.756E+02 -.105E-13 0.343E+03   0.265E+01 -.470E-25 -.104E+02   0.555E-03 0.156E-13 -.330E-02
   0.607E+02 -.368E-14 -.948E+02   -.628E+02 -.742E-14 0.105E+03   0.219E+01 0.144E-23 -.108E+02   0.155E-02 0.643E-15 0.379E-02
   0.177E+03 0.264E-12 -.214E+03   -.180E+03 -.992E-14 0.202E+03   0.356E+01 0.550E-23 0.117E+02   -.655E-02 0.172E-14 0.891E-02
   -.186E+02 0.101E-13 -.349E+03   0.264E+02 0.791E-14 0.359E+03   -.782E+01 -.946E-23 -.931E+01   -.529E-02 0.575E-15 0.112E-02
   0.486E+02 0.110E-12 0.144E+02   -.405E+02 -.428E-14 -.637E+01   -.838E+01 0.587E-23 -.780E+01   -.178E-02 0.173E-14 0.233E-02
   -.188E+03 -.101E-12 0.205E+03   0.192E+03 -.842E-14 -.194E+03   -.417E+01 -.173E-24 -.113E+02   -.422E-03 -.153E-13 -.776E-02
   -.336E+02 0.222E-11 -.168E+02   0.248E+02 0.480E-14 0.917E+01   0.871E+01 0.218E-22 0.757E+01   0.357E-02 0.327E-14 -.269E-02
   0.101E+02 -.858E-12 0.361E+03   -.165E+02 -.641E-14 -.371E+03   0.702E+01 -.133E-23 0.968E+01   0.230E-02 0.333E-14 -.393E-03
   0.221E+03 -.426E-14 -.432E+03   -.223E+03 0.711E-14 0.437E+03   0.226E+01 -.261E-24 -.475E+01   -.666E-02 -.556E-14 0.288E-02
   0.138E+03 0.345E-12 -.320E+02   -.142E+03 0.525E-14 0.309E+02   0.385E+01 0.945E-24 0.110E+01   -.187E-02 -.170E-13 0.220E-02
   0.486E+02 0.102E-11 -.397E+03   -.537E+02 0.241E-14 0.397E+03   0.507E+01 0.117E-23 0.100E-01   -.463E-02 0.250E-13 0.474E-02
   0.176E+03 -.635E-12 0.214E+03   -.181E+03 0.381E-14 -.216E+03   0.487E+01 -.137E-23 0.233E+01   -.736E-03 -.654E-14 0.128E-02
   -.421E+02 0.239E-11 -.395E+03   0.412E+02 -.105E-13 0.399E+03   0.902E+00 -.196E-22 -.408E+01   0.429E-02 -.802E-13 -.682E-02
   0.759E+02 -.119E-11 -.853E+02   -.768E+02 0.182E-14 0.890E+02   0.996E+00 -.156E-23 -.396E+01   -.110E-02 0.170E-14 0.245E-02
   -.222E+03 -.602E-12 0.437E+03   0.224E+03 0.153E-13 -.441E+03   -.150E+01 0.232E-23 0.554E+01   -.121E-02 0.195E-13 -.283E-02
   -.142E+03 -.540E-12 0.236E+02   0.146E+03 0.970E-15 -.225E+02   -.372E+01 -.398E-23 -.100E+01   -.103E-01 0.238E-13 -.344E-02
   -.164E+03 -.489E-13 -.218E+03   0.168E+03 -.366E-14 0.220E+03   -.474E+01 0.212E-23 -.246E+01   0.712E-02 0.322E-14 -.447E-02
   -.513E+02 0.602E-13 0.388E+03   0.560E+02 0.122E-13 -.387E+03   -.531E+01 -.280E-24 -.965E+00   0.531E-02 -.878E-14 0.304E-03
   -.712E+02 -.163E-13 0.953E+02   0.721E+02 0.120E-13 -.992E+02   -.873E+00 -.167E-24 0.401E+01   0.409E-02 0.819E-14 -.993E-02
   0.414E+02 0.308E-13 0.394E+03   -.403E+02 0.435E-14 -.398E+03   -.111E+01 0.997E-23 0.388E+01   0.900E-03 -.232E-14 -.438E-03
   -.180E+03 -.102E-11 -.393E+03   0.183E+03 0.153E-14 0.396E+03   -.339E+01 -.249E-23 -.332E+01   0.982E-02 -.123E-13 -.741E-02
   0.377E+02 0.156E-13 -.282E+02   -.341E+02 0.120E-14 0.314E+02   -.369E+01 -.228E-24 -.328E+01   0.270E-02 0.285E-14 0.513E-02
   -.600E+02 -.297E-12 0.437E+03   0.593E+02 -.881E-14 -.442E+03   0.791E+00 -.253E-23 0.489E+01   0.274E-02 -.115E-13 -.324E-02
   -.433E+02 -.934E-13 0.304E+02   0.401E+02 -.394E-14 -.339E+02   0.325E+01 -.293E-25 0.354E+01   0.257E-02 0.112E-13 -.113E-02
   0.189E+03 0.305E-13 0.399E+03   -.193E+03 0.336E-14 -.402E+03   0.364E+01 -.360E-24 0.308E+01   -.177E-02 -.112E-14 0.106E-02
   0.528E+02 0.245E-12 -.439E+03   -.516E+02 -.321E-15 0.444E+03   -.121E+01 -.159E-23 -.477E+01   -.132E-01 0.292E-14 0.687E-02
 -----------------------------------------------------------------------------------------------
   0.279E+00 0.233E-12 -.118E+00   0.711E-14 -.586E-14 0.114E-12   -.268E+00 0.155E-22 0.137E+00   -.125E-01 -.472E-13 -.154E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.65852     -0.00000      5.99594        -0.040119     -0.000000      0.001502
     14.00477      1.92970      5.74601         0.012511      0.000000     -0.028863
     23.95766      1.92970      0.31466        -0.291066      0.000000      0.327139
      6.74924      1.92970      2.66556         0.063579      0.000000      0.051946
     16.37222      0.00000      8.25151         0.000620      0.000000     -0.018500
      0.46960      0.00000      2.95473         0.152735      0.000000     -0.257071
      4.13998      1.92970      6.62672        -0.013526     -0.000000     -0.028987
     11.58362     -0.00000      8.33118         0.020966      0.000000      0.030879
     21.58880      0.00000      2.99462        -0.354422      0.000000      0.254574
     10.28747      0.00000      2.14245        -0.005123      0.000000     -0.760805
     18.79500      1.92970      5.59849        -0.008507     -0.000000     -0.010263
      2.83872      1.92970      0.27477         0.629842     -0.000000      0.322588
      3.39087     -0.00000      8.07389        -0.003115      0.000000      0.009472
      5.70682      0.00000      4.50370         0.010496      0.000000     -0.050764
      9.95872      1.92970      8.16853         0.027842      0.000000     -0.020224
     19.93103      1.92970      2.66013         0.186658     -0.000000      0.011540
     14.21819      1.92970      8.17484        -0.001195     -0.000000     -0.019736
     24.11857      1.92970      2.79232         0.067025      0.000000     -0.245415
     10.91180      1.92970      0.57055        -0.027897      0.000000      0.588701
      8.71188      1.92970      4.16768        -0.069156      0.000000      0.061751
     20.41152      0.00000      5.97974         0.003563      0.000000     -0.002202
      4.49623      0.00000      0.60926        -0.511561      0.000000     -0.254449
     16.13067      0.00000      5.80959         0.016434      0.000000      0.013619
      0.30895      0.00000      0.47684        -0.052199      0.000000      0.268039
     18.21242      1.92970      8.11539         0.034516     -0.000000     -0.030400
      2.34131      1.92970      2.75597        -0.101785      0.000000     -0.043845
      7.93714      0.00000      1.20531         0.110980      0.000000      0.148906
     12.11183      0.00000      5.86744         0.019557      0.000000      0.028037
     22.08595      0.00000      0.51342         0.146991      0.000000     -0.329543
      6.49456      1.92970      7.49999        -0.024643      0.000000     -0.017627
 -----------------------------------------------------------------------------------
    total drift:                               -0.002175      0.000000      0.003404


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.23536358 eV

  energy  without entropy=     -130.25588952  energy(sigma->0) =     -130.24220556
 
 d Force = 0.2647055E-02[ 0.187E-02, 0.343E-02]  d Energy = 0.2643018E-02 0.404E-05
 d Force = 0.4247538E+01[ 0.424E+01, 0.426E+01]  d Ewald  = 0.4247535E+01 0.232E-05


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


    POTLOK:  cpu time      0.0355: real time      0.0356


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


 stress matrix after NEB project (eV)
     -0.57155      0.00000      0.06187
      0.00000     -4.02099      0.00000
      0.06187      0.00000     -2.65130
  FORCES: max atom, RMS     0.092714    0.027791
  FORCE total and by dimension    0.152219    0.069156
  Stress total and by dimension    4.850991    4.020992
 Conjugate gradient step on ions:
 trial-energy change:   -0.002643  1 .order   -0.002647   -0.003429   -0.001866
  (g-gl).g = 0.210E-02      g.g   = 0.218E-02  gl.gl    = 0.375E-02
 g(Force)  = 0.218E-02   g(Stress)= 0.000E+00 ortho     = 0.258E-04
 gamma     =   0.56088
 trial     =   1.56492
 opt step  =   3.43293  (harmonic =   3.43293) maximal distance =0.01702989
 next E    =  -130.236481   (d E  =  -0.00376)


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


    WAVPRE:  cpu time      0.0089: real time      0.0204
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1428: real time      0.1428
     LOOP+:  cpu time     13.8236: real time     13.9345


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


    POTLOK:  cpu time      0.0338: real time      0.0338
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.6500: real time      1.6509
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0970: real time      0.0973
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7840: real time      1.7852

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.2993542E-02  (-0.6529154E-01)
 number of electron     167.9999933 magnetization 
 augmentation part      -24.6675123 magnetization 

 Broyden mixing:
  rms(total) = 0.48395E-01    rms(broyden)= 0.48394E-01
  rms(prec ) = 0.48897E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15046.58956425
  -Hartree energ DENC   =    -21095.80621922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50954128
  PAW double counting   =     12694.73676618   -11992.29828694
  entropy T*S    EENTRO =         0.02043095
  eigenvalues    EBANDS =     -1258.31977805
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23237178 eV

  energy without entropy =     -130.25280273  energy(sigma->0) =     -130.23918209


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




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


    POTLOK:  cpu time      0.0356: real time      0.0440
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9368: real time      1.9386
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0944: real time      0.0967
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0701: real time      2.0825

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.4325847E-02  (-0.5304162E-02)
 number of electron     167.9999934 magnetization 
 augmentation part      -24.6673252 magnetization 

 Broyden mixing:
  rms(total) = 0.20179E-01    rms(broyden)= 0.20177E-01
  rms(prec ) = 0.20629E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7414
  0.7414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15046.58956425
  -Hartree energ DENC   =    -21095.93205835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51211449
  PAW double counting   =     12698.59109307   -11996.15415212
  entropy T*S    EENTRO =         0.02060812
  eigenvalues    EBANDS =     -1258.19433044
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23669762 eV

  energy without entropy =     -130.25730575  energy(sigma->0) =     -130.24356700


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0346: real time      0.0455
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9530: real time      1.9546
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0973: real time      0.0973
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0884: real time      2.1009

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1369427E-03  (-0.1683618E-03)
 number of electron     167.9999934 magnetization 
 augmentation part      -24.6670741 magnetization 

 Broyden mixing:
  rms(total) = 0.13981E-01    rms(broyden)= 0.13981E-01
  rms(prec ) = 0.14213E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  0.7876  0.7876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15046.58956425
  -Hartree energ DENC   =    -21095.96439163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51089300
  PAW double counting   =     12698.30640991   -11995.87063745
  entropy T*S    EENTRO =         0.02035287
  eigenvalues    EBANDS =     -1258.16165798
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23656068 eV

  energy without entropy =     -130.25691355  energy(sigma->0) =     -130.24334497


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0369: real time      0.0462
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      2.0333: real time      2.0349
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0969: real time      0.0970
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1706: real time      2.1816

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.5649664E-04  (-0.3280659E-04)
 number of electron     167.9999934 magnetization 
 augmentation part      -24.6669460 magnetization 

 Broyden mixing:
  rms(total) = 0.91082E-02    rms(broyden)= 0.91082E-02
  rms(prec ) = 0.92409E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0136
  0.7686  1.1361  1.1361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15046.58956425
  -Hartree energ DENC   =    -21095.97882635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51035808
  PAW double counting   =     12698.67303359   -11996.23774457
  entropy T*S    EENTRO =         0.02023844
  eigenvalues    EBANDS =     -1258.14710381
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23650418 eV

  energy without entropy =     -130.25674263  energy(sigma->0) =     -130.24325033


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0349: real time      0.0436
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.8746: real time      1.8758
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0979: real time      0.0979
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0110: real time      2.0208

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.2547756E-04  (-0.6596214E-05)
 number of electron     167.9999934 magnetization 
 augmentation part      -24.6669510 magnetization 

 Broyden mixing:
  rms(total) = 0.53782E-02    rms(broyden)= 0.53782E-02
  rms(prec ) = 0.54703E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2611
  2.3818  0.8289  0.8289  1.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15046.58956425
  -Hartree energ DENC   =    -21095.99493046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51019691
  PAW double counting   =     12699.32151238   -11996.88673286
  entropy T*S    EENTRO =         0.02012670
  eigenvalues    EBANDS =     -1258.13051416
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23647871 eV

  energy without entropy =     -130.25660541  energy(sigma->0) =     -130.24318761


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0358: real time      0.0443
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0168: real time      2.0208
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.0550: real time      2.0675

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.8211366E-05  (-0.8523618E-05)
 number of electron     167.9999934 magnetization 
 augmentation part      -24.6669510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15046.58956425
  -Hartree energ DENC   =    -21096.02199130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50995166
  PAW double counting   =     12699.91473710   -11997.48055115
  entropy T*S    EENTRO =         0.01991325
  eigenvalues    EBANDS =     -1258.10288333
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23647049 eV

  energy without entropy =     -130.25638375  energy(sigma->0) =     -130.24310825


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5802       2 -95.4364       3 -95.6793       4 -94.5671       5 -95.4053
       6 -95.6793       7 -94.4171       8 -95.2877       9 -95.4423      10 -94.4207
      11 -95.4064      12 -95.4600      13 -92.2150      14 -92.5187      15 -93.1207
      16 -93.3350      17 -93.3632      18 -93.6779      19 -92.0866      20 -92.5765
      21 -93.3305      22 -93.1776      23 -93.4097      24 -93.6984      25 -93.4415
      26 -93.7061      27 -92.6545      28 -93.5375      29 -93.5958      30 -92.6529
 
 
 
 E-fermi :  -1.5570     XC(G=0):  -3.5697     alpha+bet : -3.4022

 Fermi energy:        -1.5569618892

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5754      2.00000
      2     -16.3233      2.00000
      3     -15.9529      2.00000
      4     -15.7898      2.00000
      5     -15.5020      2.00000
      6     -15.3866      2.00000
      7     -15.2171      2.00000
      8     -14.8874      2.00000
      9     -14.8502      2.00000
     10     -14.6851      2.00000
     11     -14.5772      2.00000
     12     -14.4995      2.00000
     13     -14.3926      2.00000
     14     -14.2788      2.00000
     15     -14.2747      2.00000
     16     -13.7446      2.00000
     17     -13.4560      2.00000
     18     -13.4322      2.00000
     19     -11.3475      2.00000
     20     -11.1238      2.00000
     21     -10.9411      2.00000
     22     -10.6048      2.00000
     23     -10.3365      2.00000
     24     -10.0660      2.00000
     25      -9.8487      2.00000
     26      -9.7018      2.00000
     27      -9.1363      2.00000
     28      -8.9784      2.00000
     29      -8.9203      2.00000
     30      -8.0568      2.00000
     31      -6.9792      2.00000
     32      -6.7377      2.00000
     33      -6.4981      2.00000
     34      -6.2657      2.00000
     35      -6.1548      2.00000
     36      -6.0537      2.00000
     37      -5.9181      2.00000
     38      -5.7502      2.00000
     39      -5.5288      2.00000
     40      -5.4679      2.00000
     41      -5.4325      2.00000
     42      -5.3097      2.00000
     43      -5.1833      2.00000
     44      -5.1528      2.00000
     45      -5.0611      2.00000
     46      -4.9108      2.00000
     47      -4.8697      2.00000
     48      -4.7089      2.00000
     49      -4.7038      2.00000
     50      -4.6265      2.00000
     51      -4.5603      2.00000
     52      -4.4405      2.00000
     53      -4.4155      2.00000
     54      -4.3434      2.00000
     55      -4.3319      2.00000
     56      -4.2222      2.00000
     57      -4.2182      2.00000
     58      -3.9979      2.00000
     59      -3.9145      2.00000
     60      -3.8649      2.00000
     61      -3.7492      2.00000
     62      -3.7340      2.00000
     63      -3.6981      2.00000
     64      -3.6506      2.00000
     65      -3.5770      2.00000
     66      -3.5362      2.00000
     67      -3.4127      2.00000
     68      -3.3539      2.00000
     69      -3.3230      2.00000
     70      -3.2383      2.00000
     71      -3.1902      2.00000
     72      -3.0937      2.00000
     73      -2.9873      2.00000
     74      -2.8815      2.00000
     75      -2.8587      2.00000
     76      -2.6936      2.00000
     77      -2.6726      2.00000
     78      -2.6370      2.00000
     79      -2.5520      2.00000
     80      -2.5197      2.00000
     81      -2.2965      2.00000
     82      -2.0640      2.00198
     83      -1.7460      2.03691
     84      -1.6579      1.74510
     85      -1.2209     -0.03884
     86      -1.1701     -0.01965
     87      -0.9145     -0.00005
     88      -0.8144     -0.00000
     89      -0.6114     -0.00000
     90      -0.5436     -0.00000
     91      -0.4390     -0.00000
     92      -0.2256     -0.00000
     93      -0.1187     -0.00000
     94      -0.0209     -0.00000
     95       0.1757     -0.00000
     96       0.1807     -0.00000
     97       0.2080     -0.00000
     98       0.3727     -0.00000
     99       0.4181     -0.00000
    100       0.5260     -0.00000
    101       0.5553     -0.00000
    102       0.6944     -0.00000
    103       0.8137     -0.00000
    104       0.8973     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4887      2.00000
      2     -16.2371      2.00000
      3     -15.8708      2.00000
      4     -15.7083      2.00000
      5     -15.4172      2.00000
      6     -15.3093      2.00000
      7     -15.1465      2.00000
      8     -14.8097      2.00000
      9     -14.7841      2.00000
     10     -14.6198      2.00000
     11     -14.5558      2.00000
     12     -14.4592      2.00000
     13     -14.3561      2.00000
     14     -14.2638      2.00000
     15     -14.2062      2.00000
     16     -13.6794      2.00000
     17     -13.4219      2.00000
     18     -13.4074      2.00000
     19     -11.4013      2.00000
     20     -11.1662      2.00000
     21     -10.9472      2.00000
     22     -10.6226      2.00000
     23     -10.3731      2.00000
     24     -10.1124      2.00000
     25      -9.8895      2.00000
     26      -9.7329      2.00000
     27      -9.2712      2.00000
     28      -9.1066      2.00000
     29      -8.9818      2.00000
     30      -8.1982      2.00000
     31      -6.9163      2.00000
     32      -6.6829      2.00000
     33      -6.4927      2.00000
     34      -6.4580      2.00000
     35      -6.3122      2.00000
     36      -6.1523      2.00000
     37      -6.0878      2.00000
     38      -5.9214      2.00000
     39      -5.8462      2.00000
     40      -5.6756      2.00000
     41      -5.6143      2.00000
     42      -5.4769      2.00000
     43      -5.4602      2.00000
     44      -5.4013      2.00000
     45      -5.3056      2.00000
     46      -5.1290      2.00000
     47      -5.0816      2.00000
     48      -4.9246      2.00000
     49      -4.9157      2.00000
     50      -4.8430      2.00000
     51      -4.6249      2.00000
     52      -4.5999      2.00000
     53      -4.5309      2.00000
     54      -4.5043      2.00000
     55      -4.4524      2.00000
     56      -4.4229      2.00000
     57      -4.2907      2.00000
     58      -4.1829      2.00000
     59      -4.1213      2.00000
     60      -3.9998      2.00000
     61      -3.9347      2.00000
     62      -3.9016      2.00000
     63      -3.7685      2.00000
     64      -3.7271      2.00000
     65      -3.5727      2.00000
     66      -3.5639      2.00000
     67      -3.4412      2.00000
     68      -3.3896      2.00000
     69      -3.2178      2.00000
     70      -3.1440      2.00000
     71      -3.0941      2.00000
     72      -3.0766      2.00000
     73      -2.9726      2.00000
     74      -2.8941      2.00000
     75      -2.8512      2.00000
     76      -2.7971      2.00000
     77      -2.7780      2.00000
     78      -2.6711      2.00000
     79      -2.5826      2.00000
     80      -2.5079      2.00000
     81      -2.0361      2.00364
     82      -1.9686      2.01320
     83      -1.7553      2.04846
     84      -1.7224      1.99334
     85      -1.1085     -0.00677
     86      -0.7164     -0.00000
     87      -0.6114     -0.00000
     88      -0.4561     -0.00000
     89      -0.3432     -0.00000
     90      -0.3021     -0.00000
     91      -0.2047     -0.00000
     92      -0.1197     -0.00000
     93       0.0215     -0.00000
     94       0.1004     -0.00000
     95       0.1550     -0.00000
     96       0.2976     -0.00000
     97       0.3155     -0.00000
     98       0.4116     -0.00000
     99       0.5746     -0.00000
    100       0.6230     -0.00000
    101       0.7153     -0.00000
    102       0.7796     -0.00000
    103       0.8420     -0.00000
    104       0.9184     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2364      2.00000
      2     -15.9866      2.00000
      3     -15.6371      2.00000
      4     -15.4752      2.00000
      5     -15.1749      2.00000
      6     -15.0912      2.00000
      7     -14.9562      2.00000
      8     -14.6191      2.00000
      9     -14.5910      2.00000
     10     -14.5398      2.00000
     11     -14.4284      2.00000
     12     -14.3489      2.00000
     13     -14.2739      2.00000
     14     -14.2538      2.00000
     15     -14.0117      2.00000
     16     -13.5165      2.00000
     17     -13.4090      2.00000
     18     -13.2798      2.00000
     19     -11.5442      2.00000
     20     -11.2826      2.00000
     21     -10.9996      2.00000
     22     -10.7164      2.00000
     23     -10.4760      2.00000
     24     -10.2849      2.00000
     25     -10.0831      2.00000
     26      -9.8323      2.00000
     27      -9.6918      2.00000
     28      -9.5192      2.00000
     29      -9.1892      2.00000
     30      -8.6286      2.00000
     31      -7.1005      2.00000
     32      -6.9329      2.00000
     33      -6.8639      2.00000
     34      -6.6709      2.00000
     35      -6.6124      2.00000
     36      -6.4591      2.00000
     37      -6.2678      2.00000
     38      -6.1852      2.00000
     39      -6.0785      2.00000
     40      -5.9762      2.00000
     41      -5.9137      2.00000
     42      -5.7957      2.00000
     43      -5.7663      2.00000
     44      -5.7392      2.00000
     45      -5.6485      2.00000
     46      -5.5087      2.00000
     47      -5.3882      2.00000
     48      -5.3272      2.00000
     49      -5.2784      2.00000
     50      -5.1345      2.00000
     51      -5.0736      2.00000
     52      -4.9873      2.00000
     53      -4.7714      2.00000
     54      -4.7292      2.00000
     55      -4.6656      2.00000
     56      -4.5528      2.00000
     57      -4.4929      2.00000
     58      -4.4257      2.00000
     59      -4.3042      2.00000
     60      -4.2332      2.00000
     61      -4.1347      2.00000
     62      -4.0504      2.00000
     63      -4.0129      2.00000
     64      -3.8487      2.00000
     65      -3.6491      2.00000
     66      -3.5726      2.00000
     67      -3.4412      2.00000
     68      -3.4010      2.00000
     69      -3.3809      2.00000
     70      -3.3538      2.00000
     71      -3.1992      2.00000
     72      -3.1393      2.00000
     73      -3.0643      2.00000
     74      -3.0047      2.00000
     75      -2.9854      2.00000
     76      -2.9270      2.00000
     77      -2.8952      2.00000
     78      -2.8372      2.00000
     79      -2.7236      2.00000
     80      -2.3928      2.00000
     81      -2.2478      2.00001
     82      -2.1365      2.00033
     83      -1.9185      2.02828
     84      -1.8917      2.03942
     85      -0.8707     -0.00001
     86      -0.5117     -0.00000
     87      -0.3967     -0.00000
     88      -0.2952     -0.00000
     89      -0.1173     -0.00000
     90      -0.0370     -0.00000
     91       0.0610     -0.00000
     92       0.1684     -0.00000
     93       0.3908     -0.00000
     94       0.4353     -0.00000
     95       0.5442     -0.00000
     96       0.5959     -0.00000
     97       0.6342     -0.00000
     98       0.7041     -0.00000
     99       0.8372     -0.00000
    100       0.8871     -0.00000
    101       0.9228     -0.00000
    102       0.9902     -0.00000
    103       1.0509     -0.00000
    104       1.1784     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8452      2.00000
      2     -15.5991      2.00000
      3     -15.2967      2.00000
      4     -15.1320      2.00000
      5     -14.8627      2.00000
      6     -14.7521      2.00000
      7     -14.7193      2.00000
      8     -14.6357      2.00000
      9     -14.4369      2.00000
     10     -14.3682      2.00000
     11     -14.2901      2.00000
     12     -14.2159      2.00000
     13     -14.1838      2.00000
     14     -14.1454      2.00000
     15     -13.7842      2.00000
     16     -13.5326      2.00000
     17     -13.3020      2.00000
     18     -13.0886      2.00000
     19     -11.6504      2.00000
     20     -11.3816      2.00000
     21     -11.1259      2.00000
     22     -10.9261      2.00000
     23     -10.6314      2.00000
     24     -10.5357      2.00000
     25     -10.4821      2.00000
     26     -10.3326      2.00000
     27     -10.1370      2.00000
     28     -10.0176      2.00000
     29      -9.5700      2.00000
     30      -9.2624      2.00000
     31      -7.4926      2.00000
     32      -7.3990      2.00000
     33      -7.2442      2.00000
     34      -7.1016      2.00000
     35      -6.4878      2.00000
     36      -6.4206      2.00000
     37      -6.3911      2.00000
     38      -6.3516      2.00000
     39      -6.2989      2.00000
     40      -6.2686      2.00000
     41      -6.2189      2.00000
     42      -6.1001      2.00000
     43      -5.9493      2.00000
     44      -5.8384      2.00000
     45      -5.7729      2.00000
     46      -5.6546      2.00000
     47      -5.5971      2.00000
     48      -5.4301      2.00000
     49      -5.3111      2.00000
     50      -5.3090      2.00000
     51      -5.1753      2.00000
     52      -5.0716      2.00000
     53      -4.9693      2.00000
     54      -4.9289      2.00000
     55      -4.8218      2.00000
     56      -4.7929      2.00000
     57      -4.6485      2.00000
     58      -4.6376      2.00000
     59      -4.5429      2.00000
     60      -4.4901      2.00000
     61      -4.3629      2.00000
     62      -4.2540      2.00000
     63      -3.9816      2.00000
     64      -3.9353      2.00000
     65      -3.8859      2.00000
     66      -3.8393      2.00000
     67      -3.7814      2.00000
     68      -3.6548      2.00000
     69      -3.5805      2.00000
     70      -3.5379      2.00000
     71      -3.4714      2.00000
     72      -3.3349      2.00000
     73      -3.2878      2.00000
     74      -3.2493      2.00000
     75      -3.1317      2.00000
     76      -3.0552      2.00000
     77      -3.0028      2.00000
     78      -2.9318      2.00000
     79      -2.8346      2.00000
     80      -2.6511      2.00000
     81      -2.5430      2.00000
     82      -2.2608      2.00001
     83      -2.1629      2.00016
     84      -1.9918      2.00876
     85      -0.5824     -0.00000
     86      -0.3935     -0.00000
     87      -0.3178     -0.00000
     88      -0.2656     -0.00000
     89      -0.0486     -0.00000
     90      -0.0182     -0.00000
     91       0.0978     -0.00000
     92       0.2179     -0.00000
     93       0.5104     -0.00000
     94       0.5702     -0.00000
     95       0.6748     -0.00000
     96       0.7759     -0.00000
     97       0.8310     -0.00000
     98       0.8627     -0.00000
     99       0.8857     -0.00000
    100       0.9373     -0.00000
    101       1.0599     -0.00000
    102       1.1124     -0.00000
    103       1.2062     -0.00000
    104       1.3271     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3731      2.00000
      2     -15.1326      2.00000
      3     -14.9526      2.00000
      4     -14.9230      2.00000
      5     -14.7791      2.00000
      6     -14.7440      2.00000
      7     -14.6867      2.00000
      8     -14.5601      2.00000
      9     -14.3146      2.00000
     10     -14.3004      2.00000
     11     -14.2128      2.00000
     12     -14.0911      2.00000
     13     -14.0334      2.00000
     14     -13.8834      2.00000
     15     -13.8160      2.00000
     16     -13.7088      2.00000
     17     -13.1648      2.00000
     18     -12.9250      2.00000
     19     -11.4979      2.00000
     20     -11.2999      2.00000
     21     -11.1839      2.00000
     22     -11.1173      2.00000
     23     -11.0081      2.00000
     24     -10.9802      2.00000
     25     -10.8704      2.00000
     26     -10.7298      2.00000
     27     -10.4073      2.00000
     28     -10.1800      2.00000
     29      -9.9418      2.00000
     30      -9.8878      2.00000
     31      -7.6667      2.00000
     32      -7.6452      2.00000
     33      -7.3735      2.00000
     34      -7.3386      2.00000
     35      -6.5590      2.00000
     36      -6.5324      2.00000
     37      -6.4858      2.00000
     38      -6.3632      2.00000
     39      -6.3049      2.00000
     40      -6.2390      2.00000
     41      -6.1880      2.00000
     42      -6.0542      2.00000
     43      -6.0154      2.00000
     44      -5.8731      2.00000
     45      -5.8312      2.00000
     46      -5.7457      2.00000
     47      -5.5408      2.00000
     48      -5.4911      2.00000
     49      -5.3736      2.00000
     50      -5.2604      2.00000
     51      -5.1987      2.00000
     52      -5.1664      2.00000
     53      -5.0944      2.00000
     54      -5.0588      2.00000
     55      -4.9574      2.00000
     56      -4.9153      2.00000
     57      -4.8581      2.00000
     58      -4.7803      2.00000
     59      -4.6859      2.00000
     60      -4.5660      2.00000
     61      -4.5457      2.00000
     62      -4.3597      2.00000
     63      -4.2259      2.00000
     64      -4.1520      2.00000
     65      -3.9843      2.00000
     66      -3.9485      2.00000
     67      -3.8629      2.00000
     68      -3.7966      2.00000
     69      -3.7392      2.00000
     70      -3.6338      2.00000
     71      -3.6145      2.00000
     72      -3.5910      2.00000
     73      -3.5435      2.00000
     74      -3.4936      2.00000
     75      -3.1720      2.00000
     76      -3.0792      2.00000
     77      -2.9974      2.00000
     78      -2.9576      2.00000
     79      -2.8690      2.00000
     80      -2.8490      2.00000
     81      -2.7041      2.00000
     82      -2.5510      2.00000
     83      -2.1621      2.00016
     84      -1.9946      2.00831
     85      -0.4351     -0.00000
     86      -0.2957     -0.00000
     87      -0.2228     -0.00000
     88      -0.0734     -0.00000
     89      -0.0283     -0.00000
     90       0.1782     -0.00000
     91       0.2286     -0.00000
     92       0.2798     -0.00000
     93       0.4631     -0.00000
     94       0.5593     -0.00000
     95       0.6397     -0.00000
     96       0.6880     -0.00000
     97       0.7397     -0.00000
     98       0.8008     -0.00000
     99       0.8547     -0.00000
    100       0.8768     -0.00000
    101       0.9730     -0.00000
    102       1.0745     -0.00000
    103       1.1673     -0.00000
    104       1.1959     -0.00000


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


 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
 42.402 -71.810  -0.000  -0.023  -0.057  -0.000  -0.036  -0.091
-71.810 124.111   0.000   0.038   0.095   0.000   0.060   0.152
 -0.000   0.000   9.656   0.000   0.000  15.387   0.000   0.000
 -0.023   0.038   0.000   9.654  -0.002   0.000  15.385  -0.003
 -0.057   0.095   0.000  -0.002   9.651   0.000  -0.003  15.379
 -0.000   0.000  15.387   0.000   0.000  24.529   0.000   0.000
 -0.036   0.060   0.000  15.385  -0.003   0.000  24.525  -0.004
 -0.091   0.152   0.000  -0.003  15.379   0.000  -0.004  24.517
  0.000  -0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.002   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.002   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.011  -0.023   0.000   0.102   0.254   0.000  -0.023  -0.062   0.000   0.000  -0.001   0.024   0.011
 -0.023   0.013   0.000  -0.043  -0.100   0.000   0.012   0.026   0.000   0.000   0.001  -0.004  -0.003
  0.000   0.000   2.433   0.000   0.000  -0.717   0.000   0.000  -0.072   0.017   0.000   0.000   0.000
  0.102  -0.043   0.000   2.656   0.347   0.000  -0.804  -0.118   0.000   0.000  -0.036  -0.134  -0.068
  0.254  -0.100   0.000   0.347   2.869   0.000  -0.117  -0.833   0.000   0.000   0.018  -0.107  -0.096
  0.000   0.000  -0.717   0.000   0.000   0.232   0.000   0.000   0.021  -0.005   0.000   0.000   0.000
 -0.023   0.012   0.000  -0.804  -0.117   0.000   0.267   0.045   0.000   0.000   0.011   0.042   0.021
 -0.062   0.026   0.000  -0.118  -0.833   0.000   0.045   0.272   0.000   0.000  -0.006   0.036   0.031
  0.000   0.000  -0.072   0.000   0.000   0.021   0.000   0.000   0.022  -0.015   0.000   0.000   0.000
  0.000   0.000   0.017   0.000   0.000  -0.005   0.000   0.000  -0.015   0.034   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.036   0.018   0.000   0.011  -0.006   0.000   0.000   0.011   0.001  -0.000
  0.024  -0.004   0.000  -0.134  -0.107   0.000   0.042   0.036   0.000   0.000   0.001   0.033   0.015
  0.011  -0.003   0.000  -0.068  -0.096   0.000   0.021   0.031   0.000   0.000  -0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0976: real time      0.0985
    FORLOC:  cpu time      0.0036: real time      0.0037
    FORNL :  cpu time      0.4742: real time      0.4744
    STRESS:  cpu time      0.9115: real time      0.9121
    FORCOR:  cpu time      0.0348: real time      0.0348
    FORHAR:  cpu time      0.0110: real time      0.0110
    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    22.18944    22.18944    22.18944
  Ewald   15209.21380 19463.95889-19626.60026    -0.00000    -0.00000   223.44863
  Hartree 16849.23122 20583.31332-16336.42804     0.00000    -0.00000   351.22888
  E(xc)    -614.32360  -613.34752  -618.48508    -0.00000     0.00000    -1.67518
  Local  -35076.60162-43046.41432 32924.34836     0.00000    -0.00000  -583.94270
  n-local  2287.19618  2289.48127  2310.19280     0.00000     0.00000     8.95322
  augment  -522.28915  -519.65427  -527.75165     0.00000     0.00000    -2.67865
  Kinetic  1844.86113  1816.52486  1849.97918     0.00000     0.00000     4.74627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.52259    -3.94831    -2.55523     0.00000     0.00000     0.08048
  in kB      -0.35697    -2.69700    -1.74542     0.00000     0.00000     0.05497
  external pressure =       -1.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.313E+02 0.495E-13 -.186E+03   0.405E+02 -.154E-13 0.190E+03   -.922E+01 -.884E-24 -.369E+01   -.816E-02 0.236E-14 0.156E-02
   -.592E+02 0.524E-12 0.878E+02   0.612E+02 0.104E-13 -.980E+02   -.199E+01 0.263E-23 0.102E+02   -.207E-03 -.369E-14 -.534E-02
   0.823E+02 0.450E-12 0.344E+03   -.803E+02 -.557E-14 -.354E+03   -.224E+01 -.289E-23 0.108E+02   -.477E-03 -.543E-15 0.352E-03
   0.250E+02 0.128E-11 0.182E+03   -.343E+02 0.344E-14 -.186E+03   0.932E+01 0.105E-23 0.368E+01   0.256E-02 -.180E-14 -.299E-02
   -.780E+02 0.677E-13 -.331E+03   0.754E+02 0.244E-14 0.342E+03   0.264E+01 -.659E-24 -.104E+02   0.334E-03 0.104E-13 -.385E-02
   0.606E+02 0.184E-14 -.946E+02   -.627E+02 -.734E-14 0.105E+03   0.219E+01 0.797E-24 -.108E+02   0.220E-02 -.144E-14 0.550E-02
   0.176E+03 0.164E-12 -.214E+03   -.179E+03 -.445E-15 0.202E+03   0.359E+01 -.307E-23 0.117E+02   -.824E-02 0.163E-14 0.114E-01
   -.187E+02 0.295E-13 -.349E+03   0.266E+02 -.962E-14 0.359E+03   -.783E+01 -.454E-23 -.932E+01   -.658E-02 -.659E-14 0.211E-02
   0.485E+02 -.854E-13 0.149E+02   -.405E+02 -.374E-14 -.685E+01   -.840E+01 -.426E-23 -.777E+01   -.198E-02 -.232E-14 0.282E-02
   -.188E+03 0.119E-12 0.204E+03   0.192E+03 -.698E-14 -.194E+03   -.416E+01 0.838E-24 -.113E+02   -.460E-03 0.678E-14 -.100E-01
   -.328E+02 0.260E-12 -.175E+02   0.240E+02 -.557E-14 0.100E+02   0.873E+01 -.161E-22 0.755E+01   0.411E-02 -.826E-14 -.334E-02
   0.989E+01 -.296E-12 0.361E+03   -.163E+02 -.610E-14 -.371E+03   0.701E+01 -.328E-23 0.968E+01   0.317E-02 -.123E-14 -.512E-03
   0.220E+03 0.190E-12 -.432E+03   -.223E+03 0.368E-14 0.437E+03   0.222E+01 0.269E-26 -.473E+01   -.907E-02 -.618E-14 0.434E-02
   0.137E+03 -.257E-12 -.322E+02   -.141E+03 -.355E-14 0.310E+02   0.381E+01 -.119E-24 0.110E+01   -.236E-02 0.122E-13 0.348E-02
   0.486E+02 -.311E-12 -.396E+03   -.537E+02 0.705E-14 0.396E+03   0.507E+01 -.280E-23 0.209E-01   -.657E-02 0.250E-13 0.602E-02
   0.177E+03 -.433E-12 0.214E+03   -.181E+03 0.174E-14 -.217E+03   0.487E+01 -.390E-23 0.233E+01   -.984E-03 0.147E-13 0.138E-02
   -.419E+02 0.465E-12 -.395E+03   0.410E+02 -.474E-14 0.399E+03   0.890E+00 -.764E-23 -.406E+01   0.499E-02 0.120E-13 -.747E-02
   0.758E+02 -.117E-11 -.850E+02   -.767E+02 -.414E-15 0.887E+02   0.997E+00 0.124E-23 -.396E+01   -.112E-02 0.328E-14 0.332E-02
   -.222E+03 -.823E-12 0.436E+03   0.224E+03 0.105E-13 -.441E+03   -.150E+01 -.311E-23 0.554E+01   -.122E-02 -.667E-14 -.386E-02
   -.143E+03 -.444E-12 0.226E+02   0.146E+03 0.118E-13 -.216E+02   -.367E+01 0.446E-23 -.101E+01   -.125E-01 0.121E-15 -.525E-02
   -.163E+03 0.155E-12 -.218E+03   0.168E+03 0.472E-14 0.221E+03   -.471E+01 0.180E-23 -.245E+01   0.879E-02 -.101E-14 -.528E-02
   -.516E+02 -.921E-14 0.388E+03   0.564E+02 0.947E-14 -.387E+03   -.531E+01 -.160E-23 -.970E+00   0.755E-02 0.575E-15 0.815E-03
   -.705E+02 0.219E-14 0.960E+02   0.714E+02 -.866E-14 -.100E+03   -.876E+00 -.416E-24 0.403E+01   0.470E-02 0.158E-13 -.123E-01
   0.412E+02 0.276E-13 0.395E+03   -.402E+02 0.426E-14 -.398E+03   -.111E+01 0.276E-23 0.388E+01   0.115E-02 0.177E-14 -.625E-03
   -.179E+03 0.215E-11 -.393E+03   0.182E+03 -.348E-14 0.397E+03   -.338E+01 0.464E-23 -.333E+01   0.114E-01 -.571E-13 -.907E-02
   0.374E+02 0.147E-12 -.279E+02   -.338E+02 0.552E-14 0.311E+02   -.369E+01 -.138E-23 -.328E+01   0.404E-02 0.230E-14 0.748E-02
   -.604E+02 0.537E-13 0.437E+03   0.597E+02 -.789E-14 -.441E+03   0.803E+00 -.597E-23 0.489E+01   0.408E-02 0.350E-14 -.386E-02
   -.425E+02 -.245E-13 0.299E+02   0.392E+02 0.517E-14 -.335E+02   0.323E+01 0.661E-24 0.355E+01   0.246E-02 0.881E-14 -.259E-02
   0.189E+03 -.116E-12 0.399E+03   -.193E+03 0.386E-14 -.403E+03   0.364E+01 -.239E-23 0.307E+01   -.214E-02 0.185E-14 0.108E-02
   0.528E+02 0.247E-12 -.439E+03   -.516E+02 -.383E-15 0.444E+03   -.125E+01 0.630E-24 -.480E+01   -.174E-01 -.674E-14 0.806E-02
 -----------------------------------------------------------------------------------------------
   0.339E+00 0.241E-11 -.159E+00   0.114E-12 -.586E-14 -.114E-12   -.322E+00 -.435E-22 0.178E+00   -.179E-01 0.195E-13 -.167E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.65078     -0.00000      5.99995        -0.027235      0.000000      0.012502
     14.00586      1.92970      5.74462         0.031480     -0.000000     -0.043285
     23.95766      1.92970      0.31466        -0.293651     -0.000000      0.324824
      6.74924      1.92970      2.66556         0.028406     -0.000000      0.043234
     16.37618      0.00000      8.24276         0.020919      0.000000     -0.007660
      0.46960      0.00000      2.95473         0.149581      0.000000     -0.257602
      4.12444      1.92970      6.62742         0.081571     -0.000000     -0.044268
     11.58233     -0.00000      8.33458         0.051851      0.000000      0.024306
     21.58880      0.00000      2.99462        -0.347589      0.000000      0.253177
     10.28747      0.00000      2.14245        -0.014222      0.000000     -0.756002
     18.80427      1.92970      5.59552        -0.053896      0.000000     -0.009082
      2.83872      1.92970      0.27477         0.629118      0.000000      0.322006
      3.38370     -0.00000      8.07299        -0.028916      0.000000      0.044704
      5.70515      0.00000      4.50390        -0.021566      0.000000     -0.055326
      9.95999      1.92970      8.17096         0.009508      0.000000     -0.023795
     19.93103      1.92970      2.66013         0.188226      0.000000      0.007149
     14.22510      1.92970      8.17109        -0.012238     -0.000000     -0.003635
     24.11857      1.92970      2.79232         0.068807     -0.000000     -0.241615
     10.91180      1.92970      0.57055        -0.028510     -0.000000      0.590968
      8.70276      1.92970      4.17122        -0.016867      0.000000      0.066895
     20.41761      0.00000      5.97368         0.035791      0.000000      0.011488
      4.49623      0.00000      0.60926        -0.512426      0.000000     -0.254924
     16.13463      0.00000      5.80141         0.012120      0.000000      0.013078
      0.30895      0.00000      0.47684        -0.051228      0.000000      0.267463
     18.21967      1.92970      8.11287         0.024795     -0.000000     -0.040301
      2.34131      1.92970      2.75597        -0.101412      0.000000     -0.043452
      7.93714      0.00000      1.20531         0.117591      0.000000      0.150363
     12.11633      0.00000      5.87069        -0.002097      0.000000      0.031779
     22.08595      0.00000      0.51342         0.148789      0.000000     -0.335946
      6.48837      1.92970      7.50346        -0.086699      0.000000     -0.047043
 -----------------------------------------------------------------------------------
    total drift:                               -0.001552      0.000000      0.003180


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.23647049 eV

  energy  without entropy=     -130.25638375  energy(sigma->0) =     -130.24310825
 
 d Force = 0.1140590E-02[ 0.542E-04, 0.223E-02]  d Energy = 0.1106917E-02 0.337E-04
 d Force = 0.5038123E+01[ 0.502E+01, 0.506E+01]  d Ewald  = 0.5038121E+01 0.244E-05


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


    POTLOK:  cpu time      0.0354: real time      0.0354


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


 stress matrix after NEB project (eV)
     -0.52259      0.00000      0.08048
      0.00000     -3.94831      0.00000
      0.08048      0.00000     -2.55523
  FORCES: max atom, RMS     0.098639    0.039069
  FORCE total and by dimension    0.213992    0.086699
  Stress total and by dimension    4.733329    3.948309


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


    WAVPRE:  cpu time      0.0090: real time      0.0189
    FEWALD:  cpu time      0.0005: real time      0.0008
    ORTHCH:  cpu time      0.1482: real time      0.1483
     LOOP+:  cpu time     13.9102: real time     13.9915


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


    POTLOK:  cpu time      0.0333: real time      0.0341
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6695: real time      1.6812
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0925: real time      0.0973
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7986: real time      1.8159

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.1465336E-02  (-0.6245305E-01)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6655974 magnetization 

 Broyden mixing:
  rms(total) = 0.49178E-01    rms(broyden)= 0.49176E-01
  rms(prec ) = 0.49482E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15044.00994489
  -Hartree energ DENC   =    -21093.49377309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51983331
  PAW double counting   =     12699.92747156   -11997.49330254
  entropy T*S    EENTRO =         0.01983330
  eigenvalues    EBANDS =     -1258.04004652
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23501337 eV

  energy without entropy =     -130.25484667  energy(sigma->0) =     -130.24162447


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




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


    POTLOK:  cpu time      0.0454: real time      0.0457
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9173: real time      1.9653
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0971: real time      0.0971
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0637: real time      2.1121

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.4311656E-02  (-0.4979530E-02)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6667146 magnetization 

 Broyden mixing:
  rms(total) = 0.20192E-01    rms(broyden)= 0.20190E-01
  rms(prec ) = 0.20635E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7268
  0.7268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15044.00994489
  -Hartree energ DENC   =    -21093.51621941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.52038810
  PAW double counting   =     12702.14594944   -11999.71123687
  entropy T*S    EENTRO =         0.01977370
  eigenvalues    EBANDS =     -1258.02184102
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23932503 eV

  energy without entropy =     -130.25909873  energy(sigma->0) =     -130.24591626


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0344: real time      0.0466
    SETDIJ:  cpu time      0.0019: real time      0.0020
     EDDAV:  cpu time      1.9761: real time      1.9835
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0947: real time      0.0964
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1086: real time      2.1298

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1967098E-03  (-0.1122856E-03)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6666005 magnetization 

 Broyden mixing:
  rms(total) = 0.13992E-01    rms(broyden)= 0.13992E-01
  rms(prec ) = 0.14211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  0.7627  0.7627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15044.00994489
  -Hartree energ DENC   =    -21093.49528049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51957507
  PAW double counting   =     12700.70204376   -11998.26716567
  entropy T*S    EENTRO =         0.01954220
  eigenvalues    EBANDS =     -1258.04333028
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23912832 eV

  energy without entropy =     -130.25867052  energy(sigma->0) =     -130.24564238


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0339: real time      0.0449
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9151: real time      1.9169
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0953: real time      0.0985
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0476: real time      2.0637

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.5773856E-04  (-0.3000868E-04)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6666102 magnetization 

 Broyden mixing:
  rms(total) = 0.94507E-02    rms(broyden)= 0.94507E-02
  rms(prec ) = 0.95639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9766
  0.7298  1.1001  1.1001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15044.00994489
  -Hartree energ DENC   =    -21093.48470440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51935419
  PAW double counting   =     12699.96869594   -11997.53360524
  entropy T*S    EENTRO =         0.01945519
  eigenvalues    EBANDS =     -1258.05419510
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23907058 eV

  energy without entropy =     -130.25852577  energy(sigma->0) =     -130.24555564


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0335: real time      0.0460
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.8917: real time      1.8935
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0965: real time      0.0979
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0250: real time      2.0408

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.2400083E-04  (-0.5883530E-05)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6666950 magnetization 

 Broyden mixing:
  rms(total) = 0.58277E-02    rms(broyden)= 0.58277E-02
  rms(prec ) = 0.58972E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1774
  2.0080  1.0972  0.8022  0.8022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15044.00994489
  -Hartree energ DENC   =    -21093.47571869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51942383
  PAW double counting   =     12699.01821796   -11996.58289740
  entropy T*S    EENTRO =         0.01937472
  eigenvalues    EBANDS =     -1258.06323656
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23904658 eV

  energy without entropy =     -130.25842130  energy(sigma->0) =     -130.24550482


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0345: real time      0.0463
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9435: real time      1.9451
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9806: real time      1.9940

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.8022716E-05  (-0.7185395E-05)
 number of electron     167.9999932 magnetization 
 augmentation part      -24.6666950 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15044.00994489
  -Hartree energ DENC   =    -21093.46094194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51936083
  PAW double counting   =     12697.71625237   -11995.28065727
  entropy T*S    EENTRO =         0.01922658
  eigenvalues    EBANDS =     -1258.07819469
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23903855 eV

  energy without entropy =     -130.25826513  energy(sigma->0) =     -130.24544741


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5852       2 -95.4434       3 -95.6708       4 -94.5683       5 -95.4046
       6 -95.6718       7 -94.4229       8 -95.2940       9 -95.4337      10 -94.4323
      11 -95.4030      12 -95.4548      13 -92.2167      14 -92.5202      15 -93.1256
      16 -93.3294      17 -93.3644      18 -93.6704      19 -92.0994      20 -92.5782
      21 -93.3272      22 -93.1723      23 -93.4155      24 -93.6911      25 -93.4383
      26 -93.6997      27 -92.6613      28 -93.5412      29 -93.5861      30 -92.6638
 
 
 
 E-fermi :  -1.5676     XC(G=0):  -3.5704     alpha+bet : -3.4022

 Fermi energy:        -1.5676287597

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5679      2.00000
      2     -16.3244      2.00000
      3     -15.9469      2.00000
      4     -15.7873      2.00000
      5     -15.5073      2.00000
      6     -15.3855      2.00000
      7     -15.2122      2.00000
      8     -14.8925      2.00000
      9     -14.8467      2.00000
     10     -14.6803      2.00000
     11     -14.5698      2.00000
     12     -14.4940      2.00000
     13     -14.3892      2.00000
     14     -14.2829      2.00000
     15     -14.2773      2.00000
     16     -13.7486      2.00000
     17     -13.4633      2.00000
     18     -13.4349      2.00000
     19     -11.3400      2.00000
     20     -11.1287      2.00000
     21     -10.9364      2.00000
     22     -10.6085      2.00000
     23     -10.3438      2.00000
     24     -10.0647      2.00000
     25      -9.8501      2.00000
     26      -9.7040      2.00000
     27      -9.1314      2.00000
     28      -8.9811      2.00000
     29      -8.9311      2.00000
     30      -8.0633      2.00000
     31      -6.9727      2.00000
     32      -6.7375      2.00000
     33      -6.4957      2.00000
     34      -6.2595      2.00000
     35      -6.1543      2.00000
     36      -6.0548      2.00000
     37      -5.9215      2.00000
     38      -5.7429      2.00000
     39      -5.5254      2.00000
     40      -5.4658      2.00000
     41      -5.4345      2.00000
     42      -5.3051      2.00000
     43      -5.1882      2.00000
     44      -5.1463      2.00000
     45      -5.0596      2.00000
     46      -4.9072      2.00000
     47      -4.8656      2.00000
     48      -4.7132      2.00000
     49      -4.6978      2.00000
     50      -4.6309      2.00000
     51      -4.5563      2.00000
     52      -4.4368      2.00000
     53      -4.4097      2.00000
     54      -4.3376      2.00000
     55      -4.3342      2.00000
     56      -4.2250      2.00000
     57      -4.2147      2.00000
     58      -3.9938      2.00000
     59      -3.9189      2.00000
     60      -3.8704      2.00000
     61      -3.7536      2.00000
     62      -3.7265      2.00000
     63      -3.6907      2.00000
     64      -3.6450      2.00000
     65      -3.5746      2.00000
     66      -3.5362      2.00000
     67      -3.4092      2.00000
     68      -3.3622      2.00000
     69      -3.3262      2.00000
     70      -3.2409      2.00000
     71      -3.1883      2.00000
     72      -3.0967      2.00000
     73      -2.9852      2.00000
     74      -2.8840      2.00000
     75      -2.8568      2.00000
     76      -2.6952      2.00000
     77      -2.6810      2.00000
     78      -2.6340      2.00000
     79      -2.5546      2.00000
     80      -2.5207      2.00000
     81      -2.3049      2.00000
     82      -2.0677      2.00231
     83      -1.7547      2.03406
     84      -1.6667      1.73505
     85      -1.2140     -0.03137
     86      -1.1656     -0.01547
     87      -0.9109     -0.00004
     88      -0.8141     -0.00000
     89      -0.6057     -0.00000
     90      -0.5396     -0.00000
     91      -0.4375     -0.00000
     92      -0.2199     -0.00000
     93      -0.1147     -0.00000
     94      -0.0204     -0.00000
     95       0.1834     -0.00000
     96       0.1847     -0.00000
     97       0.2136     -0.00000
     98       0.3669     -0.00000
     99       0.4097     -0.00000
    100       0.5186     -0.00000
    101       0.5509     -0.00000
    102       0.6913     -0.00000
    103       0.8197     -0.00000
    104       0.8958     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4812      2.00000
      2     -16.2383      2.00000
      3     -15.8648      2.00000
      4     -15.7060      2.00000
      5     -15.4222      2.00000
      6     -15.3084      2.00000
      7     -15.1417      2.00000
      8     -14.8148      2.00000
      9     -14.7807      2.00000
     10     -14.6153      2.00000
     11     -14.5484      2.00000
     12     -14.4540      2.00000
     13     -14.3526      2.00000
     14     -14.2663      2.00000
     15     -14.2107      2.00000
     16     -13.6828      2.00000
     17     -13.4245      2.00000
     18     -13.4152      2.00000
     19     -11.3939      2.00000
     20     -11.1707      2.00000
     21     -10.9425      2.00000
     22     -10.6257      2.00000
     23     -10.3806      2.00000
     24     -10.1108      2.00000
     25      -9.8902      2.00000
     26      -9.7355      2.00000
     27      -9.2659      2.00000
     28      -9.1083      2.00000
     29      -8.9923      2.00000
     30      -8.2038      2.00000
     31      -6.9098      2.00000
     32      -6.6821      2.00000
     33      -6.4860      2.00000
     34      -6.4553      2.00000
     35      -6.3131      2.00000
     36      -6.1483      2.00000
     37      -6.0826      2.00000
     38      -5.9234      2.00000
     39      -5.8469      2.00000
     40      -5.6700      2.00000
     41      -5.6119      2.00000
     42      -5.4777      2.00000
     43      -5.4563      2.00000
     44      -5.4026      2.00000
     45      -5.3040      2.00000
     46      -5.1238      2.00000
     47      -5.0831      2.00000
     48      -4.9235      2.00000
     49      -4.9202      2.00000
     50      -4.8388      2.00000
     51      -4.6206      2.00000
     52      -4.5930      2.00000
     53      -4.5259      2.00000
     54      -4.5016      2.00000
     55      -4.4539      2.00000
     56      -4.4238      2.00000
     57      -4.2950      2.00000
     58      -4.1802      2.00000
     59      -4.1232      2.00000
     60      -3.9965      2.00000
     61      -3.9375      2.00000
     62      -3.9076      2.00000
     63      -3.7646      2.00000
     64      -3.7243      2.00000
     65      -3.5767      2.00000
     66      -3.5715      2.00000
     67      -3.4369      2.00000
     68      -3.3855      2.00000
     69      -3.2196      2.00000
     70      -3.1411      2.00000
     71      -3.0933      2.00000
     72      -3.0752      2.00000
     73      -2.9715      2.00000
     74      -2.9005      2.00000
     75      -2.8525      2.00000
     76      -2.7953      2.00000
     77      -2.7760      2.00000
     78      -2.6702      2.00000
     79      -2.5867      2.00000
     80      -2.5144      2.00000
     81      -2.0424      2.00399
     82      -1.9737      2.01449
     83      -1.7658      2.04826
     84      -1.7308      1.98794
     85      -1.1009     -0.00471
     86      -0.7151     -0.00000
     87      -0.6083     -0.00000
     88      -0.4504     -0.00000
     89      -0.3460     -0.00000
     90      -0.2981     -0.00000
     91      -0.1984     -0.00000
     92      -0.1136     -0.00000
     93       0.0214     -0.00000
     94       0.1037     -0.00000
     95       0.1598     -0.00000
     96       0.2986     -0.00000
     97       0.3175     -0.00000
     98       0.4116     -0.00000
     99       0.5779     -0.00000
    100       0.6222     -0.00000
    101       0.7083     -0.00000
    102       0.7793     -0.00000
    103       0.8417     -0.00000
    104       0.9125     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2288      2.00000
      2     -15.9880      2.00000
      3     -15.6308      2.00000
      4     -15.4736      2.00000
      5     -15.1784      2.00000
      6     -15.0917      2.00000
      7     -14.9518      2.00000
      8     -14.6155      2.00000
      9     -14.5958      2.00000
     10     -14.5334      2.00000
     11     -14.4250      2.00000
     12     -14.3446      2.00000
     13     -14.2732      2.00000
     14     -14.2529      2.00000
     15     -14.0172      2.00000
     16     -13.5176      2.00000
     17     -13.4122      2.00000
     18     -13.2888      2.00000
     19     -11.5368      2.00000
     20     -11.2857      2.00000
     21     -10.9950      2.00000
     22     -10.7174      2.00000
     23     -10.4832      2.00000
     24     -10.2827      2.00000
     25     -10.0816      2.00000
     26      -9.8358      2.00000
     27      -9.6856      2.00000
     28      -9.5198      2.00000
     29      -9.1971      2.00000
     30      -8.6326      2.00000
     31      -7.0935      2.00000
     32      -6.9300      2.00000
     33      -6.8581      2.00000
     34      -6.6648      2.00000
     35      -6.6128      2.00000
     36      -6.4585      2.00000
     37      -6.2654      2.00000
     38      -6.1814      2.00000
     39      -6.0792      2.00000
     40      -5.9747      2.00000
     41      -5.9128      2.00000
     42      -5.7945      2.00000
     43      -5.7642      2.00000
     44      -5.7401      2.00000
     45      -5.6460      2.00000
     46      -5.5064      2.00000
     47      -5.3861      2.00000
     48      -5.3260      2.00000
     49      -5.2732      2.00000
     50      -5.1333      2.00000
     51      -5.0724      2.00000
     52      -4.9871      2.00000
     53      -4.7765      2.00000
     54      -4.7287      2.00000
     55      -4.6677      2.00000
     56      -4.5586      2.00000
     57      -4.4880      2.00000
     58      -4.4225      2.00000
     59      -4.3092      2.00000
     60      -4.2386      2.00000
     61      -4.1354      2.00000
     62      -4.0510      2.00000
     63      -4.0130      2.00000
     64      -3.8496      2.00000
     65      -3.6460      2.00000
     66      -3.5742      2.00000
     67      -3.4422      2.00000
     68      -3.3963      2.00000
     69      -3.3795      2.00000
     70      -3.3504      2.00000
     71      -3.2006      2.00000
     72      -3.1328      2.00000
     73      -3.0676      2.00000
     74      -3.0028      2.00000
     75      -2.9819      2.00000
     76      -2.9300      2.00000
     77      -2.8979      2.00000
     78      -2.8361      2.00000
     79      -2.7286      2.00000
     80      -2.3998      2.00000
     81      -2.2497      2.00002
     82      -2.1428      2.00037
     83      -1.9303      2.02787
     84      -1.8986      2.04109
     85      -0.8634     -0.00001
     86      -0.5091     -0.00000
     87      -0.3934     -0.00000
     88      -0.2932     -0.00000
     89      -0.1180     -0.00000
     90      -0.0360     -0.00000
     91       0.0634     -0.00000
     92       0.1662     -0.00000
     93       0.3935     -0.00000
     94       0.4373     -0.00000
     95       0.5485     -0.00000
     96       0.5976     -0.00000
     97       0.6333     -0.00000
     98       0.7043     -0.00000
     99       0.8363     -0.00000
    100       0.8874     -0.00000
    101       0.9244     -0.00000
    102       0.9866     -0.00000
    103       1.0471     -0.00000
    104       1.1776     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8376      2.00000
      2     -15.6009      2.00000
      3     -15.2899      2.00000
      4     -15.1317      2.00000
      5     -14.8589      2.00000
      6     -14.7577      2.00000
      7     -14.7172      2.00000
      8     -14.6283      2.00000
      9     -14.4353      2.00000
     10     -14.3685      2.00000
     11     -14.2943      2.00000
     12     -14.2107      2.00000
     13     -14.1819      2.00000
     14     -14.1457      2.00000
     15     -13.7922      2.00000
     16     -13.5365      2.00000
     17     -13.2988      2.00000
     18     -13.0997      2.00000
     19     -11.6429      2.00000
     20     -11.3819      2.00000
     21     -11.1213      2.00000
     22     -10.9238      2.00000
     23     -10.6279      2.00000
     24     -10.5421      2.00000
     25     -10.4785      2.00000
     26     -10.3257      2.00000
     27     -10.1370      2.00000
     28     -10.0206      2.00000
     29      -9.5754      2.00000
     30      -9.2661      2.00000
     31      -7.4854      2.00000
     32      -7.3919      2.00000
     33      -7.2446      2.00000
     34      -7.1026      2.00000
     35      -6.4832      2.00000
     36      -6.4192      2.00000
     37      -6.3909      2.00000
     38      -6.3469      2.00000
     39      -6.3016      2.00000
     40      -6.2699      2.00000
     41      -6.2154      2.00000
     42      -6.0990      2.00000
     43      -5.9435      2.00000
     44      -5.8366      2.00000
     45      -5.7684      2.00000
     46      -5.6541      2.00000
     47      -5.5912      2.00000
     48      -5.4311      2.00000
     49      -5.3116      2.00000
     50      -5.3105      2.00000
     51      -5.1805      2.00000
     52      -5.0746      2.00000
     53      -4.9702      2.00000
     54      -4.9264      2.00000
     55      -4.8191      2.00000
     56      -4.7973      2.00000
     57      -4.6438      2.00000
     58      -4.6406      2.00000
     59      -4.5454      2.00000
     60      -4.4912      2.00000
     61      -4.3646      2.00000
     62      -4.2542      2.00000
     63      -3.9886      2.00000
     64      -3.9348      2.00000
     65      -3.8843      2.00000
     66      -3.8388      2.00000
     67      -3.7822      2.00000
     68      -3.6561      2.00000
     69      -3.5821      2.00000
     70      -3.5348      2.00000
     71      -3.4709      2.00000
     72      -3.3350      2.00000
     73      -3.2842      2.00000
     74      -3.2468      2.00000
     75      -3.1271      2.00000
     76      -3.0514      2.00000
     77      -3.0058      2.00000
     78      -2.9310      2.00000
     79      -2.8393      2.00000
     80      -2.6572      2.00000
     81      -2.5471      2.00000
     82      -2.2659      2.00001
     83      -2.1699      2.00018
     84      -1.9996      2.00923
     85      -0.5759     -0.00000
     86      -0.3909     -0.00000
     87      -0.3141     -0.00000
     88      -0.2667     -0.00000
     89      -0.0512     -0.00000
     90      -0.0157     -0.00000
     91       0.1013     -0.00000
     92       0.2128     -0.00000
     93       0.5153     -0.00000
     94       0.5727     -0.00000
     95       0.6760     -0.00000
     96       0.7703     -0.00000
     97       0.8342     -0.00000
     98       0.8636     -0.00000
     99       0.8856     -0.00000
    100       0.9355     -0.00000
    101       1.0542     -0.00000
    102       1.1152     -0.00000
    103       1.2064     -0.00000
    104       1.3227     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3655      2.00000
      2     -15.1350      2.00000
      3     -14.9452      2.00000
      4     -14.9157      2.00000
      5     -14.7804      2.00000
      6     -14.7369      2.00000
      7     -14.6891      2.00000
      8     -14.5613      2.00000
      9     -14.3102      2.00000
     10     -14.3057      2.00000
     11     -14.2067      2.00000
     12     -14.0924      2.00000
     13     -14.0321      2.00000
     14     -13.8921      2.00000
     15     -13.8205      2.00000
     16     -13.7179      2.00000
     17     -13.1578      2.00000
     18     -12.9375      2.00000
     19     -11.4904      2.00000
     20     -11.2949      2.00000
     21     -11.1801      2.00000
     22     -11.1129      2.00000
     23     -11.0007      2.00000
     24     -10.9740      2.00000
     25     -10.8679      2.00000
     26     -10.7306      2.00000
     27     -10.4108      2.00000
     28     -10.1800      2.00000
     29      -9.9490      2.00000
     30      -9.8925      2.00000
     31      -7.6593      2.00000
     32      -7.6379      2.00000
     33      -7.3751      2.00000
     34      -7.3406      2.00000
     35      -6.5635      2.00000
     36      -6.5367      2.00000
     37      -6.4802      2.00000
     38      -6.3570      2.00000
     39      -6.3026      2.00000
     40      -6.2400      2.00000
     41      -6.1820      2.00000
     42      -6.0517      2.00000
     43      -6.0127      2.00000
     44      -5.8739      2.00000
     45      -5.8268      2.00000
     46      -5.7435      2.00000
     47      -5.5381      2.00000
     48      -5.4908      2.00000
     49      -5.3687      2.00000
     50      -5.2613      2.00000
     51      -5.1986      2.00000
     52      -5.1655      2.00000
     53      -5.0950      2.00000
     54      -5.0628      2.00000
     55      -4.9607      2.00000
     56      -4.9178      2.00000
     57      -4.8612      2.00000
     58      -4.7776      2.00000
     59      -4.6891      2.00000
     60      -4.5683      2.00000
     61      -4.5449      2.00000
     62      -4.3663      2.00000
     63      -4.2279      2.00000
     64      -4.1530      2.00000
     65      -3.9800      2.00000
     66      -3.9475      2.00000
     67      -3.8608      2.00000
     68      -3.7955      2.00000
     69      -3.7346      2.00000
     70      -3.6373      2.00000
     71      -3.6194      2.00000
     72      -3.5945      2.00000
     73      -3.5427      2.00000
     74      -3.4910      2.00000
     75      -3.1680      2.00000
     76      -3.0764      2.00000
     77      -2.9982      2.00000
     78      -2.9536      2.00000
     79      -2.8745      2.00000
     80      -2.8540      2.00000
     81      -2.7089      2.00000
     82      -2.5571      2.00000
     83      -2.1640      2.00021
     84      -2.0022      2.00880
     85      -0.4321     -0.00000
     86      -0.2904     -0.00000
     87      -0.2283     -0.00000
     88      -0.0690     -0.00000
     89      -0.0296     -0.00000
     90       0.1801     -0.00000
     91       0.2276     -0.00000
     92       0.2849     -0.00000
     93       0.4657     -0.00000
     94       0.5641     -0.00000
     95       0.6371     -0.00000
     96       0.6927     -0.00000
     97       0.7394     -0.00000
     98       0.8042     -0.00000
     99       0.8517     -0.00000
    100       0.8776     -0.00000
    101       0.9726     -0.00000
    102       1.0716     -0.00000
    103       1.1655     -0.00000
    104       1.1961     -0.00000


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


 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
 42.404 -71.813  -0.000  -0.023  -0.057  -0.000  -0.036  -0.091
-71.813 124.116   0.000   0.038   0.095   0.000   0.061   0.152
 -0.000   0.000   9.656   0.000   0.000  15.387   0.000   0.000
 -0.023   0.038   0.000   9.654  -0.002   0.000  15.385  -0.003
 -0.057   0.095   0.000  -0.002   9.651   0.000  -0.003  15.380
 -0.000   0.000  15.387   0.000   0.000  24.530   0.000   0.000
 -0.036   0.061   0.000  15.385  -0.003   0.000  24.526  -0.004
 -0.091   0.152   0.000  -0.003  15.380   0.000  -0.004  24.518
  0.000  -0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.002   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.002   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.011  -0.023   0.000   0.103   0.254   0.000  -0.023  -0.062   0.000   0.000  -0.001   0.024   0.011
 -0.023   0.013   0.000  -0.043  -0.099   0.000   0.012   0.026   0.000   0.000   0.001  -0.004  -0.003
  0.000   0.000   2.439   0.000   0.000  -0.720   0.000   0.000  -0.072   0.017   0.000   0.000   0.000
  0.103  -0.043   0.000   2.662   0.345   0.000  -0.807  -0.116   0.000   0.000  -0.037  -0.134  -0.068
  0.254  -0.099   0.000   0.345   2.866   0.000  -0.116  -0.832   0.000   0.000   0.018  -0.107  -0.096
  0.000   0.000  -0.720   0.000   0.000   0.233   0.000   0.000   0.021  -0.005   0.000   0.000   0.000
 -0.023   0.012   0.000  -0.807  -0.116   0.000   0.268   0.044   0.000   0.000   0.011   0.042   0.021
 -0.062   0.026   0.000  -0.116  -0.832   0.000   0.044   0.271   0.000   0.000  -0.006   0.036   0.031
  0.000   0.000  -0.072   0.000   0.000   0.021   0.000   0.000   0.022  -0.015   0.000   0.000   0.000
  0.000   0.000   0.017   0.000   0.000  -0.005   0.000   0.000  -0.015   0.035   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.037   0.018   0.000   0.011  -0.006   0.000   0.000   0.011   0.001  -0.000
  0.024  -0.004   0.000  -0.134  -0.107   0.000   0.042   0.036   0.000   0.000   0.001   0.033   0.015
  0.011  -0.003   0.000  -0.068  -0.096   0.000   0.021   0.031   0.000   0.000  -0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0985: real time      0.0985
    FORLOC:  cpu time      0.0037: real time      0.0037
    FORNL :  cpu time      0.4731: real time      0.4734
    STRESS:  cpu time      0.9124: real time      0.9126
    FORCOR:  cpu time      0.0347: real time      0.0347
    FORHAR:  cpu time      0.0110: real time      0.0109
    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    22.18944    22.18944    22.18944
  Ewald   15214.79981 19460.19850-19631.00548     0.00000    -0.00000   215.39431
  Hartree 16854.93576 20580.52249-16341.98816     0.00000    -0.00000   343.90449
  E(xc)    -614.31481  -613.33056  -618.48146    -0.00000     0.00000    -1.68221
  Local  -35087.93817-43039.88381 32934.44252     0.00000    -0.00000  -568.54888
  n-local  2287.17446  2289.31401  2310.26756    -0.00000     0.00000     9.00447
  augment  -522.29129  -519.64967  -527.74331     0.00000    -0.00000    -2.68526
  Kinetic  1844.90505  1816.56553  1849.76002     0.00000     0.00000     4.71765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.53975    -4.07406    -2.55886     0.00000     0.00000     0.10456
  in kB      -0.36869    -2.78289    -1.74790     0.00000     0.00000     0.07142
  external pressure =       -1.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.316E+02 0.474E-13 -.187E+03   0.408E+02 -.297E-14 0.191E+03   -.921E+01 0.324E-23 -.374E+01   -.705E-02 -.144E-13 -.790E-04
   -.587E+02 -.109E-11 0.882E+02   0.607E+02 0.833E-14 -.984E+02   -.197E+01 -.550E-24 0.102E+02   0.172E-02 0.152E-13 -.477E-02
   0.823E+02 0.441E-12 0.344E+03   -.803E+02 -.626E-14 -.354E+03   -.224E+01 0.744E-24 0.108E+02   0.626E-03 -.147E-14 0.737E-03
   0.243E+02 0.878E-12 0.182E+03   -.336E+02 0.499E-14 -.186E+03   0.930E+01 0.213E-25 0.371E+01   0.688E-03 -.263E-14 -.288E-03
   -.778E+02 -.126E-12 -.331E+03   0.752E+02 0.134E-13 0.341E+03   0.263E+01 -.419E-26 -.104E+02   0.711E-03 -.138E-13 -.414E-02
   0.606E+02 -.212E-12 -.944E+02   -.626E+02 -.759E-14 0.105E+03   0.218E+01 -.465E-24 -.108E+02   0.260E-02 -.736E-15 0.296E-02
   0.176E+03 -.192E-12 -.213E+03   -.179E+03 -.538E-14 0.202E+03   0.358E+01 -.126E-23 0.117E+02   -.766E-03 0.163E-14 0.333E-02
   -.187E+02 -.201E-12 -.350E+03   0.266E+02 -.935E-14 0.359E+03   -.782E+01 0.124E-23 -.934E+01   -.280E-02 0.996E-15 0.227E-02
   0.485E+02 -.423E-13 0.152E+02   -.405E+02 -.722E-14 -.723E+01   -.841E+01 0.310E-23 -.774E+01   -.114E-02 -.432E-14 0.232E-02
   -.187E+03 0.119E-12 0.204E+03   0.192E+03 -.974E-14 -.193E+03   -.413E+01 -.302E-24 -.113E+02   0.266E-04 0.624E-14 -.764E-02
   -.324E+02 -.317E-11 -.177E+02   0.236E+02 -.964E-14 0.101E+02   0.875E+01 -.456E-23 0.752E+01   -.161E-03 0.101E-13 -.108E-02
   0.976E+01 -.458E-12 0.362E+03   -.161E+02 -.854E-14 -.371E+03   0.701E+01 0.263E-24 0.969E+01   0.250E-02 -.253E-14 0.800E-03
   0.220E+03 -.231E-12 -.432E+03   -.222E+03 0.182E-14 0.437E+03   0.222E+01 -.291E-24 -.478E+01   0.121E-02 0.228E-14 0.113E-02
   0.137E+03 0.704E-13 -.319E+02   -.141E+03 -.344E-14 0.307E+02   0.380E+01 0.350E-23 0.112E+01   -.241E-02 -.176E-13 0.476E-03
   0.487E+02 0.452E-12 -.396E+03   -.538E+02 0.756E-14 0.396E+03   0.508E+01 0.474E-23 0.432E-01   -.432E-02 -.186E-13 0.372E-02
   0.177E+03 -.516E-12 0.215E+03   -.182E+03 0.246E-15 -.217E+03   0.486E+01 0.138E-23 0.233E+01   -.129E-02 0.281E-13 0.234E-02
   -.418E+02 -.297E-12 -.394E+03   0.409E+02 -.427E-14 0.398E+03   0.889E+00 -.558E-23 -.406E+01   -.127E-03 0.662E-13 -.262E-02
   0.757E+02 -.115E-11 -.848E+02   -.766E+02 0.422E-15 0.885E+02   0.998E+00 -.176E-24 -.396E+01   0.839E-05 0.645E-14 0.141E-02
   -.222E+03 -.873E-12 0.436E+03   0.224E+03 0.113E-13 -.441E+03   -.150E+01 -.991E-25 0.555E+01   -.263E-03 -.209E-13 -.378E-02
   -.143E+03 -.110E-11 0.217E+02   0.147E+03 -.412E-14 -.206E+02   -.365E+01 0.126E-23 -.103E+01   -.771E-02 0.634E-14 -.208E-02
   -.162E+03 -.729E-13 -.219E+03   0.167E+03 0.905E-14 0.221E+03   -.473E+01 0.604E-23 -.246E+01   0.320E-02 -.107E-13 -.667E-03
   -.518E+02 0.112E-13 0.388E+03   0.566E+02 0.103E-13 -.388E+03   -.531E+01 -.292E-23 -.970E+00   0.570E-02 0.140E-13 0.277E-02
   -.698E+02 0.113E-13 0.964E+02   0.707E+02 -.570E-14 -.100E+03   -.885E+00 -.159E-23 0.403E+01   0.204E-02 -.204E-13 -.614E-02
   0.412E+02 0.414E-13 0.395E+03   -.401E+02 0.483E-14 -.398E+03   -.110E+01 -.150E-23 0.388E+01   0.135E-02 -.220E-14 0.482E-03
   -.178E+03 0.190E-11 -.393E+03   0.182E+03 -.677E-14 0.397E+03   -.339E+01 0.171E-23 -.333E+01   0.523E-02 0.340E-13 -.562E-02
   0.373E+02 0.144E-12 -.276E+02   -.337E+02 0.101E-13 0.308E+02   -.369E+01 -.349E-24 -.328E+01   0.474E-02 -.351E-14 0.561E-02
   -.610E+02 0.100E-12 0.436E+03   0.603E+02 -.407E-14 -.441E+03   0.818E+00 0.333E-23 0.489E+01   0.315E-02 0.972E-14 -.274E-02
   -.418E+02 -.109E-12 0.293E+02   0.385E+02 -.357E-14 -.329E+02   0.325E+01 0.501E-24 0.354E+01   0.112E-02 -.670E-14 -.217E-02
   0.189E+03 -.343E-13 0.400E+03   -.193E+03 0.231E-14 -.403E+03   0.364E+01 -.987E-24 0.306E+01   0.145E-04 -.195E-14 0.166E-02
   0.522E+02 -.222E-12 -.440E+03   -.510E+02 0.810E-14 0.444E+03   -.122E+01 0.243E-24 -.478E+01   -.128E-01 0.406E-13 0.203E-02
 -----------------------------------------------------------------------------------------------
   0.259E+00 -.588E-11 -.136E+00   -.142E-12 -.586E-14 0.512E-12   -.255E+00 0.107E-22 0.147E+00   -.417E-02 0.995E-13 -.976E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.64307     -0.00000      6.00384        -0.022137     -0.000000     -0.004145
     14.00882      1.92970      5.74062         0.022428      0.000000     -0.019600
     23.95766      1.92970      0.31466        -0.296710      0.000000      0.323231
      6.74924      1.92970      2.66556         0.004975     -0.000000      0.039348
     16.38060      0.00000      8.23561         0.030487     -0.000000      0.016995
      0.46960      0.00000      2.95473         0.146158     -0.000000     -0.256765
      4.11822      1.92970      6.62495         0.046252     -0.000000     -0.011650
     11.58488     -0.00000      8.33880         0.043898     -0.000000      0.018101
     21.58880      0.00000      2.99462        -0.342514     -0.000000      0.256187
     10.28747      0.00000      2.14245        -0.022462     -0.000000     -0.755698
     18.80763      1.92970      5.59266        -0.022849      0.000000     -0.012220
      2.83872      1.92970      0.27477         0.626658     -0.000000      0.323034
      3.37630     -0.00000      8.07535        -0.011842     -0.000000      0.002762
      5.70243      0.00000      4.50028        -0.031342     -0.000000     -0.040610
      9.96159      1.92970      8.17119         0.019934     -0.000000     -0.021024
     19.93103      1.92970      2.66013         0.187339      0.000000      0.003234
     14.22950      1.92970      8.16801        -0.008615      0.000000     -0.015095
     24.11857      1.92970      2.79232         0.070514      0.000000     -0.238281
     10.91180      1.92970      0.57055        -0.027687     -0.000000      0.595416
      8.69471      1.92970      4.17845         0.017143     -0.000000      0.058725
     20.42467      0.00000      5.96988         0.007807     -0.000000      0.007370
      4.49623      0.00000      0.60926        -0.511548     -0.000000     -0.255003
     16.13845      0.00000      5.79611         0.005762     -0.000000     -0.003361
      0.30895      0.00000      0.47684        -0.049439     -0.000000      0.266226
     18.22684      1.92970      8.10823         0.009894      0.000000     -0.031207
      2.34131      1.92970      2.75597        -0.100192     -0.000000     -0.044380
      7.93714      0.00000      1.20531         0.129820     -0.000000      0.155280
     12.11960      0.00000      5.87531         0.000986     -0.000000      0.018752
     22.08595      0.00000      0.51342         0.150496     -0.000000     -0.343374
      6.47779      1.92970      7.50289        -0.073215     -0.000000     -0.032246
 -----------------------------------------------------------------------------------
    total drift:                               -0.000315     -0.000000      0.000417


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.23903855 eV

  energy  without entropy=     -130.25826513  energy(sigma->0) =     -130.24544741
 
 d Force = 0.2584880E-02[ 0.202E-02, 0.315E-02]  d Energy = 0.2568059E-02 0.168E-04
 d Force = 0.2579624E+01[ 0.257E+01, 0.259E+01]  d Ewald  = 0.2579619E+01 0.443E-05


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


    POTLOK:  cpu time      0.0360: real time      0.0361


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


 stress matrix after NEB project (eV)
     -0.53975      0.00000      0.10456
      0.00000     -4.07406      0.00000
      0.10456      0.00000     -2.55886
  FORCES: max atom, RMS     0.080001    0.027965
  FORCE total and by dimension    0.153171    0.073215
  Stress total and by dimension    4.843437    4.074055
 Conjugate gradient step on ions:
 trial-energy change:   -0.002568  1 .order   -0.002585   -0.003154   -0.002015
  (g-gl).g = 0.218E-02      g.g   = 0.221E-02  gl.gl    = 0.218E-02
 g(Force)  = 0.221E-02   g(Stress)= 0.000E+00 ortho     = 0.290E-04
 gamma     =   1.00384
 trial     =   1.40931
 opt step  =   3.90255  (harmonic =   3.90255) maximal distance =0.02001795
 next E    =  -130.240838   (d E  =  -0.00437)


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


    WAVPRE:  cpu time      0.0179: real time      0.0193
    FEWALD:  cpu time      0.0005: real time      0.0008
    ORTHCH:  cpu time      0.1456: real time      0.1457
     LOOP+:  cpu time     13.7627: real time     13.9084


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


    POTLOK:  cpu time      0.0340: real time      0.0340
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6500: real time      1.6507
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0966: real time      0.0966
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7838: real time      1.7845

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.1084506E-01  (-0.1952800E+00)
 number of electron     167.9999934 magnetization 
 augmentation part      -24.6634397 magnetization 

 Broyden mixing:
  rms(total) = 0.87075E-01    rms(broyden)= 0.87072E-01
  rms(prec ) = 0.87593E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15039.48245568
  -Hartree energ DENC   =    -21089.00867630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53700975
  PAW double counting   =     12697.56866777   -11995.13304434
  entropy T*S    EENTRO =         0.01920674
  eigenvalues    EBANDS =     -1257.97449366
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.22820152 eV

  energy without entropy =     -130.24740825  energy(sigma->0) =     -130.23460376


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




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


    POTLOK:  cpu time      0.0368: real time      0.0465
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9057: real time      1.9065
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0968: real time      0.0971
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0427: real time      2.0535

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1356228E-01  (-0.1556239E-01)
 number of electron     167.9999934 magnetization 
 augmentation part      -24.6665802 magnetization 

 Broyden mixing:
  rms(total) = 0.36737E-01    rms(broyden)= 0.36734E-01
  rms(prec ) = 0.37501E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7206
  0.7206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15039.48245568
  -Hartree energ DENC   =    -21089.03375734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53794486
  PAW double counting   =     12704.59078682   -12002.15418513
  entropy T*S    EENTRO =         0.01917156
  eigenvalues    EBANDS =     -1257.96298285
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24176379 eV

  energy without entropy =     -130.26093535  energy(sigma->0) =     -130.24815431


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0367: real time      0.0460
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9737: real time      1.9745
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0977: real time      0.0977
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1114: real time      2.1216

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.6294697E-03  (-0.3473579E-03)
 number of electron     167.9999934 magnetization 
 augmentation part      -24.6663311 magnetization 

 Broyden mixing:
  rms(total) = 0.25773E-01    rms(broyden)= 0.25772E-01
  rms(prec ) = 0.26146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7525
  0.7525  0.7525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15039.48245568
  -Hartree energ DENC   =    -21089.00529936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53628206
  PAW double counting   =     12701.13648068   -11998.69975232
  entropy T*S    EENTRO =         0.01885541
  eigenvalues    EBANDS =     -1257.99228469
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24113432 eV

  energy without entropy =     -130.25998973  energy(sigma->0) =     -130.24741946


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0344: real time      0.0453
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9083: real time      1.9093
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0966: real time      0.0967
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0427: real time      2.0546

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1849306E-03  (-0.9268615E-04)
 number of electron     167.9999934 magnetization 
 augmentation part      -24.6662909 magnetization 

 Broyden mixing:
  rms(total) = 0.17544E-01    rms(broyden)= 0.17544E-01
  rms(prec ) = 0.17738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9911
  0.7338  1.1198  1.1198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15039.48245568
  -Hartree energ DENC   =    -21088.99106115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53582863
  PAW double counting   =     12699.20569557   -11996.76862372
  entropy T*S    EENTRO =         0.01875549
  eigenvalues    EBANDS =     -1258.00703496
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24094939 eV

  energy without entropy =     -130.25970489  energy(sigma->0) =     -130.24720122


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0354: real time      0.0462
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0647: real time      2.0661
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0966: real time      0.0966
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.2001: real time      2.2123

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.8738004E-04  (-0.2034609E-04)
 number of electron     167.9999934 magnetization 
 augmentation part      -24.6664225 magnetization 

 Broyden mixing:
  rms(total) = 0.10659E-01    rms(broyden)= 0.10659E-01
  rms(prec ) = 0.10764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1858
  2.0381  1.1060  0.7996  0.7996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15039.48245568
  -Hartree energ DENC   =    -21088.97595292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53597323
  PAW double counting   =     12696.62366545   -11994.18612476
  entropy T*S    EENTRO =         0.01867337
  eigenvalues    EBANDS =     -1258.02229794
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24086201 eV

  energy without entropy =     -130.25953538  energy(sigma->0) =     -130.24708647


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0339: real time      0.0455
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9939: real time      1.9946
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0973: real time      0.0973
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.1288: real time      2.1411

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.2490261E-04  (-0.2265687E-04)
 number of electron     167.9999934 magnetization 
 augmentation part      -24.6664711 magnetization 

 Broyden mixing:
  rms(total) = 0.38252E-02    rms(broyden)= 0.38252E-02
  rms(prec ) = 0.38539E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1507
  2.1737  1.1182  0.7820  0.8398  0.8398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15039.48245568
  -Hartree energ DENC   =    -21088.95350333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53584955
  PAW double counting   =     12693.52207050   -11991.08403630
  entropy T*S    EENTRO =         0.01851673
  eigenvalues    EBANDS =     -1258.04518318
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24083711 eV

  energy without entropy =     -130.25935384  energy(sigma->0) =     -130.24700935


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0343: real time      0.0455
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.7884: real time      1.7895
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8252: real time      1.8375

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.6460228E-05  (-0.7642559E-05)
 number of electron     167.9999934 magnetization 
 augmentation part      -24.6664711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15039.48245568
  -Hartree energ DENC   =    -21088.95438680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53594710
  PAW double counting   =     12693.13464145   -11990.69656441
  entropy T*S    EENTRO =         0.01850674
  eigenvalues    EBANDS =     -1258.04424148
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24084357 eV

  energy without entropy =     -130.25935031  energy(sigma->0) =     -130.24701248


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5913       2 -95.4570       3 -95.6579       4 -94.5677       5 -95.4044
       6 -95.6607       7 -94.4311       8 -95.3060       9 -95.4205      10 -94.4498
      11 -95.3987      12 -95.4467      13 -92.2147      14 -92.5221      15 -93.1343
      16 -93.3206      17 -93.3679      18 -93.6584      19 -92.1197      20 -92.5810
      21 -93.3219      22 -93.1637      23 -93.4280      24 -93.6796      25 -93.4341
      26 -93.6896      27 -92.6709      28 -93.5485      29 -93.5701      30 -92.6800
 
 
 
 E-fermi :  -1.5824     XC(G=0):  -3.5726     alpha+bet : -3.4022

 Fermi energy:        -1.5824466399

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5564      2.00000
      2     -16.3278      2.00000
      3     -15.9380      2.00000
      4     -15.7842      2.00000
      5     -15.5157      2.00000
      6     -15.3839      2.00000
      7     -15.2049      2.00000
      8     -14.8997      2.00000
      9     -14.8414      2.00000
     10     -14.6729      2.00000
     11     -14.5585      2.00000
     12     -14.4858      2.00000
     13     -14.3836      2.00000
     14     -14.2882      2.00000
     15     -14.2831      2.00000
     16     -13.7518      2.00000
     17     -13.4739      2.00000
     18     -13.4374      2.00000
     19     -11.3287      2.00000
     20     -11.1387      2.00000
     21     -10.9297      2.00000
     22     -10.6159      2.00000
     23     -10.3552      2.00000
     24     -10.0633      2.00000
     25      -9.8525      2.00000
     26      -9.7063      2.00000
     27      -9.1246      2.00000
     28      -8.9866      2.00000
     29      -8.9475      2.00000
     30      -8.0720      2.00000
     31      -6.9629      2.00000
     32      -6.7384      2.00000
     33      -6.4926      2.00000
     34      -6.2503      2.00000
     35      -6.1550      2.00000
     36      -6.0571      2.00000
     37      -5.9262      2.00000
     38      -5.7318      2.00000
     39      -5.5211      2.00000
     40      -5.4636      2.00000
     41      -5.4369      2.00000
     42      -5.2978      2.00000
     43      -5.1945      2.00000
     44      -5.1362      2.00000
     45      -5.0583      2.00000
     46      -4.9020      2.00000
     47      -4.8595      2.00000
     48      -4.7212      2.00000
     49      -4.6889      2.00000
     50      -4.6366      2.00000
     51      -4.5505      2.00000
     52      -4.4318      2.00000
     53      -4.4007      2.00000
     54      -4.3376      2.00000
     55      -4.3279      2.00000
     56      -4.2296      2.00000
     57      -4.2072      2.00000
     58      -3.9880      2.00000
     59      -3.9264      2.00000
     60      -3.8791      2.00000
     61      -3.7573      2.00000
     62      -3.7148      2.00000
     63      -3.6793      2.00000
     64      -3.6361      2.00000
     65      -3.5690      2.00000
     66      -3.5375      2.00000
     67      -3.4044      2.00000
     68      -3.3742      2.00000
     69      -3.3324      2.00000
     70      -3.2446      2.00000
     71      -3.1843      2.00000
     72      -3.1025      2.00000
     73      -2.9822      2.00000
     74      -2.8881      2.00000
     75      -2.8543      2.00000
     76      -2.6981      2.00000
     77      -2.6938      2.00000
     78      -2.6294      2.00000
     79      -2.5587      2.00000
     80      -2.5207      2.00000
     81      -2.3176      2.00000
     82      -2.0719      2.00292
     83      -1.7674      2.03094
     84      -1.6792      1.72205
     85      -1.2034     -0.02209
     86      -1.1591     -0.01076
     87      -0.9060     -0.00002
     88      -0.8149     -0.00000
     89      -0.5974     -0.00000
     90      -0.5335     -0.00000
     91      -0.4361     -0.00000
     92      -0.2112     -0.00000
     93      -0.1083     -0.00000
     94      -0.0174     -0.00000
     95       0.1910     -0.00000
     96       0.1952     -0.00000
     97       0.2216     -0.00000
     98       0.3554     -0.00000
     99       0.3972     -0.00000
    100       0.5068     -0.00000
    101       0.5424     -0.00000
    102       0.6880     -0.00000
    103       0.8290     -0.00000
    104       0.8923     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4696      2.00000
      2     -16.2418      2.00000
      3     -15.8557      2.00000
      4     -15.7032      2.00000
      5     -15.4303      2.00000
      6     -15.3071      2.00000
      7     -15.1345      2.00000
      8     -14.8223      2.00000
      9     -14.7756      2.00000
     10     -14.6083      2.00000
     11     -14.5371      2.00000
     12     -14.4463      2.00000
     13     -14.3468      2.00000
     14     -14.2721      2.00000
     15     -14.2166      2.00000
     16     -13.6849      2.00000
     17     -13.4297      2.00000
     18     -13.4238      2.00000
     19     -11.3826      2.00000
     20     -11.1800      2.00000
     21     -10.9359      2.00000
     22     -10.6320      2.00000
     23     -10.3921      2.00000
     24     -10.1088      2.00000
     25      -9.8918      2.00000
     26      -9.7381      2.00000
     27      -9.2583      2.00000
     28      -9.1122      2.00000
     29      -9.0083      2.00000
     30      -8.2112      2.00000
     31      -6.9002      2.00000
     32      -6.6822      2.00000
     33      -6.4759      2.00000
     34      -6.4517      2.00000
     35      -6.3161      2.00000
     36      -6.1428      2.00000
     37      -6.0744      2.00000
     38      -5.9260      2.00000
     39      -5.8492      2.00000
     40      -5.6615      2.00000
     41      -5.6088      2.00000
     42      -5.4790      2.00000
     43      -5.4503      2.00000
     44      -5.4030      2.00000
     45      -5.3014      2.00000
     46      -5.1158      2.00000
     47      -5.0861      2.00000
     48      -4.9282      2.00000
     49      -4.9209      2.00000
     50      -4.8318      2.00000
     51      -4.6134      2.00000
     52      -4.5811      2.00000
     53      -4.5184      2.00000
     54      -4.4969      2.00000
     55      -4.4576      2.00000
     56      -4.4234      2.00000
     57      -4.3034      2.00000
     58      -4.1780      2.00000
     59      -4.1236      2.00000
     60      -3.9930      2.00000
     61      -3.9411      2.00000
     62      -3.9157      2.00000
     63      -3.7587      2.00000
     64      -3.7207      2.00000
     65      -3.5880      2.00000
     66      -3.5787      2.00000
     67      -3.4288      2.00000
     68      -3.3782      2.00000
     69      -3.2217      2.00000
     70      -3.1375      2.00000
     71      -3.0919      2.00000
     72      -3.0718      2.00000
     73      -2.9716      2.00000
     74      -2.9122      2.00000
     75      -2.8538      2.00000
     76      -2.7930      2.00000
     77      -2.7724      2.00000
     78      -2.6689      2.00000
     79      -2.5931      2.00000
     80      -2.5235      2.00000
     81      -2.0518      2.00446
     82      -1.9799      2.01665
     83      -1.7816      2.04932
     84      -1.7423      1.97985
     85      -1.0890     -0.00268
     86      -0.7142     -0.00000
     87      -0.6043     -0.00000
     88      -0.4414     -0.00000
     89      -0.3525     -0.00000
     90      -0.2918     -0.00000
     91      -0.1888     -0.00000
     92      -0.1045     -0.00000
     93       0.0201     -0.00000
     94       0.1080     -0.00000
     95       0.1673     -0.00000
     96       0.2996     -0.00000
     97       0.3204     -0.00000
     98       0.4104     -0.00000
     99       0.5856     -0.00000
    100       0.6200     -0.00000
    101       0.6978     -0.00000
    102       0.7784     -0.00000
    103       0.8412     -0.00000
    104       0.9042     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2172      2.00000
      2     -15.9920      2.00000
      3     -15.6213      2.00000
      4     -15.4720      2.00000
      5     -15.1847      2.00000
      6     -15.0919      2.00000
      7     -14.9453      2.00000
      8     -14.6112      2.00000
      9     -14.6023      2.00000
     10     -14.5232      2.00000
     11     -14.4201      2.00000
     12     -14.3384      2.00000
     13     -14.2746      2.00000
     14     -14.2502      2.00000
     15     -14.0253      2.00000
     16     -13.5157      2.00000
     17     -13.4156      2.00000
     18     -13.3018      2.00000
     19     -11.5257      2.00000
     20     -11.2924      2.00000
     21     -10.9886      2.00000
     22     -10.7202      2.00000
     23     -10.4942      2.00000
     24     -10.2798      2.00000
     25     -10.0798      2.00000
     26      -9.8397      2.00000
     27      -9.6766      2.00000
     28      -9.5221      2.00000
     29      -9.2085      2.00000
     30      -8.6373      2.00000
     31      -7.0829      2.00000
     32      -6.9269      2.00000
     33      -6.8492      2.00000
     34      -6.6558      2.00000
     35      -6.6147      2.00000
     36      -6.4589      2.00000
     37      -6.2623      2.00000
     38      -6.1757      2.00000
     39      -6.0802      2.00000
     40      -5.9718      2.00000
     41      -5.9111      2.00000
     42      -5.7941      2.00000
     43      -5.7616      2.00000
     44      -5.7389      2.00000
     45      -5.6430      2.00000
     46      -5.5028      2.00000
     47      -5.3830      2.00000
     48      -5.3238      2.00000
     49      -5.2652      2.00000
     50      -5.1317      2.00000
     51      -5.0693      2.00000
     52      -4.9871      2.00000
     53      -4.7860      2.00000
     54      -4.7281      2.00000
     55      -4.6681      2.00000
     56      -4.5673      2.00000
     57      -4.4803      2.00000
     58      -4.4182      2.00000
     59      -4.3181      2.00000
     60      -4.2470      2.00000
     61      -4.1375      2.00000
     62      -4.0547      2.00000
     63      -4.0094      2.00000
     64      -3.8518      2.00000
     65      -3.6417      2.00000
     66      -3.5760      2.00000
     67      -3.4442      2.00000
     68      -3.3893      2.00000
     69      -3.3771      2.00000
     70      -3.3434      2.00000
     71      -3.2043      2.00000
     72      -3.1228      2.00000
     73      -3.0740      2.00000
     74      -3.0013      2.00000
     75      -2.9768      2.00000
     76      -2.9353      2.00000
     77      -2.9012      2.00000
     78      -2.8333      2.00000
     79      -2.7360      2.00000
     80      -2.4088      2.00000
     81      -2.2511      2.00002
     82      -2.1513      2.00043
     83      -1.9481      2.02672
     84      -1.9077      2.04369
     85      -0.8520     -0.00000
     86      -0.5066     -0.00000
     87      -0.3891     -0.00000
     88      -0.2906     -0.00000
     89      -0.1215     -0.00000
     90      -0.0343     -0.00000
     91       0.0666     -0.00000
     92       0.1612     -0.00000
     93       0.3967     -0.00000
     94       0.4396     -0.00000
     95       0.5541     -0.00000
     96       0.6006     -0.00000
     97       0.6309     -0.00000
     98       0.7039     -0.00000
     99       0.8339     -0.00000
    100       0.8860     -0.00000
    101       0.9289     -0.00000
    102       0.9813     -0.00000
    103       1.0419     -0.00000
    104       1.1763     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8260      2.00000
      2     -15.6055      2.00000
      3     -15.2795      2.00000
      4     -15.1324      2.00000
      5     -14.8539      2.00000
      6     -14.7660      2.00000
      7     -14.7140      2.00000
      8     -14.6170      2.00000
      9     -14.4349      2.00000
     10     -14.3694      2.00000
     11     -14.3014      2.00000
     12     -14.2040      2.00000
     13     -14.1784      2.00000
     14     -14.1443      2.00000
     15     -13.8044      2.00000
     16     -13.5414      2.00000
     17     -13.2890      2.00000
     18     -13.1163      2.00000
     19     -11.6318      2.00000
     20     -11.3839      2.00000
     21     -11.1147      2.00000
     22     -10.9209      2.00000
     23     -10.6234      2.00000
     24     -10.5511      2.00000
     25     -10.4731      2.00000
     26     -10.3153      2.00000
     27     -10.1379      2.00000
     28     -10.0235      2.00000
     29      -9.5822      2.00000
     30      -9.2703      2.00000
     31      -7.4744      2.00000
     32      -7.3813      2.00000
     33      -7.2466      2.00000
     34      -7.1058      2.00000
     35      -6.4766      2.00000
     36      -6.4180      2.00000
     37      -6.3896      2.00000
     38      -6.3394      2.00000
     39      -6.3055      2.00000
     40      -6.2729      2.00000
     41      -6.2090      2.00000
     42      -6.0983      2.00000
     43      -5.9347      2.00000
     44      -5.8345      2.00000
     45      -5.7615      2.00000
     46      -5.6534      2.00000
     47      -5.5823      2.00000
     48      -5.4332      2.00000
     49      -5.3133      2.00000
     50      -5.3120      2.00000
     51      -5.1875      2.00000
     52      -5.0795      2.00000
     53      -4.9729      2.00000
     54      -4.9221      2.00000
     55      -4.8187      2.00000
     56      -4.7997      2.00000
     57      -4.6464      2.00000
     58      -4.6365      2.00000
     59      -4.5486      2.00000
     60      -4.4938      2.00000
     61      -4.3666      2.00000
     62      -4.2557      2.00000
     63      -4.0001      2.00000
     64      -3.9337      2.00000
     65      -3.8823      2.00000
     66      -3.8380      2.00000
     67      -3.7834      2.00000
     68      -3.6575      2.00000
     69      -3.5857      2.00000
     70      -3.5309      2.00000
     71      -3.4693      2.00000
     72      -3.3354      2.00000
     73      -3.2773      2.00000
     74      -3.2436      2.00000
     75      -3.1205      2.00000
     76      -3.0475      2.00000
     77      -3.0094      2.00000
     78      -2.9300      2.00000
     79      -2.8451      2.00000
     80      -2.6656      2.00000
     81      -2.5515      2.00000
     82      -2.2714      2.00001
     83      -2.1798      2.00020
     84      -2.0101      2.00997
     85      -0.5662     -0.00000
     86      -0.3892     -0.00000
     87      -0.3089     -0.00000
     88      -0.2694     -0.00000
     89      -0.0566     -0.00000
     90      -0.0127     -0.00000
     91       0.1065     -0.00000
     92       0.2033     -0.00000
     93       0.5219     -0.00000
     94       0.5759     -0.00000
     95       0.6776     -0.00000
     96       0.7607     -0.00000
     97       0.8394     -0.00000
     98       0.8588     -0.00000
     99       0.8912     -0.00000
    100       0.9323     -0.00000
    101       1.0449     -0.00000
    102       1.1189     -0.00000
    103       1.2058     -0.00000
    104       1.3159     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3539      2.00000
      2     -15.1408      2.00000
      3     -14.9338      2.00000
      4     -14.9043      2.00000
      5     -14.7844      2.00000
      6     -14.7253      2.00000
      7     -14.6946      2.00000
      8     -14.5646      2.00000
      9     -14.3177      2.00000
     10     -14.2996      2.00000
     11     -14.1973      2.00000
     12     -14.0950      2.00000
     13     -14.0303      2.00000
     14     -13.9057      2.00000
     15     -13.8261      2.00000
     16     -13.7311      2.00000
     17     -13.1416      2.00000
     18     -12.9564      2.00000
     19     -11.4791      2.00000
     20     -11.2885      2.00000
     21     -11.1745      2.00000
     22     -11.1058      2.00000
     23     -10.9895      2.00000
     24     -10.9645      2.00000
     25     -10.8647      2.00000
     26     -10.7327      2.00000
     27     -10.4151      2.00000
     28     -10.1778      2.00000
     29      -9.9585      2.00000
     30      -9.8988      2.00000
     31      -7.6481      2.00000
     32      -7.6267      2.00000
     33      -7.3794      2.00000
     34      -7.3453      2.00000
     35      -6.5695      2.00000
     36      -6.5422      2.00000
     37      -6.4717      2.00000
     38      -6.3478      2.00000
     39      -6.3006      2.00000
     40      -6.2422      2.00000
     41      -6.1728      2.00000
     42      -6.0488      2.00000
     43      -6.0085      2.00000
     44      -5.8759      2.00000
     45      -5.8203      2.00000
     46      -5.7404      2.00000
     47      -5.5342      2.00000
     48      -5.4910      2.00000
     49      -5.3612      2.00000
     50      -5.2629      2.00000
     51      -5.1999      2.00000
     52      -5.1637      2.00000
     53      -5.0951      2.00000
     54      -5.0704      2.00000
     55      -4.9663      2.00000
     56      -4.9214      2.00000
     57      -4.8671      2.00000
     58      -4.7736      2.00000
     59      -4.6924      2.00000
     60      -4.5733      2.00000
     61      -4.5441      2.00000
     62      -4.3764      2.00000
     63      -4.2298      2.00000
     64      -4.1543      2.00000
     65      -3.9735      2.00000
     66      -3.9458      2.00000
     67      -3.8585      2.00000
     68      -3.7942      2.00000
     69      -3.7272      2.00000
     70      -3.6447      2.00000
     71      -3.6277      2.00000
     72      -3.6010      2.00000
     73      -3.5390      2.00000
     74      -3.4863      2.00000
     75      -3.1626      2.00000
     76      -3.0729      2.00000
     77      -3.0000      2.00000
     78      -2.9467      2.00000
     79      -2.8820      2.00000
     80      -2.8603      2.00000
     81      -2.7145      2.00000
     82      -2.5652      2.00000
     83      -2.1640      2.00031
     84      -2.0127      2.00952
     85      -0.4293     -0.00000
     86      -0.2832     -0.00000
     87      -0.2386     -0.00000
     88      -0.0622     -0.00000
     89      -0.0337     -0.00000
     90       0.1803     -0.00000
     91       0.2264     -0.00000
     92       0.2922     -0.00000
     93       0.4692     -0.00000
     94       0.5709     -0.00000
     95       0.6301     -0.00000
     96       0.7004     -0.00000
     97       0.7393     -0.00000
     98       0.8090     -0.00000
     99       0.8463     -0.00000
    100       0.8784     -0.00000
    101       0.9717     -0.00000
    102       1.0662     -0.00000
    103       1.1624     -0.00000
    104       1.1976     -0.00000


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


 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
 42.406 -71.817  -0.000  -0.023  -0.057  -0.000  -0.037  -0.091
-71.817 124.123   0.000   0.038   0.095   0.000   0.061   0.152
 -0.000   0.000   9.656   0.000   0.000  15.388   0.000   0.000
 -0.023   0.038   0.000   9.655  -0.002   0.000  15.386  -0.003
 -0.057   0.095   0.000  -0.002   9.652   0.000  -0.003  15.381
 -0.000   0.000  15.388   0.000   0.000  24.531   0.000   0.000
 -0.037   0.061   0.000  15.386  -0.003   0.000  24.527  -0.004
 -0.091   0.152   0.000  -0.003  15.381   0.000  -0.004  24.519
  0.000  -0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.001   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.004   0.007  -0.000   0.000  -0.005  -0.000   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.011  -0.023   0.000   0.107   0.254   0.000  -0.024  -0.062   0.000   0.000  -0.001   0.024   0.011
 -0.023   0.013   0.000  -0.043  -0.099   0.000   0.012   0.026   0.000   0.000   0.001  -0.004  -0.003
  0.000   0.000   2.451   0.000   0.000  -0.725   0.000   0.000  -0.072   0.016   0.000   0.000   0.000
  0.107  -0.043   0.000   2.674   0.342   0.000  -0.811  -0.114   0.000   0.000  -0.039  -0.135  -0.067
  0.254  -0.099   0.000   0.342   2.862   0.000  -0.114  -0.830   0.000   0.000   0.017  -0.106  -0.094
  0.000   0.000  -0.725   0.000   0.000   0.236   0.000   0.000   0.021  -0.005   0.000   0.000   0.000
 -0.024   0.012   0.000  -0.811  -0.114   0.000   0.269   0.043   0.000   0.000   0.011   0.042   0.021
 -0.062   0.026   0.000  -0.114  -0.830   0.000   0.043   0.271   0.000   0.000  -0.005   0.036   0.031
  0.000   0.000  -0.072   0.000   0.000   0.021   0.000   0.000   0.022  -0.015   0.000   0.000   0.000
  0.000   0.000   0.016   0.000   0.000  -0.005   0.000   0.000  -0.015   0.035   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.039   0.017   0.000   0.011  -0.005   0.000   0.000   0.011   0.001   0.000
  0.024  -0.004   0.000  -0.135  -0.106   0.000   0.042   0.036   0.000   0.000   0.001   0.033   0.015
  0.011  -0.003   0.000  -0.067  -0.094   0.000   0.021   0.031   0.000   0.000   0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0998: real time      0.0999
    FORLOC:  cpu time      0.0036: real time      0.0036
    FORNL :  cpu time      0.4777: real time      0.4777
    STRESS:  cpu time      0.9133: real time      0.9137
    FORCOR:  cpu time      0.0350: real time      0.0350
    FORHAR:  cpu time      0.0107: real time      0.0107
    MIXING:  cpu time      0.0008: real time      0.0008
    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    22.18944    22.18944    22.18944
  Ewald   15224.55377 19453.58876-19638.67726     0.00000     0.00000   201.15695
  Hartree 16864.97402 20575.74358-16351.77100     0.00000    -0.00000   331.02831
  E(xc)    -614.29920  -613.30145  -618.47470    -0.00000     0.00000    -1.69392
  Local  -35107.81971-43028.53206 32952.12925     0.00000    -0.00000  -541.41096
  n-local  2287.13730  2289.03082  2310.40370    -0.00000    -0.00000     9.09020
  augment  -522.29798  -519.64389  -527.72869     0.00000     0.00000    -2.69583
  Kinetic  1844.99725  1816.63741  1849.37046     0.00000     0.00000     4.66432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.56511    -4.28738    -2.55881     0.00000     0.00000     0.13907
  in kB      -0.38601    -2.92861    -1.74786     0.00000     0.00000     0.09499
  external pressure =       -1.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.321E+02 -.166E-12 -.189E+03   0.413E+02 0.367E-14 0.193E+03   -.920E+01 0.187E-23 -.384E+01   -.441E-02 0.108E-13 -.349E-03
   -.578E+02 0.316E-12 0.889E+02   0.597E+02 -.845E-14 -.991E+02   -.194E+01 -.665E-25 0.103E+02   0.117E-02 -.173E-13 -.629E-02
   0.822E+02 0.286E-12 0.344E+03   -.803E+02 -.633E-14 -.355E+03   -.225E+01 -.254E-23 0.108E+02   0.706E-04 0.867E-15 0.515E-03
   0.231E+02 0.113E-11 0.183E+03   -.324E+02 -.323E-14 -.186E+03   0.926E+01 0.169E-24 0.374E+01   0.178E-02 -.285E-14 -.221E-02
   -.774E+02 -.112E-12 -.330E+03   0.749E+02 0.717E-15 0.341E+03   0.260E+01 -.143E-24 -.104E+02   -.590E-03 -.220E-13 -.422E-02
   0.605E+02 -.188E-12 -.941E+02   -.625E+02 -.809E-14 0.105E+03   0.217E+01 0.122E-23 -.108E+02   0.274E-02 0.737E-15 0.161E-03
   0.176E+03 -.590E-12 -.213E+03   -.179E+03 -.819E-14 0.201E+03   0.355E+01 0.429E-24 0.117E+02   0.698E-03 0.467E-15 0.233E-02
   -.186E+02 -.773E-13 -.350E+03   0.265E+02 0.325E-14 0.359E+03   -.780E+01 -.483E-24 -.936E+01   -.123E-02 0.575E-14 0.203E-02
   0.486E+02 -.164E-12 0.158E+02   -.405E+02 -.221E-14 -.790E+01   -.843E+01 0.135E-25 -.769E+01   -.291E-02 0.159E-14 0.377E-03
   -.187E+03 0.113E-12 0.203E+03   0.191E+03 -.574E-14 -.192E+03   -.409E+01 -.113E-23 -.113E+02   0.127E-02 -.565E-14 -.704E-02
   -.317E+02 -.154E-11 -.179E+02   0.230E+02 -.624E-14 0.104E+02   0.878E+01 0.217E-23 0.748E+01   -.116E-02 0.377E-14 -.254E-02
   0.952E+01 -.452E-12 0.362E+03   -.159E+02 -.711E-14 -.371E+03   0.700E+01 -.126E-25 0.969E+01   0.359E-02 -.287E-14 0.944E-03
   0.219E+03 -.494E-13 -.432E+03   -.221E+03 0.124E-13 0.437E+03   0.222E+01 -.376E-24 -.485E+01   0.210E-02 -.256E-14 0.254E-02
   0.136E+03 0.402E-13 -.314E+02   -.140E+03 -.270E-14 0.302E+02   0.378E+01 -.614E-23 0.116E+01   -.776E-03 0.474E-14 -.344E-02
   0.489E+02 0.232E-12 -.395E+03   -.540E+02 -.153E-14 0.395E+03   0.510E+01 0.190E-23 0.837E-01   -.170E-02 -.815E-14 0.330E-02
   0.177E+03 -.626E-12 0.215E+03   -.182E+03 0.232E-16 -.218E+03   0.485E+01 -.126E-26 0.233E+01   -.338E-02 -.379E-14 0.947E-03
   -.417E+02 -.135E-12 -.394E+03   0.408E+02 0.941E-14 0.398E+03   0.904E+00 0.296E-23 -.407E+01   -.156E-03 -.195E-13 -.437E-02
   0.755E+02 -.116E-11 -.844E+02   -.764E+02 -.101E-14 0.881E+02   0.100E+01 0.536E-25 -.396E+01   -.721E-03 0.856E-15 -.109E-02
   -.222E+03 -.405E-12 0.435E+03   0.223E+03 0.970E-14 -.440E+03   -.149E+01 0.223E-24 0.557E+01   0.374E-03 0.101E-13 -.230E-02
   -.144E+03 0.241E-12 0.199E+02   0.148E+03 -.890E-14 -.188E+02   -.363E+01 -.674E-24 -.103E+01   -.588E-02 -.247E-13 -.220E-02
   -.161E+03 -.107E-12 -.219E+03   0.166E+03 0.637E-14 0.222E+03   -.476E+01 -.297E-25 -.247E+01   0.410E-02 -.552E-14 -.282E-02
   -.523E+02 0.565E-13 0.389E+03   0.571E+02 0.103E-13 -.388E+03   -.531E+01 -.292E-24 -.972E+00   0.628E-02 0.523E-14 0.163E-02
   -.686E+02 -.305E-13 0.971E+02   0.694E+02 -.229E-14 -.101E+03   -.891E+00 -.201E-24 0.401E+01   0.314E-03 0.759E-14 -.920E-02
   0.410E+02 0.632E-13 0.395E+03   -.400E+02 0.513E-14 -.399E+03   -.110E+01 -.234E-23 0.388E+01   0.129E-02 0.118E-15 -.445E-03
   -.177E+03 -.392E-11 -.394E+03   0.181E+03 -.112E-14 0.397E+03   -.339E+01 -.284E-24 -.333E+01   0.542E-02 0.127E-12 -.618E-02
   0.371E+02 0.247E-12 -.271E+02   -.335E+02 0.344E-14 0.304E+02   -.368E+01 -.136E-24 -.328E+01   0.533E-02 -.138E-15 0.231E-02
   -.619E+02 0.631E-13 0.436E+03   0.612E+02 -.343E-14 -.440E+03   0.844E+00 -.105E-23 0.490E+01   0.597E-02 -.819E-14 -.242E-02
   -.405E+02 -.104E-12 0.283E+02   0.372E+02 0.515E-14 -.318E+02   0.329E+01 -.332E-24 0.353E+01   0.321E-02 0.267E-13 -.112E-02
   0.190E+03 -.185E-12 0.400E+03   -.193E+03 0.154E-14 -.403E+03   0.365E+01 -.709E-25 0.305E+01   -.512E-03 0.185E-14 0.121E-02
   0.512E+02 0.380E-12 -.440E+03   -.500E+02 -.450E-15 0.445E+03   -.120E+01 -.155E-23 -.476E+01   -.105E-01 -.167E-13 0.243E-02
 -----------------------------------------------------------------------------------------------
   0.121E+00 -.685E-11 -.290E-01   -.355E-13 -.586E-14 0.568E-12   -.134E+00 -.684E-23 0.665E-01   0.118E-01 0.682E-13 -.375E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.62943     -0.00000      6.01072        -0.013781      0.000000     -0.034316
     14.01407      1.92970      5.73356         0.004499      0.000000      0.022447
     23.95766      1.92970      0.31466        -0.302174     -0.000000      0.320816
      6.74924      1.92970      2.66556        -0.035385     -0.000000      0.032168
     16.38842      0.00000      8.22296         0.046667     -0.000000      0.060445
      0.46960      0.00000      2.95473         0.141363     -0.000000     -0.256123
      4.10721      1.92970      6.62056        -0.017963     -0.000000      0.046185
     11.58939     -0.00000      8.34628         0.028901     -0.000000      0.007144
     21.58880      0.00000      2.99462        -0.333400     -0.000000      0.261092
     10.28747      0.00000      2.14245        -0.035693     -0.000000     -0.756078
     18.81356      1.92970      5.58759         0.032096      0.000000     -0.018237
      2.83872      1.92970      0.27477         0.623361      0.000000      0.324215
      3.36320     -0.00000      8.07953         0.017288     -0.000000     -0.070137
      5.69760      0.00000      4.49389        -0.048016     -0.000000     -0.014120
      9.96443      1.92970      8.17159         0.039857     -0.000000     -0.015647
     19.93103      1.92970      2.66013         0.185665      0.000000     -0.003945
     14.23729      1.92970      8.16254        -0.000784      0.000000     -0.035753
     24.11857      1.92970      2.79232         0.073397     -0.000000     -0.233382
     10.91180      1.92970      0.57055        -0.026055      0.000000      0.603195
      8.68047      1.92970      4.19123         0.073901     -0.000000      0.046527
     20.43714      0.00000      5.96314        -0.042223     -0.000000      0.000693
      4.49623      0.00000      0.60926        -0.510127     -0.000000     -0.255074
     16.14522      0.00000      5.78673        -0.004348     -0.000000     -0.032577
      0.30895      0.00000      0.47684        -0.046657     -0.000000      0.264949
     18.23952      1.92970      8.10001        -0.015999      0.000000     -0.014943
      2.34131      1.92970      2.75597        -0.098045      0.000000     -0.045252
      7.93714      0.00000      1.20531         0.150411     -0.000000      0.164326
     12.12538      0.00000      5.88348         0.008629     -0.000000     -0.004637
     22.08595      0.00000      0.51342         0.153807     -0.000000     -0.356666
      6.45906      1.92970      7.50187        -0.049191     -0.000000     -0.007316
 -----------------------------------------------------------------------------------
    total drift:                               -0.000617     -0.000000      0.000032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.24084357 eV

  energy  without entropy=     -130.25935031  energy(sigma->0) =     -130.24701248
 
 d Force = 0.1845418E-02[ 0.126E-03, 0.357E-02]  d Energy = 0.1805017E-02 0.404E-04
 d Force = 0.4527507E+01[ 0.450E+01, 0.455E+01]  d Ewald  = 0.4527489E+01 0.180E-04


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


    POTLOK:  cpu time      0.0362: real time      0.0362


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


 stress matrix after NEB project (eV)
     -0.56511      0.00000      0.13907
      0.00000     -4.28738      0.00000
      0.13907      0.00000     -2.55881
  FORCES: max atom, RMS     0.087328    0.035024
  FORCE total and by dimension    0.191836    0.073901
  Stress total and by dimension    5.028632    4.287378


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


    WAVPRE:  cpu time      0.0182: real time      0.0196
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1445: real time      0.1445
     LOOP+:  cpu time     15.8803: real time     15.9648


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


    POTLOK:  cpu time      0.0334: real time      0.0334
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.6574: real time      1.6592
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0995: real time      0.0995
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7936: real time      1.7953

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.4542707E-02  (-0.1009383E+00)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6665207 magnetization 

 Broyden mixing:
  rms(total) = 0.65200E-01    rms(broyden)= 0.65198E-01
  rms(prec ) = 0.65589E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.77731261
  -Hartree energ DENC   =    -21088.19086203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53419553
  PAW double counting   =     12692.75953018   -11990.32142383
  entropy T*S    EENTRO =         0.01861642
  eigenvalues    EBANDS =     -1258.09996456
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23629440 eV

  energy without entropy =     -130.25491083  energy(sigma->0) =     -130.24249988


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




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


    POTLOK:  cpu time      0.0344: real time      0.0448
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9392: real time      1.9415
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0989: real time      0.0990
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0759: real time      2.0886

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.7117289E-02  (-0.8117579E-02)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6663047 magnetization 

 Broyden mixing:
  rms(total) = 0.27577E-01    rms(broyden)= 0.27574E-01
  rms(prec ) = 0.28108E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7261
  0.7261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.77731261
  -Hartree energ DENC   =    -21088.35657607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53444550
  PAW double counting   =     12696.95718114   -11994.51983203
  entropy T*S    EENTRO =         0.01883522
  eigenvalues    EBANDS =     -1257.94057939
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24341169 eV

  energy without entropy =     -130.26224691  energy(sigma->0) =     -130.24969010


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0344: real time      0.0429
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0636: real time      2.0867
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0976: real time      0.0976
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.1993: real time      2.2309

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.2829979E-03  (-0.2404853E-03)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6661608 magnetization 

 Broyden mixing:
  rms(total) = 0.17933E-01    rms(broyden)= 0.17933E-01
  rms(prec ) = 0.18224E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  0.7592  0.7592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.77731261
  -Hartree energ DENC   =    -21088.39024959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53392731
  PAW double counting   =     12695.85245877   -11993.41555241
  entropy T*S    EENTRO =         0.01866967
  eigenvalues    EBANDS =     -1257.90653277
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24312869 eV

  energy without entropy =     -130.26179836  energy(sigma->0) =     -130.24935192


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0362: real time      0.0463
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      1.9584: real time      1.9629
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0972: real time      0.0972
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.0961: real time      2.1108

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.1093394E-03  (-0.4603050E-04)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6660662 magnetization 

 Broyden mixing:
  rms(total) = 0.12109E-01    rms(broyden)= 0.12109E-01
  rms(prec ) = 0.12258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9463
  0.7272  1.0559  1.0559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.77731261
  -Hartree energ DENC   =    -21088.40734697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53350247
  PAW double counting   =     12695.71791874   -11993.28128584
  entropy T*S    EENTRO =         0.01862439
  eigenvalues    EBANDS =     -1257.88943215
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24301935 eV

  energy without entropy =     -130.26164375  energy(sigma->0) =     -130.24922749


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0351: real time      0.0441
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0289: real time      2.0422
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0977: real time      0.0980
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1651: real time      2.1876

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.4349991E-04  (-0.1085358E-04)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6661189 magnetization 

 Broyden mixing:
  rms(total) = 0.75782E-02    rms(broyden)= 0.75782E-02
  rms(prec ) = 0.76564E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2151
  2.1440  1.0505  0.8329  0.8329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.77731261
  -Hartree energ DENC   =    -21088.43677893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53317061
  PAW double counting   =     12695.80133044   -11993.36503526
  entropy T*S    EENTRO =         0.01861564
  eigenvalues    EBANDS =     -1257.85994208
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24297585 eV

  energy without entropy =     -130.26159150  energy(sigma->0) =     -130.24918107


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0354: real time      0.0451
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9487: real time      1.9502
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0968: real time      0.0968
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.0843: real time      2.0955

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.9082920E-05  (-0.1441859E-04)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6661488 magnetization 

 Broyden mixing:
  rms(total) = 0.31627E-02    rms(broyden)= 0.31627E-02
  rms(prec ) = 0.31836E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1291
  2.1151  1.1402  0.8398  0.8398  0.7107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.77731261
  -Hartree energ DENC   =    -21088.47462737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53279294
  PAW double counting   =     12695.56137706   -11993.12547152
  entropy T*S    EENTRO =         0.01856654
  eigenvalues    EBANDS =     -1257.82202348
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24296677 eV

  energy without entropy =     -130.26153331  energy(sigma->0) =     -130.24915562


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0347: real time      0.0447
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.6194: real time      1.6206
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6567: real time      1.6678

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2629158E-05  (-0.3261795E-05)
 number of electron     167.9999930 magnetization 
 augmentation part      -24.6661488 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.77731261
  -Hartree energ DENC   =    -21088.47767858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53280728
  PAW double counting   =     12695.42117062   -11992.98527948
  entropy T*S    EENTRO =         0.01857488
  eigenvalues    EBANDS =     -1257.81895450
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24296940 eV

  energy without entropy =     -130.26154428  energy(sigma->0) =     -130.24916103


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5887       2 -95.4407       3 -95.6582       4 -94.5700       5 -95.4113
       6 -95.6600       7 -94.4226       8 -95.3004       9 -95.4227      10 -94.4545
      11 -95.3978      12 -95.4463      13 -92.2160      14 -92.5170      15 -93.1253
      16 -93.3269      17 -93.3590      18 -93.6586      19 -92.1243      20 -92.5806
      21 -93.3271      22 -93.1644      23 -93.4162      24 -93.6801      25 -93.4403
      26 -93.6892      27 -92.6726      28 -93.5333      29 -93.5699      30 -92.6739
 
 
 
 E-fermi :  -1.5801     XC(G=0):  -3.5701     alpha+bet : -3.4022

 Fermi energy:        -1.5801204614

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5563      2.00000
      2     -16.3183      2.00000
      3     -15.9403      2.00000
      4     -15.7840      2.00000
      5     -15.5096      2.00000
      6     -15.3826      2.00000
      7     -15.2041      2.00000
      8     -14.9037      2.00000
      9     -14.8426      2.00000
     10     -14.6723      2.00000
     11     -14.5583      2.00000
     12     -14.4839      2.00000
     13     -14.3808      2.00000
     14     -14.2978      2.00000
     15     -14.2715      2.00000
     16     -13.7529      2.00000
     17     -13.4767      2.00000
     18     -13.4341      2.00000
     19     -11.3286      2.00000
     20     -11.1311      2.00000
     21     -10.9305      2.00000
     22     -10.6131      2.00000
     23     -10.3533      2.00000
     24     -10.0638      2.00000
     25      -9.8467      2.00000
     26      -9.7018      2.00000
     27      -9.1238      2.00000
     28      -8.9829      2.00000
     29      -8.9440      2.00000
     30      -8.0726      2.00000
     31      -6.9642      2.00000
     32      -6.7351      2.00000
     33      -6.4923      2.00000
     34      -6.2499      2.00000
     35      -6.1469      2.00000
     36      -6.0536      2.00000
     37      -5.9220      2.00000
     38      -5.7324      2.00000
     39      -5.5185      2.00000
     40      -5.4632      2.00000
     41      -5.4324      2.00000
     42      -5.2995      2.00000
     43      -5.1922      2.00000
     44      -5.1365      2.00000
     45      -5.0558      2.00000
     46      -4.9013      2.00000
     47      -4.8573      2.00000
     48      -4.7173      2.00000
     49      -4.6889      2.00000
     50      -4.6359      2.00000
     51      -4.5504      2.00000
     52      -4.4325      2.00000
     53      -4.4008      2.00000
     54      -4.3341      2.00000
     55      -4.3279      2.00000
     56      -4.2264      2.00000
     57      -4.2181      2.00000
     58      -3.9850      2.00000
     59      -3.9209      2.00000
     60      -3.8767      2.00000
     61      -3.7657      2.00000
     62      -3.7146      2.00000
     63      -3.6794      2.00000
     64      -3.6367      2.00000
     65      -3.5653      2.00000
     66      -3.5295      2.00000
     67      -3.4032      2.00000
     68      -3.3738      2.00000
     69      -3.3202      2.00000
     70      -3.2453      2.00000
     71      -3.1850      2.00000
     72      -3.1001      2.00000
     73      -2.9864      2.00000
     74      -2.8888      2.00000
     75      -2.8504      2.00000
     76      -2.6983      2.00000
     77      -2.6935      2.00000
     78      -2.6298      2.00000
     79      -2.5569      2.00000
     80      -2.5181      2.00000
     81      -2.3177      2.00000
     82      -2.0711      2.00283
     83      -1.7694      2.03721
     84      -1.6765      1.71988
     85      -1.2034     -0.02285
     86      -1.1617     -0.01173
     87      -0.9039     -0.00002
     88      -0.8114     -0.00000
     89      -0.5952     -0.00000
     90      -0.5326     -0.00000
     91      -0.4339     -0.00000
     92      -0.2108     -0.00000
     93      -0.1069     -0.00000
     94      -0.0226     -0.00000
     95       0.1924     -0.00000
     96       0.1956     -0.00000
     97       0.2205     -0.00000
     98       0.3657     -0.00000
     99       0.3943     -0.00000
    100       0.5013     -0.00000
    101       0.5449     -0.00000
    102       0.6894     -0.00000
    103       0.8292     -0.00000
    104       0.8950     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4696      2.00000
      2     -16.2323      2.00000
      3     -15.8579      2.00000
      4     -15.7029      2.00000
      5     -15.4244      2.00000
      6     -15.3057      2.00000
      7     -15.1337      2.00000
      8     -14.8259      2.00000
      9     -14.7771      2.00000
     10     -14.6076      2.00000
     11     -14.5369      2.00000
     12     -14.4442      2.00000
     13     -14.3441      2.00000
     14     -14.2607      2.00000
     15     -14.2261      2.00000
     16     -13.6863      2.00000
     17     -13.4329      2.00000
     18     -13.4199      2.00000
     19     -11.3826      2.00000
     20     -11.1728      2.00000
     21     -10.9368      2.00000
     22     -10.6295      2.00000
     23     -10.3904      2.00000
     24     -10.1093      2.00000
     25      -9.8865      2.00000
     26      -9.7340      2.00000
     27      -9.2576      2.00000
     28      -9.1081      2.00000
     29      -9.0054      2.00000
     30      -8.2118      2.00000
     31      -6.9018      2.00000
     32      -6.6796      2.00000
     33      -6.4758      2.00000
     34      -6.4508      2.00000
     35      -6.3090      2.00000
     36      -6.1418      2.00000
     37      -6.0736      2.00000
     38      -5.9222      2.00000
     39      -5.8396      2.00000
     40      -5.6665      2.00000
     41      -5.6069      2.00000
     42      -5.4727      2.00000
     43      -5.4499      2.00000
     44      -5.4013      2.00000
     45      -5.3001      2.00000
     46      -5.1152      2.00000
     47      -5.0847      2.00000
     48      -4.9264      2.00000
     49      -4.9197      2.00000
     50      -4.8321      2.00000
     51      -4.6179      2.00000
     52      -4.5857      2.00000
     53      -4.5214      2.00000
     54      -4.4959      2.00000
     55      -4.4571      2.00000
     56      -4.4270      2.00000
     57      -4.2978      2.00000
     58      -4.1769      2.00000
     59      -4.1227      2.00000
     60      -3.9896      2.00000
     61      -3.9388      2.00000
     62      -3.9152      2.00000
     63      -3.7501      2.00000
     64      -3.7167      2.00000
     65      -3.5872      2.00000
     66      -3.5725      2.00000
     67      -3.4254      2.00000
     68      -3.3802      2.00000
     69      -3.2234      2.00000
     70      -3.1378      2.00000
     71      -3.0918      2.00000
     72      -3.0739      2.00000
     73      -2.9705      2.00000
     74      -2.9101      2.00000
     75      -2.8505      2.00000
     76      -2.7887      2.00000
     77      -2.7705      2.00000
     78      -2.6695      2.00000
     79      -2.5918      2.00000
     80      -2.5267      2.00000
     81      -2.0521      2.00424
     82      -1.9767      2.01689
     83      -1.7841      2.05414
     84      -1.7387      1.97642
     85      -1.0883     -0.00277
     86      -0.7115     -0.00000
     87      -0.6076     -0.00000
     88      -0.4419     -0.00000
     89      -0.3467     -0.00000
     90      -0.2914     -0.00000
     91      -0.1872     -0.00000
     92      -0.1035     -0.00000
     93       0.0235     -0.00000
     94       0.1116     -0.00000
     95       0.1693     -0.00000
     96       0.3030     -0.00000
     97       0.3171     -0.00000
     98       0.4113     -0.00000
     99       0.5822     -0.00000
    100       0.6202     -0.00000
    101       0.6965     -0.00000
    102       0.7816     -0.00000
    103       0.8408     -0.00000
    104       0.9094     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2172      2.00000
      2     -15.9821      2.00000
      3     -15.6230      2.00000
      4     -15.4713      2.00000
      5     -15.1794      2.00000
      6     -15.0899      2.00000
      7     -14.9440      2.00000
      8     -14.6121      2.00000
      9     -14.6064      2.00000
     10     -14.5234      2.00000
     11     -14.4187      2.00000
     12     -14.3361      2.00000
     13     -14.2624      2.00000
     14     -14.2498      2.00000
     15     -14.0336      2.00000
     16     -13.5172      2.00000
     17     -13.4125      2.00000
     18     -13.3048      2.00000
     19     -11.5258      2.00000
     20     -11.2865      2.00000
     21     -10.9894      2.00000
     22     -10.7184      2.00000
     23     -10.4933      2.00000
     24     -10.2801      2.00000
     25     -10.0759      2.00000
     26      -9.8373      2.00000
     27      -9.6760      2.00000
     28      -9.5176      2.00000
     29      -9.2073      2.00000
     30      -8.6384      2.00000
     31      -7.0836      2.00000
     32      -6.9248      2.00000
     33      -6.8477      2.00000
     34      -6.6565      2.00000
     35      -6.6061      2.00000
     36      -6.4575      2.00000
     37      -6.2588      2.00000
     38      -6.1767      2.00000
     39      -6.0777      2.00000
     40      -5.9678      2.00000
     41      -5.9087      2.00000
     42      -5.7937      2.00000
     43      -5.7592      2.00000
     44      -5.7357      2.00000
     45      -5.6393      2.00000
     46      -5.5042      2.00000
     47      -5.3801      2.00000
     48      -5.3237      2.00000
     49      -5.2648      2.00000
     50      -5.1266      2.00000
     51      -5.0741      2.00000
     52      -4.9853      2.00000
     53      -4.7868      2.00000
     54      -4.7291      2.00000
     55      -4.6691      2.00000
     56      -4.5711      2.00000
     57      -4.4807      2.00000
     58      -4.4127      2.00000
     59      -4.3124      2.00000
     60      -4.2454      2.00000
     61      -4.1361      2.00000
     62      -4.0554      2.00000
     63      -4.0071      2.00000
     64      -3.8451      2.00000
     65      -3.6375      2.00000
     66      -3.5752      2.00000
     67      -3.4425      2.00000
     68      -3.3915      2.00000
     69      -3.3800      2.00000
     70      -3.3416      2.00000
     71      -3.2000      2.00000
     72      -3.1224      2.00000
     73      -3.0764      2.00000
     74      -2.9996      2.00000
     75      -2.9761      2.00000
     76      -2.9296      2.00000
     77      -2.8973      2.00000
     78      -2.8336      2.00000
     79      -2.7376      2.00000
     80      -2.4118      2.00000
     81      -2.2441      2.00003
     82      -2.1474      2.00045
     83      -1.9526      2.02431
     84      -1.9042      2.04424
     85      -0.8516     -0.00000
     86      -0.5035     -0.00000
     87      -0.3884     -0.00000
     88      -0.2875     -0.00000
     89      -0.1196     -0.00000
     90      -0.0341     -0.00000
     91       0.0677     -0.00000
     92       0.1641     -0.00000
     93       0.3977     -0.00000
     94       0.4428     -0.00000
     95       0.5566     -0.00000
     96       0.6019     -0.00000
     97       0.6315     -0.00000
     98       0.7097     -0.00000
     99       0.8338     -0.00000
    100       0.8885     -0.00000
    101       0.9325     -0.00000
    102       0.9861     -0.00000
    103       1.0417     -0.00000
    104       1.1789     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8259      2.00000
      2     -15.5951      2.00000
      3     -15.2804      2.00000
      4     -15.1303      2.00000
      5     -14.8530      2.00000
      6     -14.7598      2.00000
      7     -14.7118      2.00000
      8     -14.6170      2.00000
      9     -14.4319      2.00000
     10     -14.3668      2.00000
     11     -14.3017      2.00000
     12     -14.2067      2.00000
     13     -14.1741      2.00000
     14     -14.1437      2.00000
     15     -13.8095      2.00000
     16     -13.5347      2.00000
     17     -13.2958      2.00000
     18     -13.1200      2.00000
     19     -11.6320      2.00000
     20     -11.3802      2.00000
     21     -11.1150      2.00000
     22     -10.9198      2.00000
     23     -10.6234      2.00000
     24     -10.5516      2.00000
     25     -10.4705      2.00000
     26     -10.3148      2.00000
     27     -10.1330      2.00000
     28     -10.0241      2.00000
     29      -9.5835      2.00000
     30      -9.2720      2.00000
     31      -7.4747      2.00000
     32      -7.3814      2.00000
     33      -7.2399      2.00000
     34      -7.0950      2.00000
     35      -6.4792      2.00000
     36      -6.4178      2.00000
     37      -6.3876      2.00000
     38      -6.3399      2.00000
     39      -6.3006      2.00000
     40      -6.2641      2.00000
     41      -6.2093      2.00000
     42      -6.0935      2.00000
     43      -5.9343      2.00000
     44      -5.8296      2.00000
     45      -5.7619      2.00000
     46      -5.6494      2.00000
     47      -5.5828      2.00000
     48      -5.4338      2.00000
     49      -5.3145      2.00000
     50      -5.3117      2.00000
     51      -5.1850      2.00000
     52      -5.0760      2.00000
     53      -4.9753      2.00000
     54      -4.9202      2.00000
     55      -4.8189      2.00000
     56      -4.8015      2.00000
     57      -4.6399      2.00000
     58      -4.6338      2.00000
     59      -4.5467      2.00000
     60      -4.4910      2.00000
     61      -4.3671      2.00000
     62      -4.2519      2.00000
     63      -4.0015      2.00000
     64      -3.9339      2.00000
     65      -3.8824      2.00000
     66      -3.8386      2.00000
     67      -3.7845      2.00000
     68      -3.6568      2.00000
     69      -3.5832      2.00000
     70      -3.5303      2.00000
     71      -3.4651      2.00000
     72      -3.3339      2.00000
     73      -3.2759      2.00000
     74      -3.2400      2.00000
     75      -3.1200      2.00000
     76      -3.0447      2.00000
     77      -3.0023      2.00000
     78      -2.9324      2.00000
     79      -2.8433      2.00000
     80      -2.6611      2.00000
     81      -2.5556      2.00000
     82      -2.2710      2.00001
     83      -2.1780      2.00020
     84      -2.0091      2.00974
     85      -0.5660     -0.00000
     86      -0.3900     -0.00000
     87      -0.3072     -0.00000
     88      -0.2633     -0.00000
     89      -0.0534     -0.00000
     90      -0.0110     -0.00000
     91       0.1047     -0.00000
     92       0.2082     -0.00000
     93       0.5233     -0.00000
     94       0.5779     -0.00000
     95       0.6760     -0.00000
     96       0.7638     -0.00000
     97       0.8402     -0.00000
     98       0.8638     -0.00000
     99       0.8958     -0.00000
    100       0.9363     -0.00000
    101       1.0495     -0.00000
    102       1.1257     -0.00000
    103       1.2077     -0.00000
    104       1.3210     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3538      2.00000
      2     -15.1292      2.00000
      3     -14.9339      2.00000
      4     -14.9039      2.00000
      5     -14.7775      2.00000
      6     -14.7246      2.00000
      7     -14.6834      2.00000
      8     -14.5641      2.00000
      9     -14.3123      2.00000
     10     -14.3080      2.00000
     11     -14.2057      2.00000
     12     -14.0882      2.00000
     13     -14.0274      2.00000
     14     -13.9089      2.00000
     15     -13.8161      2.00000
     16     -13.7319      2.00000
     17     -13.1531      2.00000
     18     -12.9608      2.00000
     19     -11.4793      2.00000
     20     -11.2889      2.00000
     21     -11.1729      2.00000
     22     -11.1048      2.00000
     23     -10.9891      2.00000
     24     -10.9650      2.00000
     25     -10.8622      2.00000
     26     -10.7261      2.00000
     27     -10.4169      2.00000
     28     -10.1805      2.00000
     29      -9.9612      2.00000
     30      -9.9006      2.00000
     31      -7.6482      2.00000
     32      -7.6267      2.00000
     33      -7.3697      2.00000
     34      -7.3341      2.00000
     35      -6.5638      2.00000
     36      -6.5357      2.00000
     37      -6.4737      2.00000
     38      -6.3486      2.00000
     39      -6.2973      2.00000
     40      -6.2375      2.00000
     41      -6.1738      2.00000
     42      -6.0475      2.00000
     43      -6.0079      2.00000
     44      -5.8716      2.00000
     45      -5.8204      2.00000
     46      -5.7363      2.00000
     47      -5.5351      2.00000
     48      -5.4913      2.00000
     49      -5.3607      2.00000
     50      -5.2609      2.00000
     51      -5.1995      2.00000
     52      -5.1621      2.00000
     53      -5.0940      2.00000
     54      -5.0646      2.00000
     55      -4.9679      2.00000
     56      -4.9192      2.00000
     57      -4.8622      2.00000
     58      -4.7734      2.00000
     59      -4.6934      2.00000
     60      -4.5700      2.00000
     61      -4.5423      2.00000
     62      -4.3778      2.00000
     63      -4.2301      2.00000
     64      -4.1530      2.00000
     65      -3.9745      2.00000
     66      -3.9446      2.00000
     67      -3.8589      2.00000
     68      -3.7899      2.00000
     69      -3.7270      2.00000
     70      -3.6412      2.00000
     71      -3.6290      2.00000
     72      -3.5979      2.00000
     73      -3.5377      2.00000
     74      -3.4856      2.00000
     75      -3.1608      2.00000
     76      -3.0720      2.00000
     77      -2.9911      2.00000
     78      -2.9471      2.00000
     79      -2.8803      2.00000
     80      -2.8562      2.00000
     81      -2.7184      2.00000
     82      -2.5672      2.00000
     83      -2.1616      2.00031
     84      -2.0125      2.00916
     85      -0.4286     -0.00000
     86      -0.2831     -0.00000
     87      -0.2325     -0.00000
     88      -0.0613     -0.00000
     89      -0.0310     -0.00000
     90       0.1821     -0.00000
     91       0.2291     -0.00000
     92       0.2929     -0.00000
     93       0.4708     -0.00000
     94       0.5719     -0.00000
     95       0.6332     -0.00000
     96       0.7026     -0.00000
     97       0.7343     -0.00000
     98       0.8099     -0.00000
     99       0.8496     -0.00000
    100       0.8834     -0.00000
    101       0.9841     -0.00000
    102       1.0704     -0.00000
    103       1.1659     -0.00000
    104       1.2064     -0.00000


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


 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
 42.405 -71.815  -0.000  -0.023  -0.056  -0.000  -0.038  -0.091
-71.815 124.119   0.000   0.039   0.094   0.000   0.063   0.151
 -0.000   0.000   9.656   0.000  -0.000  15.388   0.000  -0.000
 -0.023   0.039   0.000   9.655  -0.002   0.000  15.385  -0.003
 -0.056   0.094  -0.000  -0.002   9.651  -0.000  -0.003  15.380
 -0.000   0.000  15.388   0.000  -0.000  24.531   0.000  -0.000
 -0.038   0.063   0.000  15.385  -0.003   0.000  24.527  -0.004
 -0.091   0.151  -0.000  -0.003  15.380  -0.000  -0.004  24.519
 -0.000   0.000  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.001   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.011  -0.023   0.000   0.110   0.253   0.000  -0.025  -0.062   0.000   0.000  -0.001   0.025   0.011
 -0.023   0.013   0.000  -0.044  -0.098   0.000   0.012   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.451   0.000   0.000  -0.725   0.000   0.000  -0.071   0.015   0.000   0.000   0.000
  0.110  -0.044   0.000   2.672   0.337   0.000  -0.810  -0.112   0.000   0.000  -0.039  -0.134  -0.066
  0.253  -0.098   0.000   0.337   2.851   0.000  -0.111  -0.826   0.000   0.000   0.017  -0.106  -0.094
  0.000   0.000  -0.725   0.000   0.000   0.236   0.000   0.000   0.020  -0.005   0.000   0.000   0.000
 -0.025   0.012   0.000  -0.810  -0.111   0.000   0.269   0.042   0.000   0.000   0.012   0.042   0.021
 -0.062   0.026   0.000  -0.112  -0.826   0.000   0.042   0.269   0.000   0.000  -0.005   0.035   0.030
  0.000   0.000  -0.071   0.000   0.000   0.020   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.015   0.000   0.000  -0.005   0.000   0.000  -0.016   0.035   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.039   0.017   0.000   0.012  -0.005   0.000   0.000   0.011   0.001   0.000
  0.025  -0.005   0.000  -0.134  -0.106   0.000   0.042   0.035   0.000   0.000   0.001   0.033   0.015
  0.011  -0.003   0.000  -0.066  -0.094   0.000   0.021   0.030   0.000   0.000   0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0978: real time      0.0978
    FORLOC:  cpu time      0.0038: real time      0.0038
    FORNL :  cpu time      0.4760: real time      0.4761
    STRESS:  cpu time      0.9285: real time      0.9383
    FORCOR:  cpu time      0.0349: real time      0.0349
    FORHAR:  cpu time      0.0109: real time      0.0109
    MIXING:  cpu time      0.0008: real time      0.0008
    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    22.18944    22.18944    22.18944
  Ewald   15234.42105 19453.31270-19648.97359    -0.00000    -0.00000   191.62757
  Hartree 16875.46063 20575.36561-16362.29316     0.00000    -0.00000   323.08420
  E(xc)    -614.30551  -613.31472  -618.48196     0.00000     0.00000    -1.69565
  Local  -35128.26437-43027.82412 32972.91151     0.00000    -0.00000  -523.96055
  n-local  2287.12156  2289.12220  2310.40593     0.00000    -0.00000     9.05340
  augment  -522.28792  -519.63340  -527.72574    -0.00000    -0.00000    -2.69588
  Kinetic  1845.12283  1816.56968  1849.40992     0.00000    -0.00000     4.62158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.54228    -4.21261    -2.55765     0.00000     0.00000     0.03468
  in kB      -0.37042    -2.87754    -1.74707     0.00000     0.00000     0.02369
  external pressure =       -1.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.323E+02 0.185E-12 -.189E+03   0.415E+02 -.919E-14 0.193E+03   -.915E+01 -.212E-23 -.395E+01   -.311E-02 -.510E-14 -.241E-02
   -.572E+02 -.106E-11 0.892E+02   0.591E+02 0.124E-13 -.994E+02   -.191E+01 -.144E-23 0.102E+02   0.995E-03 0.637E-14 -.273E-02
   0.822E+02 0.399E-12 0.344E+03   -.802E+02 -.625E-14 -.355E+03   -.225E+01 0.144E-23 0.108E+02   -.526E-04 -.443E-15 0.216E-03
   0.219E+02 0.652E-12 0.182E+03   -.311E+02 0.556E-14 -.186E+03   0.926E+01 0.778E-24 0.380E+01   -.129E-02 0.920E-14 -.267E-02
   -.770E+02 0.130E-12 -.330E+03   0.744E+02 -.585E-14 0.341E+03   0.260E+01 -.113E-24 -.104E+02   0.311E-02 0.328E-13 -.941E-04
   0.604E+02 0.819E-13 -.938E+02   -.624E+02 -.785E-14 0.104E+03   0.218E+01 0.322E-24 -.108E+02   0.585E-03 -.968E-15 -.510E-03
   0.175E+03 -.355E-12 -.213E+03   -.179E+03 -.382E-14 0.201E+03   0.353E+01 -.567E-25 0.117E+02   -.205E-02 0.483E-15 0.334E-02
   -.184E+02 0.168E-12 -.351E+03   0.262E+02 0.306E-14 0.360E+03   -.779E+01 0.830E-24 -.938E+01   0.577E-03 -.148E-14 0.124E-02
   0.485E+02 -.389E-13 0.162E+02   -.404E+02 -.367E-14 -.829E+01   -.843E+01 0.392E-24 -.767E+01   -.142E-02 0.274E-14 -.457E-03
   -.187E+03 0.256E-12 0.202E+03   0.191E+03 -.116E-13 -.191E+03   -.406E+01 0.197E-24 -.114E+02   0.546E-03 0.902E-14 -.467E-02
   -.310E+02 0.242E-11 -.181E+02   0.222E+02 0.402E-14 0.106E+02   0.879E+01 -.132E-23 0.744E+01   0.329E-02 -.264E-13 -.231E-02
   0.933E+01 -.750E-12 0.362E+03   -.157E+02 -.604E-14 -.371E+03   0.700E+01 0.211E-25 0.969E+01   0.691E-03 -.111E-14 0.467E-03
   0.219E+03 -.380E-14 -.433E+03   -.221E+03 -.262E-14 0.437E+03   0.219E+01 0.404E-24 -.481E+01   0.516E-03 -.693E-16 0.558E-03
   0.135E+03 -.142E-13 -.310E+02   -.139E+03 0.587E-15 0.298E+02   0.381E+01 0.743E-24 0.118E+01   -.426E-02 -.251E-13 -.407E-02
   0.494E+02 0.594E-13 -.394E+03   -.545E+02 0.849E-14 0.394E+03   0.511E+01 0.335E-24 0.124E+00   0.230E-02 0.649E-14 0.770E-03
   0.177E+03 -.501E-12 0.216E+03   -.182E+03 0.253E-14 -.218E+03   0.485E+01 -.176E-24 0.233E+01   -.704E-03 -.219E-13 -.755E-03
   -.419E+02 0.168E-11 -.393E+03   0.410E+02 -.447E-14 0.397E+03   0.933E+00 -.297E-24 -.401E+01   0.737E-03 -.412E-13 -.441E-02
   0.754E+02 -.114E-11 -.841E+02   -.763E+02 -.463E-14 0.878E+02   0.993E+00 -.407E-24 -.396E+01   -.575E-03 0.271E-14 -.814E-03
   -.222E+03 -.743E-12 0.435E+03   0.223E+03 0.107E-13 -.440E+03   -.148E+01 0.224E-24 0.558E+01   0.430E-03 -.143E-13 -.230E-02
   -.144E+03 0.993E-12 0.188E+02   0.148E+03 -.339E-14 -.177E+02   -.367E+01 -.311E-23 -.108E+01   -.915E-03 0.132E-14 0.767E-03
   -.161E+03 -.243E-13 -.219E+03   0.166E+03 -.324E-14 0.222E+03   -.473E+01 0.182E-23 -.247E+01   0.332E-02 0.319E-13 -.275E-02
   -.527E+02 -.184E-12 0.389E+03   0.575E+02 0.982E-14 -.388E+03   -.530E+01 -.128E-24 -.967E+00   0.878E-03 0.366E-15 0.202E-03
   -.678E+02 -.136E-13 0.975E+02   0.687E+02 -.124E-13 -.102E+03   -.862E+00 0.144E-23 0.408E+01   0.258E-02 0.121E-13 -.792E-02
   0.409E+02 0.568E-13 0.395E+03   -.399E+02 0.424E-14 -.399E+03   -.110E+01 0.101E-24 0.388E+01   0.272E-03 0.660E-14 -.365E-03
   -.177E+03 0.689E-12 -.394E+03   0.180E+03 0.172E-13 0.397E+03   -.340E+01 -.363E-25 -.329E+01   0.698E-02 -.151E-12 -.236E-02
   0.370E+02 0.965E-13 -.267E+02   -.334E+02 0.453E-14 0.300E+02   -.368E+01 -.410E-24 -.328E+01   0.126E-02 -.159E-14 -.350E-03
   -.624E+02 0.886E-14 0.435E+03   0.617E+02 -.164E-14 -.440E+03   0.853E+00 -.850E-24 0.490E+01   0.196E-02 0.117E-14 -.260E-02
   -.396E+02 0.169E-12 0.277E+02   0.363E+02 -.156E-13 -.313E+02   0.330E+01 0.134E-23 0.352E+01   0.243E-02 -.179E-13 -.208E-03
   0.190E+03 -.127E-12 0.400E+03   -.193E+03 0.397E-14 -.404E+03   0.365E+01 0.769E-25 0.304E+01   -.602E-03 0.410E-14 0.621E-03
   0.499E+02 0.145E-11 -.440E+03   -.487E+02 0.933E-14 0.445E+03   -.116E+01 -.300E-23 -.473E+01   -.135E-01 -.943E-14 0.126E-02
 -----------------------------------------------------------------------------------------------
   -.741E-01 0.454E-11 -.911E-01   0.426E-13 -.586E-14 0.114E-12   0.699E-01 -.300E-23 0.129E+00   0.498E-02 -.191E-12 -.353E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.61973     -0.00000      6.01181        -0.026616     -0.000000     -0.042068
     14.01772      1.92970      5.73126         0.000738      0.000000     -0.014609
     23.95766      1.92970      0.31466        -0.302581      0.000000      0.320740
      6.74924      1.92970      2.66556        -0.017401     -0.000000      0.066751
     16.39754      0.00000      8.22071         0.017338      0.000000     -0.015361
      0.46960      0.00000      2.95473         0.143940     -0.000000     -0.255726
      4.09875      1.92970      6.62210        -0.041127      0.000000     -0.023683
     11.59484     -0.00000      8.35155         0.020564      0.000000     -0.012582
     21.58880      0.00000      2.99462        -0.324236      0.000000      0.258116
     10.28747      0.00000      2.14245        -0.038887     -0.000000     -0.757685
     18.82018      1.92970      5.58278        -0.001815     -0.000000     -0.041136
      2.83872      1.92970      0.27477         0.622456     -0.000000      0.324950
      3.35670     -0.00000      8.07565        -0.008792      0.000000     -0.020557
      5.69019      0.00000      4.48864        -0.026683     -0.000000     -0.002753
      9.96985      1.92970      8.17039         0.041707      0.000000     -0.008459
     19.93103      1.92970      2.66013         0.185291      0.000000     -0.008369
     14.24203      1.92970      8.15588         0.021923      0.000000      0.014157
     24.11857      1.92970      2.79232         0.071483      0.000000     -0.232745
     10.91180      1.92970      0.57055        -0.024470     -0.000000      0.606930
      8.67847      1.92970      4.20342         0.039951      0.000000     -0.003397
     20.44096      0.00000      5.95904        -0.019048      0.000000      0.010689
      4.49623      0.00000      0.60926        -0.508848      0.000000     -0.254663
     16.14900      0.00000      5.77793         0.007244      0.000000      0.036831
      0.30895      0.00000      0.47684        -0.047394      0.000000      0.264450
     18.24589      1.92970      8.09355        -0.013819     -0.000000      0.011990
      2.34131      1.92970      2.75597        -0.098507      0.000000     -0.045862
      7.93714      0.00000      1.20531         0.162664      0.000000      0.172680
     12.12974      0.00000      5.88810         0.005845      0.000000     -0.004506
     22.08595      0.00000      0.51342         0.153338     -0.000000     -0.360056
      6.44297      1.92970      7.50057         0.005740     -0.000000      0.015934
 -----------------------------------------------------------------------------------
    total drift:                                0.000781      0.000000      0.002309


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.24296940 eV

  energy  without entropy=     -130.26154428  energy(sigma->0) =     -130.24916103
 
 d Force = 0.2117604E-02[ 0.770E-03, 0.346E-02]  d Energy = 0.2125831E-02-0.823E-05
 d Force = 0.7051523E+00[ 0.689E+00, 0.721E+00]  d Ewald  = 0.7051431E+00 0.919E-05


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


    POTLOK:  cpu time      0.0363: real time      0.0363


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


 stress matrix after NEB project (eV)
     -0.54228      0.00000      0.03468
      0.00000     -4.21261      0.00000
      0.03468      0.00000     -2.55765
  FORCES: max atom, RMS     0.049781    0.022832
  FORCE total and by dimension    0.125055    0.042068
  Stress total and by dimension    4.958243    4.212615
 Conjugate gradient step on ions:
 trial-energy change:   -0.002126  1 .order   -0.002118   -0.003465   -0.000770
  (g-gl).g = 0.178E-02      g.g   = 0.178E-02  gl.gl    = 0.221E-02
 g(Force)  = 0.178E-02   g(Stress)= 0.000E+00 ortho     = 0.504E-04
 gamma     =   0.80730
 trial     =   1.90796
 opt step  =   2.45337  (harmonic =   2.45337) maximal distance =0.01566622
 next E    =  -130.243071   (d E  =  -0.00223)


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


    WAVPRE:  cpu time      0.0094: real time      0.0206
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1446: real time      0.1446
     LOOP+:  cpu time     15.8191: real time     15.9568


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


    POTLOK:  cpu time      0.0333: real time      0.0338
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.6671: real time      1.6677
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0963: real time      0.0963
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8000: real time      1.8011

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.4242293E-03  (-0.8250467E-02)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6663482 magnetization 

 Broyden mixing:
  rms(total) = 0.19278E-01    rms(broyden)= 0.19278E-01
  rms(prec ) = 0.19396E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.58152724
  -Hartree energ DENC   =    -21088.27386525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53215275
  PAW double counting   =     12695.28523006   -11992.84939364
  entropy T*S    EENTRO =         0.01860592
  eigenvalues    EBANDS =     -1257.82718646
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24254254 eV

  energy without entropy =     -130.26114846  energy(sigma->0) =     -130.24874452


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




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


    POTLOK:  cpu time      0.0346: real time      0.0449
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9464: real time      1.9512
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0976: real time      0.0976
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0818: real time      2.0969

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.5843120E-03  (-0.6749720E-03)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6660536 magnetization 

 Broyden mixing:
  rms(total) = 0.75632E-02    rms(broyden)= 0.75626E-02
  rms(prec ) = 0.77264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7497
  0.7497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.58152724
  -Hartree energ DENC   =    -21088.32747319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53217876
  PAW double counting   =     12695.84354770   -11993.40795927
  entropy T*S    EENTRO =         0.01867262
  eigenvalues    EBANDS =     -1257.77395553
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24312685 eV

  energy without entropy =     -130.26179947  energy(sigma->0) =     -130.24935106


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0342: real time      0.0451
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9857: real time      1.9867
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1197: real time      2.1318

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.2293547E-04  (-0.2049000E-04)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6660155 magnetization 

 Broyden mixing:
  rms(total) = 0.48638E-02    rms(broyden)= 0.48638E-02
  rms(prec ) = 0.49475E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  0.8026  0.8026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.58152724
  -Hartree energ DENC   =    -21088.33674916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53207072
  PAW double counting   =     12695.74949598   -11993.31400336
  entropy T*S    EENTRO =         0.01862101
  eigenvalues    EBANDS =     -1257.76461724
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24310392 eV

  energy without entropy =     -130.26172493  energy(sigma->0) =     -130.24931092


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0339: real time      0.0436
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9002: real time      1.9013
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0973: real time      0.0973
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.0350: real time      2.0458

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.7642608E-05  (-0.4155893E-05)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6659990 magnetization 

 Broyden mixing:
  rms(total) = 0.31656E-02    rms(broyden)= 0.31656E-02
  rms(prec ) = 0.32061E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9643
  0.7407  1.0761  1.0761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.58152724
  -Hartree energ DENC   =    -21088.34234182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53195110
  PAW double counting   =     12695.88219862   -11993.44678542
  entropy T*S    EENTRO =         0.01860715
  eigenvalues    EBANDS =     -1257.75904329
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24309628 eV

  energy without entropy =     -130.26170343  energy(sigma->0) =     -130.24929866


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0342: real time      0.0457
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.2541: real time      1.2549
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2910: real time      1.3033

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.1756624E-05  (-0.6636402E-06)
 number of electron     167.9999928 magnetization 
 augmentation part      -24.6659990 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.58152724
  -Hartree energ DENC   =    -21088.35166169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53184347
  PAW double counting   =     12696.08311881   -11993.64780488
  entropy T*S    EENTRO =         0.01860469
  eigenvalues    EBANDS =     -1257.74972755
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24309452 eV

  energy without entropy =     -130.26169921  energy(sigma->0) =     -130.24929608


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5874       2 -95.4359       3 -95.6584       4 -94.5705       5 -95.4129
       6 -95.6599       7 -94.4207       8 -95.2984       9 -95.4235      10 -94.4559
      11 -95.3974      12 -95.4464      13 -92.2174      14 -92.5158      15 -93.1220
      16 -93.3289      17 -93.3557      18 -93.6589      19 -92.1255      20 -92.5797
      21 -93.3291      22 -93.1646      23 -93.4134      24 -93.6803      25 -93.4424
      26 -93.6891      27 -92.6727      28 -93.5283      29 -93.5700      30 -92.6721
 
 
 
 E-fermi :  -1.5794     XC(G=0):  -3.5710     alpha+bet : -3.4022

 Fermi energy:        -1.5794120550

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5565      2.00000
      2     -16.3155      2.00000
      3     -15.9411      2.00000
      4     -15.7839      2.00000
      5     -15.5078      2.00000
      6     -15.3822      2.00000
      7     -15.2037      2.00000
      8     -14.9050      2.00000
      9     -14.8428      2.00000
     10     -14.6721      2.00000
     11     -14.5585      2.00000
     12     -14.4834      2.00000
     13     -14.3797      2.00000
     14     -14.3006      2.00000
     15     -14.2679      2.00000
     16     -13.7533      2.00000
     17     -13.4774      2.00000
     18     -13.4330      2.00000
     19     -11.3288      2.00000
     20     -11.1288      2.00000
     21     -10.9309      2.00000
     22     -10.6122      2.00000
     23     -10.3526      2.00000
     24     -10.0640      2.00000
     25      -9.8450      2.00000
     26      -9.7005      2.00000
     27      -9.1237      2.00000
     28      -8.9818      2.00000
     29      -8.9430      2.00000
     30      -8.0727      2.00000
     31      -6.9648      2.00000
     32      -6.7340      2.00000
     33      -6.4920      2.00000
     34      -6.2499      2.00000
     35      -6.1446      2.00000
     36      -6.0524      2.00000
     37      -5.9207      2.00000
     38      -5.7327      2.00000
     39      -5.5177      2.00000
     40      -5.4632      2.00000
     41      -5.4310      2.00000
     42      -5.2999      2.00000
     43      -5.1914      2.00000
     44      -5.1365      2.00000
     45      -5.0551      2.00000
     46      -4.9012      2.00000
     47      -4.8566      2.00000
     48      -4.7159      2.00000
     49      -4.6888      2.00000
     50      -4.6357      2.00000
     51      -4.5504      2.00000
     52      -4.4327      2.00000
     53      -4.4010      2.00000
     54      -4.3330      2.00000
     55      -4.3278      2.00000
     56      -4.2254      2.00000
     57      -4.2213      2.00000
     58      -3.9843      2.00000
     59      -3.9190      2.00000
     60      -3.8760      2.00000
     61      -3.7681      2.00000
     62      -3.7147      2.00000
     63      -3.6796      2.00000
     64      -3.6369      2.00000
     65      -3.5641      2.00000
     66      -3.5269      2.00000
     67      -3.4028      2.00000
     68      -3.3737      2.00000
     69      -3.3164      2.00000
     70      -3.2454      2.00000
     71      -3.1853      2.00000
     72      -3.0995      2.00000
     73      -2.9876      2.00000
     74      -2.8891      2.00000
     75      -2.8492      2.00000
     76      -2.6984      2.00000
     77      -2.6933      2.00000
     78      -2.6299      2.00000
     79      -2.5560      2.00000
     80      -2.5172      2.00000
     81      -2.3178      2.00000
     82      -2.0708      2.00280
     83      -1.7702      2.03928
     84      -1.6756      1.71898
     85      -1.2035     -0.02313
     86      -1.1624     -0.01203
     87      -0.9032     -0.00002
     88      -0.8102     -0.00000
     89      -0.5946     -0.00000
     90      -0.5322     -0.00000
     91      -0.4333     -0.00000
     92      -0.2108     -0.00000
     93      -0.1064     -0.00000
     94      -0.0242     -0.00000
     95       0.1930     -0.00000
     96       0.1956     -0.00000
     97       0.2201     -0.00000
     98       0.3689     -0.00000
     99       0.3933     -0.00000
    100       0.4999     -0.00000
    101       0.5459     -0.00000
    102       0.6898     -0.00000
    103       0.8291     -0.00000
    104       0.8960     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4698      2.00000
      2     -16.2294      2.00000
      3     -15.8586      2.00000
      4     -15.7028      2.00000
      5     -15.4226      2.00000
      6     -15.3053      2.00000
      7     -15.1333      2.00000
      8     -14.8271      2.00000
      9     -14.7775      2.00000
     10     -14.6075      2.00000
     11     -14.5370      2.00000
     12     -14.4437      2.00000
     13     -14.3431      2.00000
     14     -14.2571      2.00000
     15     -14.2288      2.00000
     16     -13.6867      2.00000
     17     -13.4337      2.00000
     18     -13.4187      2.00000
     19     -11.3828      2.00000
     20     -11.1706      2.00000
     21     -10.9371      2.00000
     22     -10.6286      2.00000
     23     -10.3898      2.00000
     24     -10.1095      2.00000
     25      -9.8849      2.00000
     26      -9.7328      2.00000
     27      -9.2575      2.00000
     28      -9.1067      2.00000
     29      -9.0047      2.00000
     30      -8.2120      2.00000
     31      -6.9024      2.00000
     32      -6.6788      2.00000
     33      -6.4759      2.00000
     34      -6.4505      2.00000
     35      -6.3069      2.00000
     36      -6.1415      2.00000
     37      -6.0735      2.00000
     38      -5.9210      2.00000
     39      -5.8367      2.00000
     40      -5.6679      2.00000
     41      -5.6063      2.00000
     42      -5.4708      2.00000
     43      -5.4498      2.00000
     44      -5.4008      2.00000
     45      -5.2996      2.00000
     46      -5.1150      2.00000
     47      -5.0842      2.00000
     48      -4.9258      2.00000
     49      -4.9193      2.00000
     50      -4.8321      2.00000
     51      -4.6196      2.00000
     52      -4.5871      2.00000
     53      -4.5223      2.00000
     54      -4.4956      2.00000
     55      -4.4568      2.00000
     56      -4.4280      2.00000
     57      -4.2960      2.00000
     58      -4.1766      2.00000
     59      -4.1225      2.00000
     60      -3.9887      2.00000
     61      -3.9384      2.00000
     62      -3.9146      2.00000
     63      -3.7476      2.00000
     64      -3.7153      2.00000
     65      -3.5868      2.00000
     66      -3.5706      2.00000
     67      -3.4243      2.00000
     68      -3.3807      2.00000
     69      -3.2239      2.00000
     70      -3.1379      2.00000
     71      -3.0918      2.00000
     72      -3.0745      2.00000
     73      -2.9702      2.00000
     74      -2.9094      2.00000
     75      -2.8494      2.00000
     76      -2.7874      2.00000
     77      -2.7700      2.00000
     78      -2.6696      2.00000
     79      -2.5911      2.00000
     80      -2.5276      2.00000
     81      -2.0521      2.00417
     82      -1.9757      2.01696
     83      -1.7849      2.05552
     84      -1.7376      1.97550
     85      -1.0882     -0.00281
     86      -0.7106     -0.00000
     87      -0.6084     -0.00000
     88      -0.4422     -0.00000
     89      -0.3449     -0.00000
     90      -0.2913     -0.00000
     91      -0.1868     -0.00000
     92      -0.1033     -0.00000
     93       0.0246     -0.00000
     94       0.1127     -0.00000
     95       0.1698     -0.00000
     96       0.3041     -0.00000
     97       0.3161     -0.00000
     98       0.4116     -0.00000
     99       0.5811     -0.00000
    100       0.6202     -0.00000
    101       0.6962     -0.00000
    102       0.7826     -0.00000
    103       0.8408     -0.00000
    104       0.9111     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2173      2.00000
      2     -15.9791      2.00000
      3     -15.6236      2.00000
      4     -15.4711      2.00000
      5     -15.1778      2.00000
      6     -15.0893      2.00000
      7     -14.9436      2.00000
      8     -14.6124      2.00000
      9     -14.6077      2.00000
     10     -14.5236      2.00000
     11     -14.4184      2.00000
     12     -14.3355      2.00000
     13     -14.2588      2.00000
     14     -14.2493      2.00000
     15     -14.0360      2.00000
     16     -13.5176      2.00000
     17     -13.4115      2.00000
     18     -13.3056      2.00000
     19     -11.5260      2.00000
     20     -11.2847      2.00000
     21     -10.9897      2.00000
     22     -10.7177      2.00000
     23     -10.4930      2.00000
     24     -10.2802      2.00000
     25     -10.0746      2.00000
     26      -9.8367      2.00000
     27      -9.6759      2.00000
     28      -9.5160      2.00000
     29      -9.2071      2.00000
     30      -8.6387      2.00000
     31      -7.0840      2.00000
     32      -6.9241      2.00000
     33      -6.8473      2.00000
     34      -6.6568      2.00000
     35      -6.6035      2.00000
     36      -6.4570      2.00000
     37      -6.2577      2.00000
     38      -6.1770      2.00000
     39      -6.0769      2.00000
     40      -5.9667      2.00000
     41      -5.9080      2.00000
     42      -5.7935      2.00000
     43      -5.7585      2.00000
     44      -5.7347      2.00000
     45      -5.6382      2.00000
     46      -5.5046      2.00000
     47      -5.3792      2.00000
     48      -5.3237      2.00000
     49      -5.2648      2.00000
     50      -5.1249      2.00000
     51      -5.0755      2.00000
     52      -4.9846      2.00000
     53      -4.7870      2.00000
     54      -4.7295      2.00000
     55      -4.6695      2.00000
     56      -4.5722      2.00000
     57      -4.4809      2.00000
     58      -4.4111      2.00000
     59      -4.3105      2.00000
     60      -4.2448      2.00000
     61      -4.1356      2.00000
     62      -4.0557      2.00000
     63      -4.0065      2.00000
     64      -3.8429      2.00000
     65      -3.6364      2.00000
     66      -3.5748      2.00000
     67      -3.4419      2.00000
     68      -3.3925      2.00000
     69      -3.3806      2.00000
     70      -3.3410      2.00000
     71      -3.1987      2.00000
     72      -3.1223      2.00000
     73      -3.0770      2.00000
     74      -2.9992      2.00000
     75      -2.9759      2.00000
     76      -2.9279      2.00000
     77      -2.8959      2.00000
     78      -2.8334      2.00000
     79      -2.7380      2.00000
     80      -2.4127      2.00000
     81      -2.2421      2.00003
     82      -2.1462      2.00046
     83      -1.9538      2.02366
     84      -1.9033      2.04432
     85      -0.8516     -0.00000
     86      -0.5025     -0.00000
     87      -0.3883     -0.00000
     88      -0.2866     -0.00000
     89      -0.1191     -0.00000
     90      -0.0340     -0.00000
     91       0.0680     -0.00000
     92       0.1652     -0.00000
     93       0.3979     -0.00000
     94       0.4437     -0.00000
     95       0.5572     -0.00000
     96       0.6021     -0.00000
     97       0.6319     -0.00000
     98       0.7115     -0.00000
     99       0.8338     -0.00000
    100       0.8892     -0.00000
    101       0.9334     -0.00000
    102       0.9875     -0.00000
    103       1.0417     -0.00000
    104       1.1797     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8261      2.00000
      2     -15.5920      2.00000
      3     -15.2808      2.00000
      4     -15.1298      2.00000
      5     -14.8528      2.00000
      6     -14.7579      2.00000
      7     -14.7110      2.00000
      8     -14.6171      2.00000
      9     -14.4313      2.00000
     10     -14.3655      2.00000
     11     -14.3019      2.00000
     12     -14.2078      2.00000
     13     -14.1722      2.00000
     14     -14.1434      2.00000
     15     -13.8109      2.00000
     16     -13.5325      2.00000
     17     -13.2981      2.00000
     18     -13.1210      2.00000
     19     -11.6322      2.00000
     20     -11.3790      2.00000
     21     -11.1152      2.00000
     22     -10.9193      2.00000
     23     -10.6235      2.00000
     24     -10.5517      2.00000
     25     -10.4697      2.00000
     26     -10.3147      2.00000
     27     -10.1312      2.00000
     28     -10.0243      2.00000
     29      -9.5840      2.00000
     30      -9.2725      2.00000
     31      -7.4750      2.00000
     32      -7.3816      2.00000
     33      -7.2378      2.00000
     34      -7.0918      2.00000
     35      -6.4800      2.00000
     36      -6.4179      2.00000
     37      -6.3868      2.00000
     38      -6.3402      2.00000
     39      -6.2992      2.00000
     40      -6.2613      2.00000
     41      -6.2094      2.00000
     42      -6.0920      2.00000
     43      -5.9343      2.00000
     44      -5.8279      2.00000
     45      -5.7621      2.00000
     46      -5.6482      2.00000
     47      -5.5831      2.00000
     48      -5.4340      2.00000
     49      -5.3149      2.00000
     50      -5.3114      2.00000
     51      -5.1842      2.00000
     52      -5.0750      2.00000
     53      -4.9759      2.00000
     54      -4.9196      2.00000
     55      -4.8191      2.00000
     56      -4.8020      2.00000
     57      -4.6381      2.00000
     58      -4.6329      2.00000
     59      -4.5461      2.00000
     60      -4.4901      2.00000
     61      -4.3672      2.00000
     62      -4.2507      2.00000
     63      -4.0019      2.00000
     64      -3.9340      2.00000
     65      -3.8826      2.00000
     66      -3.8387      2.00000
     67      -3.7846      2.00000
     68      -3.6566      2.00000
     69      -3.5824      2.00000
     70      -3.5302      2.00000
     71      -3.4638      2.00000
     72      -3.3334      2.00000
     73      -3.2755      2.00000
     74      -3.2389      2.00000
     75      -3.1198      2.00000
     76      -3.0442      2.00000
     77      -2.9999      2.00000
     78      -2.9328      2.00000
     79      -2.8427      2.00000
     80      -2.6597      2.00000
     81      -2.5569      2.00000
     82      -2.2711      2.00001
     83      -2.1773      2.00020
     84      -2.0088      2.00967
     85      -0.5661     -0.00000
     86      -0.3903     -0.00000
     87      -0.3067     -0.00000
     88      -0.2615     -0.00000
     89      -0.0525     -0.00000
     90      -0.0105     -0.00000
     91       0.1043     -0.00000
     92       0.2098     -0.00000
     93       0.5235     -0.00000
     94       0.5786     -0.00000
     95       0.6755     -0.00000
     96       0.7647     -0.00000
     97       0.8404     -0.00000
     98       0.8652     -0.00000
     99       0.8971     -0.00000
    100       0.9376     -0.00000
    101       1.0508     -0.00000
    102       1.1277     -0.00000
    103       1.2083     -0.00000
    104       1.3222     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3539      2.00000
      2     -15.1258      2.00000
      3     -14.9341      2.00000
      4     -14.9040      2.00000
      5     -14.7757      2.00000
      6     -14.7245      2.00000
      7     -14.6800      2.00000
      8     -14.5634      2.00000
      9     -14.3132      2.00000
     10     -14.3078      2.00000
     11     -14.2081      2.00000
     12     -14.0863      2.00000
     13     -14.0264      2.00000
     14     -13.9099      2.00000
     15     -13.8129      2.00000
     16     -13.7321      2.00000
     17     -13.1569      2.00000
     18     -12.9620      2.00000
     19     -11.4795      2.00000
     20     -11.2889      2.00000
     21     -11.1725      2.00000
     22     -11.1043      2.00000
     23     -10.9892      2.00000
     24     -10.9653      2.00000
     25     -10.8615      2.00000
     26     -10.7238      2.00000
     27     -10.4174      2.00000
     28     -10.1814      2.00000
     29      -9.9620      2.00000
     30      -9.9010      2.00000
     31      -7.6484      2.00000
     32      -7.6268      2.00000
     33      -7.3667      2.00000
     34      -7.3307      2.00000
     35      -6.5621      2.00000
     36      -6.5337      2.00000
     37      -6.4744      2.00000
     38      -6.3489      2.00000
     39      -6.2964      2.00000
     40      -6.2358      2.00000
     41      -6.1741      2.00000
     42      -6.0472      2.00000
     43      -6.0076      2.00000
     44      -5.8702      2.00000
     45      -5.8205      2.00000
     46      -5.7349      2.00000
     47      -5.5354      2.00000
     48      -5.4913      2.00000
     49      -5.3607      2.00000
     50      -5.2602      2.00000
     51      -5.1994      2.00000
     52      -5.1617      2.00000
     53      -5.0937      2.00000
     54      -5.0628      2.00000
     55      -4.9683      2.00000
     56      -4.9186      2.00000
     57      -4.8606      2.00000
     58      -4.7734      2.00000
     59      -4.6937      2.00000
     60      -4.5693      2.00000
     61      -4.5414      2.00000
     62      -4.3782      2.00000
     63      -4.2302      2.00000
     64      -4.1526      2.00000
     65      -3.9749      2.00000
     66      -3.9442      2.00000
     67      -3.8589      2.00000
     68      -3.7887      2.00000
     69      -3.7271      2.00000
     70      -3.6401      2.00000
     71      -3.6293      2.00000
     72      -3.5969      2.00000
     73      -3.5373      2.00000
     74      -3.4852      2.00000
     75      -3.1603      2.00000
     76      -3.0718      2.00000
     77      -2.9885      2.00000
     78      -2.9471      2.00000
     79      -2.8800      2.00000
     80      -2.8547      2.00000
     81      -2.7196      2.00000
     82      -2.5678      2.00000
     83      -2.1609      2.00031
     84      -2.0124      2.00906
     85      -0.4285     -0.00000
     86      -0.2832     -0.00000
     87      -0.2306     -0.00000
     88      -0.0611     -0.00000
     89      -0.0302     -0.00000
     90       0.1826     -0.00000
     91       0.2299     -0.00000
     92       0.2931     -0.00000
     93       0.4711     -0.00000
     94       0.5721     -0.00000
     95       0.6338     -0.00000
     96       0.7030     -0.00000
     97       0.7332     -0.00000
     98       0.8103     -0.00000
     99       0.8507     -0.00000
    100       0.8847     -0.00000
    101       0.9879     -0.00000
    102       1.0718     -0.00000
    103       1.1669     -0.00000
    104       1.2089     -0.00000


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


 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
 42.405 -71.814  -0.000  -0.023  -0.056  -0.000  -0.038  -0.090
-71.814 124.118   0.000   0.039   0.094   0.000   0.063   0.150
 -0.000   0.000   9.656   0.000   0.000  15.388   0.000   0.000
 -0.023   0.039   0.000   9.655  -0.002   0.000  15.385  -0.003
 -0.056   0.094   0.000  -0.002   9.651   0.000  -0.003  15.380
 -0.000   0.000  15.388   0.000   0.000  24.531   0.000   0.000
 -0.038   0.063   0.000  15.385  -0.003   0.000  24.526  -0.004
 -0.090   0.150   0.000  -0.003  15.380   0.000  -0.004  24.519
  0.000  -0.000  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.001   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.007  -0.002
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.011  -0.023   0.000   0.111   0.253   0.000  -0.026  -0.062   0.000   0.000  -0.001   0.025   0.011
 -0.023   0.013   0.000  -0.044  -0.098   0.000   0.012   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.452   0.000   0.000  -0.725   0.000   0.000  -0.070   0.014   0.000   0.000   0.000
  0.111  -0.044   0.000   2.671   0.335   0.000  -0.810  -0.111   0.000   0.000  -0.039  -0.133  -0.066
  0.253  -0.098   0.000   0.335   2.848   0.000  -0.110  -0.826   0.000   0.000   0.016  -0.106  -0.093
  0.000   0.000  -0.725   0.000   0.000   0.236   0.000   0.000   0.020  -0.004   0.000   0.000   0.000
 -0.026   0.012   0.000  -0.810  -0.110   0.000   0.269   0.042   0.000   0.000   0.012   0.042   0.020
 -0.062   0.026   0.000  -0.111  -0.826   0.000   0.042   0.269   0.000   0.000  -0.005   0.035   0.030
  0.000   0.000  -0.070   0.000   0.000   0.020   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.014   0.000   0.000  -0.004   0.000   0.000  -0.016   0.035   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.039   0.016   0.000   0.012  -0.005   0.000   0.000   0.011   0.001   0.000
  0.025  -0.005   0.000  -0.133  -0.106   0.000   0.042   0.035   0.000   0.000   0.001   0.033   0.015
  0.011  -0.003   0.000  -0.066  -0.093   0.000   0.020   0.030   0.000   0.000   0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0984: real time      0.0984
    FORLOC:  cpu time      0.0037: real time      0.0037
    FORNL :  cpu time      0.4818: real time      0.4819
    STRESS:  cpu time      0.9382: real time      0.9393
    FORCOR:  cpu time      0.0355: real time      0.0355
    FORHAR:  cpu time      0.0112: real time      0.0112
    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    22.18944    22.18944    22.18944
  Ewald   15237.23239 19453.23801-19651.90603    -0.00000    -0.00000   188.90525
  Hartree 16878.51283 20575.25374-16365.35550     0.00000    -0.00000   320.76890
  E(xc)    -614.30749  -613.31859  -618.48431     0.00000     0.00000    -1.69623
  Local  -35134.15373-43027.62282 32978.89479     0.00000    -0.00000  -518.92492
  n-local  2287.11811  2289.14842  2310.40772    -0.00000     0.00000     9.04367
  augment  -522.28481  -519.63011  -527.72469     0.00000    -0.00000    -2.69608
  Kinetic  1845.15653  1816.55119  1849.42233     0.00000     0.00000     4.61024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.53674    -4.19071    -2.55624     0.00000     0.00000     0.01084
  in kB      -0.36663    -2.86257    -1.74610     0.00000     0.00000     0.00740
  external pressure =       -1.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.324E+02 0.194E-12 -.190E+03   0.415E+02 -.414E-14 0.194E+03   -.913E+01 0.304E-24 -.398E+01   0.138E-02 0.627E-15 -.181E-03
   -.571E+02 0.696E-12 0.892E+02   0.590E+02 0.107E-13 -.995E+02   -.190E+01 0.141E-23 0.102E+02   -.197E-02 0.312E-13 0.459E-05
   0.822E+02 0.451E-12 0.344E+03   -.802E+02 -.581E-14 -.355E+03   -.225E+01 -.753E-25 0.108E+02   -.163E-03 0.377E-14 -.645E-03
   0.215E+02 0.966E-12 0.182E+03   -.308E+02 0.393E-15 -.186E+03   0.926E+01 0.189E-24 0.382E+01   0.621E-02 -.214E-13 -.147E-02
   -.769E+02 0.258E-13 -.330E+03   0.743E+02 0.697E-16 0.341E+03   0.260E+01 0.660E-24 -.104E+02   0.283E-02 -.292E-13 0.478E-02
   0.604E+02 -.155E-12 -.938E+02   -.624E+02 -.914E-14 0.104E+03   0.218E+01 0.987E-25 -.108E+02   -.541E-03 -.642E-15 -.197E-02
   0.175E+03 0.409E-12 -.213E+03   -.179E+03 -.672E-14 0.201E+03   0.353E+01 0.156E-24 0.117E+02   0.353E-02 0.702E-14 0.180E-02
   -.183E+02 0.700E-13 -.351E+03   0.261E+02 -.525E-14 0.360E+03   -.778E+01 0.141E-23 -.939E+01   -.965E-03 -.197E-14 0.264E-02
   0.485E+02 -.396E-13 0.163E+02   -.403E+02 0.926E-15 -.840E+01   -.844E+01 0.139E-23 -.767E+01   -.971E-03 0.108E-14 -.107E-02
   -.187E+03 0.283E-12 0.202E+03   0.191E+03 -.834E-14 -.191E+03   -.405E+01 -.399E-24 -.114E+02   -.244E-02 -.491E-13 -.156E-02
   -.308E+02 0.515E-12 -.182E+02   0.220E+02 0.308E-14 0.107E+02   0.879E+01 0.612E-25 0.744E+01   0.372E-02 -.563E-14 0.613E-03
   0.927E+01 -.418E-12 0.362E+03   -.157E+02 -.767E-14 -.371E+03   0.700E+01 -.655E-24 0.969E+01   0.152E-02 0.111E-13 -.972E-03
   0.219E+03 0.107E-12 -.433E+03   -.221E+03 0.131E-13 0.437E+03   0.219E+01 -.807E-25 -.480E+01   0.844E-02 -.859E-14 0.658E-02
   0.135E+03 -.413E-12 -.309E+02   -.139E+03 -.112E-14 0.297E+02   0.383E+01 0.132E-23 0.119E+01   0.128E-01 0.597E-13 0.313E-02
   0.496E+02 0.509E-12 -.394E+03   -.547E+02 -.112E-14 0.394E+03   0.511E+01 -.654E-24 0.137E+00   -.905E-02 -.613E-14 0.322E-03
   0.177E+03 -.635E-12 0.216E+03   -.182E+03 -.387E-15 -.218E+03   0.485E+01 -.152E-24 0.233E+01   0.202E-03 -.578E-14 -.149E-02
   -.419E+02 -.445E-12 -.393E+03   0.410E+02 0.489E-14 0.397E+03   0.932E+00 -.191E-24 -.398E+01   -.271E-02 0.132E-12 0.104E-01
   0.754E+02 -.113E-11 -.841E+02   -.763E+02 -.238E-14 0.878E+02   0.992E+00 -.129E-24 -.396E+01   -.734E-03 0.305E-15 -.134E-02
   -.222E+03 -.692E-12 0.434E+03   0.223E+03 0.136E-13 -.439E+03   -.148E+01 0.689E-25 0.559E+01   -.156E-02 0.713E-13 -.487E-03
   -.144E+03 0.486E-12 0.185E+02   0.148E+03 0.130E-13 -.174E+02   -.369E+01 -.172E-23 -.112E+01   0.308E-03 -.362E-13 -.124E-01
   -.161E+03 0.164E-12 -.220E+03   0.166E+03 -.140E-14 0.222E+03   -.473E+01 -.226E-25 -.246E+01   -.284E-02 0.727E-14 0.416E-02
   -.528E+02 0.387E-13 0.389E+03   0.576E+02 0.103E-13 -.388E+03   -.530E+01 0.183E-24 -.965E+00   0.339E-02 -.351E-13 -.112E-02
   -.676E+02 0.123E-13 0.976E+02   0.685E+02 0.378E-14 -.102E+03   -.860E+00 -.859E-25 0.412E+01   -.133E-02 -.290E-13 0.103E-01
   0.409E+02 -.385E-14 0.395E+03   -.398E+02 0.481E-14 -.399E+03   -.110E+01 0.197E-24 0.388E+01   0.212E-03 -.888E-14 -.122E-02
   -.177E+03 0.402E-12 -.394E+03   0.180E+03 -.110E-13 0.397E+03   -.341E+01 -.151E-23 -.327E+01   -.322E-02 0.698E-13 0.102E-01
   0.370E+02 0.299E-12 -.266E+02   -.334E+02 0.447E-14 0.299E+02   -.369E+01 0.101E-24 -.328E+01   0.422E-03 0.638E-14 -.371E-02
   -.626E+02 -.125E-12 0.435E+03   0.619E+02 -.625E-14 -.440E+03   0.855E+00 0.355E-24 0.490E+01   0.292E-02 -.191E-13 0.105E-03
   -.393E+02 0.161E-12 0.276E+02   0.361E+02 -.124E-13 -.311E+02   0.329E+01 -.786E-24 0.351E+01   -.668E-02 -.272E-13 -.540E-02
   0.190E+03 -.530E-13 0.400E+03   -.193E+03 0.306E-14 -.404E+03   0.364E+01 -.283E-25 0.304E+01   -.783E-03 -.658E-14 -.464E-03
   0.494E+02 -.573E-12 -.440E+03   -.483E+02 -.895E-14 0.445E+03   -.112E+01 -.147E-23 -.472E+01   0.171E-01 0.130E-12 0.151E-02
 -----------------------------------------------------------------------------------------------
   -.158E+00 0.111E-11 -.208E+00   0.568E-13 -.586E-14 0.568E-12   0.129E+00 -.498E-25 0.186E+00   0.289E-01 0.241E-12 0.209E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.61696     -0.00000      6.01212        -0.029587      0.000000     -0.044308
     14.01877      1.92970      5.73060        -0.000350     -0.000000     -0.024911
     23.95766      1.92970      0.31466        -0.302694     -0.000000      0.320906
      6.74924      1.92970      2.66556        -0.012596      0.000000      0.076552
     16.40015     -0.00000      8.22007         0.009057      0.000000     -0.036261
      0.46960      0.00000      2.95473         0.144651      0.000000     -0.255469
      4.09633      1.92970      6.62255        -0.047512     -0.000000     -0.043725
     11.59640     -0.00000      8.35306         0.018311     -0.000000     -0.017886
     21.58880      0.00000      2.99462        -0.321720     -0.000000      0.257563
     10.28747      0.00000      2.14245        -0.039890     -0.000000     -0.758169
     18.82207      1.92970      5.58141        -0.011520     -0.000000     -0.046886
      2.83872      1.92970      0.27477         0.622264      0.000000      0.325283
      3.35484     -0.00000      8.07454        -0.017238     -0.000000     -0.006590
      5.68808      0.00000      4.48714        -0.022398      0.000000     -0.000644
      9.97140      1.92970      8.17005         0.043478      0.000000     -0.006320
     19.93103      1.92970      2.66013         0.185338      0.000000     -0.009612
     14.24338      1.92970      8.15397         0.028967      0.000000      0.027197
     24.11857      1.92970      2.79232         0.071008      0.000000     -0.232471
     10.91180      1.92970      0.57055        -0.023984      0.000000      0.608063
      8.67790      1.92970      4.20690         0.030499      0.000000     -0.015257
     20.44206      0.00000      5.95787        -0.011605     -0.000000      0.012995
      4.49623      0.00000      0.60926        -0.508624      0.000000     -0.254345
     16.15008      0.00000      5.77542         0.010975      0.000000      0.054535
      0.30895      0.00000      0.47684        -0.047589      0.000000      0.264491
     18.24771      1.92970      8.09171        -0.011949     -0.000000      0.018376
      2.34131      1.92970      2.75597        -0.098592      0.000000     -0.045916
      7.93714      0.00000      1.20531         0.166242     -0.000000      0.174986
     12.13099      0.00000      5.88942         0.005495      0.000000     -0.003789
     22.08595      0.00000      0.51342         0.153341      0.000000     -0.360913
      6.43837      1.92970      7.50020         0.018219      0.000000      0.022525
 -----------------------------------------------------------------------------------
    total drift:                               -0.000075      0.000000     -0.000962


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.24309452 eV

  energy  without entropy=     -130.26169921  energy(sigma->0) =     -130.24929608
 
 d Force = 0.1330149E-03[ 0.458E-04, 0.220E-03]  d Energy = 0.1251189E-03 0.790E-05
 d Force = 0.1957856E+00[ 0.195E+00, 0.197E+00]  d Ewald  = 0.1957854E+00 0.184E-06


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


    POTLOK:  cpu time      0.0354: real time      0.0354


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


 stress matrix after NEB project (eV)
     -0.53674      0.00000      0.01084
      0.00000     -4.19071      0.00000
      0.01084      0.00000     -2.55624
  FORCES: max atom, RMS     0.064569    0.027257
  FORCE total and by dimension    0.149294    0.054535
  Stress total and by dimension    4.938085    4.190706


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


    WAVPRE:  cpu time      0.0082: real time      0.0203
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1444: real time      0.1445
     LOOP+:  cpu time     11.0901: real time     11.1663


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


    POTLOK:  cpu time      0.0332: real time      0.0339
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6535: real time      1.6548
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0952: real time      0.0972
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7852: real time      1.7892

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.1298508E-02  (-0.4401041E-01)
 number of electron     167.9999921 magnetization 
 augmentation part      -24.6666394 magnetization 

 Broyden mixing:
  rms(total) = 0.37661E-01    rms(broyden)= 0.37660E-01
  rms(prec ) = 0.38172E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.10695148
  -Hartree energ DENC   =    -21087.89951129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53673326
  PAW double counting   =     12696.27283869   -11993.83764528
  entropy T*S    EENTRO =         0.01879887
  eigenvalues    EBANDS =     -1257.72118932
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24179777 eV

  energy without entropy =     -130.26059664  energy(sigma->0) =     -130.24806406


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




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


    POTLOK:  cpu time      0.0339: real time      0.0429
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0043: real time      2.0275
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0937: real time      0.0963
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1352: real time      2.1701

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2829027E-02  (-0.3569260E-02)
 number of electron     167.9999921 magnetization 
 augmentation part      -24.6665183 magnetization 

 Broyden mixing:
  rms(total) = 0.17416E-01    rms(broyden)= 0.17414E-01
  rms(prec ) = 0.17808E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7259
  0.7259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.10695148
  -Hartree energ DENC   =    -21087.87298885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53620172
  PAW double counting   =     12694.89062380   -11992.45537786
  entropy T*S    EENTRO =         0.01899875
  eigenvalues    EBANDS =     -1257.75132474
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24462680 eV

  energy without entropy =     -130.26362555  energy(sigma->0) =     -130.25095971


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0343: real time      0.0448
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9140: real time      1.9674
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0938: real time      0.0967
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0456: real time      2.1123

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.9330832E-04  (-0.1400649E-03)
 number of electron     167.9999921 magnetization 
 augmentation part      -24.6662440 magnetization 

 Broyden mixing:
  rms(total) = 0.12211E-01    rms(broyden)= 0.12211E-01
  rms(prec ) = 0.12417E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  0.7818  0.7818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.10695148
  -Hartree energ DENC   =    -21087.86321688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53649622
  PAW double counting   =     12694.37799092   -11991.94252352
  entropy T*S    EENTRO =         0.01891711
  eigenvalues    EBANDS =     -1257.76084871
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24453349 eV

  energy without entropy =     -130.26345059  energy(sigma->0) =     -130.25083919


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0449: real time      0.0453
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0538: real time      2.0683
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0974: real time      0.0977
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1996: real time      2.2148

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.4437066E-04  (-0.2394837E-04)
 number of electron     167.9999921 magnetization 
 augmentation part      -24.6661614 magnetization 

 Broyden mixing:
  rms(total) = 0.79018E-02    rms(broyden)= 0.79018E-02
  rms(prec ) = 0.80179E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9469
  0.7569  1.0419  1.0419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.10695148
  -Hartree energ DENC   =    -21087.86351993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53631902
  PAW double counting   =     12694.76430512   -11992.32883322
  entropy T*S    EENTRO =         0.01890549
  eigenvalues    EBANDS =     -1257.76067137
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24448912 eV

  energy without entropy =     -130.26339460  energy(sigma->0) =     -130.25079095


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0355: real time      0.0477
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.7743: real time      1.7755
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0975: real time      0.0997
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.9108: real time      1.9263

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.1557461E-04  (-0.3324437E-05)
 number of electron     167.9999921 magnetization 
 augmentation part      -24.6662361 magnetization 

 Broyden mixing:
  rms(total) = 0.52310E-02    rms(broyden)= 0.52310E-02
  rms(prec ) = 0.53166E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2253
  2.2229  1.0149  0.8316  0.8316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.10695148
  -Hartree energ DENC   =    -21087.86329114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53610633
  PAW double counting   =     12695.39527137   -11992.95978840
  entropy T*S    EENTRO =         0.01891179
  eigenvalues    EBANDS =     -1257.76111466
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24447354 eV

  energy without entropy =     -130.26338533  energy(sigma->0) =     -130.25077747


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0350: real time      0.0465
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9417: real time      1.9441
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.9792: real time      1.9932

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.9751117E-05  (-0.8583805E-05)
 number of electron     167.9999921 magnetization 
 augmentation part      -24.6662361 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.10695148
  -Hartree energ DENC   =    -21087.86592783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53568560
  PAW double counting   =     12695.96423609   -11993.52876892
  entropy T*S    EENTRO =         0.01889808
  eigenvalues    EBANDS =     -1257.75885944
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24446379 eV

  energy without entropy =     -130.26336187  energy(sigma->0) =     -130.25076315


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5793       2 -95.4307       3 -95.6660       4 -94.5796       5 -95.3906
       6 -95.6672       7 -94.4228       8 -95.2866       9 -95.4329      10 -94.4615
      11 -95.3985      12 -95.4536      13 -92.2199      14 -92.5210      15 -93.1109
      16 -93.3416      17 -93.3363      18 -93.6666      19 -92.1313      20 -92.5813
      21 -93.3308      22 -93.1718      23 -93.4046      24 -93.6878      25 -93.4292
      26 -93.6963      27 -92.6788      28 -93.5217      29 -93.5766      30 -92.6606
 
 
 
 E-fermi :  -1.5802     XC(G=0):  -3.5790     alpha+bet : -3.4022

 Fermi energy:        -1.5801579683

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5640      2.00000
      2     -16.3062      2.00000
      3     -15.9482      2.00000
      4     -15.7805      2.00000
      5     -15.5041      2.00000
      6     -15.3864      2.00000
      7     -15.2038      2.00000
      8     -14.9004      2.00000
      9     -14.8423      2.00000
     10     -14.6754      2.00000
     11     -14.5658      2.00000
     12     -14.4886      2.00000
     13     -14.3738      2.00000
     14     -14.3058      2.00000
     15     -14.2532      2.00000
     16     -13.7513      2.00000
     17     -13.4804      2.00000
     18     -13.4371      2.00000
     19     -11.3364      2.00000
     20     -11.1161      2.00000
     21     -10.9385      2.00000
     22     -10.6029      2.00000
     23     -10.3484      2.00000
     24     -10.0661      2.00000
     25      -9.8394      2.00000
     26      -9.6994      2.00000
     27      -9.1280      2.00000
     28      -8.9771      2.00000
     29      -8.9419      2.00000
     30      -8.0798      2.00000
     31      -6.9723      2.00000
     32      -6.7311      2.00000
     33      -6.4911      2.00000
     34      -6.2565      2.00000
     35      -6.1441      2.00000
     36      -6.0415      2.00000
     37      -5.9201      2.00000
     38      -5.7405      2.00000
     39      -5.5135      2.00000
     40      -5.4662      2.00000
     41      -5.4252      2.00000
     42      -5.3036      2.00000
     43      -5.1905      2.00000
     44      -5.1390      2.00000
     45      -5.0562      2.00000
     46      -4.9064      2.00000
     47      -4.8578      2.00000
     48      -4.7079      2.00000
     49      -4.6918      2.00000
     50      -4.6332      2.00000
     51      -4.5515      2.00000
     52      -4.4350      2.00000
     53      -4.4067      2.00000
     54      -4.3291      2.00000
     55      -4.3259      2.00000
     56      -4.2242      2.00000
     57      -4.2205      2.00000
     58      -3.9886      2.00000
     59      -3.9138      2.00000
     60      -3.8740      2.00000
     61      -3.7720      2.00000
     62      -3.7221      2.00000
     63      -3.6871      2.00000
     64      -3.6380      2.00000
     65      -3.5676      2.00000
     66      -3.5184      2.00000
     67      -3.4019      2.00000
     68      -3.3711      2.00000
     69      -3.2992      2.00000
     70      -3.2499      2.00000
     71      -3.1875      2.00000
     72      -3.0975      2.00000
     73      -2.9903      2.00000
     74      -2.8884      2.00000
     75      -2.8515      2.00000
     76      -2.6985      2.00000
     77      -2.6900      2.00000
     78      -2.6349      2.00000
     79      -2.5479      2.00000
     80      -2.5234      2.00000
     81      -2.3199      2.00000
     82      -2.0691      2.00295
     83      -1.7778      2.04776
     84      -1.6748      1.71034
     85      -1.2092     -0.02483
     86      -1.1691     -0.01333
     87      -0.9022     -0.00002
     88      -0.7996     -0.00000
     89      -0.5963     -0.00000
     90      -0.5311     -0.00000
     91      -0.4330     -0.00000
     92      -0.2139     -0.00000
     93      -0.1081     -0.00000
     94      -0.0301     -0.00000
     95       0.1882     -0.00000
     96       0.2005     -0.00000
     97       0.2121     -0.00000
     98       0.3802     -0.00000
     99       0.3925     -0.00000
    100       0.4972     -0.00000
    101       0.5591     -0.00000
    102       0.6852     -0.00000
    103       0.8217     -0.00000
    104       0.9028     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4773      2.00000
      2     -16.2201      2.00000
      3     -15.8658      2.00000
      4     -15.6991      2.00000
      5     -15.4191      2.00000
      6     -15.3094      2.00000
      7     -15.1332      2.00000
      8     -14.8223      2.00000
      9     -14.7769      2.00000
     10     -14.6107      2.00000
     11     -14.5443      2.00000
     12     -14.4487      2.00000
     13     -14.3374      2.00000
     14     -14.2428      2.00000
     15     -14.2337      2.00000
     16     -13.6848      2.00000
     17     -13.4384      2.00000
     18     -13.4212      2.00000
     19     -11.3904      2.00000
     20     -11.1582      2.00000
     21     -10.9446      2.00000
     22     -10.6203      2.00000
     23     -10.3855      2.00000
     24     -10.1117      2.00000
     25      -9.8798      2.00000
     26      -9.7319      2.00000
     27      -9.2623      2.00000
     28      -9.0984      2.00000
     29      -9.0072      2.00000
     30      -8.2186      2.00000
     31      -6.9099      2.00000
     32      -6.6768      2.00000
     33      -6.4831      2.00000
     34      -6.4494      2.00000
     35      -6.2987      2.00000
     36      -6.1417      2.00000
     37      -6.0784      2.00000
     38      -5.9211      2.00000
     39      -5.8284      2.00000
     40      -5.6721      2.00000
     41      -5.6088      2.00000
     42      -5.4672      2.00000
     43      -5.4523      2.00000
     44      -5.4007      2.00000
     45      -5.2957      2.00000
     46      -5.1180      2.00000
     47      -5.0832      2.00000
     48      -4.9252      2.00000
     49      -4.9183      2.00000
     50      -4.8334      2.00000
     51      -4.6220      2.00000
     52      -4.5928      2.00000
     53      -4.5260      2.00000
     54      -4.4979      2.00000
     55      -4.4552      2.00000
     56      -4.4293      2.00000
     57      -4.2843      2.00000
     58      -4.1800      2.00000
     59      -4.1250      2.00000
     60      -3.9891      2.00000
     61      -3.9380      2.00000
     62      -3.9098      2.00000
     63      -3.7430      2.00000
     64      -3.7117      2.00000
     65      -3.5859      2.00000
     66      -3.5639      2.00000
     67      -3.4278      2.00000
     68      -3.3868      2.00000
     69      -3.2248      2.00000
     70      -3.1417      2.00000
     71      -3.0967      2.00000
     72      -3.0797      2.00000
     73      -2.9691      2.00000
     74      -2.9077      2.00000
     75      -2.8500      2.00000
     76      -2.7865      2.00000
     77      -2.7690      2.00000
     78      -2.6683      2.00000
     79      -2.5850      2.00000
     80      -2.5277      2.00000
     81      -2.0534      2.00412
     82      -1.9732      2.01788
     83      -1.7916      2.06020
     84      -1.7382      1.97491
     85      -1.0943     -0.00316
     86      -0.7030     -0.00000
     87      -0.6114     -0.00000
     88      -0.4498     -0.00000
     89      -0.3363     -0.00000
     90      -0.2931     -0.00000
     91      -0.1901     -0.00000
     92      -0.1077     -0.00000
     93       0.0309     -0.00000
     94       0.1148     -0.00000
     95       0.1687     -0.00000
     96       0.3064     -0.00000
     97       0.3178     -0.00000
     98       0.4119     -0.00000
     99       0.5772     -0.00000
    100       0.6187     -0.00000
    101       0.6961     -0.00000
    102       0.7841     -0.00000
    103       0.8375     -0.00000
    104       0.9138     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2248      2.00000
      2     -15.9695      2.00000
      3     -15.6310      2.00000
      4     -15.4667      2.00000
      5     -15.1759      2.00000
      6     -15.0924      2.00000
      7     -14.9429      2.00000
      8     -14.6121      2.00000
      9     -14.6031      2.00000
     10     -14.5289      2.00000
     11     -14.4215      2.00000
     12     -14.3400      2.00000
     13     -14.2494      2.00000
     14     -14.2409      2.00000
     15     -14.0399      2.00000
     16     -13.5169      2.00000
     17     -13.4137      2.00000
     18     -13.3098      2.00000
     19     -11.5336      2.00000
     20     -11.2734      2.00000
     21     -10.9969      2.00000
     22     -10.7120      2.00000
     23     -10.4892      2.00000
     24     -10.2821      2.00000
     25     -10.0713      2.00000
     26      -9.8360      2.00000
     27      -9.6817      2.00000
     28      -9.5067      2.00000
     29      -9.2107      2.00000
     30      -8.6441      2.00000
     31      -7.0920      2.00000
     32      -6.9223      2.00000
     33      -6.8508      2.00000
     34      -6.6627      2.00000
     35      -6.5943      2.00000
     36      -6.4548      2.00000
     37      -6.2568      2.00000
     38      -6.1783      2.00000
     39      -6.0764      2.00000
     40      -5.9659      2.00000
     41      -5.9075      2.00000
     42      -5.7919      2.00000
     43      -5.7613      2.00000
     44      -5.7334      2.00000
     45      -5.6411      2.00000
     46      -5.5068      2.00000
     47      -5.3747      2.00000
     48      -5.3188      2.00000
     49      -5.2694      2.00000
     50      -5.1209      2.00000
     51      -5.0781      2.00000
     52      -4.9837      2.00000
     53      -4.7857      2.00000
     54      -4.7304      2.00000
     55      -4.6704      2.00000
     56      -4.5733      2.00000
     57      -4.4869      2.00000
     58      -4.4087      2.00000
     59      -4.3016      2.00000
     60      -4.2421      2.00000
     61      -4.1322      2.00000
     62      -4.0579      2.00000
     63      -4.0098      2.00000
     64      -3.8342      2.00000
     65      -3.6376      2.00000
     66      -3.5774      2.00000
     67      -3.4403      2.00000
     68      -3.4011      2.00000
     69      -3.3885      2.00000
     70      -3.3472      2.00000
     71      -3.1955      2.00000
     72      -3.1265      2.00000
     73      -3.0773      2.00000
     74      -3.0011      2.00000
     75      -2.9777      2.00000
     76      -2.9224      2.00000
     77      -2.8953      2.00000
     78      -2.8255      2.00000
     79      -2.7341      2.00000
     80      -2.4150      2.00000
     81      -2.2368      2.00004
     82      -2.1488      2.00044
     83      -1.9535      2.02400
     84      -1.9093      2.04196
     85      -0.8578     -0.00000
     86      -0.4938     -0.00000
     87      -0.3926     -0.00000
     88      -0.2902     -0.00000
     89      -0.1188     -0.00000
     90      -0.0316     -0.00000
     91       0.0708     -0.00000
     92       0.1747     -0.00000
     93       0.3937     -0.00000
     94       0.4425     -0.00000
     95       0.5541     -0.00000
     96       0.5976     -0.00000
     97       0.6364     -0.00000
     98       0.7239     -0.00000
     99       0.8353     -0.00000
    100       0.8883     -0.00000
    101       0.9300     -0.00000
    102       0.9885     -0.00000
    103       1.0398     -0.00000
    104       1.1776     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8335      2.00000
      2     -15.5819      2.00000
      3     -15.2882      2.00000
      4     -15.1240      2.00000
      5     -14.8588      2.00000
      6     -14.7543      2.00000
      7     -14.7087      2.00000
      8     -14.6238      2.00000
      9     -14.4255      2.00000
     10     -14.3598      2.00000
     11     -14.2966      2.00000
     12     -14.2112      2.00000
     13     -14.1701      2.00000
     14     -14.1435      2.00000
     15     -13.8120      2.00000
     16     -13.5342      2.00000
     17     -13.2979      2.00000
     18     -13.1267      2.00000
     19     -11.6398      2.00000
     20     -11.3701      2.00000
     21     -11.1214      2.00000
     22     -10.9170      2.00000
     23     -10.6253      2.00000
     24     -10.5495      2.00000
     25     -10.4683      2.00000
     26     -10.3210      2.00000
     27     -10.1212      2.00000
     28     -10.0254      2.00000
     29      -9.5879      2.00000
     30      -9.2760      2.00000
     31      -7.4828      2.00000
     32      -7.3891      2.00000
     33      -7.2287      2.00000
     34      -7.0806      2.00000
     35      -6.4868      2.00000
     36      -6.4203      2.00000
     37      -6.3862      2.00000
     38      -6.3445      2.00000
     39      -6.2990      2.00000
     40      -6.2549      2.00000
     41      -6.2080      2.00000
     42      -6.0882      2.00000
     43      -5.9391      2.00000
     44      -5.8224      2.00000
     45      -5.7665      2.00000
     46      -5.6407      2.00000
     47      -5.5897      2.00000
     48      -5.4262      2.00000
     49      -5.3184      2.00000
     50      -5.3074      2.00000
     51      -5.1826      2.00000
     52      -5.0715      2.00000
     53      -4.9780      2.00000
     54      -4.9214      2.00000
     55      -4.8189      2.00000
     56      -4.8077      2.00000
     57      -4.6354      2.00000
     58      -4.6296      2.00000
     59      -4.5477      2.00000
     60      -4.4860      2.00000
     61      -4.3675      2.00000
     62      -4.2472      2.00000
     63      -4.0033      2.00000
     64      -3.9373      2.00000
     65      -3.8882      2.00000
     66      -3.8403      2.00000
     67      -3.7828      2.00000
     68      -3.6574      2.00000
     69      -3.5796      2.00000
     70      -3.5306      2.00000
     71      -3.4636      2.00000
     72      -3.3364      2.00000
     73      -3.2804      2.00000
     74      -3.2394      2.00000
     75      -3.1209      2.00000
     76      -3.0490      2.00000
     77      -2.9990      2.00000
     78      -2.9190      2.00000
     79      -2.8445      2.00000
     80      -2.6600      2.00000
     81      -2.5601      2.00000
     82      -2.2740      2.00001
     83      -2.1742      2.00022
     84      -2.0121      2.00924
     85      -0.5732     -0.00000
     86      -0.3938     -0.00000
     87      -0.3091     -0.00000
     88      -0.2568     -0.00000
     89      -0.0476     -0.00000
     90      -0.0125     -0.00000
     91       0.1118     -0.00000
     92       0.2219     -0.00000
     93       0.5186     -0.00000
     94       0.5815     -0.00000
     95       0.6728     -0.00000
     96       0.7678     -0.00000
     97       0.8368     -0.00000
     98       0.8649     -0.00000
     99       0.8946     -0.00000
    100       0.9456     -0.00000
    101       1.0495     -0.00000
    102       1.1242     -0.00000
    103       1.2095     -0.00000
    104       1.3247     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3613      2.00000
      2     -15.1153      2.00000
      3     -14.9416      2.00000
      4     -14.9112      2.00000
      5     -14.7703      2.00000
      6     -14.7308      2.00000
      7     -14.6662      2.00000
      8     -14.5534      2.00000
      9     -14.3178      2.00000
     10     -14.3041      2.00000
     11     -14.2174      2.00000
     12     -14.0816      2.00000
     13     -14.0264      2.00000
     14     -13.9036      2.00000
     15     -13.8127      2.00000
     16     -13.7310      2.00000
     17     -13.1618      2.00000
     18     -12.9678      2.00000
     19     -11.4871      2.00000
     20     -11.2858      2.00000
     21     -11.1757      2.00000
     22     -11.1044      2.00000
     23     -10.9963      2.00000
     24     -10.9714      2.00000
     25     -10.8542      2.00000
     26     -10.7132      2.00000
     27     -10.4177      2.00000
     28     -10.1856      2.00000
     29      -9.9654      2.00000
     30      -9.9011      2.00000
     31      -7.6561      2.00000
     32      -7.6343      2.00000
     33      -7.3552      2.00000
     34      -7.3188      2.00000
     35      -6.5596      2.00000
     36      -6.5326      2.00000
     37      -6.4832      2.00000
     38      -6.3532      2.00000
     39      -6.2928      2.00000
     40      -6.2340      2.00000
     41      -6.1726      2.00000
     42      -6.0510      2.00000
     43      -6.0067      2.00000
     44      -5.8603      2.00000
     45      -5.8264      2.00000
     46      -5.7270      2.00000
     47      -5.5404      2.00000
     48      -5.4853      2.00000
     49      -5.3660      2.00000
     50      -5.2566      2.00000
     51      -5.2019      2.00000
     52      -5.1638      2.00000
     53      -5.0940      2.00000
     54      -5.0520      2.00000
     55      -4.9694      2.00000
     56      -4.9160      2.00000
     57      -4.8547      2.00000
     58      -4.7787      2.00000
     59      -4.6973      2.00000
     60      -4.5676      2.00000
     61      -4.5385      2.00000
     62      -4.3800      2.00000
     63      -4.2334      2.00000
     64      -4.1557      2.00000
     65      -3.9802      2.00000
     66      -3.9459      2.00000
     67      -3.8558      2.00000
     68      -3.7873      2.00000
     69      -3.7325      2.00000
     70      -3.6358      2.00000
     71      -3.6300      2.00000
     72      -3.5976      2.00000
     73      -3.5413      2.00000
     74      -3.4832      2.00000
     75      -3.1598      2.00000
     76      -3.0703      2.00000
     77      -2.9856      2.00000
     78      -2.9434      2.00000
     79      -2.8839      2.00000
     80      -2.8549      2.00000
     81      -2.7238      2.00000
     82      -2.5731      2.00000
     83      -2.1553      2.00037
     84      -2.0175      2.00835
     85      -0.4345     -0.00000
     86      -0.2889     -0.00000
     87      -0.2276     -0.00000
     88      -0.0659     -0.00000
     89      -0.0131     -0.00000
     90       0.1839     -0.00000
     91       0.2313     -0.00000
     92       0.2888     -0.00000
     93       0.4741     -0.00000
     94       0.5681     -0.00000
     95       0.6428     -0.00000
     96       0.6996     -0.00000
     97       0.7411     -0.00000
     98       0.8108     -0.00000
     99       0.8621     -0.00000
    100       0.8804     -0.00000
    101       0.9886     -0.00000
    102       1.0748     -0.00000
    103       1.1677     -0.00000
    104       1.2046     -0.00000


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


 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
 42.402 -71.810  -0.000  -0.024  -0.056  -0.000  -0.039  -0.090
-71.810 124.111   0.000   0.040   0.093   0.000   0.065   0.150
 -0.000   0.000   9.656   0.000   0.000  15.387   0.000   0.000
 -0.024   0.040   0.000   9.654  -0.002   0.000  15.384  -0.003
 -0.056   0.093   0.000  -0.002   9.651   0.000  -0.003  15.380
 -0.000   0.000  15.387   0.000   0.000  24.529   0.000   0.000
 -0.039   0.065   0.000  15.384  -0.003   0.000  24.525  -0.004
 -0.090   0.150   0.000  -0.003  15.380   0.000  -0.004  24.518
  0.000  -0.000  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.001   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.003
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.011  -0.023   0.000   0.112   0.252   0.000  -0.026  -0.062   0.000   0.000  -0.001   0.025   0.011
 -0.023   0.013   0.000  -0.045  -0.098   0.000   0.013   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.449   0.000   0.000  -0.724   0.000   0.000  -0.069   0.013   0.000   0.000   0.000
  0.112  -0.045   0.000   2.676   0.340   0.000  -0.811  -0.113   0.000   0.000  -0.039  -0.133  -0.066
  0.252  -0.098   0.000   0.340   2.853   0.000  -0.112  -0.828   0.000   0.000   0.016  -0.107  -0.094
  0.000   0.000  -0.724   0.000   0.000   0.235   0.000   0.000   0.020  -0.004   0.000   0.000   0.000
 -0.026   0.013   0.000  -0.811  -0.112   0.000   0.269   0.043   0.000   0.000   0.012   0.042   0.021
 -0.062   0.026   0.000  -0.113  -0.828   0.000   0.043   0.270   0.000   0.000  -0.005   0.036   0.031
  0.000   0.000  -0.069   0.000   0.000   0.020   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.013   0.000   0.000  -0.004   0.000   0.000  -0.016   0.035   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.039   0.016   0.000   0.012  -0.005   0.000   0.000   0.011   0.001   0.000
  0.025  -0.005   0.000  -0.133  -0.107   0.000   0.042   0.036   0.000   0.000   0.001   0.033   0.015
  0.011  -0.003   0.000  -0.066  -0.094   0.000   0.021   0.031   0.000   0.000   0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0973: real time      0.0996
    FORLOC:  cpu time      0.0038: real time      0.0038
    FORNL :  cpu time      0.4777: real time      0.4778
    STRESS:  cpu time      0.9140: real time      0.9148
    FORCOR:  cpu time      0.0351: real time      0.0351
    FORHAR:  cpu time      0.0112: real time      0.0112
    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    22.18944    22.18944    22.18944
  Ewald   15245.17338 19453.16866-19660.25227    -0.00000    -0.00000   183.68399
  Hartree 16886.77451 20574.81274-16373.66092     0.00000    -0.00000   316.29161
  E(xc)    -614.29926  -613.32121  -618.47917     0.00000     0.00000    -1.69654
  Local  -35150.41913-43027.08848 32995.60082     0.00000    -0.00000  -509.14366
  n-local  2287.03704  2289.23552  2310.41362     0.00000     0.00000     9.00837
  augment  -522.28817  -519.64142  -527.72945     0.00000    -0.00000    -2.68155
  Kinetic  1845.24201  1816.51815  1849.35496     0.00000     0.00000     4.45849
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.59018    -4.12662    -2.56297     0.00000     0.00000    -0.07927
  in kB      -0.40314    -2.81880    -1.75070     0.00000     0.00000    -0.05415
  external pressure =       -1.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.324E+02 0.673E-12 -.190E+03   0.415E+02 -.529E-14 0.194E+03   -.911E+01 0.970E-25 -.399E+01   -.149E-02 0.237E-14 -.558E-02
   -.567E+02 0.994E-13 0.897E+02   0.586E+02 0.139E-14 -.999E+02   -.190E+01 -.290E-23 0.103E+02   0.211E-03 -.130E-13 -.582E-02
   0.821E+02 0.444E-12 0.345E+03   -.802E+02 -.554E-14 -.355E+03   -.225E+01 -.693E-25 0.108E+02   0.831E-04 0.341E-15 0.814E-03
   0.207E+02 0.130E-11 0.182E+03   -.299E+02 -.121E-14 -.186E+03   0.926E+01 0.527E-25 0.384E+01   -.255E-02 0.187E-14 -.471E-02
   -.766E+02 0.247E-12 -.330E+03   0.740E+02 0.613E-14 0.341E+03   0.262E+01 -.134E-24 -.104E+02   0.255E-02 -.405E-14 -.338E-02
   0.604E+02 -.153E-12 -.936E+02   -.624E+02 -.723E-14 0.104E+03   0.218E+01 0.180E-25 -.108E+02   0.290E-03 0.269E-14 0.596E-04
   0.175E+03 0.230E-15 -.213E+03   -.178E+03 0.221E-14 0.201E+03   0.353E+01 0.122E-24 0.117E+02   -.786E-02 0.624E-15 0.546E-03
   -.180E+02 0.580E-13 -.351E+03   0.259E+02 -.785E-14 0.360E+03   -.777E+01 0.105E-23 -.940E+01   0.992E-03 0.507E-14 -.128E-02
   0.484E+02 -.134E-12 0.165E+02   -.403E+02 -.153E-14 -.861E+01   -.844E+01 -.853E-25 -.765E+01   -.202E-02 0.312E-14 -.213E-02
   -.187E+03 -.128E-12 0.202E+03   0.191E+03 -.714E-14 -.191E+03   -.404E+01 -.495E-25 -.114E+02   0.939E-03 0.665E-14 -.429E-02
   -.302E+02 0.126E-11 -.178E+02   0.214E+02 0.121E-14 0.104E+02   0.879E+01 0.405E-24 0.741E+01   0.313E-02 0.129E-13 -.723E-02
   0.914E+01 -.547E-12 0.362E+03   -.155E+02 -.614E-14 -.372E+03   0.700E+01 0.336E-24 0.969E+01   -.523E-03 -.174E-14 0.689E-03
   0.219E+03 -.743E-13 -.433E+03   -.221E+03 0.554E-14 0.438E+03   0.215E+01 -.350E-25 -.481E+01   -.430E-02 0.690E-15 -.683E-03
   0.134E+03 -.270E-12 -.308E+02   -.138E+03 -.125E-13 0.296E+02   0.384E+01 -.402E-24 0.118E+01   -.945E-02 -.878E-14 -.463E-02
   0.504E+02 0.915E-12 -.393E+03   -.555E+02 0.616E-14 0.393E+03   0.509E+01 -.341E-23 0.155E+00   0.821E-02 -.263E-13 -.101E-02
   0.177E+03 -.418E-12 0.216E+03   -.182E+03 0.158E-14 -.219E+03   0.484E+01 -.496E-24 0.234E+01   -.256E-02 -.253E-13 -.258E-02
   -.417E+02 0.515E-13 -.393E+03   0.408E+02 -.146E-14 0.397E+03   0.911E+00 0.263E-24 -.401E+01   0.314E-02 -.566E-14 -.564E-02
   0.754E+02 -.118E-11 -.839E+02   -.763E+02 0.117E-14 0.876E+02   0.986E+00 -.128E-24 -.396E+01   0.459E-03 -.199E-14 -.302E-03
   -.221E+03 -.674E-12 0.434E+03   0.223E+03 0.101E-13 -.439E+03   -.148E+01 -.182E-24 0.559E+01   0.100E-02 -.107E-13 -.142E-02
   -.144E+03 -.162E-12 0.177E+02   0.148E+03 -.215E-15 -.166E+02   -.374E+01 0.319E-24 -.116E+01   0.317E-02 0.731E-14 0.101E-02
   -.161E+03 -.123E-12 -.220E+03   0.166E+03 -.645E-14 0.222E+03   -.471E+01 0.843E-24 -.251E+01   0.314E-02 -.774E-14 -.513E-02
   -.531E+02 0.166E-12 0.389E+03   0.579E+02 0.879E-14 -.388E+03   -.530E+01 -.161E-23 -.961E+00   -.156E-02 0.129E-13 -.861E-03
   -.670E+02 -.336E-13 0.976E+02   0.679E+02 0.142E-15 -.102E+03   -.851E+00 -.738E-24 0.405E+01   0.416E-02 0.740E-14 -.618E-02
   0.408E+02 0.349E-13 0.396E+03   -.398E+02 0.386E-14 -.399E+03   -.110E+01 -.476E-25 0.388E+01   -.966E-04 0.253E-14 0.511E-03
   -.177E+03 0.249E-12 -.394E+03   0.180E+03 -.214E-14 0.397E+03   -.339E+01 -.338E-24 -.329E+01   0.506E-02 0.257E-13 -.447E-02
   0.369E+02 0.165E-12 -.263E+02   -.333E+02 0.643E-15 0.295E+02   -.369E+01 0.597E-24 -.328E+01   -.142E-02 0.174E-14 0.647E-03
   -.629E+02 0.228E-13 0.435E+03   0.622E+02 -.184E-14 -.439E+03   0.855E+00 -.329E-24 0.490E+01   0.299E-03 0.598E-14 -.448E-02
   -.387E+02 0.399E-13 0.273E+02   0.354E+02 0.330E-14 -.308E+02   0.332E+01 0.133E-23 0.348E+01   0.303E-02 0.202E-13 -.316E-02
   0.190E+03 -.122E-13 0.401E+03   -.193E+03 0.189E-14 -.404E+03   0.364E+01 -.730E-25 0.304E+01   -.159E-02 0.815E-17 0.924E-03
   0.488E+02 0.458E-12 -.440E+03   -.476E+02 0.659E-14 0.445E+03   -.114E+01 0.127E-23 -.474E+01   -.154E-01 -.162E-13 0.103E-02
 -----------------------------------------------------------------------------------------------
   -.104E+00 0.228E-11 0.113E+00   0.227E-12 -.586E-14 0.171E-12   0.121E+00 -.433E-23 -.422E-01   -.110E-01 -.137E-14 -.687E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.60803     -0.00000      6.00849        -0.016934     -0.000000      0.002172
     14.02102      1.92970      5.72674        -0.000102      0.000000      0.022085
     23.95766      1.92970      0.31466        -0.303474      0.000000      0.320542
      6.74924      1.92970      2.66556         0.018172     -0.000000      0.097126
     16.40673     -0.00000      8.21513        -0.009329      0.000000      0.018674
      0.46960      0.00000      2.95473         0.145566      0.000000     -0.255363
      4.08643      1.92970      6.61925        -0.007566      0.000000     -0.031889
     11.60158     -0.00000      8.35462         0.036552      0.000000     -0.005084
     21.58880      0.00000      2.99462        -0.313088      0.000000      0.262026
     10.28747      0.00000      2.14245        -0.041248      0.000000     -0.755673
     18.82508      1.92970      5.57384        -0.023732     -0.000000     -0.008295
      2.83872      1.92970      0.27477         0.621668     -0.000000      0.325014
      3.34911     -0.00000      8.07148        -0.030811      0.000000      0.000396
      5.68127      0.00000      4.48380        -0.022882      0.000000     -0.011621
      9.97901      1.92970      8.16869         0.020883     -0.000000     -0.007643
     19.93103      1.92970      2.66013         0.183194      0.000000     -0.014677
     14.24916      1.92970      8.15245         0.019441      0.000000     -0.005390
     24.11857      1.92970      2.79232         0.068984     -0.000000     -0.231494
     10.91180      1.92970      0.57055        -0.024161     -0.000000      0.608490
      8.67962      1.92970      4.21303        -0.011648      0.000000     -0.062137
     20.44331      0.00000      5.95658        -0.006136      0.000000      0.003258
      4.49623      0.00000      0.60926        -0.507879      0.000000     -0.254221
     16.15351      0.00000      5.77523         0.010937      0.000000      0.005170
      0.30895      0.00000      0.47684        -0.048356      0.000000      0.264530
     18.25052      1.92970      8.08946         0.010833     -0.000000     -0.016430
      2.34131      1.92970      2.75597        -0.098996      0.000000     -0.045859
      7.93714      0.00000      1.20531         0.166839      0.000000      0.177972
     12.13425      0.00000      5.89194         0.012245      0.000000     -0.026766
     22.08595      0.00000      0.51342         0.152883      0.000000     -0.364813
      6.43009      1.92970      7.50158        -0.001855      0.000000     -0.010100
 -----------------------------------------------------------------------------------
    total drift:                                0.006380      0.000000      0.002279


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.24446379 eV

  energy  without entropy=     -130.26336187  energy(sigma->0) =     -130.25076315
 
 d Force = 0.1425685E-02[ 0.582E-03, 0.227E-02]  d Energy = 0.1369271E-02 0.564E-04
 d Force = 0.4745793E+00[ 0.461E+00, 0.488E+00]  d Ewald  = 0.4745758E+00 0.353E-05


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


    POTLOK:  cpu time      0.0361: real time      0.0361


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


 stress matrix after NEB project (eV)
     -0.59018      0.00000     -0.07927
      0.00000     -4.12662      0.00000
     -0.07927      0.00000     -2.56297
  FORCES: max atom, RMS     0.063219    0.020284
  FORCE total and by dimension    0.111099    0.062137
  Stress total and by dimension    4.894758    4.126619
 Conjugate gradient step on ions:
 trial-energy change:   -0.001369  1 .order   -0.001426   -0.002269   -0.000582
  (g-gl).g = 0.105E-02      g.g   = 0.108E-02  gl.gl    = 0.178E-02
 g(Force)  = 0.108E-02   g(Stress)= 0.000E+00 ortho     = 0.840E-04
 gamma     =   0.59087
 trial     =   2.01704
 opt step  =   3.01142  (harmonic =   2.71348) maximal distance =0.01137168
 next E    =  -130.244601   (d E  =  -0.00151)


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


    WAVPRE:  cpu time      0.0081: real time      0.0199
    FEWALD:  cpu time      0.0007: real time      0.0011
    ORTHCH:  cpu time      0.1429: real time      0.1430
     LOOP+:  cpu time     13.7877: real time     13.9654


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


    POTLOK:  cpu time      0.0335: real time      0.0342
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6511: real time      1.6525
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0944: real time      0.0970
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7823: real time      1.7870

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.6032858E-03  (-0.1080397E-01)
 number of electron     167.9999919 magnetization 
 augmentation part      -24.6667070 magnetization 

 Broyden mixing:
  rms(total) = 0.19154E-01    rms(broyden)= 0.19154E-01
  rms(prec ) = 0.19421E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15037.88308070
  -Hartree energ DENC   =    -21087.65053319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53803174
  PAW double counting   =     12695.74479604   -11993.30936485
  entropy T*S    EENTRO =         0.01900554
  eigenvalues    EBANDS =     -1257.74751510
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24387026 eV

  energy without entropy =     -130.26287580  energy(sigma->0) =     -130.25020544


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




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


    POTLOK:  cpu time      0.0349: real time      0.0456
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0112: real time      2.0134
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0942: real time      0.0968
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1435: real time      2.1590

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.6886320E-03  (-0.8876440E-03)
 number of electron     167.9999919 magnetization 
 augmentation part      -24.6664796 magnetization 

 Broyden mixing:
  rms(total) = 0.88439E-02    rms(broyden)= 0.88431E-02
  rms(prec ) = 0.90413E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7463
  0.7463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15037.88308070
  -Hartree energ DENC   =    -21087.64144459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53777202
  PAW double counting   =     12694.62294562   -11992.18750230
  entropy T*S    EENTRO =         0.01911479
  eigenvalues    EBANDS =     -1257.75767342
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24455889 eV

  energy without entropy =     -130.26367367  energy(sigma->0) =     -130.25093048


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0351: real time      0.0464
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9084: real time      1.9098
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0945: real time      0.0968
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0413: real time      2.0564

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.2120076E-04  (-0.3695023E-04)
 number of electron     167.9999919 magnetization 
 augmentation part      -24.6663577 magnetization 

 Broyden mixing:
  rms(total) = 0.58350E-02    rms(broyden)= 0.58350E-02
  rms(prec ) = 0.59419E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8432
  0.8432  0.8432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15037.88308070
  -Hartree energ DENC   =    -21087.63690387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53794534
  PAW double counting   =     12694.44951561   -11992.01393104
  entropy T*S    EENTRO =         0.01907279
  eigenvalues    EBANDS =     -1257.76211888
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24453769 eV

  energy without entropy =     -130.26361048  energy(sigma->0) =     -130.25089528


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0346: real time      0.0467
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9742: real time      1.9762
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0962: real time      0.0972
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1083: real time      2.1234

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1029700E-04  (-0.6452666E-05)
 number of electron     167.9999919 magnetization 
 augmentation part      -24.6663176 magnetization 

 Broyden mixing:
  rms(total) = 0.35195E-02    rms(broyden)= 0.35195E-02
  rms(prec ) = 0.35788E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9900
  0.7701  1.1000  1.1000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15037.88308070
  -Hartree energ DENC   =    -21087.63820039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53781988
  PAW double counting   =     12694.72092910   -11992.28534356
  entropy T*S    EENTRO =         0.01906774
  eigenvalues    EBANDS =     -1257.76093344
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24452739 eV

  energy without entropy =     -130.26359513  energy(sigma->0) =     -130.25088330


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0343: real time      0.0463
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.3276: real time      1.3283
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3644: real time      1.3773

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.2077517E-05  (-0.8531445E-06)
 number of electron     167.9999919 magnetization 
 augmentation part      -24.6663176 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15037.88308070
  -Hartree energ DENC   =    -21087.63954095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53770239
  PAW double counting   =     12695.10431574   -11992.66872017
  entropy T*S    EENTRO =         0.01907216
  eigenvalues    EBANDS =     -1257.75972273
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24452531 eV

  energy without entropy =     -130.26359747  energy(sigma->0) =     -130.25088270


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5746       2 -95.4290       3 -95.6697       4 -94.5831       5 -95.3802
       6 -95.6707       7 -94.4245       8 -95.2809       9 -95.4373      10 -94.4637
      11 -95.3993      12 -95.4569      13 -92.2224      14 -92.5237      15 -93.1040
      16 -93.3493      17 -93.3246      18 -93.6703      19 -92.1338      20 -92.5808
      21 -93.3328      22 -93.1755      23 -93.4018      24 -93.6917      25 -93.4222
      26 -93.6998      27 -92.6819      28 -93.5195      29 -93.5801      30 -92.6523
 
 
 
 E-fermi :  -1.5799     XC(G=0):  -3.5809     alpha+bet : -3.4022

 Fermi energy:        -1.5799432111

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5677      2.00000
      2     -16.3022      2.00000
      3     -15.9519      2.00000
      4     -15.7792      2.00000
      5     -15.5019      2.00000
      6     -15.3886      2.00000
      7     -15.2039      2.00000
      8     -14.8979      2.00000
      9     -14.8421      2.00000
     10     -14.6770      2.00000
     11     -14.5695      2.00000
     12     -14.4914      2.00000
     13     -14.3710      2.00000
     14     -14.3082      2.00000
     15     -14.2461      2.00000
     16     -13.7501      2.00000
     17     -13.4813      2.00000
     18     -13.4384      2.00000
     19     -11.3402      2.00000
     20     -11.1106      2.00000
     21     -10.9422      2.00000
     22     -10.5987      2.00000
     23     -10.3458      2.00000
     24     -10.0670      2.00000
     25      -9.8366      2.00000
     26      -9.6986      2.00000
     27      -9.1304      2.00000
     28      -8.9752      2.00000
     29      -8.9408      2.00000
     30      -8.0830      2.00000
     31      -6.9761      2.00000
     32      -6.7301      2.00000
     33      -6.4906      2.00000
     34      -6.2598      2.00000
     35      -6.1441      2.00000
     36      -6.0364      2.00000
     37      -5.9192      2.00000
     38      -5.7444      2.00000
     39      -5.5119      2.00000
     40      -5.4678      2.00000
     41      -5.4222      2.00000
     42      -5.3057      2.00000
     43      -5.1894      2.00000
     44      -5.1402      2.00000
     45      -5.0570      2.00000
     46      -4.9090      2.00000
     47      -4.8586      2.00000
     48      -4.7040      2.00000
     49      -4.6933      2.00000
     50      -4.6315      2.00000
     51      -4.5522      2.00000
     52      -4.4362      2.00000
     53      -4.4096      2.00000
     54      -4.3272      2.00000
     55      -4.3251      2.00000
     56      -4.2257      2.00000
     57      -4.2180      2.00000
     58      -3.9910      2.00000
     59      -3.9111      2.00000
     60      -3.8727      2.00000
     61      -3.7736      2.00000
     62      -3.7258      2.00000
     63      -3.6908      2.00000
     64      -3.6387      2.00000
     65      -3.5691      2.00000
     66      -3.5148      2.00000
     67      -3.4016      2.00000
     68      -3.3694      2.00000
     69      -3.2908      2.00000
     70      -3.2517      2.00000
     71      -3.1887      2.00000
     72      -3.0966      2.00000
     73      -2.9917      2.00000
     74      -2.8883      2.00000
     75      -2.8524      2.00000
     76      -2.6987      2.00000
     77      -2.6876      2.00000
     78      -2.6372      2.00000
     79      -2.5438      2.00000
     80      -2.5259      2.00000
     81      -2.3207      2.00000
     82      -2.0680      2.00301
     83      -1.7816      2.05194
     84      -1.6740      1.70656
     85      -1.2121     -0.02594
     86      -1.1726     -0.01418
     87      -0.9019     -0.00002
     88      -0.7949     -0.00000
     89      -0.5973     -0.00000
     90      -0.5305     -0.00000
     91      -0.4331     -0.00000
     92      -0.2155     -0.00000
     93      -0.1090     -0.00000
     94      -0.0329     -0.00000
     95       0.1846     -0.00000
     96       0.2039     -0.00000
     97       0.2081     -0.00000
     98       0.3850     -0.00000
     99       0.3923     -0.00000
    100       0.4965     -0.00000
    101       0.5653     -0.00000
    102       0.6833     -0.00000
    103       0.8181     -0.00000
    104       0.9058     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4810      2.00000
      2     -16.2160      2.00000
      3     -15.8695      2.00000
      4     -15.6977      2.00000
      5     -15.4170      2.00000
      6     -15.3115      2.00000
      7     -15.1333      2.00000
      8     -14.8198      2.00000
      9     -14.7767      2.00000
     10     -14.6123      2.00000
     11     -14.5479      2.00000
     12     -14.4514      2.00000
     13     -14.3347      2.00000
     14     -14.2365      2.00000
     15     -14.2353      2.00000
     16     -13.6836      2.00000
     17     -13.4403      2.00000
     18     -13.4215      2.00000
     19     -11.3942      2.00000
     20     -11.1527      2.00000
     21     -10.9484      2.00000
     22     -10.6165      2.00000
     23     -10.3829      2.00000
     24     -10.1127      2.00000
     25      -9.8772      2.00000
     26      -9.7311      2.00000
     27      -9.2649      2.00000
     28      -9.0944      2.00000
     29      -9.0083      2.00000
     30      -8.2216      2.00000
     31      -6.9137      2.00000
     32      -6.6763      2.00000
     33      -6.4867      2.00000
     34      -6.4488      2.00000
     35      -6.2952      2.00000
     36      -6.1421      2.00000
     37      -6.0807      2.00000
     38      -5.9207      2.00000
     39      -5.8247      2.00000
     40      -5.6744      2.00000
     41      -5.6102      2.00000
     42      -5.4653      2.00000
     43      -5.4535      2.00000
     44      -5.4002      2.00000
     45      -5.2938      2.00000
     46      -5.1196      2.00000
     47      -5.0826      2.00000
     48      -4.9247      2.00000
     49      -4.9179      2.00000
     50      -4.8340      2.00000
     51      -4.6234      2.00000
     52      -4.5957      2.00000
     53      -4.5282      2.00000
     54      -4.4989      2.00000
     55      -4.4542      2.00000
     56      -4.4299      2.00000
     57      -4.2787      2.00000
     58      -4.1818      2.00000
     59      -4.1260      2.00000
     60      -3.9897      2.00000
     61      -3.9376      2.00000
     62      -3.9072      2.00000
     63      -3.7421      2.00000
     64      -3.7088      2.00000
     65      -3.5848      2.00000
     66      -3.5606      2.00000
     67      -3.4295      2.00000
     68      -3.3897      2.00000
     69      -3.2252      2.00000
     70      -3.1439      2.00000
     71      -3.0989      2.00000
     72      -3.0821      2.00000
     73      -2.9690      2.00000
     74      -2.9066      2.00000
     75      -2.8503      2.00000
     76      -2.7863      2.00000
     77      -2.7683      2.00000
     78      -2.6674      2.00000
     79      -2.5821      2.00000
     80      -2.5271      2.00000
     81      -2.0541      2.00405
     82      -1.9712      2.01838
     83      -1.7947      2.06240
     84      -1.7380      1.97494
     85      -1.0974     -0.00339
     86      -0.7002     -0.00000
     87      -0.6126     -0.00000
     88      -0.4534     -0.00000
     89      -0.3325     -0.00000
     90      -0.2940     -0.00000
     91      -0.1919     -0.00000
     92      -0.1099     -0.00000
     93       0.0336     -0.00000
     94       0.1153     -0.00000
     95       0.1685     -0.00000
     96       0.3051     -0.00000
     97       0.3206     -0.00000
     98       0.4119     -0.00000
     99       0.5750     -0.00000
    100       0.6181     -0.00000
    101       0.6962     -0.00000
    102       0.7847     -0.00000
    103       0.8361     -0.00000
    104       0.9157     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2285      2.00000
      2     -15.9653      2.00000
      3     -15.6347      2.00000
      4     -15.4649      2.00000
      5     -15.1748      2.00000
      6     -15.0937      2.00000
      7     -14.9428      2.00000
      8     -14.6126      2.00000
      9     -14.6002      2.00000
     10     -14.5315      2.00000
     11     -14.4230      2.00000
     12     -14.3424      2.00000
     13     -14.2468      2.00000
     14     -14.2348      2.00000
     15     -14.0416      2.00000
     16     -13.5163      2.00000
     17     -13.4141      2.00000
     18     -13.3113      2.00000
     19     -11.5374      2.00000
     20     -11.2684      2.00000
     21     -11.0005      2.00000
     22     -10.7096      2.00000
     23     -10.4868      2.00000
     24     -10.2830      2.00000
     25     -10.0697      2.00000
     26      -9.8354      2.00000
     27      -9.6847      2.00000
     28      -9.5023      2.00000
     29      -9.2124      2.00000
     30      -8.6464      2.00000
     31      -7.0960      2.00000
     32      -6.9221      2.00000
     33      -6.8523      2.00000
     34      -6.6657      2.00000
     35      -6.5903      2.00000
     36      -6.4542      2.00000
     37      -6.2567      2.00000
     38      -6.1790      2.00000
     39      -6.0760      2.00000
     40      -5.9653      2.00000
     41      -5.9073      2.00000
     42      -5.7910      2.00000
     43      -5.7623      2.00000
     44      -5.7327      2.00000
     45      -5.6427      2.00000
     46      -5.5078      2.00000
     47      -5.3727      2.00000
     48      -5.3164      2.00000
     49      -5.2715      2.00000
     50      -5.1192      2.00000
     51      -5.0796      2.00000
     52      -4.9830      2.00000
     53      -4.7852      2.00000
     54      -4.7305      2.00000
     55      -4.6705      2.00000
     56      -4.5734      2.00000
     57      -4.4898      2.00000
     58      -4.4079      2.00000
     59      -4.2974      2.00000
     60      -4.2402      2.00000
     61      -4.1304      2.00000
     62      -4.0587      2.00000
     63      -4.0114      2.00000
     64      -3.8299      2.00000
     65      -3.6384      2.00000
     66      -3.5782      2.00000
     67      -3.4394      2.00000
     68      -3.4055      2.00000
     69      -3.3922      2.00000
     70      -3.3501      2.00000
     71      -3.1943      2.00000
     72      -3.1285      2.00000
     73      -3.0774      2.00000
     74      -3.0023      2.00000
     75      -2.9788      2.00000
     76      -2.9198      2.00000
     77      -2.8948      2.00000
     78      -2.8218      2.00000
     79      -2.7314      2.00000
     80      -2.4159      2.00000
     81      -2.2339      2.00004
     82      -2.1496      2.00043
     83      -1.9525      2.02426
     84      -1.9121      2.04056
     85      -0.8610     -0.00000
     86      -0.4901     -0.00000
     87      -0.3948     -0.00000
     88      -0.2920     -0.00000
     89      -0.1190     -0.00000
     90      -0.0309     -0.00000
     91       0.0723     -0.00000
     92       0.1790     -0.00000
     93       0.3915     -0.00000
     94       0.4419     -0.00000
     95       0.5525     -0.00000
     96       0.5953     -0.00000
     97       0.6383     -0.00000
     98       0.7298     -0.00000
     99       0.8359     -0.00000
    100       0.8881     -0.00000
    101       0.9284     -0.00000
    102       0.9891     -0.00000
    103       1.0390     -0.00000
    104       1.1766     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8372      2.00000
      2     -15.5775      2.00000
      3     -15.2920      2.00000
      4     -15.1217      2.00000
      5     -14.8620      2.00000
      6     -14.7518      2.00000
      7     -14.7081      2.00000
      8     -14.6271      2.00000
      9     -14.4232      2.00000
     10     -14.3569      2.00000
     11     -14.2938      2.00000
     12     -14.2130      2.00000
     13     -14.1697      2.00000
     14     -14.1427      2.00000
     15     -13.8121      2.00000
     16     -13.5343      2.00000
     17     -13.2980      2.00000
     18     -13.1290      2.00000
     19     -11.6436      2.00000
     20     -11.3663      2.00000
     21     -11.1245      2.00000
     22     -10.9162      2.00000
     23     -10.6263      2.00000
     24     -10.5480      2.00000
     25     -10.4676      2.00000
     26     -10.3241      2.00000
     27     -10.1166      2.00000
     28     -10.0257      2.00000
     29      -9.5896      2.00000
     30      -9.2772      2.00000
     31      -7.4867      2.00000
     32      -7.3928      2.00000
     33      -7.2247      2.00000
     34      -7.0757      2.00000
     35      -6.4904      2.00000
     36      -6.4215      2.00000
     37      -6.3859      2.00000
     38      -6.3464      2.00000
     39      -6.2983      2.00000
     40      -6.2521      2.00000
     41      -6.2073      2.00000
     42      -6.0866      2.00000
     43      -5.9414      2.00000
     44      -5.8203      2.00000
     45      -5.7685      2.00000
     46      -5.6371      2.00000
     47      -5.5930      2.00000
     48      -5.4225      2.00000
     49      -5.3201      2.00000
     50      -5.3057      2.00000
     51      -5.1815      2.00000
     52      -5.0696      2.00000
     53      -4.9790      2.00000
     54      -4.9223      2.00000
     55      -4.8187      2.00000
     56      -4.8102      2.00000
     57      -4.6362      2.00000
     58      -4.6264      2.00000
     59      -4.5484      2.00000
     60      -4.4839      2.00000
     61      -4.3675      2.00000
     62      -4.2456      2.00000
     63      -4.0037      2.00000
     64      -3.9390      2.00000
     65      -3.8913      2.00000
     66      -3.8409      2.00000
     67      -3.7815      2.00000
     68      -3.6575      2.00000
     69      -3.5783      2.00000
     70      -3.5311      2.00000
     71      -3.4635      2.00000
     72      -3.3379      2.00000
     73      -3.2826      2.00000
     74      -3.2395      2.00000
     75      -3.1216      2.00000
     76      -3.0515      2.00000
     77      -2.9986      2.00000
     78      -2.9120      2.00000
     79      -2.8449      2.00000
     80      -2.6597      2.00000
     81      -2.5615      2.00000
     82      -2.2755      2.00001
     83      -2.1719      2.00023
     84      -2.0132      2.00901
     85      -0.5767     -0.00000
     86      -0.3960     -0.00000
     87      -0.3106     -0.00000
     88      -0.2545     -0.00000
     89      -0.0454     -0.00000
     90      -0.0135     -0.00000
     91       0.1154     -0.00000
     92       0.2278     -0.00000
     93       0.5161     -0.00000
     94       0.5823     -0.00000
     95       0.6718     -0.00000
     96       0.7692     -0.00000
     97       0.8352     -0.00000
     98       0.8645     -0.00000
     99       0.8932     -0.00000
    100       0.9494     -0.00000
    101       1.0491     -0.00000
    102       1.1224     -0.00000
    103       1.2100     -0.00000
    104       1.3261     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3650      2.00000
      2     -15.1108      2.00000
      3     -14.9453      2.00000
      4     -14.9148      2.00000
      5     -14.7686      2.00000
      6     -14.7339      2.00000
      7     -14.6596      2.00000
      8     -14.5487      2.00000
      9     -14.3208      2.00000
     10     -14.3015      2.00000
     11     -14.2222      2.00000
     12     -14.0795      2.00000
     13     -14.0259      2.00000
     14     -13.9002      2.00000
     15     -13.8117      2.00000
     16     -13.7294      2.00000
     17     -13.1648      2.00000
     18     -12.9701      2.00000
     19     -11.4908      2.00000
     20     -11.2848      2.00000
     21     -11.1774      2.00000
     22     -11.1045      2.00000
     23     -10.9998      2.00000
     24     -10.9745      2.00000
     25     -10.8508      2.00000
     26     -10.7084      2.00000
     27     -10.4175      2.00000
     28     -10.1876      2.00000
     29      -9.9670      2.00000
     30      -9.9002      2.00000
     31      -7.6599      2.00000
     32      -7.6380      2.00000
     33      -7.3500      2.00000
     34      -7.3135      2.00000
     35      -6.5577      2.00000
     36      -6.5315      2.00000
     37      -6.4875      2.00000
     38      -6.3557      2.00000
     39      -6.2913      2.00000
     40      -6.2335      2.00000
     41      -6.1718      2.00000
     42      -6.0535      2.00000
     43      -6.0058      2.00000
     44      -5.8557      2.00000
     45      -5.8292      2.00000
     46      -5.7233      2.00000
     47      -5.5430      2.00000
     48      -5.4822      2.00000
     49      -5.3685      2.00000
     50      -5.2550      2.00000
     51      -5.2030      2.00000
     52      -5.1648      2.00000
     53      -5.0940      2.00000
     54      -5.0467      2.00000
     55      -4.9700      2.00000
     56      -4.9146      2.00000
     57      -4.8517      2.00000
     58      -4.7813      2.00000
     59      -4.6989      2.00000
     60      -4.5677      2.00000
     61      -4.5366      2.00000
     62      -4.3806      2.00000
     63      -4.2346      2.00000
     64      -4.1572      2.00000
     65      -3.9830      2.00000
     66      -3.9468      2.00000
     67      -3.8541      2.00000
     68      -3.7867      2.00000
     69      -3.7351      2.00000
     70      -3.6340      2.00000
     71      -3.6300      2.00000
     72      -3.5978      2.00000
     73      -3.5431      2.00000
     74      -3.4824      2.00000
     75      -3.1597      2.00000
     76      -3.0700      2.00000
     77      -2.9839      2.00000
     78      -2.9413      2.00000
     79      -2.8855      2.00000
     80      -2.8544      2.00000
     81      -2.7257      2.00000
     82      -2.5755      2.00000
     83      -2.1523      2.00040
     84      -2.0196      2.00801
     85      -0.4377     -0.00000
     86      -0.2919     -0.00000
     87      -0.2266     -0.00000
     88      -0.0686     -0.00000
     89      -0.0046     -0.00000
     90       0.1840     -0.00000
     91       0.2320     -0.00000
     92       0.2866     -0.00000
     93       0.4752     -0.00000
     94       0.5659     -0.00000
     95       0.6466     -0.00000
     96       0.6977     -0.00000
     97       0.7455     -0.00000
     98       0.8111     -0.00000
     99       0.8680     -0.00000
    100       0.8784     -0.00000
    101       0.9888     -0.00000
    102       1.0762     -0.00000
    103       1.1681     -0.00000
    104       1.2025     -0.00000


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


 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
 42.401 -71.808   0.000  -0.024  -0.056   0.000  -0.039  -0.090
-71.808 124.106  -0.000   0.041   0.094  -0.000   0.065   0.150
  0.000  -0.000   9.655   0.000   0.000  15.387   0.000   0.000
 -0.024   0.041   0.000   9.654  -0.002   0.000  15.384  -0.003
 -0.056   0.094   0.000  -0.002   9.651   0.000  -0.003  15.379
  0.000  -0.000  15.387   0.000   0.000  24.529   0.000   0.000
 -0.039   0.065   0.000  15.384  -0.003   0.000  24.525  -0.004
 -0.090   0.150   0.000  -0.003  15.379   0.000  -0.004  24.517
  0.000  -0.000  -0.004  -0.000   0.000  -0.007  -0.000   0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.001  -0.000  -0.002   0.003  -0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.003
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.011  -0.023   0.000   0.112   0.252   0.000  -0.026  -0.062   0.000   0.000  -0.001   0.025   0.011
 -0.023   0.013   0.000  -0.046  -0.098   0.000   0.013   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.449   0.000   0.000  -0.724   0.000   0.000  -0.069   0.013   0.000   0.000   0.000
  0.112  -0.046   0.000   2.678   0.341   0.000  -0.812  -0.114   0.000   0.000  -0.039  -0.133  -0.066
  0.252  -0.098   0.000   0.341   2.855   0.000  -0.113  -0.829   0.000   0.000   0.016  -0.108  -0.094
  0.000   0.000  -0.724   0.000   0.000   0.235   0.000   0.000   0.020  -0.004   0.000   0.000   0.000
 -0.026   0.013   0.000  -0.812  -0.113   0.000   0.270   0.043   0.000   0.000   0.012   0.042   0.021
 -0.062   0.026   0.000  -0.114  -0.829   0.000   0.043   0.271   0.000   0.000  -0.005   0.036   0.031
  0.000   0.000  -0.069   0.000   0.000   0.020   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.013   0.000   0.000  -0.004   0.000   0.000  -0.016   0.034   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.039   0.016   0.000   0.012  -0.005   0.000   0.000   0.011   0.001   0.000
  0.025  -0.005   0.000  -0.133  -0.108   0.000   0.042   0.036   0.000   0.000   0.001   0.033   0.015
  0.011  -0.003   0.000  -0.066  -0.094   0.000   0.021   0.031   0.000   0.000   0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0978: real time      0.1009
    FORLOC:  cpu time      0.0036: real time      0.0037
    FORNL :  cpu time      0.4755: real time      0.4756
    STRESS:  cpu time      0.9161: real time      0.9166
    FORCOR:  cpu time      0.0346: real time      0.0346
    FORHAR:  cpu time      0.0110: real time      0.0110
    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    22.18944    22.18944    22.18944
  Ewald   15249.07854 19453.14070-19664.35333    -0.00000    -0.00000   181.11352
  Hartree 16890.93787 20574.55944-16377.85131     0.00000    -0.00000   314.01843
  E(xc)    -614.29581  -613.32304  -618.47748    -0.00000     0.00000    -1.69702
  Local  -35158.51676-43026.79830 33003.92176    -0.00000     0.00000  -504.25382
  n-local  2286.99211  2289.27356  2310.41252     0.00000     0.00000     8.99354
  augment  -522.28747  -519.64406  -527.72911     0.00000     0.00000    -2.67493
  Kinetic  1845.27221  1816.49556  1849.31832     0.00000     0.00000     4.38371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.62988    -4.10670    -2.56918     0.00000     0.00000    -0.11657
  in kB      -0.43025    -2.80519    -1.75495     0.00000     0.00000    -0.07963
  external pressure =       -1.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.325E+02 0.108E-12 -.190E+03   0.415E+02 0.538E-14 0.194E+03   -.910E+01 -.530E-24 -.400E+01   0.131E-03 0.184E-13 -.366E-02
   -.565E+02 -.731E-12 0.899E+02   0.584E+02 0.648E-14 -.100E+03   -.190E+01 -.487E-24 0.103E+02   -.328E-02 0.516E-13 -.738E-02
   0.821E+02 0.482E-12 0.345E+03   -.802E+02 -.633E-14 -.355E+03   -.225E+01 -.961E-26 0.108E+02   0.427E-03 0.124E-14 -.249E-03
   0.203E+02 0.134E-11 0.182E+03   -.295E+02 -.426E-14 -.186E+03   0.926E+01 -.706E-25 0.385E+01   0.488E-02 0.570E-15 -.113E-02
   -.765E+02 0.297E-12 -.330E+03   0.739E+02 0.454E-14 0.341E+03   0.263E+01 0.242E-24 -.104E+02   0.328E-02 0.267E-13 -.122E-02
   0.604E+02 -.142E-12 -.935E+02   -.624E+02 -.887E-14 0.104E+03   0.218E+01 -.170E-24 -.108E+02   -.413E-03 -.121E-14 -.263E-02
   0.175E+03 0.394E-12 -.213E+03   -.178E+03 -.497E-14 0.201E+03   0.353E+01 -.299E-24 0.117E+02   0.225E-02 -.241E-13 -.111E-02
   -.179E+02 -.191E-12 -.351E+03   0.257E+02 -.294E-14 0.361E+03   -.777E+01 0.183E-24 -.940E+01   -.615E-02 -.500E-13 -.862E-03
   0.483E+02 -.307E-12 0.166E+02   -.402E+02 -.316E-14 -.871E+01   -.844E+01 -.223E-24 -.764E+01   -.598E-03 -.261E-14 -.392E-02
   -.187E+03 -.948E-13 0.201E+03   0.191E+03 -.778E-14 -.191E+03   -.403E+01 -.157E-24 -.114E+02   -.268E-02 0.569E-13 -.135E-02
   -.299E+02 0.260E-11 -.177E+02   0.211E+02 -.614E-14 0.103E+02   0.879E+01 0.141E-23 0.740E+01   0.472E-02 0.517E-14 -.999E-02
   0.907E+01 0.188E-12 0.362E+03   -.154E+02 -.736E-14 -.372E+03   0.700E+01 -.958E-25 0.969E+01   0.120E-02 0.526E-14 -.101E-02
   0.218E+03 -.455E-13 -.433E+03   -.220E+03 0.446E-14 0.438E+03   0.214E+01 -.185E-24 -.481E+01   0.951E-02 0.228E-13 0.825E-02
   0.134E+03 0.134E-12 -.308E+02   -.138E+03 0.598E-14 0.296E+02   0.385E+01 -.486E-24 0.119E+01   0.174E-01 0.133E-13 0.274E-02
   0.508E+02 -.387E-12 -.393E+03   -.558E+02 -.869E-14 0.393E+03   0.507E+01 0.319E-24 0.166E+00   -.201E-01 0.175E-12 -.175E-02
   0.177E+03 -.507E-12 0.217E+03   -.182E+03 0.235E-14 -.219E+03   0.483E+01 -.997E-25 0.234E+01   -.664E-03 0.334E-13 -.510E-02
   -.415E+02 -.654E-12 -.393E+03   0.407E+02 0.954E-14 0.397E+03   0.892E+00 -.120E-24 -.403E+01   -.115E-01 0.968E-13 0.111E-02
   0.753E+02 -.119E-11 -.838E+02   -.762E+02 -.123E-14 0.875E+02   0.983E+00 -.249E-24 -.395E+01   -.320E-05 0.344E-14 -.215E-02
   -.221E+03 -.516E-12 0.434E+03   0.223E+03 0.130E-13 -.439E+03   -.148E+01 -.212E-25 0.559E+01   -.179E-02 -.120E-12 0.131E-02
   -.144E+03 0.490E-12 0.173E+02   0.148E+03 -.417E-14 -.162E+02   -.376E+01 -.153E-24 -.121E+01   -.540E-02 -.395E-13 -.121E-01
   -.161E+03 0.256E-13 -.220E+03   0.166E+03 0.599E-14 0.223E+03   -.470E+01 -.407E-24 -.253E+01   0.255E-02 -.160E-13 -.427E-02
   -.533E+02 0.660E-13 0.389E+03   0.581E+02 0.963E-14 -.388E+03   -.530E+01 -.687E-25 -.958E+00   0.185E-02 -.219E-13 -.188E-02
   -.667E+02 -.418E-13 0.976E+02   0.676E+02 -.328E-14 -.102E+03   -.852E+00 0.170E-25 0.403E+01   -.407E-02 -.383E-13 -.642E-02
   0.408E+02 0.604E-13 0.396E+03   -.397E+02 0.517E-14 -.399E+03   -.110E+01 0.407E-26 0.388E+01   0.632E-03 0.826E-15 -.120E-02
   -.177E+03 0.202E-11 -.394E+03   0.180E+03 -.392E-14 0.397E+03   -.338E+01 -.835E-25 -.329E+01   -.880E-03 -.234E-12 0.316E-02
   0.369E+02 0.203E-12 -.261E+02   -.333E+02 0.383E-14 0.294E+02   -.369E+01 -.589E-25 -.328E+01   -.574E-03 0.124E-13 -.468E-02
   -.630E+02 -.967E-13 0.435E+03   0.623E+02 -.270E-14 -.439E+03   0.855E+00 0.856E-25 0.490E+01   0.963E-03 0.169E-13 0.504E-03
   -.384E+02 -.121E-12 0.271E+02   0.351E+02 -.736E-14 -.306E+02   0.333E+01 0.470E-24 0.346E+01   -.117E-01 -.876E-13 -.107E-01
   0.190E+03 -.310E-13 0.401E+03   -.193E+03 0.253E-14 -.404E+03   0.364E+01 0.986E-25 0.304E+01   -.104E-02 -.501E-14 0.185E-03
   0.484E+02 0.175E-11 -.441E+03   -.473E+02 -.163E-14 0.445E+03   -.114E+01 -.117E-24 -.475E+01   0.188E-01 -.143E-12 -.360E-02
 -----------------------------------------------------------------------------------------------
   -.110E+00 0.510E-11 0.218E+00   -.114E-12 -.586E-14 0.568E-12   0.114E+00 -.126E-23 -.145E+00   -.226E-02 -.242E-12 -.710E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.60362     -0.00000      6.00670        -0.009651      0.000000      0.024488
     14.02213      1.92970      5.72484         0.000116      0.000000      0.044927
     23.95766      1.92970      0.31466        -0.303599     -0.000000      0.320443
      6.74924      1.92970      2.66556         0.032844     -0.000000      0.107011
     16.40998     -0.00000      8.21270        -0.018007      0.000000      0.046295
      0.46960      0.00000      2.95473         0.146302      0.000000     -0.255439
      4.08155      1.92970      6.61763         0.013226      0.000000     -0.026356
     11.60414     -0.00000      8.35538         0.045718     -0.000000      0.001718
     21.58880      0.00000      2.99462        -0.308980      0.000000      0.264153
     10.28747      0.00000      2.14245        -0.041780      0.000000     -0.754661
     18.82657      1.92970      5.57011        -0.029602     -0.000000      0.010334
      2.83872      1.92970      0.27477         0.621998     -0.000000      0.324934
      3.34628     -0.00000      8.06997        -0.038580      0.000000      0.003871
      5.67792      0.00000      4.48216        -0.025409      0.000000     -0.018274
      9.98277      1.92970      8.16802         0.010982      0.000000     -0.008375
     19.93103      1.92970      2.66013         0.182323     -0.000000     -0.017267
     14.25201      1.92970      8.15171         0.014310     -0.000000     -0.021324
     24.11857      1.92970      2.79232         0.068260      0.000000     -0.231083
     10.91180      1.92970      0.57055        -0.024193      0.000000      0.609057
      8.68047      1.92970      4.21605        -0.031446      0.000000     -0.083159
     20.44393      0.00000      5.95594        -0.003427      0.000000     -0.000925
      4.49623      0.00000      0.60926        -0.507637      0.000000     -0.254128
     16.15520      0.00000      5.77514         0.010828      0.000000     -0.020867
      0.30895      0.00000      0.47684        -0.048531      0.000000      0.264709
     18.25191      1.92970      8.08836         0.022065     -0.000000     -0.032699
      2.34131      1.92970      2.75597        -0.099187      0.000000     -0.045972
      7.93714      0.00000      1.20531         0.167581      0.000000      0.179678
     12.13586      0.00000      5.89318         0.015737      0.000000     -0.038640
     22.08595      0.00000      0.51342         0.152883      0.000000     -0.366577
      6.42600      1.92970      7.50226        -0.015144      0.000000     -0.025872
 -----------------------------------------------------------------------------------
    total drift:                                0.002133      0.000000      0.002111


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.24452531 eV

  energy  without entropy=     -130.26359747  energy(sigma->0) =     -130.25088270
 
 d Force = 0.9728475E-04[-0.925E-04, 0.287E-03]  d Energy = 0.6152201E-04 0.358E-04
 d Force = 0.2238718E+00[ 0.221E+00, 0.227E+00]  d Ewald  = 0.2238708E+00 0.103E-05


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


    POTLOK:  cpu time      0.0358: real time      0.0361


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


 stress matrix after NEB project (eV)
     -0.62988      0.00000     -0.11657
      0.00000     -4.10670      0.00000
     -0.11657      0.00000     -2.56918
  FORCES: max atom, RMS     0.088906    0.028938
  FORCE total and by dimension    0.158501    0.083159
  Stress total and by dimension    4.887700    4.106702


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


    WAVPRE:  cpu time      0.0082: real time      0.0206
    FEWALD:  cpu time      0.0005: real time      0.0008
    ORTHCH:  cpu time      0.1457: real time      0.1458
     LOOP+:  cpu time     11.1739: real time     11.2660


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


    POTLOK:  cpu time      0.0331: real time      0.0338
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6975: real time      1.6996
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0965: real time      0.0992
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8303: real time      1.8357

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.9311920E-03  (-0.3236123E-01)
 number of electron     167.9999914 magnetization 
 augmentation part      -24.6664658 magnetization 

 Broyden mixing:
  rms(total) = 0.30978E-01    rms(broyden)= 0.30976E-01
  rms(prec ) = 0.31245E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.13653459
  -Hartree energ DENC   =    -21087.92342838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.54381326
  PAW double counting   =     12695.47988503   -11993.04428914
  entropy T*S    EENTRO =         0.01910071
  eigenvalues    EBANDS =     -1257.72227809
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24359620 eV

  energy without entropy =     -130.26269691  energy(sigma->0) =     -130.24996310


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




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


    POTLOK:  cpu time      0.0446: real time      0.0451
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9058: real time      1.9065
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0997: real time      0.0998
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0535: real time      2.0547

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2114826E-02  (-0.2466612E-02)
 number of electron     167.9999914 magnetization 
 augmentation part      -24.6664899 magnetization 

 Broyden mixing:
  rms(total) = 0.14903E-01    rms(broyden)= 0.14902E-01
  rms(prec ) = 0.15227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.13653459
  -Hartree energ DENC   =    -21087.93744515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.54255742
  PAW double counting   =     12694.30112211   -11991.86500540
  entropy T*S    EENTRO =         0.01919298
  eigenvalues    EBANDS =     -1257.71224508
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24571102 eV

  energy without entropy =     -130.26490400  energy(sigma->0) =     -130.25210868


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0440: real time      0.0445
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      1.9690: real time      1.9704
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0994: real time      0.0994
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1161: real time      2.1179

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.9316718E-04  (-0.5902537E-04)
 number of electron     167.9999914 magnetization 
 augmentation part      -24.6664895 magnetization 

 Broyden mixing:
  rms(total) = 0.99204E-02    rms(broyden)= 0.99204E-02
  rms(prec ) = 0.10102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  0.7752  0.7752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.13653459
  -Hartree energ DENC   =    -21087.93447010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.54311773
  PAW double counting   =     12693.84632422   -11991.40972868
  entropy T*S    EENTRO =         0.01910988
  eigenvalues    EBANDS =     -1257.71496237
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24561786 eV

  energy without entropy =     -130.26472773  energy(sigma->0) =     -130.25198782


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0459: real time      0.0465
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      1.9744: real time      1.9762
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0979: real time      0.0979
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.1222: real time      2.1246

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.3332986E-04  (-0.1618464E-04)
 number of electron     167.9999914 magnetization 
 augmentation part      -24.6664942 magnetization 

 Broyden mixing:
  rms(total) = 0.66193E-02    rms(broyden)= 0.66193E-02
  rms(prec ) = 0.66941E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9921
  0.7412  1.1176  1.1176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.13653459
  -Hartree energ DENC   =    -21087.93268784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.54313911
  PAW double counting   =     12693.73712211   -11991.30036575
  entropy T*S    EENTRO =         0.01907315
  eigenvalues    EBANDS =     -1257.71681400
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24558453 eV

  energy without entropy =     -130.26465767  energy(sigma->0) =     -130.25194224


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0449: real time      0.0466
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      1.5840: real time      1.5846
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6319: real time      1.6342

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.6529939E-05  (-0.2727639E-05)
 number of electron     167.9999914 magnetization 
 augmentation part      -24.6664942 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.13653459
  -Hartree energ DENC   =    -21087.93084709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.54287576
  PAW double counting   =     12693.62997988   -11991.19314250
  entropy T*S    EENTRO =         0.01905695
  eigenvalues    EBANDS =     -1257.71897641
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24557800 eV

  energy without entropy =     -130.26463495  energy(sigma->0) =     -130.25193031


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5773       2 -95.4240       3 -95.6706       4 -94.5838       5 -95.3753
       6 -95.6720       7 -94.4280       8 -95.2816       9 -95.4387      10 -94.4654
      11 -95.3954      12 -95.4581      13 -92.2225      14 -92.5275      15 -93.1004
      16 -93.3528      17 -93.3242      18 -93.6714      19 -92.1360      20 -92.5817
      21 -93.3284      22 -93.1766      23 -93.3947      24 -93.6928      25 -93.4166
      26 -93.7010      27 -92.6829      28 -93.5192      29 -93.5802      30 -92.6549
 
 
 
 E-fermi :  -1.5807     XC(G=0):  -3.5814     alpha+bet : -3.4022

 Fermi energy:        -1.5807242288

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5689      2.00000
      2     -16.3010      2.00000
      3     -15.9534      2.00000
      4     -15.7769      2.00000
      5     -15.5006      2.00000
      6     -15.3883      2.00000
      7     -15.2016      2.00000
      8     -14.8977      2.00000
      9     -14.8410      2.00000
     10     -14.6759      2.00000
     11     -14.5707      2.00000
     12     -14.4920      2.00000
     13     -14.3672      2.00000
     14     -14.3070      2.00000
     15     -14.2431      2.00000
     16     -13.7499      2.00000
     17     -13.4815      2.00000
     18     -13.4418      2.00000
     19     -11.3415      2.00000
     20     -11.1063      2.00000
     21     -10.9437      2.00000
     22     -10.5962      2.00000
     23     -10.3446      2.00000
     24     -10.0679      2.00000
     25      -9.8358      2.00000
     26      -9.7011      2.00000
     27      -9.1311      2.00000
     28      -8.9746      2.00000
     29      -8.9414      2.00000
     30      -8.0885      2.00000
     31      -6.9773      2.00000
     32      -6.7290      2.00000
     33      -6.4917      2.00000
     34      -6.2612      2.00000
     35      -6.1415      2.00000
     36      -6.0336      2.00000
     37      -5.9197      2.00000
     38      -5.7457      2.00000
     39      -5.5098      2.00000
     40      -5.4689      2.00000
     41      -5.4211      2.00000
     42      -5.3062      2.00000
     43      -5.1911      2.00000
     44      -5.1384      2.00000
     45      -5.0565      2.00000
     46      -4.9095      2.00000
     47      -4.8567      2.00000
     48      -4.7029      2.00000
     49      -4.6915      2.00000
     50      -4.6299      2.00000
     51      -4.5520      2.00000
     52      -4.4358      2.00000
     53      -4.4106      2.00000
     54      -4.3256      2.00000
     55      -4.3227      2.00000
     56      -4.2239      2.00000
     57      -4.2163      2.00000
     58      -3.9912      2.00000
     59      -3.9073      2.00000
     60      -3.8733      2.00000
     61      -3.7719      2.00000
     62      -3.7269      2.00000
     63      -3.6920      2.00000
     64      -3.6382      2.00000
     65      -3.5721      2.00000
     66      -3.5115      2.00000
     67      -3.4023      2.00000
     68      -3.3694      2.00000
     69      -3.2882      2.00000
     70      -3.2539      2.00000
     71      -3.1886      2.00000
     72      -3.0949      2.00000
     73      -2.9925      2.00000
     74      -2.8884      2.00000
     75      -2.8497      2.00000
     76      -2.6985      2.00000
     77      -2.6866      2.00000
     78      -2.6373      2.00000
     79      -2.5419      2.00000
     80      -2.5288      2.00000
     81      -2.3238      2.00000
     82      -2.0686      2.00303
     83      -1.7862      2.05548
     84      -1.6741      1.70255
     85      -1.2124     -0.02577
     86      -1.1730     -0.01408
     87      -0.8996     -0.00002
     88      -0.7916     -0.00000
     89      -0.5975     -0.00000
     90      -0.5277     -0.00000
     91      -0.4324     -0.00000
     92      -0.2143     -0.00000
     93      -0.1079     -0.00000
     94      -0.0339     -0.00000
     95       0.1834     -0.00000
     96       0.2033     -0.00000
     97       0.2064     -0.00000
     98       0.3901     -0.00000
     99       0.3910     -0.00000
    100       0.4971     -0.00000
    101       0.5678     -0.00000
    102       0.6812     -0.00000
    103       0.8167     -0.00000
    104       0.9092     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4822      2.00000
      2     -16.2148      2.00000
      3     -15.8710      2.00000
      4     -15.6954      2.00000
      5     -15.4158      2.00000
      6     -15.3112      2.00000
      7     -15.1310      2.00000
      8     -14.8195      2.00000
      9     -14.7756      2.00000
     10     -14.6113      2.00000
     11     -14.5490      2.00000
     12     -14.4520      2.00000
     13     -14.3310      2.00000
     14     -14.2351      2.00000
     15     -14.2326      2.00000
     16     -13.6833      2.00000
     17     -13.4409      2.00000
     18     -13.4245      2.00000
     19     -11.3955      2.00000
     20     -11.1486      2.00000
     21     -10.9498      2.00000
     22     -10.6141      2.00000
     23     -10.3816      2.00000
     24     -10.1134      2.00000
     25      -9.8760      2.00000
     26      -9.7338      2.00000
     27      -9.2657      2.00000
     28      -9.0911      2.00000
     29      -9.0110      2.00000
     30      -8.2266      2.00000
     31      -6.9149      2.00000
     32      -6.6755      2.00000
     33      -6.4880      2.00000
     34      -6.4495      2.00000
     35      -6.2920      2.00000
     36      -6.1420      2.00000
     37      -6.0813      2.00000
     38      -5.9204      2.00000
     39      -5.8234      2.00000
     40      -5.6738      2.00000
     41      -5.6096      2.00000
     42      -5.4633      2.00000
     43      -5.4529      2.00000
     44      -5.4012      2.00000
     45      -5.2919      2.00000
     46      -5.1191      2.00000
     47      -5.0811      2.00000
     48      -4.9246      2.00000
     49      -4.9176      2.00000
     50      -4.8324      2.00000
     51      -4.6226      2.00000
     52      -4.5955      2.00000
     53      -4.5283      2.00000
     54      -4.4994      2.00000
     55      -4.4529      2.00000
     56      -4.4287      2.00000
     57      -4.2753      2.00000
     58      -4.1826      2.00000
     59      -4.1267      2.00000
     60      -3.9883      2.00000
     61      -3.9365      2.00000
     62      -3.9051      2.00000
     63      -3.7430      2.00000
     64      -3.7081      2.00000
     65      -3.5848      2.00000
     66      -3.5575      2.00000
     67      -3.4327      2.00000
     68      -3.3915      2.00000
     69      -3.2246      2.00000
     70      -3.1443      2.00000
     71      -3.0993      2.00000
     72      -3.0832      2.00000
     73      -2.9684      2.00000
     74      -2.9064      2.00000
     75      -2.8500      2.00000
     76      -2.7834      2.00000
     77      -2.7669      2.00000
     78      -2.6671      2.00000
     79      -2.5815      2.00000
     80      -2.5289      2.00000
     81      -2.0568      2.00388
     82      -1.9713      2.01857
     83      -1.7985      2.06415
     84      -1.7387      1.97477
     85      -1.0980     -0.00338
     86      -0.6985     -0.00000
     87      -0.6110     -0.00000
     88      -0.4547     -0.00000
     89      -0.3302     -0.00000
     90      -0.2917     -0.00000
     91      -0.1922     -0.00000
     92      -0.1102     -0.00000
     93       0.0362     -0.00000
     94       0.1169     -0.00000
     95       0.1696     -0.00000
     96       0.3047     -0.00000
     97       0.3209     -0.00000
     98       0.4110     -0.00000
     99       0.5745     -0.00000
    100       0.6173     -0.00000
    101       0.6955     -0.00000
    102       0.7859     -0.00000
    103       0.8357     -0.00000
    104       0.9158     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2297      2.00000
      2     -15.9640      2.00000
      3     -15.6361      2.00000
      4     -15.4625      2.00000
      5     -15.1741      2.00000
      6     -15.0936      2.00000
      7     -14.9403      2.00000
      8     -14.6125      2.00000
      9     -14.5997      2.00000
     10     -14.5318      2.00000
     11     -14.4223      2.00000
     12     -14.3428      2.00000
     13     -14.2438      2.00000
     14     -14.2316      2.00000
     15     -14.0408      2.00000
     16     -13.5161      2.00000
     17     -13.4162      2.00000
     18     -13.3124      2.00000
     19     -11.5387      2.00000
     20     -11.2649      2.00000
     21     -11.0018      2.00000
     22     -10.7074      2.00000
     23     -10.4854      2.00000
     24     -10.2835      2.00000
     25     -10.0681      2.00000
     26      -9.8376      2.00000
     27      -9.6856      2.00000
     28      -9.4985      2.00000
     29      -9.2144      2.00000
     30      -8.6499      2.00000
     31      -7.0975      2.00000
     32      -6.9213      2.00000
     33      -6.8524      2.00000
     34      -6.6667      2.00000
     35      -6.5883      2.00000
     36      -6.4538      2.00000
     37      -6.2549      2.00000
     38      -6.1794      2.00000
     39      -6.0751      2.00000
     40      -5.9642      2.00000
     41      -5.9075      2.00000
     42      -5.7899      2.00000
     43      -5.7626      2.00000
     44      -5.7309      2.00000
     45      -5.6413      2.00000
     46      -5.5074      2.00000
     47      -5.3715      2.00000
     48      -5.3139      2.00000
     49      -5.2713      2.00000
     50      -5.1177      2.00000
     51      -5.0792      2.00000
     52      -4.9827      2.00000
     53      -4.7865      2.00000
     54      -4.7307      2.00000
     55      -4.6706      2.00000
     56      -4.5734      2.00000
     57      -4.4903      2.00000
     58      -4.4075      2.00000
     59      -4.2952      2.00000
     60      -4.2393      2.00000
     61      -4.1281      2.00000
     62      -4.0595      2.00000
     63      -4.0119      2.00000
     64      -3.8283      2.00000
     65      -3.6381      2.00000
     66      -3.5783      2.00000
     67      -3.4381      2.00000
     68      -3.4068      2.00000
     69      -3.3957      2.00000
     70      -3.3531      2.00000
     71      -3.1926      2.00000
     72      -3.1285      2.00000
     73      -3.0771      2.00000
     74      -3.0026      2.00000
     75      -2.9793      2.00000
     76      -2.9166      2.00000
     77      -2.8928      2.00000
     78      -2.8202      2.00000
     79      -2.7324      2.00000
     80      -2.4172      2.00000
     81      -2.2355      2.00004
     82      -2.1506      2.00042
     83      -1.9540      2.02401
     84      -1.9153      2.03949
     85      -0.8619     -0.00000
     86      -0.4874     -0.00000
     87      -0.3950     -0.00000
     88      -0.2917     -0.00000
     89      -0.1186     -0.00000
     90      -0.0310     -0.00000
     91       0.0732     -0.00000
     92       0.1821     -0.00000
     93       0.3911     -0.00000
     94       0.4409     -0.00000
     95       0.5525     -0.00000
     96       0.5943     -0.00000
     97       0.6409     -0.00000
     98       0.7321     -0.00000
     99       0.8361     -0.00000
    100       0.8864     -0.00000
    101       0.9276     -0.00000
    102       0.9879     -0.00000
    103       1.0366     -0.00000
    104       1.1755     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8384      2.00000
      2     -15.5761      2.00000
      3     -15.2934      2.00000
      4     -15.1191      2.00000
      5     -14.8627      2.00000
      6     -14.7510      2.00000
      7     -14.7055      2.00000
      8     -14.6280      2.00000
      9     -14.4233      2.00000
     10     -14.3539      2.00000
     11     -14.2935      2.00000
     12     -14.2107      2.00000
     13     -14.1688      2.00000
     14     -14.1419      2.00000
     15     -13.8121      2.00000
     16     -13.5362      2.00000
     17     -13.2963      2.00000
     18     -13.1307      2.00000
     19     -11.6448      2.00000
     20     -11.3634      2.00000
     21     -11.1253      2.00000
     22     -10.9142      2.00000
     23     -10.6267      2.00000
     24     -10.5468      2.00000
     25     -10.4658      2.00000
     26     -10.3248      2.00000
     27     -10.1128      2.00000
     28     -10.0270      2.00000
     29      -9.5907      2.00000
     30      -9.2791      2.00000
     31      -7.4881      2.00000
     32      -7.3940      2.00000
     33      -7.2228      2.00000
     34      -7.0737      2.00000
     35      -6.4923      2.00000
     36      -6.4219      2.00000
     37      -6.3859      2.00000
     38      -6.3471      2.00000
     39      -6.2979      2.00000
     40      -6.2469      2.00000
     41      -6.2058      2.00000
     42      -6.0857      2.00000
     43      -5.9424      2.00000
     44      -5.8184      2.00000
     45      -5.7684      2.00000
     46      -5.6340      2.00000
     47      -5.5937      2.00000
     48      -5.4194      2.00000
     49      -5.3207      2.00000
     50      -5.3041      2.00000
     51      -5.1827      2.00000
     52      -5.0682      2.00000
     53      -4.9797      2.00000
     54      -4.9220      2.00000
     55      -4.8187      2.00000
     56      -4.8103      2.00000
     57      -4.6368      2.00000
     58      -4.6229      2.00000
     59      -4.5497      2.00000
     60      -4.4840      2.00000
     61      -4.3677      2.00000
     62      -4.2444      2.00000
     63      -4.0046      2.00000
     64      -3.9404      2.00000
     65      -3.8930      2.00000
     66      -3.8408      2.00000
     67      -3.7821      2.00000
     68      -3.6572      2.00000
     69      -3.5793      2.00000
     70      -3.5304      2.00000
     71      -3.4632      2.00000
     72      -3.3387      2.00000
     73      -3.2848      2.00000
     74      -3.2379      2.00000
     75      -3.1204      2.00000
     76      -3.0520      2.00000
     77      -2.9948      2.00000
     78      -2.9101      2.00000
     79      -2.8467      2.00000
     80      -2.6616      2.00000
     81      -2.5631      2.00000
     82      -2.2771      2.00001
     83      -2.1730      2.00023
     84      -2.0148      2.00888
     85      -0.5779     -0.00000
     86      -0.3963     -0.00000
     87      -0.3106     -0.00000
     88      -0.2511     -0.00000
     89      -0.0447     -0.00000
     90      -0.0126     -0.00000
     91       0.1167     -0.00000
     92       0.2299     -0.00000
     93       0.5156     -0.00000
     94       0.5831     -0.00000
     95       0.6713     -0.00000
     96       0.7681     -0.00000
     97       0.8354     -0.00000
     98       0.8623     -0.00000
     99       0.8946     -0.00000
    100       0.9481     -0.00000
    101       1.0461     -0.00000
    102       1.1248     -0.00000
    103       1.2101     -0.00000
    104       1.3281     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3661      2.00000
      2     -15.1091      2.00000
      3     -14.9465      2.00000
      4     -14.9159      2.00000
      5     -14.7663      2.00000
      6     -14.7342      2.00000
      7     -14.6587      2.00000
      8     -14.5445      2.00000
      9     -14.3202      2.00000
     10     -14.3010      2.00000
     11     -14.2215      2.00000
     12     -14.0776      2.00000
     13     -14.0247      2.00000
     14     -13.9010      2.00000
     15     -13.8127      2.00000
     16     -13.7301      2.00000
     17     -13.1626      2.00000
     18     -12.9720      2.00000
     19     -11.4920      2.00000
     20     -11.2817      2.00000
     21     -11.1779      2.00000
     22     -11.1027      2.00000
     23     -11.0009      2.00000
     24     -10.9754      2.00000
     25     -10.8473      2.00000
     26     -10.7049      2.00000
     27     -10.4169      2.00000
     28     -10.1879      2.00000
     29      -9.9678      2.00000
     30      -9.9009      2.00000
     31      -7.6612      2.00000
     32      -7.6392      2.00000
     33      -7.3482      2.00000
     34      -7.3116      2.00000
     35      -6.5576      2.00000
     36      -6.5320      2.00000
     37      -6.4896      2.00000
     38      -6.3563      2.00000
     39      -6.2891      2.00000
     40      -6.2296      2.00000
     41      -6.1713      2.00000
     42      -6.0547      2.00000
     43      -6.0048      2.00000
     44      -5.8510      2.00000
     45      -5.8302      2.00000
     46      -5.7188      2.00000
     47      -5.5439      2.00000
     48      -5.4784      2.00000
     49      -5.3693      2.00000
     50      -5.2552      2.00000
     51      -5.2031      2.00000
     52      -5.1657      2.00000
     53      -5.0950      2.00000
     54      -5.0432      2.00000
     55      -4.9709      2.00000
     56      -4.9154      2.00000
     57      -4.8489      2.00000
     58      -4.7826      2.00000
     59      -4.7000      2.00000
     60      -4.5683      2.00000
     61      -4.5356      2.00000
     62      -4.3817      2.00000
     63      -4.2368      2.00000
     64      -4.1588      2.00000
     65      -3.9843      2.00000
     66      -3.9474      2.00000
     67      -3.8538      2.00000
     68      -3.7867      2.00000
     69      -3.7355      2.00000
     70      -3.6335      2.00000
     71      -3.6307      2.00000
     72      -3.5980      2.00000
     73      -3.5443      2.00000
     74      -3.4808      2.00000
     75      -3.1586      2.00000
     76      -3.0696      2.00000
     77      -2.9795      2.00000
     78      -2.9392      2.00000
     79      -2.8877      2.00000
     80      -2.8578      2.00000
     81      -2.7279      2.00000
     82      -2.5773      2.00000
     83      -2.1525      2.00040
     84      -2.0208      2.00793
     85      -0.4384     -0.00000
     86      -0.2927     -0.00000
     87      -0.2221     -0.00000
     88      -0.0691     -0.00000
     89      -0.0010     -0.00000
     90       0.1836     -0.00000
     91       0.2315     -0.00000
     92       0.2862     -0.00000
     93       0.4765     -0.00000
     94       0.5648     -0.00000
     95       0.6500     -0.00000
     96       0.6974     -0.00000
     97       0.7451     -0.00000
     98       0.8113     -0.00000
     99       0.8697     -0.00000
    100       0.8774     -0.00000
    101       0.9922     -0.00000
    102       1.0758     -0.00000
    103       1.1671     -0.00000
    104       1.2027     -0.00000


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


 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
 42.401 -71.809  -0.000  -0.024  -0.056  -0.000  -0.039  -0.090
-71.809 124.108   0.000   0.041   0.094   0.000   0.065   0.150
 -0.000   0.000   9.656   0.000   0.000  15.387   0.000   0.000
 -0.024   0.041   0.000   9.654  -0.002   0.000  15.384  -0.003
 -0.056   0.094   0.000  -0.002   9.651   0.000  -0.003  15.379
 -0.000   0.000  15.387   0.000   0.000  24.529   0.000   0.000
 -0.039   0.065   0.000  15.384  -0.003   0.000  24.525  -0.004
 -0.090   0.150   0.000  -0.003  15.379   0.000  -0.004  24.517
  0.000  -0.000  -0.004  -0.000  -0.000  -0.007  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.001   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.007  -0.003
 -0.004   0.007  -0.000   0.000  -0.005   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.112   0.252   0.000  -0.026  -0.062   0.000   0.000  -0.001   0.025   0.011
 -0.023   0.013   0.000  -0.046  -0.098   0.000   0.013   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.446   0.000   0.000  -0.723   0.000   0.000  -0.069   0.013   0.000   0.000   0.000
  0.112  -0.046   0.000   2.675   0.340   0.000  -0.811  -0.113   0.000   0.000  -0.039  -0.134  -0.066
  0.252  -0.098   0.000   0.340   2.851   0.000  -0.113  -0.828   0.000   0.000   0.015  -0.108  -0.094
  0.000   0.000  -0.723   0.000   0.000   0.234   0.000   0.000   0.020  -0.004   0.000   0.000   0.000
 -0.026   0.013   0.000  -0.811  -0.113   0.000   0.269   0.043   0.000   0.000   0.012   0.042   0.021
 -0.062   0.026   0.000  -0.113  -0.828   0.000   0.043   0.270   0.000   0.000  -0.005   0.036   0.031
  0.000   0.000  -0.069   0.000   0.000   0.020   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.013   0.000   0.000  -0.004   0.000   0.000  -0.016   0.034   0.000   0.000   0.000
 -0.001   0.001   0.000  -0.039   0.015   0.000   0.012  -0.005   0.000   0.000   0.011   0.001   0.000
  0.025  -0.005   0.000  -0.134  -0.108   0.000   0.042   0.036   0.000   0.000   0.001   0.033   0.015
  0.011  -0.003   0.000  -0.066  -0.094   0.000   0.021   0.031   0.000   0.000   0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0972: real time      0.1009
    FORLOC:  cpu time      0.0038: real time      0.0038
    FORNL :  cpu time      0.4786: real time      0.4794
    STRESS:  cpu time      0.9231: real time      0.9300
    FORCOR:  cpu time      0.0348: real time      0.0350
    FORHAR:  cpu time      0.0108: real time      0.0108
    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    22.18944    22.18944    22.18944
  Ewald   15256.90410 19453.20813-19671.99286     0.00000     0.00000   176.72635
  Hartree 16898.91278 20574.89019-16385.86210     0.00000    -0.00000   309.94425
  E(xc)    -614.28851  -613.31641  -618.47184     0.00000     0.00000    -1.70072
  Local  -35174.29722-43027.21318 33019.62652     0.00000     0.00000  -495.72346
  n-local  2286.95200  2289.23989  2310.41841     0.00000     0.00000     9.00460
  augment  -522.28727  -519.65320  -527.73302    -0.00000    -0.00000    -2.66713
  Kinetic  1845.21848  1816.51767  1849.25395     0.00000     0.00000     4.27896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69620    -4.13747    -2.57149     0.00000     0.00000    -0.13716
  in kB      -0.47555    -2.82620    -1.75652     0.00000     0.00000    -0.09369
  external pressure =       -1.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.327E+02 -.851E-14 -.190E+03   0.417E+02 0.753E-14 0.194E+03   -.910E+01 -.341E-24 -.399E+01   0.387E-02 -.370E-13 0.585E-02
   -.560E+02 -.851E-12 0.899E+02   0.580E+02 -.329E-14 -.100E+03   -.192E+01 0.326E-25 0.103E+02   -.889E-02 -.321E-13 0.656E-03
   0.821E+02 0.500E-12 0.345E+03   -.802E+02 -.639E-14 -.355E+03   -.225E+01 -.348E-24 0.108E+02   -.527E-03 -.129E-14 -.110E-02
   0.198E+02 0.103E-11 0.182E+03   -.290E+02 0.433E-14 -.185E+03   0.925E+01 -.520E-24 0.384E+01   0.924E-02 -.165E-13 0.473E-02
   -.764E+02 -.138E-14 -.330E+03   0.738E+02 0.413E-14 0.341E+03   0.264E+01 -.211E-24 -.104E+02   -.342E-02 -.200E-13 0.782E-02
   0.604E+02 -.469E-13 -.933E+02   -.625E+02 -.696E-14 0.104E+03   0.218E+01 0.767E-26 -.108E+02   -.470E-03 0.169E-15 -.269E-02
   0.174E+03 -.286E-12 -.213E+03   -.178E+03 0.522E-14 0.201E+03   0.353E+01 0.116E-24 0.117E+02   0.131E-01 0.222E-13 0.314E-02
   -.175E+02 -.801E-13 -.351E+03   0.253E+02 0.193E-14 0.361E+03   -.776E+01 -.347E-24 -.940E+01   -.518E-02 0.502E-15 0.150E-02
   0.483E+02 -.575E-14 0.168E+02   -.401E+02 -.319E-14 -.886E+01   -.844E+01 -.637E-25 -.763E+01   -.132E-02 -.106E-13 -.525E-02
   -.186E+03 -.133E-13 0.201E+03   0.190E+03 -.748E-14 -.191E+03   -.403E+01 -.247E-24 -.114E+02   -.189E-02 -.108E-13 0.266E-02
   -.295E+02 -.686E-12 -.173E+02   0.207E+02 0.608E-14 0.992E+01   0.878E+01 -.205E-24 0.739E+01   0.215E-02 -.244E-13 -.803E-02
   0.898E+01 -.112E-12 0.363E+03   -.154E+02 -.667E-14 -.372E+03   0.700E+01 -.131E-24 0.969E+01   0.151E-02 -.560E-14 -.234E-02
   0.218E+03 -.529E-14 -.433E+03   -.220E+03 -.271E-14 0.438E+03   0.215E+01 0.344E-25 -.483E+01   0.299E-01 -.243E-13 0.118E-01
   0.133E+03 -.201E-12 -.309E+02   -.137E+03 -.442E-14 0.296E+02   0.388E+01 -.463E-26 0.121E+01   0.362E-01 0.507E-13 0.192E-01
   0.515E+02 -.550E-12 -.393E+03   -.565E+02 0.894E-15 0.392E+03   0.506E+01 -.190E-24 0.192E+00   -.352E-01 0.289E-13 -.996E-03
   0.177E+03 -.609E-12 0.217E+03   -.182E+03 -.116E-15 -.219E+03   0.483E+01 -.323E-25 0.234E+01   -.193E-02 0.106E-12 -.655E-02
   -.413E+02 -.111E-12 -.393E+03   0.404E+02 0.888E-14 0.397E+03   0.866E+00 0.116E-24 -.400E+01   -.204E-01 -.698E-13 0.137E-01
   0.753E+02 -.114E-11 -.837E+02   -.762E+02 -.124E-14 0.874E+02   0.982E+00 0.890E-25 -.395E+01   -.972E-03 0.307E-15 -.313E-02
   -.221E+03 -.605E-12 0.434E+03   0.223E+03 0.119E-13 -.439E+03   -.148E+01 -.485E-25 0.559E+01   -.139E-02 0.502E-13 0.226E-02
   -.144E+03 0.151E-11 0.166E+02   0.148E+03 -.132E-14 -.155E+02   -.377E+01 -.662E-24 -.120E+01   0.158E-02 -.250E-13 0.109E-01
   -.161E+03 -.177E-13 -.220E+03   0.166E+03 -.501E-14 0.223E+03   -.469E+01 0.484E-25 -.256E+01   0.306E-03 0.216E-13 -.518E-03
   -.535E+02 0.456E-13 0.389E+03   0.583E+02 0.109E-13 -.389E+03   -.530E+01 -.471E-24 -.958E+00   0.377E-02 0.264E-13 -.291E-02
   -.661E+02 -.197E-13 0.976E+02   0.670E+02 -.753E-14 -.102E+03   -.848E+00 -.237E-24 0.403E+01   -.133E-01 0.525E-13 0.438E-02
   0.407E+02 0.110E-13 0.396E+03   -.397E+02 0.348E-14 -.400E+03   -.110E+01 0.231E-24 0.388E+01   -.125E-03 0.532E-14 -.243E-02
   -.177E+03 0.234E-12 -.394E+03   0.180E+03 -.546E-14 0.397E+03   -.340E+01 0.805E-24 -.327E+01   -.128E-01 0.190E-12 0.183E-01
   0.369E+02 0.350E-12 -.259E+02   -.333E+02 0.940E-15 0.291E+02   -.369E+01 -.455E-25 -.328E+01   0.291E-03 -.100E-13 -.350E-02
   -.632E+02 -.180E-12 0.434E+03   0.625E+02 -.968E-14 -.439E+03   0.856E+00 0.177E-24 0.490E+01   0.551E-02 -.455E-13 0.342E-02
   -.377E+02 -.233E-12 0.271E+02   0.344E+02 0.118E-14 -.306E+02   0.332E+01 -.480E-24 0.346E+01   -.211E-01 0.248E-13 -.171E-02
   0.190E+03 -.129E-12 0.401E+03   -.193E+03 0.241E-14 -.404E+03   0.364E+01 -.169E-24 0.304E+01   -.220E-02 -.666E-14 -.882E-03
   0.477E+02 -.352E-12 -.441E+03   -.466E+02 -.427E-14 0.446E+03   -.112E+01 0.890E-25 -.476E+01   0.383E-01 0.167E-12 0.102E-02
 -----------------------------------------------------------------------------------------------
   -.861E-01 -.257E-11 0.211E-01   0.114E-12 -.586E-14 0.227E-12   0.721E-01 -.301E-23 -.928E-01   0.145E-01 0.407E-12 0.693E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.59641     -0.00000      6.00540        -0.011905      0.000000      0.026079
     14.02381      1.92970      5.72453         0.010422     -0.000000      0.023776
     23.95766      1.92970      0.31466        -0.304626     -0.000000      0.320289
      6.74924      1.92970      2.66556         0.032007     -0.000000      0.098245
     16.41385     -0.00000      8.21167        -0.008522     -0.000000      0.039043
      0.46960      0.00000      2.95473         0.145864     -0.000000     -0.255373
      4.07492      1.92970      6.61367         0.014612      0.000000     -0.005327
     11.61062     -0.00000      8.35664         0.036031      0.000000     -0.009189
     21.58880      0.00000      2.99462        -0.305554     -0.000000      0.268747
     10.28747      0.00000      2.14245        -0.043348     -0.000000     -0.754131
     18.82712      1.92970      5.56506        -0.026258     -0.000000      0.023693
      2.83872      1.92970      0.27477         0.622197      0.000000      0.324865
      3.33980     -0.00000      8.06791        -0.034307      0.000000     -0.011609
      5.67140      0.00000      4.47862        -0.011279      0.000000     -0.009702
      9.98907      1.92970      8.16653         0.013878      0.000000     -0.003495
     19.93103      1.92970      2.66013         0.182117     -0.000000     -0.022006
     14.25714      1.92970      8.14936         0.005085      0.000000     -0.003299
     24.11857      1.92970      2.79232         0.068148      0.000000     -0.229950
     10.91180      1.92970      0.57055        -0.024369     -0.000000      0.609368
      8.67995      1.92970      4.21586        -0.041233      0.000000     -0.078579
     20.44468      0.00000      5.95492        -0.008456      0.000000     -0.008997
      4.49623      0.00000      0.60926        -0.507897     -0.000000     -0.254386
     16.15837      0.00000      5.77381         0.010401      0.000000     -0.018744
      0.30895      0.00000      0.47684        -0.048401      0.000000      0.264975
     18.25527      1.92970      8.08482         0.019266     -0.000000     -0.031810
      2.34131      1.92970      2.75597        -0.099279     -0.000000     -0.045800
      7.93714      0.00000      1.20531         0.168023      0.000000      0.178711
     12.13919      0.00000      5.89285         0.011416      0.000000     -0.029282
     22.08595      0.00000      0.51342         0.153488     -0.000000     -0.369836
      6.41897      1.92970      7.50181        -0.017520     -0.000000     -0.036276
 -----------------------------------------------------------------------------------
    total drift:                                0.000551     -0.000000     -0.002322


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.24557800 eV

  energy  without entropy=     -130.26463495  energy(sigma->0) =     -130.25193031
 
 d Force = 0.1119458E-02[ 0.943E-03, 0.130E-02]  d Energy = 0.1052684E-02 0.668E-04
 d Force =-0.2534523E+00[-0.268E+00,-0.239E+00]  d Ewald  =-0.2534539E+00 0.159E-05


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


    POTLOK:  cpu time      0.0365: real time      0.0365


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


 stress matrix after NEB project (eV)
     -0.69620      0.00000     -0.13716
      0.00000     -4.13747      0.00000
     -0.13716      0.00000     -2.57149
  FORCES: max atom, RMS     0.088740    0.025964
  FORCE total and by dimension    0.142208    0.078579
  Stress total and by dimension    4.924784    4.137466
 Conjugate gradient step on ions:
 trial-energy change:   -0.001053  1 .order   -0.001119   -0.001296   -0.000943
  (g-gl).g = 0.136E-02      g.g   = 0.121E-02  gl.gl    = 0.108E-02
 g(Force)  = 0.121E-02   g(Stress)= 0.000E+00 ortho     =-0.931E-04
 gamma     =   1.26894
 trial     =   1.18481
 opt step  =   4.34720  (harmonic =   4.34720) maximal distance =0.02376787
 next E    =  -130.246903   (d E  =  -0.00238)


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


    WAVPRE:  cpu time      0.0082: real time      0.0213
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1462: real time      0.1467
     LOOP+:  cpu time     11.4988: real time     11.5477


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


    POTLOK:  cpu time      0.0333: real time      0.0342
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6679: real time      1.6745
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0973: real time      0.0987
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8021: real time      1.8109

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.1314680E-01  (-0.2311585E+00)
 number of electron     167.9999911 magnetization 
 augmentation part      -24.6650057 magnetization 

 Broyden mixing:
  rms(total) = 0.82546E-01    rms(broyden)= 0.82543E-01
  rms(prec ) = 0.83253E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.95313169
  -Hartree energ DENC   =    -21088.81481354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.55986215
  PAW double counting   =     12693.35679388   -11990.91976044
  entropy T*S    EENTRO =         0.01905409
  eigenvalues    EBANDS =     -1257.62167360
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.23243772 eV

  energy without entropy =     -130.25149182  energy(sigma->0) =     -130.23878909


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




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


    POTLOK:  cpu time      0.0462: real time      0.0482
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      1.9015: real time      1.9031
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0963: real time      0.0964
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0480: real time      2.0518

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1512952E-01  (-0.1760862E-01)
 number of electron     167.9999911 magnetization 
 augmentation part      -24.6672309 magnetization 

 Broyden mixing:
  rms(total) = 0.39725E-01    rms(broyden)= 0.39721E-01
  rms(prec ) = 0.40611E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6961
  0.6961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.95313169
  -Hartree energ DENC   =    -21088.82342492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.55676145
  PAW double counting   =     12695.60765208   -11993.16903905
  entropy T*S    EENTRO =         0.01925514
  eigenvalues    EBANDS =     -1257.63307307
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24756724 eV

  energy without entropy =     -130.26682239  energy(sigma->0) =     -130.25398562


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0352: real time      0.0452
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      2.0359: real time      2.0548
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0959: real time      0.0977
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1709: real time      2.2016

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.7137899E-03  (-0.4096168E-03)
 number of electron     167.9999911 magnetization 
 augmentation part      -24.6670603 magnetization 

 Broyden mixing:
  rms(total) = 0.27341E-01    rms(broyden)= 0.27341E-01
  rms(prec ) = 0.27808E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7648
  0.7648  0.7648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.95313169
  -Hartree energ DENC   =    -21088.82471396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.55779744
  PAW double counting   =     12692.99871369   -11990.55908702
  entropy T*S    EENTRO =         0.01905682
  eigenvalues    EBANDS =     -1257.63084958
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24685345 eV

  energy without entropy =     -130.26591028  energy(sigma->0) =     -130.25320573


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0446: real time      0.0452
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      2.0204: real time      2.0246
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0949: real time      0.0975
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.1635: real time      2.1709

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.2305036E-03  (-0.1161339E-03)
 number of electron     167.9999911 magnetization 
 augmentation part      -24.6670250 magnetization 

 Broyden mixing:
  rms(total) = 0.18202E-01    rms(broyden)= 0.18202E-01
  rms(prec ) = 0.18403E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9874
  0.7458  1.1082  1.1082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.95313169
  -Hartree energ DENC   =    -21088.82457086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.55777925
  PAW double counting   =     12691.73813142   -11989.29811805
  entropy T*S    EENTRO =         0.01897710
  eigenvalues    EBANDS =     -1257.63108735
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24662295 eV

  energy without entropy =     -130.26560005  energy(sigma->0) =     -130.25294865


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0443: real time      0.0448
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9873: real time      1.9886
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0997: real time      0.0997
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1347: real time      2.1366

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.5515987E-04  (-0.1945174E-04)
 number of electron     167.9999911 magnetization 
 augmentation part      -24.6671580 magnetization 

 Broyden mixing:
  rms(total) = 0.11755E-01    rms(broyden)= 0.11755E-01
  rms(prec ) = 0.11884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1904
  2.0445  1.0810  0.8180  0.8180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.95313169
  -Hartree energ DENC   =    -21088.81855668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.55723674
  PAW double counting   =     12690.28701619   -11987.84672218
  entropy T*S    EENTRO =         0.01893624
  eigenvalues    EBANDS =     -1257.63782865
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24656779 eV

  energy without entropy =     -130.26550403  energy(sigma->0) =     -130.25287987


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0339: real time      0.0455
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      1.9432: real time      1.9450
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0983: real time      0.0998
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0792: real time      2.0941

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.3089270E-04  (-0.3125588E-04)
 number of electron     167.9999911 magnetization 
 augmentation part      -24.6671883 magnetization 

 Broyden mixing:
  rms(total) = 0.49682E-02    rms(broyden)= 0.49682E-02
  rms(prec ) = 0.49992E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1370
  2.2096  1.1234  0.8262  0.8262  0.6998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.95313169
  -Hartree energ DENC   =    -21088.81963316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.55699625
  PAW double counting   =     12688.11950077   -11985.67871319
  entropy T*S    EENTRO =         0.01884768
  eigenvalues    EBANDS =     -1257.63736678
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24653690 eV

  energy without entropy =     -130.26538458  energy(sigma->0) =     -130.25281946


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




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0338: real time      0.0437
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.8241: real time      1.8261
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8606: real time      1.8725

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.7549879E-05  (-0.8537587E-05)
 number of electron     167.9999911 magnetization 
 augmentation part      -24.6671883 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15038.95313169
  -Hartree energ DENC   =    -21088.82391597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.55698026
  PAW double counting   =     12687.82304024   -11985.38226713
  entropy T*S    EENTRO =         0.01885307
  eigenvalues    EBANDS =     -1257.63309842
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24654445 eV

  energy without entropy =     -130.26539751  energy(sigma->0) =     -130.25282880


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5883       2 -95.4100       3 -95.6712       4 -94.5860       5 -95.3643
       6 -95.6730       7 -94.4394       8 -95.2859       9 -95.4409      10 -94.4706
      11 -95.3851      12 -95.4595      13 -92.2249      14 -92.5372      15 -93.0977
      16 -93.3603      17 -93.3241      18 -93.6723      19 -92.1426      20 -92.5869
      21 -93.3161      22 -93.1778      23 -93.3747      24 -93.6938      25 -93.4015
      26 -93.7023      27 -92.6861      28 -93.5198      29 -93.5788      30 -92.6667
 
 
 
 E-fermi :  -1.5835     XC(G=0):  -3.5822     alpha+bet : -3.4022

 Fermi energy:        -1.5835306129

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5701      2.00000
      2     -16.2988      2.00000
      3     -15.9557      2.00000
      4     -15.7709      2.00000
      5     -15.4987      2.00000
      6     -15.3876      2.00000
      7     -15.1947      2.00000
      8     -14.8986      2.00000
      9     -14.8382      2.00000
     10     -14.6721      2.00000
     11     -14.5718      2.00000
     12     -14.4923      2.00000
     13     -14.3584      2.00000
     14     -14.3048      2.00000
     15     -14.2352      2.00000
     16     -13.7511      2.00000
     17     -13.4834      2.00000
     18     -13.4522      2.00000
     19     -11.3429      2.00000
     20     -11.0959      2.00000
     21     -10.9459      2.00000
     22     -10.5901      2.00000
     23     -10.3429      2.00000
     24     -10.0696      2.00000
     25      -9.8346      2.00000
     26      -9.7087      2.00000
     27      -9.1319      2.00000
     28      -8.9767      2.00000
     29      -8.9410      2.00000
     30      -8.1049      2.00000
     31      -6.9786      2.00000
     32      -6.7261      2.00000
     33      -6.4944      2.00000
     34      -6.2630      2.00000
     35      -6.1350      2.00000
     36      -6.0264      2.00000
     37      -5.9219      2.00000
     38      -5.7471      2.00000
     39      -5.5048      2.00000
     40      -5.4716      2.00000
     41      -5.4192      2.00000
     42      -5.3071      2.00000
     43      -5.1968      2.00000
     44      -5.1327      2.00000
     45      -5.0551      2.00000
     46      -4.9093      2.00000
     47      -4.8520      2.00000
     48      -4.7008      2.00000
     49      -4.6857      2.00000
     50      -4.6269      2.00000
     51      -4.5506      2.00000
     52      -4.4337      2.00000
     53      -4.4116      2.00000
     54      -4.3225      2.00000
     55      -4.3169      2.00000
     56      -4.2202      2.00000
     57      -4.2128      2.00000
     58      -3.9908      2.00000
     59      -3.8983      2.00000
     60      -3.8756      2.00000
     61      -3.7685      2.00000
     62      -3.7280      2.00000
     63      -3.6931      2.00000
     64      -3.6365      2.00000
     65      -3.5806      2.00000
     66      -3.5039      2.00000
     67      -3.4042      2.00000
     68      -3.3711      2.00000
     69      -3.2823      2.00000
     70      -3.2605      2.00000
     71      -3.1878      2.00000
     72      -3.0909      2.00000
     73      -2.9947      2.00000
     74      -2.8889      2.00000
     75      -2.8418      2.00000
     76      -2.6980      2.00000
     77      -2.6863      2.00000
     78      -2.6367      2.00000
     79      -2.5373      2.00000
     80      -2.5372      2.00000
     81      -2.3337      2.00000
     82      -2.0717      2.00300
     83      -1.7991      2.06289
     84      -1.6755      1.69459
     85      -1.2116     -0.02449
     86      -1.1728     -0.01340
     87      -0.8928     -0.00001
     88      -0.7836     -0.00000
     89      -0.5969     -0.00000
     90      -0.5201     -0.00000
     91      -0.4304     -0.00000
     92      -0.2100     -0.00000
     93      -0.1042     -0.00000
     94      -0.0372     -0.00000
     95       0.1824     -0.00000
     96       0.2010     -0.00000
     97       0.2037     -0.00000
     98       0.3860     -0.00000
     99       0.4027     -0.00000
    100       0.4970     -0.00000
    101       0.5738     -0.00000
    102       0.6751     -0.00000
    103       0.8144     -0.00000
    104       0.9171     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4833      2.00000
      2     -16.2125      2.00000
      3     -15.8732      2.00000
      4     -15.6893      2.00000
      5     -15.4141      2.00000
      6     -15.3107      2.00000
      7     -15.1239      2.00000
      8     -14.8206      2.00000
      9     -14.7729      2.00000
     10     -14.6076      2.00000
     11     -14.5500      2.00000
     12     -14.4522      2.00000
     13     -14.3225      2.00000
     14     -14.2331      2.00000
     15     -14.2247      2.00000
     16     -13.6844      2.00000
     17     -13.4445      2.00000
     18     -13.4332      2.00000
     19     -11.3969      2.00000
     20     -11.1387      2.00000
     21     -10.9521      2.00000
     22     -10.6081      2.00000
     23     -10.3796      2.00000
     24     -10.1149      2.00000
     25      -9.8737      2.00000
     26      -9.7420      2.00000
     27      -9.2665      2.00000
     28      -9.0833      2.00000
     29      -9.0195      2.00000
     30      -8.2415      2.00000
     31      -6.9162      2.00000
     32      -6.6731      2.00000
     33      -6.4896      2.00000
     34      -6.4512      2.00000
     35      -6.2842      2.00000
     36      -6.1411      2.00000
     37      -6.0816      2.00000
     38      -5.9206      2.00000
     39      -5.8211      2.00000
     40      -5.6717      2.00000
     41      -5.6074      2.00000
     42      -5.4590      2.00000
     43      -5.4506      2.00000
     44      -5.4043      2.00000
     45      -5.2869      2.00000
     46      -5.1170      2.00000
     47      -5.0775      2.00000
     48      -4.9252      2.00000
     49      -4.9169      2.00000
     50      -4.8278      2.00000
     51      -4.6207      2.00000
     52      -4.5940      2.00000
     53      -4.5280      2.00000
     54      -4.5007      2.00000
     55      -4.4509      2.00000
     56      -4.4243      2.00000
     57      -4.2674      2.00000
     58      -4.1842      2.00000
     59      -4.1289      2.00000
     60      -3.9846      2.00000
     61      -3.9350      2.00000
     62      -3.8995      2.00000
     63      -3.7448      2.00000
     64      -3.7074      2.00000
     65      -3.5866      2.00000
     66      -3.5493      2.00000
     67      -3.4441      2.00000
     68      -3.3934      2.00000
     69      -3.2234      2.00000
     70      -3.1447      2.00000
     71      -3.1014      2.00000
     72      -3.0850      2.00000
     73      -2.9673      2.00000
     74      -2.9064      2.00000
     75      -2.8492      2.00000
     76      -2.7763      2.00000
     77      -2.7619      2.00000
     78      -2.6668      2.00000
     79      -2.5805      2.00000
     80      -2.5346      2.00000
     81      -2.0658      2.00341
     82      -1.9730      2.01889
     83      -1.8099      2.06792
     84      -1.7414      1.97446
     85      -1.0977     -0.00316
     86      -0.6946     -0.00000
     87      -0.6063     -0.00000
     88      -0.4563     -0.00000
     89      -0.3251     -0.00000
     90      -0.2847     -0.00000
     91      -0.1918     -0.00000
     92      -0.1095     -0.00000
     93       0.0426     -0.00000
     94       0.1218     -0.00000
     95       0.1733     -0.00000
     96       0.3037     -0.00000
     97       0.3216     -0.00000
     98       0.4089     -0.00000
     99       0.5721     -0.00000
    100       0.6143     -0.00000
    101       0.6925     -0.00000
    102       0.7891     -0.00000
    103       0.8346     -0.00000
    104       0.9149     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2308      2.00000
      2     -15.9617      2.00000
      3     -15.6383      2.00000
      4     -15.4561      2.00000
      5     -15.1729      2.00000
      6     -15.0934      2.00000
      7     -14.9329      2.00000
      8     -14.6124      2.00000
      9     -14.5996      2.00000
     10     -14.5311      2.00000
     11     -14.4195      2.00000
     12     -14.3427      2.00000
     13     -14.2404      2.00000
     14     -14.2190      2.00000
     15     -14.0399      2.00000
     16     -13.5175      2.00000
     17     -13.4232      2.00000
     18     -13.3162      2.00000
     19     -11.5401      2.00000
     20     -11.2565      2.00000
     21     -11.0038      2.00000
     22     -10.7018      2.00000
     23     -10.4833      2.00000
     24     -10.2843      2.00000
     25     -10.0642      2.00000
     26      -9.8450      2.00000
     27      -9.6865      2.00000
     28      -9.4895      2.00000
     29      -9.2211      2.00000
     30      -8.6608      2.00000
     31      -7.0995      2.00000
     32      -6.9190      2.00000
     33      -6.8515      2.00000
     34      -6.6678      2.00000
     35      -6.5836      2.00000
     36      -6.4529      2.00000
     37      -6.2504      2.00000
     38      -6.1798      2.00000
     39      -6.0733      2.00000
     40      -5.9616      2.00000
     41      -5.9082      2.00000
     42      -5.7881      2.00000
     43      -5.7633      2.00000
     44      -5.7262      2.00000
     45      -5.6369      2.00000
     46      -5.5059      2.00000
     47      -5.3684      2.00000
     48      -5.3079      2.00000
     49      -5.2694      2.00000
     50      -5.1144      2.00000
     51      -5.0787      2.00000
     52      -4.9817      2.00000
     53      -4.7908      2.00000
     54      -4.7312      2.00000
     55      -4.6710      2.00000
     56      -4.5743      2.00000
     57      -4.4902      2.00000
     58      -4.4063      2.00000
     59      -4.2914      2.00000
     60      -4.2377      2.00000
     61      -4.1232      2.00000
     62      -4.0615      2.00000
     63      -4.0120      2.00000
     64      -3.8247      2.00000
     65      -3.6370      2.00000
     66      -3.5799      2.00000
     67      -3.4349      2.00000
     68      -3.4092      2.00000
     69      -3.4055      2.00000
     70      -3.3594      2.00000
     71      -3.1883      2.00000
     72      -3.1272      2.00000
     73      -3.0768      2.00000
     74      -3.0032      2.00000
     75      -2.9801      2.00000
     76      -2.9092      2.00000
     77      -2.8863      2.00000
     78      -2.8169      2.00000
     79      -2.7360      2.00000
     80      -2.4217      2.00000
     81      -2.2414      2.00003
     82      -2.1547      2.00041
     83      -1.9598      2.02301
     84      -1.9241      2.03683
     85      -0.8622     -0.00000
     86      -0.4806     -0.00000
     87      -0.3947     -0.00000
     88      -0.2902     -0.00000
     89      -0.1172     -0.00000
     90      -0.0310     -0.00000
     91       0.0758     -0.00000
     92       0.1896     -0.00000
     93       0.3910     -0.00000
     94       0.4387     -0.00000
     95       0.5534     -0.00000
     96       0.5921     -0.00000
     97       0.6479     -0.00000
     98       0.7371     -0.00000
     99       0.8361     -0.00000
    100       0.8795     -0.00000
    101       0.9266     -0.00000
    102       0.9842     -0.00000
    103       1.0296     -0.00000
    104       1.1728     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8395      2.00000
      2     -15.5735      2.00000
      3     -15.2952      2.00000
      4     -15.1123      2.00000
      5     -14.8638      2.00000
      6     -14.7505      2.00000
      7     -14.6983      2.00000
      8     -14.6283      2.00000
      9     -14.4240      2.00000
     10     -14.3463      2.00000
     11     -14.2939      2.00000
     12     -14.2032      2.00000
     13     -14.1669      2.00000
     14     -14.1396      2.00000
     15     -13.8133      2.00000
     16     -13.5428      2.00000
     17     -13.2935      2.00000
     18     -13.1360      2.00000
     19     -11.6462      2.00000
     20     -11.3564      2.00000
     21     -11.1264      2.00000
     22     -10.9088      2.00000
     23     -10.6271      2.00000
     24     -10.5450      2.00000
     25     -10.4607      2.00000
     26     -10.3248      2.00000
     27     -10.1036      2.00000
     28     -10.0318      2.00000
     29      -9.5949      2.00000
     30      -9.2858      2.00000
     31      -7.4899      2.00000
     32      -7.3954      2.00000
     33      -7.2185      2.00000
     34      -7.0693      2.00000
     35      -6.4961      2.00000
     36      -6.4226      2.00000
     37      -6.3862      2.00000
     38      -6.3478      2.00000
     39      -6.2983      2.00000
     40      -6.2342      2.00000
     41      -6.2014      2.00000
     42      -6.0836      2.00000
     43      -5.9436      2.00000
     44      -5.8144      2.00000
     45      -5.7668      2.00000
     46      -5.6270      2.00000
     47      -5.5939      2.00000
     48      -5.4121      2.00000
     49      -5.3222      2.00000
     50      -5.3007      2.00000
     51      -5.1867      2.00000
     52      -5.0655      2.00000
     53      -4.9812      2.00000
     54      -4.9204      2.00000
     55      -4.8189      2.00000
     56      -4.8099      2.00000
     57      -4.6375      2.00000
     58      -4.6159      2.00000
     59      -4.5529      2.00000
     60      -4.4847      2.00000
     61      -4.3683      2.00000
     62      -4.2413      2.00000
     63      -4.0085      2.00000
     64      -3.9435      2.00000
     65      -3.8966      2.00000
     66      -3.8409      2.00000
     67      -3.7843      2.00000
     68      -3.6564      2.00000
     69      -3.5829      2.00000
     70      -3.5274      2.00000
     71      -3.4630      2.00000
     72      -3.3418      2.00000
     73      -3.2897      2.00000
     74      -3.2331      2.00000
     75      -3.1162      2.00000
     76      -3.0521      2.00000
     77      -2.9846      2.00000
     78      -2.9072      2.00000
     79      -2.8518      2.00000
     80      -2.6682      2.00000
     81      -2.5680      2.00000
     82      -2.2822      2.00001
     83      -2.1775      2.00022
     84      -2.0198      2.00853
     85      -0.5792     -0.00000
     86      -0.3965     -0.00000
     87      -0.3095     -0.00000
     88      -0.2422     -0.00000
     89      -0.0430     -0.00000
     90      -0.0092     -0.00000
     91       0.1201     -0.00000
     92       0.2343     -0.00000
     93       0.5154     -0.00000
     94       0.5856     -0.00000
     95       0.6702     -0.00000
     96       0.7632     -0.00000
     97       0.8368     -0.00000
     98       0.8568     -0.00000
     99       0.8992     -0.00000
    100       0.9428     -0.00000
    101       1.0371     -0.00000
    102       1.1318     -0.00000
    103       1.2110     -0.00000
    104       1.3332     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3672      2.00000
      2     -15.1060      2.00000
      3     -14.9478      2.00000
      4     -14.9170      2.00000
      5     -14.7608      2.00000
      6     -14.7334      2.00000
      7     -14.6579      2.00000
      8     -14.5325      2.00000
      9     -14.3196      2.00000
     10     -14.3016      2.00000
     11     -14.2162      2.00000
     12     -14.0744      2.00000
     13     -14.0217      2.00000
     14     -13.9045      2.00000
     15     -13.8166      2.00000
     16     -13.7336      2.00000
     17     -13.1576      2.00000
     18     -12.9779      2.00000
     19     -11.4932      2.00000
     20     -11.2738      2.00000
     21     -11.1783      2.00000
     22     -11.0977      2.00000
     23     -11.0018      2.00000
     24     -10.9761      2.00000
     25     -10.8387      2.00000
     26     -10.6968      2.00000
     27     -10.4171      2.00000
     28     -10.1898      2.00000
     29      -9.9711      2.00000
     30      -9.9051      2.00000
     31      -7.6628      2.00000
     32      -7.6404      2.00000
     33      -7.3445      2.00000
     34      -7.3075      2.00000
     35      -6.5589      2.00000
     36      -6.5348      2.00000
     37      -6.4936      2.00000
     38      -6.3565      2.00000
     39      -6.2835      2.00000
     40      -6.2195      2.00000
     41      -6.1695      2.00000
     42      -6.0567      2.00000
     43      -6.0021      2.00000
     44      -5.8395      2.00000
     45      -5.8316      2.00000
     46      -5.7078      2.00000
     47      -5.5458      2.00000
     48      -5.4689      2.00000
     49      -5.3699      2.00000
     50      -5.2567      2.00000
     51      -5.2032      2.00000
     52      -5.1674      2.00000
     53      -5.0979      2.00000
     54      -5.0349      2.00000
     55      -4.9734      2.00000
     56      -4.9183      2.00000
     57      -4.8419      2.00000
     58      -4.7851      2.00000
     59      -4.7032      2.00000
     60      -4.5702      2.00000
     61      -4.5334      2.00000
     62      -4.3857      2.00000
     63      -4.2440      2.00000
     64      -4.1633      2.00000
     65      -3.9867      2.00000
     66      -3.9488      2.00000
     67      -3.8533      2.00000
     68      -3.7864      2.00000
     69      -3.7353      2.00000
     70      -3.6389      2.00000
     71      -3.6296      2.00000
     72      -3.5977      2.00000
     73      -3.5467      2.00000
     74      -3.4763      2.00000
     75      -3.1553      2.00000
     76      -3.0681      2.00000
     77      -2.9681      2.00000
     78      -2.9338      2.00000
     79      -2.8945      2.00000
     80      -2.8683      2.00000
     81      -2.7346      2.00000
     82      -2.5829      2.00000
     83      -2.1548      2.00041
     84      -2.0249      2.00776
     85      -0.4390     -0.00000
     86      -0.2937     -0.00000
     87      -0.2100     -0.00000
     88      -0.0692     -0.00000
     89       0.0078     -0.00000
     90       0.1828     -0.00000
     91       0.2299     -0.00000
     92       0.2866     -0.00000
     93       0.4804     -0.00000
     94       0.5632     -0.00000
     95       0.6573     -0.00000
     96       0.6979     -0.00000
     97       0.7429     -0.00000
     98       0.8112     -0.00000
     99       0.8717     -0.00000
    100       0.8760     -0.00000
    101       1.0007     -0.00000
    102       1.0735     -0.00000
    103       1.1639     -0.00000
    104       1.2035     -0.00000


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


 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
 42.404 -71.814   0.000  -0.024  -0.056   0.000  -0.039  -0.090
-71.814 124.117  -0.000   0.040   0.093  -0.000   0.065   0.150
  0.000  -0.000   9.656   0.000   0.000  15.387   0.000   0.000
 -0.024   0.040   0.000   9.654  -0.002   0.000  15.385  -0.003
 -0.056   0.093   0.000  -0.002   9.651   0.000  -0.003  15.380
  0.000  -0.000  15.387   0.000   0.000  24.530   0.000   0.000
 -0.039   0.065   0.000  15.385  -0.003   0.000  24.526  -0.004
 -0.090   0.150   0.000  -0.003  15.380   0.000  -0.004  24.518
  0.000  -0.000  -0.004  -0.000   0.000  -0.007  -0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000  -0.004   0.000  -0.000
  0.001  -0.001  -0.000  -0.002   0.003  -0.000  -0.003   0.005
 -0.002   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.003
 -0.004   0.007  -0.000   0.000  -0.005  -0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.112   0.253   0.000  -0.026  -0.063   0.000   0.000  -0.000   0.025   0.011
 -0.023   0.013   0.000  -0.045  -0.097   0.000   0.013   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.438   0.000   0.000  -0.718   0.000   0.000  -0.069   0.014   0.000   0.000   0.000
  0.112  -0.045   0.000   2.668   0.338   0.000  -0.808  -0.113   0.000   0.000  -0.039  -0.134  -0.067
  0.253  -0.097   0.000   0.338   2.839   0.000  -0.112  -0.823   0.000   0.000   0.015  -0.108  -0.093
  0.000   0.000  -0.718   0.000   0.000   0.233   0.000   0.000   0.020  -0.004   0.000   0.000   0.000
 -0.026   0.013   0.000  -0.808  -0.112   0.000   0.268   0.043   0.000   0.000   0.012   0.042   0.021
 -0.063   0.026   0.000  -0.113  -0.823   0.000   0.043   0.268   0.000   0.000  -0.005   0.036   0.030
  0.000   0.000  -0.069   0.000   0.000   0.020   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.014   0.000   0.000  -0.004   0.000   0.000  -0.016   0.034   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.039   0.015   0.000   0.012  -0.005   0.000   0.000   0.011   0.001   0.000
  0.025  -0.005   0.000  -0.134  -0.108   0.000   0.042   0.036   0.000   0.000   0.001   0.033   0.015
  0.011  -0.003   0.000  -0.067  -0.093   0.000   0.021   0.030   0.000   0.000   0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0986: real time      0.1009
    FORLOC:  cpu time      0.0036: real time      0.0036
    FORNL :  cpu time      0.4772: real time      0.4773
    STRESS:  cpu time      0.9152: real time      0.9159
    FORCOR:  cpu time      0.0346: real time      0.0346
    FORHAR:  cpu time      0.0112: real time      0.0112
    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    22.18944    22.18944    22.18944
  Ewald   15277.71447 19453.51996-19692.29846     0.00000    -0.00000   165.00255
  Hartree 16919.70676 20575.90759-16406.73505     0.00000    -0.00000   299.29350
  E(xc)    -614.26433  -613.29470  -618.45291    -0.00000     0.00000    -1.70936
  Local  -35215.85383-43028.58809 33060.95061     0.00000    -0.00000  -473.17446
  n-local  2286.85894  2289.15997  2310.44591    -0.00000    -0.00000     9.03015
  augment  -522.29250  -519.68262  -527.74941     0.00000     0.00000    -2.64566
  Kinetic  1845.10531  1816.59264  1849.08872     0.00000    -0.00000     3.99568
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.83575    -4.19581    -2.56114     0.00000     0.00000    -0.20760
  in kB      -0.57088    -2.86606    -1.74946     0.00000     0.00000    -0.14181
  external pressure =       -1.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.332E+02 0.173E-12 -.191E+03   0.423E+02 0.942E-15 0.196E+03   -.911E+01 -.698E-24 -.397E+01   -.115E-01 0.147E-13 -.704E-02
   -.550E+02 0.362E-12 0.900E+02   0.570E+02 0.108E-14 -.100E+03   -.194E+01 0.137E-26 0.102E+02   0.295E-02 0.133E-14 -.320E-02
   0.821E+02 0.280E-12 0.345E+03   -.801E+02 -.648E-14 -.355E+03   -.225E+01 0.902E-27 0.108E+02   -.683E-04 -.191E-14 0.143E-02
   0.185E+02 0.104E-11 0.181E+03   -.277E+02 -.126E-14 -.185E+03   0.922E+01 -.205E-24 0.383E+01   -.709E-02 -.101E-14 -.287E-02
   -.761E+02 -.292E-12 -.331E+03   0.734E+02 -.589E-15 0.341E+03   0.267E+01 0.195E-24 -.104E+02   0.117E-02 -.129E-14 -.163E-02
   0.605E+02 -.672E-13 -.930E+02   -.625E+02 -.847E-14 0.104E+03   0.218E+01 0.291E-26 -.108E+02   0.210E-02 -.617E-15 0.121E-03
   0.173E+03 -.109E-12 -.213E+03   -.176E+03 0.309E-14 0.201E+03   0.351E+01 -.450E-24 0.117E+02   -.669E-02 -.394E-14 -.257E-02
   -.165E+02 0.208E-12 -.352E+03   0.242E+02 -.585E-14 0.361E+03   -.775E+01 -.652E-24 -.941E+01   0.769E-02 -.408E-14 0.195E-02
   0.481E+02 0.898E-14 0.171E+02   -.400E+02 -.209E-14 -.924E+01   -.845E+01 0.355E-24 -.759E+01   -.213E-02 -.349E-14 -.290E-02
   -.186E+03 -.953E-13 0.200E+03   0.190E+03 -.476E-14 -.190E+03   -.403E+01 0.231E-24 -.114E+02   0.132E-02 0.461E-14 -.708E-02
   -.285E+02 -.683E-12 -.162E+02   0.197E+02 -.323E-14 0.895E+01   0.877E+01 -.178E-25 0.735E+01   0.150E-02 0.265E-13 -.642E-02
   0.877E+01 -.610E-12 0.363E+03   -.151E+02 -.707E-14 -.372E+03   0.700E+01 0.105E-24 0.968E+01   0.361E-03 -.165E-14 0.206E-02
   0.217E+03 0.185E-13 -.433E+03   -.219E+03 -.633E-14 0.438E+03   0.210E+01 0.329E-24 -.489E+01   -.490E-02 0.502E-14 -.359E-02
   0.131E+03 0.173E-12 -.311E+02   -.135E+03 0.383E-14 0.298E+02   0.389E+01 -.219E-25 0.126E+01   -.182E-01 -.155E-14 -.771E-02
   0.530E+02 -.727E-12 -.391E+03   -.581E+02 0.338E-14 0.391E+03   0.510E+01 0.823E-24 0.248E+00   0.126E-01 0.246E-13 0.659E-05
   0.177E+03 -.651E-12 0.218E+03   -.182E+03 0.508E-14 -.220E+03   0.481E+01 0.498E-24 0.234E+01   -.326E-02 0.829E-14 -.312E-02
   -.407E+02 0.401E-12 -.393E+03   0.398E+02 0.395E-14 0.397E+03   0.849E+00 -.912E-25 -.396E+01   0.879E-02 -.182E-13 -.366E-02
   0.753E+02 -.117E-11 -.834E+02   -.762E+02 0.143E-14 0.871E+02   0.977E+00 -.116E-24 -.395E+01   0.523E-03 0.875E-15 -.129E-02
   -.221E+03 -.505E-12 0.434E+03   0.223E+03 0.132E-13 -.439E+03   -.148E+01 0.181E-25 0.559E+01   0.885E-03 0.216E-14 -.231E-02
   -.145E+03 -.122E-12 0.146E+02   0.148E+03 -.296E-14 -.135E+02   -.380E+01 0.309E-24 -.121E+01   -.318E-02 -.282E-13 -.111E-01
   -.161E+03 0.451E-13 -.221E+03   0.165E+03 -.723E-15 0.223E+03   -.467E+01 0.642E-26 -.265E+01   0.151E-02 -.282E-13 -.627E-02
   -.540E+02 -.207E-13 0.390E+03   0.588E+02 0.114E-13 -.389E+03   -.530E+01 -.264E-26 -.957E+00   -.116E-02 -.683E-14 0.210E-02
   -.648E+02 -.378E-13 0.976E+02   0.656E+02 0.567E-14 -.102E+03   -.805E+00 -.102E-24 0.401E+01   0.795E-02 -.215E-13 -.760E-02
   0.407E+02 0.616E-13 0.396E+03   -.396E+02 0.497E-14 -.400E+03   -.110E+01 0.149E-24 0.388E+01   0.371E-03 0.392E-14 0.124E-02
   -.176E+03 0.362E-12 -.394E+03   0.180E+03 -.331E-14 0.397E+03   -.342E+01 0.105E-24 -.326E+01   0.727E-02 0.170E-13 -.690E-02
   0.369E+02 0.803E-13 -.252E+02   -.333E+02 0.290E-15 0.284E+02   -.369E+01 0.157E-25 -.328E+01   0.222E-02 0.307E-15 0.318E-02
   -.638E+02 0.548E-13 0.434E+03   0.631E+02 -.681E-14 -.439E+03   0.863E+00 -.343E-24 0.489E+01   0.115E-02 0.216E-13 -.276E-02
   -.358E+02 0.544E-13 0.272E+02   0.325E+02 -.933E-14 -.306E+02   0.334E+01 -.224E-24 0.345E+01   0.944E-02 0.483E-14 -.619E-02
   0.190E+03 -.647E-13 0.401E+03   -.193E+03 0.321E-14 -.405E+03   0.364E+01 -.119E-25 0.302E+01   -.162E-02 -.361E-14 0.147E-02
   0.460E+02 0.782E-12 -.441E+03   -.449E+02 0.196E-14 0.446E+03   -.114E+01 -.204E-24 -.478E+01   -.261E-01 -.320E-13 -.154E-02
 -----------------------------------------------------------------------------------------------
   0.174E-01 -.105E-11 0.295E+00   0.568E-13 -.586E-14 0.114E-12   -.641E-03 0.232E-26 -.211E+00   -.161E-01 -.222E-13 -.842E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.57716      0.00000      6.00191        -0.018426      0.000000      0.026211
     14.02830      1.92970      5.72370         0.040336      0.000000     -0.036709
     23.95766      1.92970      0.31466        -0.307087      0.000000      0.319076
      6.74924      1.92970      2.66556         0.028921      0.000000      0.072071
     16.42420     -0.00000      8.20891         0.020125     -0.000000      0.017045
      0.46960      0.00000      2.95473         0.144604     -0.000000     -0.255296
      4.05723      1.92970      6.60310         0.015568      0.000000      0.051817
     11.62791     -0.00000      8.36000         0.007846     -0.000000     -0.041410
     21.58880      0.00000      2.99462        -0.295237     -0.000000      0.280369
     10.28747      0.00000      2.14245        -0.047425     -0.000000     -0.754090
     18.82861      1.92970      5.55159        -0.015157     -0.000000      0.057575
      2.83872      1.92970      0.27477         0.622313     -0.000000      0.324296
      3.32250     -0.00000      8.06240        -0.022833     -0.000000     -0.056042
      5.65398      0.00000      4.46919         0.030683     -0.000000      0.018008
     10.00590      1.92970      8.16254         0.019973      0.000000      0.010188
     19.93103      1.92970      2.66013         0.181103      0.000000     -0.034838
     14.27082      1.92970      8.14308        -0.020398      0.000000      0.047569
     24.11857      1.92970      2.79232         0.067310      0.000000     -0.227094
     10.91180      1.92970      0.57055        -0.025180     -0.000000      0.610192
      8.67858      1.92970      4.21536        -0.065348     -0.000000     -0.059645
     20.44666      0.00000      5.95220        -0.023040     -0.000000     -0.030812
      4.49623      0.00000      0.60926        -0.508043     -0.000000     -0.255410
     16.16684      0.00000      5.77025         0.007091     -0.000000     -0.010538
      0.30895      0.00000      0.47684        -0.048190     -0.000000      0.264839
     18.26423      1.92970      8.07537         0.008768      0.000000     -0.026134
      2.34131      1.92970      2.75597        -0.099512     -0.000000     -0.045524
      7.93714      0.00000      1.20531         0.169021     -0.000000      0.176969
     12.14808      0.00000      5.89197        -0.001778     -0.000000     -0.000369
     22.08595      0.00000      0.51342         0.154600      0.000000     -0.378814
      6.40018      1.92970      7.50061        -0.020608     -0.000000     -0.063501
 -----------------------------------------------------------------------------------
    total drift:                                0.000585     -0.000000     -0.000306


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.24654445 eV

  energy  without entropy=     -130.26539751  energy(sigma->0) =     -130.25282880
 
 d Force = 0.1137179E-02[-0.242E-03, 0.252E-02]  d Energy = 0.9664504E-03 0.171E-03
 d Force =-0.8165695E+00[-0.918E+00,-0.715E+00]  d Ewald  =-0.8165971E+00 0.276E-04


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


    POTLOK:  cpu time      0.0363: real time      0.0363


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


 stress matrix after NEB project (eV)
     -0.83575      0.00000     -0.20760
      0.00000     -4.19581      0.00000
     -0.20760      0.00000     -2.56114
  FORCES: max atom, RMS     0.088475    0.034518
  FORCE total and by dimension    0.189061    0.065348
  Stress total and by dimension    4.994895    4.195814


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


    WAVPRE:  cpu time      0.0171: real time      0.0184
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1436: real time      0.1436
     LOOP+:  cpu time     16.0019: real time     16.0970


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


    POTLOK:  cpu time      0.0337: real time      0.0340
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6545: real time      1.6559
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0948: real time      0.0969
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7864: real time      1.7901

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.2312942E-02  (-0.6135732E-01)
 number of electron     167.9999915 magnetization 
 augmentation part      -24.6674809 magnetization 

 Broyden mixing:
  rms(total) = 0.48042E-01    rms(broyden)= 0.48040E-01
  rms(prec ) = 0.48372E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15042.27597845
  -Hartree energ DENC   =    -21091.97506944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53677538
  PAW double counting   =     12687.39198609   -11984.95115554
  entropy T*S    EENTRO =         0.01867285
  eigenvalues    EBANDS =     -1257.82255332
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24422396 eV

  energy without entropy =     -130.26289681  energy(sigma->0) =     -130.25044824


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




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


    POTLOK:  cpu time      0.0375: real time      0.0460
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9944: real time      1.9952
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0974: real time      0.0975
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1326: real time      2.1420

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.4116677E-02  (-0.4783688E-02)
 number of electron     167.9999914 magnetization 
 augmentation part      -24.6670656 magnetization 

 Broyden mixing:
  rms(total) = 0.20190E-01    rms(broyden)= 0.20188E-01
  rms(prec ) = 0.20687E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7283
  0.7283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15042.27597845
  -Hartree energ DENC   =    -21092.04667608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53513710
  PAW double counting   =     12694.55365801   -11992.11462277
  entropy T*S    EENTRO =         0.01878952
  eigenvalues    EBANDS =     -1257.75502300
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24834063 eV

  energy without entropy =     -130.26713016  energy(sigma->0) =     -130.25460381


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0355: real time      0.0447
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9468: real time      1.9479
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1144: real time      0.1144
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.1003: real time      2.1105

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.2058250E-03  (-0.1235305E-03)
 number of electron     167.9999914 magnetization 
 augmentation part      -24.6669376 magnetization 

 Broyden mixing:
  rms(total) = 0.13299E-01    rms(broyden)= 0.13299E-01
  rms(prec ) = 0.13557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  0.7679  0.7679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15042.27597845
  -Hartree energ DENC   =    -21092.07671516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53606335
  PAW double counting   =     12694.16974109   -11991.73146714
  entropy T*S    EENTRO =         0.01866936
  eigenvalues    EBANDS =     -1257.72297040
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24813481 eV

  energy without entropy =     -130.26680417  energy(sigma->0) =     -130.25435793


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0364: real time      0.0455
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0050: real time      2.0120
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0973: real time      0.0973
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1419: real time      2.1582

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.5777902E-04  (-0.3527621E-04)
 number of electron     167.9999914 magnetization 
 augmentation part      -24.6669351 magnetization 

 Broyden mixing:
  rms(total) = 0.89064E-02    rms(broyden)= 0.89064E-02
  rms(prec ) = 0.90125E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9243
  0.7389  1.0171  1.0171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15042.27597845
  -Hartree energ DENC   =    -21092.09150789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53599355
  PAW double counting   =     12694.52734174   -11992.08969789
  entropy T*S    EENTRO =         0.01861068
  eigenvalues    EBANDS =     -1257.70750090
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24807703 eV

  energy without entropy =     -130.26668771  energy(sigma->0) =     -130.25428059


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0362: real time      0.0451
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.6763: real time      1.6772
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.7152: real time      1.7250

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.9584188E-05  (-0.3678057E-05)
 number of electron     167.9999914 magnetization 
 augmentation part      -24.6669351 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15042.27597845
  -Hartree energ DENC   =    -21092.10757569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.53533573
  PAW double counting   =     12694.75445048   -11992.31749467
  entropy T*S    EENTRO =         0.01858748
  eigenvalues    EBANDS =     -1257.69137011
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24806745 eV

  energy without entropy =     -130.26665493  energy(sigma->0) =     -130.25426327


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5938       2 -95.4140       3 -95.6674       4 -94.5783       5 -95.3701
       6 -95.6695       7 -94.4436       8 -95.2827       9 -95.4372      10 -94.4698
      11 -95.3801      12 -95.4552      13 -92.2344      14 -92.5396      15 -93.0887
      16 -93.3574      17 -93.3250      18 -93.6687      19 -92.1422      20 -92.5815
      21 -93.3130      22 -93.1736      23 -93.3791      24 -93.6902      25 -93.4081
      26 -93.6990      27 -92.6816      28 -93.5203      29 -93.5744      30 -92.6800
 
 
 
 E-fermi :  -1.5851     XC(G=0):  -3.5760     alpha+bet : -3.4022

 Fermi energy:        -1.5851080041

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5665      2.00000
      2     -16.2993      2.00000
      3     -15.9533      2.00000
      4     -15.7752      2.00000
      5     -15.5036      2.00000
      6     -15.3878      2.00000
      7     -15.1924      2.00000
      8     -14.9104      2.00000
      9     -14.8362      2.00000
     10     -14.6691      2.00000
     11     -14.5683      2.00000
     12     -14.4890      2.00000
     13     -14.3586      2.00000
     14     -14.3108      2.00000
     15     -14.2367      2.00000
     16     -13.7625      2.00000
     17     -13.4838      2.00000
     18     -13.4530      2.00000
     19     -11.3394      2.00000
     20     -11.0977      2.00000
     21     -10.9433      2.00000
     22     -10.5935      2.00000
     23     -10.3448      2.00000
     24     -10.0685      2.00000
     25      -9.8320      2.00000
     26      -9.7097      2.00000
     27      -9.1290      2.00000
     28      -8.9748      2.00000
     29      -8.9403      2.00000
     30      -8.1034      2.00000
     31      -6.9759      2.00000
     32      -6.7277      2.00000
     33      -6.4930      2.00000
     34      -6.2601      2.00000
     35      -6.1348      2.00000
     36      -6.0269      2.00000
     37      -5.9221      2.00000
     38      -5.7438      2.00000
     39      -5.5078      2.00000
     40      -5.4720      2.00000
     41      -5.4209      2.00000
     42      -5.3056      2.00000
     43      -5.2027      2.00000
     44      -5.1327      2.00000
     45      -5.0548      2.00000
     46      -4.9064      2.00000
     47      -4.8499      2.00000
     48      -4.7011      2.00000
     49      -4.6826      2.00000
     50      -4.6327      2.00000
     51      -4.5494      2.00000
     52      -4.4320      2.00000
     53      -4.4092      2.00000
     54      -4.3224      2.00000
     55      -4.3172      2.00000
     56      -4.2316      2.00000
     57      -4.2154      2.00000
     58      -3.9871      2.00000
     59      -3.8989      2.00000
     60      -3.8794      2.00000
     61      -3.7751      2.00000
     62      -3.7243      2.00000
     63      -3.6896      2.00000
     64      -3.6348      2.00000
     65      -3.5813      2.00000
     66      -3.5060      2.00000
     67      -3.4046      2.00000
     68      -3.3771      2.00000
     69      -3.2849      2.00000
     70      -3.2579      2.00000
     71      -3.1880      2.00000
     72      -3.0901      2.00000
     73      -2.9967      2.00000
     74      -2.8896      2.00000
     75      -2.8405      2.00000
     76      -2.6962      2.00000
     77      -2.6884      2.00000
     78      -2.6336      2.00000
     79      -2.5363      2.00000
     80      -2.5339      2.00000
     81      -2.3340      2.00000
     82      -2.0749      2.00290
     83      -1.8008      2.06292
     84      -1.6773      1.69602
     85      -1.2080     -0.02273
     86      -1.1700     -0.01243
     87      -0.8895     -0.00001
     88      -0.7898     -0.00000
     89      -0.5957     -0.00000
     90      -0.5172     -0.00000
     91      -0.4276     -0.00000
     92      -0.2052     -0.00000
     93      -0.1010     -0.00000
     94      -0.0423     -0.00000
     95       0.1861     -0.00000
     96       0.2012     -0.00000
     97       0.2067     -0.00000
     98       0.3820     -0.00000
     99       0.4010     -0.00000
    100       0.5018     -0.00000
    101       0.5708     -0.00000
    102       0.6735     -0.00000
    103       0.8180     -0.00000
    104       0.9165     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4797      2.00000
      2     -16.2129      2.00000
      3     -15.8708      2.00000
      4     -15.6937      2.00000
      5     -15.4187      2.00000
      6     -15.3111      2.00000
      7     -15.1217      2.00000
      8     -14.8322      2.00000
      9     -14.7711      2.00000
     10     -14.6047      2.00000
     11     -14.5465      2.00000
     12     -14.4489      2.00000
     13     -14.3225      2.00000
     14     -14.2391      2.00000
     15     -14.2261      2.00000
     16     -13.6962      2.00000
     17     -13.4406      2.00000
     18     -13.4386      2.00000
     19     -11.3934      2.00000
     20     -11.1410      2.00000
     21     -10.9495      2.00000
     22     -10.6112      2.00000
     23     -10.3814      2.00000
     24     -10.1135      2.00000
     25      -9.8706      2.00000
     26      -9.7437      2.00000
     27      -9.2635      2.00000
     28      -9.0823      2.00000
     29      -9.0184      2.00000
     30      -8.2400      2.00000
     31      -6.9137      2.00000
     32      -6.6744      2.00000
     33      -6.4863      2.00000
     34      -6.4497      2.00000
     35      -6.2865      2.00000
     36      -6.1404      2.00000
     37      -6.0798      2.00000
     38      -5.9199      2.00000
     39      -5.8214      2.00000
     40      -5.6705      2.00000
     41      -5.6071      2.00000
     42      -5.4601      2.00000
     43      -5.4519      2.00000
     44      -5.4093      2.00000
     45      -5.2876      2.00000
     46      -5.1145      2.00000
     47      -5.0772      2.00000
     48      -4.9276      2.00000
     49      -4.9182      2.00000
     50      -4.8265      2.00000
     51      -4.6250      2.00000
     52      -4.5959      2.00000
     53      -4.5301      2.00000
     54      -4.4990      2.00000
     55      -4.4505      2.00000
     56      -4.4248      2.00000
     57      -4.2708      2.00000
     58      -4.1836      2.00000
     59      -4.1299      2.00000
     60      -3.9819      2.00000
     61      -3.9407      2.00000
     62      -3.9033      2.00000
     63      -3.7434      2.00000
     64      -3.7070      2.00000
     65      -3.5890      2.00000
     66      -3.5500      2.00000
     67      -3.4462      2.00000
     68      -3.3907      2.00000
     69      -3.2237      2.00000
     70      -3.1420      2.00000
     71      -3.0961      2.00000
     72      -3.0834      2.00000
     73      -2.9668      2.00000
     74      -2.9068      2.00000
     75      -2.8492      2.00000
     76      -2.7733      2.00000
     77      -2.7605      2.00000
     78      -2.6656      2.00000
     79      -2.5802      2.00000
     80      -2.5389      2.00000
     81      -2.0674      2.00341
     82      -1.9764      2.01834
     83      -1.8111      2.06776
     84      -1.7424      1.97291
     85      -1.0942     -0.00283
     86      -0.6982     -0.00000
     87      -0.6074     -0.00000
     88      -0.4520     -0.00000
     89      -0.3243     -0.00000
     90      -0.2815     -0.00000
     91      -0.1883     -0.00000
     92      -0.1065     -0.00000
     93       0.0424     -0.00000
     94       0.1242     -0.00000
     95       0.1761     -0.00000
     96       0.3070     -0.00000
     97       0.3236     -0.00000
     98       0.4100     -0.00000
     99       0.5655     -0.00000
    100       0.6161     -0.00000
    101       0.6921     -0.00000
    102       0.7920     -0.00000
    103       0.8384     -0.00000
    104       0.9133     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2272      2.00000
      2     -15.9619      2.00000
      3     -15.6356      2.00000
      4     -15.4609      2.00000
      5     -15.1762      2.00000
      6     -15.0951      2.00000
      7     -14.9311      2.00000
      8     -14.6145      2.00000
      9     -14.6065      2.00000
     10     -14.5279      2.00000
     11     -14.4168      2.00000
     12     -14.3394      2.00000
     13     -14.2392      2.00000
     14     -14.2209      2.00000
     15     -14.0458      2.00000
     16     -13.5291      2.00000
     17     -13.4268      2.00000
     18     -13.3164      2.00000
     19     -11.5367      2.00000
     20     -11.2598      2.00000
     21     -11.0013      2.00000
     22     -10.7038      2.00000
     23     -10.4843      2.00000
     24     -10.2824      2.00000
     25     -10.0609      2.00000
     26      -9.8478      2.00000
     27      -9.6833      2.00000
     28      -9.4901      2.00000
     29      -9.2209      2.00000
     30      -8.6594      2.00000
     31      -7.0961      2.00000
     32      -6.9196      2.00000
     33      -6.8501      2.00000
     34      -6.6651      2.00000
     35      -6.5853      2.00000
     36      -6.4542      2.00000
     37      -6.2502      2.00000
     38      -6.1779      2.00000
     39      -6.0755      2.00000
     40      -5.9636      2.00000
     41      -5.9082      2.00000
     42      -5.7882      2.00000
     43      -5.7627      2.00000
     44      -5.7247      2.00000
     45      -5.6353      2.00000
     46      -5.5057      2.00000
     47      -5.3680      2.00000
     48      -5.3122      2.00000
     49      -5.2679      2.00000
     50      -5.1156      2.00000
     51      -5.0854      2.00000
     52      -4.9807      2.00000
     53      -4.7950      2.00000
     54      -4.7350      2.00000
     55      -4.6743      2.00000
     56      -4.5754      2.00000
     57      -4.4870      2.00000
     58      -4.4059      2.00000
     59      -4.2928      2.00000
     60      -4.2394      2.00000
     61      -4.1247      2.00000
     62      -4.0643      2.00000
     63      -4.0095      2.00000
     64      -3.8266      2.00000
     65      -3.6330      2.00000
     66      -3.5737      2.00000
     67      -3.4329      2.00000
     68      -3.4082      2.00000
     69      -3.4043      2.00000
     70      -3.3583      2.00000
     71      -3.1868      2.00000
     72      -3.1241      2.00000
     73      -3.0780      2.00000
     74      -3.0016      2.00000
     75      -2.9772      2.00000
     76      -2.9108      2.00000
     77      -2.8833      2.00000
     78      -2.8182      2.00000
     79      -2.7374      2.00000
     80      -2.4270      2.00000
     81      -2.2463      2.00003
     82      -2.1534      2.00044
     83      -1.9639      2.02219
     84      -1.9248      2.03722
     85      -0.8589     -0.00000
     86      -0.4840     -0.00000
     87      -0.3931     -0.00000
     88      -0.2883     -0.00000
     89      -0.1137     -0.00000
     90      -0.0290     -0.00000
     91       0.0774     -0.00000
     92       0.1889     -0.00000
     93       0.3955     -0.00000
     94       0.4422     -0.00000
     95       0.5567     -0.00000
     96       0.5974     -0.00000
     97       0.6502     -0.00000
     98       0.7389     -0.00000
     99       0.8384     -0.00000
    100       0.8778     -0.00000
    101       0.9299     -0.00000
    102       0.9865     -0.00000
    103       1.0302     -0.00000
    104       1.1743     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8359      2.00000
      2     -15.5733      2.00000
      3     -15.2921      2.00000
      4     -15.1175      2.00000
      5     -14.8618      2.00000
      6     -14.7567      2.00000
      7     -14.6976      2.00000
      8     -14.6250      2.00000
      9     -14.4223      2.00000
     10     -14.3466      2.00000
     11     -14.3018      2.00000
     12     -14.2024      2.00000
     13     -14.1646      2.00000
     14     -14.1394      2.00000
     15     -13.8193      2.00000
     16     -13.5466      2.00000
     17     -13.3086      2.00000
     18     -13.1351      2.00000
     19     -11.6427      2.00000
     20     -11.3603      2.00000
     21     -11.1240      2.00000
     22     -10.9089      2.00000
     23     -10.6251      2.00000
     24     -10.5446      2.00000
     25     -10.4580      2.00000
     26     -10.3214      2.00000
     27     -10.1064      2.00000
     28     -10.0359      2.00000
     29      -9.5964      2.00000
     30      -9.2839      2.00000
     31      -7.4864      2.00000
     32      -7.3919      2.00000
     33      -7.2209      2.00000
     34      -7.0713      2.00000
     35      -6.4949      2.00000
     36      -6.4228      2.00000
     37      -6.3880      2.00000
     38      -6.3470      2.00000
     39      -6.2984      2.00000
     40      -6.2347      2.00000
     41      -6.2014      2.00000
     42      -6.0831      2.00000
     43      -5.9407      2.00000
     44      -5.8148      2.00000
     45      -5.7650      2.00000
     46      -5.6271      2.00000
     47      -5.5914      2.00000
     48      -5.4174      2.00000
     49      -5.3218      2.00000
     50      -5.3061      2.00000
     51      -5.1920      2.00000
     52      -5.0672      2.00000
     53      -4.9824      2.00000
     54      -4.9179      2.00000
     55      -4.8204      2.00000
     56      -4.8070      2.00000
     57      -4.6362      2.00000
     58      -4.6188      2.00000
     59      -4.5540      2.00000
     60      -4.4856      2.00000
     61      -4.3696      2.00000
     62      -4.2404      2.00000
     63      -4.0108      2.00000
     64      -3.9427      2.00000
     65      -3.8952      2.00000
     66      -3.8392      2.00000
     67      -3.7836      2.00000
     68      -3.6542      2.00000
     69      -3.5846      2.00000
     70      -3.5270      2.00000
     71      -3.4611      2.00000
     72      -3.3416      2.00000
     73      -3.2882      2.00000
     74      -3.2303      2.00000
     75      -3.1140      2.00000
     76      -3.0487      2.00000
     77      -2.9810      2.00000
     78      -2.9074      2.00000
     79      -2.8526      2.00000
     80      -2.6679      2.00000
     81      -2.5751      2.00000
     82      -2.2868      2.00001
     83      -2.1813      2.00021
     84      -2.0216      2.00848
     85      -0.5757     -0.00000
     86      -0.3941     -0.00000
     87      -0.3060     -0.00000
     88      -0.2429     -0.00000
     89      -0.0409     -0.00000
     90      -0.0060     -0.00000
     91       0.1202     -0.00000
     92       0.2360     -0.00000
     93       0.5195     -0.00000
     94       0.5869     -0.00000
     95       0.6754     -0.00000
     96       0.7624     -0.00000
     97       0.8401     -0.00000
     98       0.8573     -0.00000
     99       0.9029     -0.00000
    100       0.9424     -0.00000
    101       1.0396     -0.00000
    102       1.1353     -0.00000
    103       1.2141     -0.00000
    104       1.3394     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3635      2.00000
      2     -15.1052      2.00000
      3     -14.9442      2.00000
      4     -14.9133      2.00000
      5     -14.7647      2.00000
      6     -14.7313      2.00000
      7     -14.6546      2.00000
      8     -14.5382      2.00000
      9     -14.3198      2.00000
     10     -14.3075      2.00000
     11     -14.2148      2.00000
     12     -14.0730      2.00000
     13     -14.0183      2.00000
     14     -13.9145      2.00000
     15     -13.8217      2.00000
     16     -13.7398      2.00000
     17     -13.1717      2.00000
     18     -12.9775      2.00000
     19     -11.4897      2.00000
     20     -11.2749      2.00000
     21     -11.1762      2.00000
     22     -11.0956      2.00000
     23     -10.9983      2.00000
     24     -10.9730      2.00000
     25     -10.8396      2.00000
     26     -10.7019      2.00000
     27     -10.4182      2.00000
     28     -10.1949      2.00000
     29      -9.9711      2.00000
     30      -9.9031      2.00000
     31      -7.6593      2.00000
     32      -7.6369      2.00000
     33      -7.3466      2.00000
     34      -7.3094      2.00000
     35      -6.5621      2.00000
     36      -6.5364      2.00000
     37      -6.4910      2.00000
     38      -6.3541      2.00000
     39      -6.2837      2.00000
     40      -6.2191      2.00000
     41      -6.1707      2.00000
     42      -6.0545      2.00000
     43      -6.0014      2.00000
     44      -5.8411      2.00000
     45      -5.8290      2.00000
     46      -5.7065      2.00000
     47      -5.5439      2.00000
     48      -5.4713      2.00000
     49      -5.3676      2.00000
     50      -5.2601      2.00000
     51      -5.2030      2.00000
     52      -5.1674      2.00000
     53      -5.0990      2.00000
     54      -5.0380      2.00000
     55      -4.9765      2.00000
     56      -4.9224      2.00000
     57      -4.8430      2.00000
     58      -4.7833      2.00000
     59      -4.7039      2.00000
     60      -4.5708      2.00000
     61      -4.5331      2.00000
     62      -4.3893      2.00000
     63      -4.2434      2.00000
     64      -4.1632      2.00000
     65      -3.9851      2.00000
     66      -3.9474      2.00000
     67      -3.8520      2.00000
     68      -3.7855      2.00000
     69      -3.7323      2.00000
     70      -3.6403      2.00000
     71      -3.6288      2.00000
     72      -3.5980      2.00000
     73      -3.5446      2.00000
     74      -3.4751      2.00000
     75      -3.1531      2.00000
     76      -3.0654      2.00000
     77      -2.9642      2.00000
     78      -2.9326      2.00000
     79      -2.8947      2.00000
     80      -2.8712      2.00000
     81      -2.7400      2.00000
     82      -2.5848      2.00000
     83      -2.1644      2.00033
     84      -2.0237      2.00816
     85      -0.4358     -0.00000
     86      -0.2902     -0.00000
     87      -0.2080     -0.00000
     88      -0.0652     -0.00000
     89       0.0079     -0.00000
     90       0.1869     -0.00000
     91       0.2335     -0.00000
     92       0.2906     -0.00000
     93       0.4819     -0.00000
     94       0.5671     -0.00000
     95       0.6516     -0.00000
     96       0.7020     -0.00000
     97       0.7383     -0.00000
     98       0.8171     -0.00000
     99       0.8744     -0.00000
    100       0.8780     -0.00000
    101       0.9994     -0.00000
    102       1.0720     -0.00000
    103       1.1660     -0.00000
    104       1.2078     -0.00000


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


 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
 42.406 -71.817   0.000  -0.024  -0.057   0.000  -0.038  -0.091
-71.817 124.123  -0.000   0.040   0.094  -0.000   0.064   0.151
  0.000  -0.000   9.656   0.000   0.000  15.388   0.000   0.000
 -0.024   0.040   0.000   9.655  -0.002   0.000  15.386  -0.003
 -0.057   0.094   0.000  -0.002   9.652   0.000  -0.003  15.381
  0.000  -0.000  15.388   0.000   0.000  24.531   0.000   0.000
 -0.038   0.064   0.000  15.386  -0.003   0.000  24.527  -0.004
 -0.091   0.151   0.000  -0.003  15.381   0.000  -0.004  24.519
  0.000  -0.000  -0.004  -0.000   0.000  -0.008  -0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000  -0.004   0.000  -0.000
  0.001  -0.001  -0.000  -0.002   0.003  -0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.004   0.007  -0.000   0.000  -0.005  -0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.111   0.253   0.000  -0.026  -0.063   0.000   0.000  -0.000   0.025   0.011
 -0.023   0.013   0.000  -0.045  -0.098   0.000   0.013   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.436   0.000   0.000  -0.718   0.000   0.000  -0.070   0.015   0.000   0.000   0.000
  0.111  -0.045   0.000   2.667   0.340   0.000  -0.807  -0.113   0.000   0.000  -0.039  -0.135  -0.068
  0.253  -0.098   0.000   0.340   2.840   0.000  -0.112  -0.823   0.000   0.000   0.015  -0.107  -0.093
  0.000   0.000  -0.718   0.000   0.000   0.232   0.000   0.000   0.020  -0.005   0.000   0.000   0.000
 -0.026   0.013   0.000  -0.807  -0.112   0.000   0.268   0.043   0.000   0.000   0.012   0.042   0.021
 -0.063   0.026   0.000  -0.113  -0.823   0.000   0.043   0.268   0.000   0.000  -0.005   0.036   0.030
  0.000   0.000  -0.070   0.000   0.000   0.020   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.015   0.000   0.000  -0.005   0.000   0.000  -0.016   0.034   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.039   0.015   0.000   0.012  -0.005   0.000   0.000   0.011   0.002   0.000
  0.025  -0.005   0.000  -0.135  -0.107   0.000   0.042   0.036   0.000   0.000   0.002   0.033   0.015
  0.011  -0.003   0.000  -0.068  -0.093   0.000   0.021   0.030   0.000   0.000   0.000   0.015   0.018


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0960: real time      0.0987
    FORLOC:  cpu time      0.0036: real time      0.0037
    FORNL :  cpu time      0.4728: real time      0.4946
    STRESS:  cpu time      0.9140: real time      0.9228
    FORCOR:  cpu time      0.0354: real time      0.0355
    FORHAR:  cpu time      0.0111: real time      0.0112
    MIXING:  cpu time      0.0007: real time      0.0007
    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    22.18944    22.18944    22.18944
  Ewald   15288.60852 19457.09122-19703.44091    -0.00000    -0.00000   157.74463
  Hartree 16930.59399 20579.39177-16417.72321     0.00000    -0.00000   293.02030
  E(xc)    -614.30525  -613.32326  -618.48585     0.00000     0.00000    -1.72255
  Local  -35237.67266-43035.69649 33082.92871     0.00000    -0.00000  -459.71342
  n-local  2287.03581  2289.22347  2310.53241     0.00000    -0.00000     9.12018
  augment  -522.28379  -519.66364  -527.74719    -0.00000    -0.00000    -2.66294
  Kinetic  1845.14206  1816.66258  1849.33689     0.00000     0.00000     4.05265
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69188    -4.12489    -2.40970     0.00000     0.00000    -0.16115
  in kB      -0.47260    -2.81762    -1.64601     0.00000     0.00000    -0.11008
  external pressure =       -1.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.339E+02 0.243E-12 -.192E+03   0.430E+02 -.206E-14 0.196E+03   -.912E+01 -.143E-23 -.395E+01   0.790E-02 -.241E-13 0.221E-01
   -.544E+02 0.286E-12 0.900E+02   0.564E+02 -.693E-14 -.100E+03   -.193E+01 0.118E-25 0.103E+02   -.484E-02 0.460E-14 0.504E-03
   0.821E+02 0.452E-12 0.345E+03   -.801E+02 -.579E-14 -.356E+03   -.225E+01 0.523E-26 0.108E+02   -.863E-03 0.972E-15 -.403E-02
   0.182E+02 0.761E-12 0.181E+03   -.274E+02 -.434E-14 -.185E+03   0.919E+01 -.343E-25 0.381E+01   0.165E-01 0.139E-13 0.963E-02
   -.758E+02 0.159E-12 -.331E+03   0.731E+02 0.941E-14 0.342E+03   0.264E+01 -.687E-24 -.104E+02   0.147E-02 0.882E-14 0.102E-01
   0.606E+02 -.101E-13 -.928E+02   -.626E+02 -.879E-14 0.103E+03   0.218E+01 0.589E-26 -.108E+02   -.666E-03 0.114E-14 -.167E-02
   0.172E+03 -.870E-13 -.213E+03   -.176E+03 -.194E-14 0.201E+03   0.350E+01 -.456E-24 0.117E+02   0.248E-01 -.491E-14 0.242E-01
   -.159E+02 -.166E-13 -.351E+03   0.237E+02 0.331E-14 0.361E+03   -.775E+01 0.710E-25 -.940E+01   -.653E-02 0.609E-13 -.495E-02
   0.480E+02 -.688E-13 0.173E+02   -.399E+02 -.171E-14 -.944E+01   -.846E+01 0.258E-24 -.758E+01   -.202E-02 0.246E-14 -.207E-02
   -.186E+03 0.133E-12 0.200E+03   0.190E+03 -.584E-14 -.189E+03   -.403E+01 -.219E-24 -.114E+02   0.280E-02 -.362E-13 0.774E-02
   -.283E+02 -.255E-11 -.159E+02   0.195E+02 -.988E-14 0.860E+01   0.877E+01 0.380E-24 0.735E+01   -.568E-02 -.603E-13 0.484E-02
   0.868E+01 -.318E-12 0.363E+03   -.151E+02 -.702E-14 -.372E+03   0.700E+01 -.651E-25 0.968E+01   0.198E-02 -.598E-14 -.547E-02
   0.216E+03 -.583E-13 -.433E+03   -.219E+03 0.413E-14 0.438E+03   0.216E+01 -.502E-25 -.483E+01   0.549E-01 0.304E-13 0.385E-01
   0.130E+03 -.906E-13 -.311E+02   -.134E+03 0.296E-14 0.298E+02   0.392E+01 -.129E-24 0.129E+01   0.490E-01 -.410E-13 0.342E-01
   0.540E+02 0.864E-12 -.390E+03   -.590E+02 -.594E-14 0.390E+03   0.504E+01 -.490E-25 0.267E+00   -.585E-01 -.302E-12 -.810E-02
   0.177E+03 -.377E-12 0.218E+03   -.182E+03 0.280E-14 -.221E+03   0.482E+01 0.476E-25 0.233E+01   -.727E-02 -.238E-13 -.430E-02
   -.403E+02 -.736E-12 -.393E+03   0.395E+02 -.656E-14 0.397E+03   0.820E+00 -.506E-25 -.398E+01   -.153E-01 0.102E-12 0.379E-03
   0.753E+02 -.110E-11 -.832E+02   -.762E+02 0.537E-15 0.870E+02   0.976E+00 0.971E-26 -.395E+01   -.165E-02 0.433E-14 -.245E-02
   -.221E+03 -.589E-12 0.433E+03   0.223E+03 0.107E-13 -.438E+03   -.148E+01 -.513E-25 0.559E+01   0.230E-02 0.997E-13 0.457E-02
   -.145E+03 -.163E-11 0.136E+02   0.149E+03 0.588E-14 -.125E+02   -.375E+01 -.534E-25 -.116E+01   0.227E-01 0.173E-12 0.371E-01
   -.161E+03 0.209E-12 -.220E+03   0.165E+03 0.627E-14 0.223E+03   -.465E+01 0.375E-25 -.263E+01   -.355E-03 0.532E-13 0.209E-01
   -.542E+02 0.180E-12 0.390E+03   0.590E+02 0.105E-13 -.389E+03   -.530E+01 -.713E-25 -.961E+00   0.683E-02 0.457E-13 -.557E-02
   -.639E+02 0.519E-13 0.974E+02   0.647E+02 0.916E-14 -.101E+03   -.831E+00 -.249E-25 0.404E+01   -.248E-01 0.347E-13 0.135E-01
   0.406E+02 -.311E-13 0.396E+03   -.396E+02 0.547E-14 -.400E+03   -.110E+01 -.668E-25 0.388E+01   -.263E-03 0.346E-14 -.594E-02
   -.176E+03 0.177E-11 -.394E+03   0.179E+03 -.584E-14 0.397E+03   -.346E+01 -.111E-24 -.318E+01   -.233E-01 -.976E-13 0.393E-01
   0.369E+02 0.171E-12 -.249E+02   -.333E+02 0.206E-14 0.281E+02   -.369E+01 0.775E-25 -.328E+01   0.180E-02 -.176E-13 -.292E-02
   -.641E+02 -.551E-13 0.434E+03   0.634E+02 -.246E-14 -.438E+03   0.865E+00 0.540E-26 0.489E+01   0.141E-01 -.565E-14 0.669E-02
   -.350E+02 0.254E-13 0.273E+02   0.317E+02 0.143E-15 -.307E+02   0.334E+01 -.183E-26 0.343E+01   -.232E-01 0.787E-14 -.483E-02
   0.190E+03 -.139E-12 0.401E+03   -.193E+03 0.155E-14 -.405E+03   0.364E+01 0.159E-24 0.302E+01   -.262E-02 0.880E-15 -.467E-02
   0.448E+02 0.114E-12 -.442E+03   -.438E+02 -.561E-14 0.446E+03   -.106E+01 0.107E-23 -.475E+01   0.555E-01 0.717E-13 0.247E-01
 -----------------------------------------------------------------------------------------------
   -.784E-01 -.244E-11 -.320E+00   0.178E-12 -.586E-14 0.000E+00   -.634E-02 -.141E-23 0.739E-01   0.849E-01 0.101E-12 0.242E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.56741      0.00000      6.00201        -0.000755     -0.000000      0.003372
     14.03285      1.92970      5.72102         0.040064     -0.000000     -0.008806
     23.95766      1.92970      0.31466        -0.307505     -0.000000      0.318732
      6.74924      1.92970      2.66556        -0.003765      0.000000      0.037945
     16.43009     -0.00000      8.20876         0.007828     -0.000000     -0.005777
      0.46960      0.00000      2.95473         0.144488      0.000000     -0.255597
      4.05031      1.92970      6.60165        -0.005904      0.000000      0.005426
     11.63612     -0.00000      8.35889         0.004988     -0.000000     -0.031182
     21.58880      0.00000      2.99462        -0.295065      0.000000      0.280862
     10.28747      0.00000      2.14245        -0.051590      0.000000     -0.753878
     18.82831      1.92970      5.54919        -0.014385      0.000000      0.032179
      2.83872      1.92970      0.27477         0.623268      0.000000      0.323592
      3.31334     -0.00000      8.05642        -0.029227     -0.000000     -0.026919
      5.64814      0.00000      4.46611         0.025772      0.000000      0.019234
     10.01467      1.92970      8.16141         0.012812      0.000000      0.011770
     19.93103      1.92970      2.66013         0.183123     -0.000000     -0.039619
     14.27564      1.92970      8.14328        -0.013353     -0.000000      0.021002
     24.11857      1.92970      2.79232         0.067575     -0.000000     -0.226049
     10.91180      1.92970      0.57055        -0.025219      0.000000      0.610384
      8.67385      1.92970      4.21138        -0.037249     -0.000000     -0.014527
     20.44609      0.00000      5.94905        -0.016360     -0.000000     -0.027174
      4.49623      0.00000      0.60926        -0.509673     -0.000000     -0.256026
     16.17107      0.00000      5.76800         0.002741      0.000000      0.007598
      0.30895      0.00000      0.47684        -0.048576      0.000000      0.265090
     18.26878      1.92970      8.06950         0.009400      0.000000      0.004438
      2.34131      1.92970      2.75597        -0.099895      0.000000     -0.044773
      7.93714      0.00000      1.20531         0.170327     -0.000000      0.173294
     12.15193      0.00000      5.89155         0.008323     -0.000000     -0.012530
     22.08595      0.00000      0.51342         0.155392     -0.000000     -0.380926
      6.39050      1.92970      7.49607         0.002420     -0.000000     -0.031135
 -----------------------------------------------------------------------------------
    total drift:                                0.000159     -0.000000     -0.003707


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.24806745 eV

  energy  without entropy=     -130.26665493  energy(sigma->0) =     -130.25426327
 
 d Force = 0.1595631E-02[ 0.105E-02, 0.214E-02]  d Energy = 0.1522997E-02 0.726E-04
 d Force =-0.3322840E+01[-0.335E+01,-0.329E+01]  d Ewald  =-0.3322847E+01 0.717E-05


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


    POTLOK:  cpu time      0.0355: real time      0.0356


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


 stress matrix after NEB project (eV)
     -0.69188      0.00000     -0.16115
      0.00000     -4.12489      0.00000
     -0.16115      0.00000     -2.40970
  FORCES: max atom, RMS     0.041020    0.019670
  FORCE total and by dimension    0.107739    0.040064
  Stress total and by dimension    4.832393    4.124892
 Conjugate gradient step on ions:
 trial-energy change:   -0.001523  1 .order   -0.001596   -0.002142   -0.001049
  (g-gl).g = 0.131E-02      g.g   = 0.172E-02  gl.gl    = 0.121E-02
 g(Force)  = 0.172E-02   g(Stress)= 0.000E+00 ortho     =-0.766E-04
 gamma     =   1.08187
 trial     =   1.30502
 opt step  =   2.55733  (harmonic =   2.55733) maximal distance =0.01718710
 next E    =  -130.248643   (d E  =  -0.00210)


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


    WAVPRE:  cpu time      0.0131: real time      0.0187
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1440: real time      0.1444
     LOOP+:  cpu time     11.6079: real time     11.7069


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


    POTLOK:  cpu time      0.0338: real time      0.0340
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.6533: real time      1.6974
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0942: real time      0.1033
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7849: real time      1.8382

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.3094838E-02  (-0.5526129E-01)
 number of electron     167.9999920 magnetization 
 augmentation part      -24.6671463 magnetization 

 Broyden mixing:
  rms(total) = 0.44210E-01    rms(broyden)= 0.44209E-01
  rms(prec ) = 0.44538E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15045.52031238
  -Hartree energ DENC   =    -21095.20975676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51530418
  PAW double counting   =     12695.39492317   -11992.95905516
  entropy T*S    EENTRO =         0.01833711
  eigenvalues    EBANDS =     -1257.84913108
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24498219 eV

  energy without entropy =     -130.26331930  energy(sigma->0) =     -130.25109456


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




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


    POTLOK:  cpu time      0.0365: real time      0.0470
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9610: real time      1.9660
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0967: real time      0.0967
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0976: real time      2.1130

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.3624586E-02  (-0.4228629E-02)
 number of electron     167.9999920 magnetization 
 augmentation part      -24.6667746 magnetization 

 Broyden mixing:
  rms(total) = 0.19199E-01    rms(broyden)= 0.19197E-01
  rms(prec ) = 0.19658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7240
  0.7240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15045.52031238
  -Hartree energ DENC   =    -21095.28127099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51374211
  PAW double counting   =     12702.33835181   -11999.90429086
  entropy T*S    EENTRO =         0.01844300
  eigenvalues    EBANDS =     -1257.78110235
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24860678 eV

  energy without entropy =     -130.26704977  energy(sigma->0) =     -130.25475444


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0378: real time      0.0467
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9488: real time      1.9498
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0972: real time      0.0972
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0872: real time      2.0972

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.1789547E-03  (-0.1093095E-03)
 number of electron     167.9999920 magnetization 
 augmentation part      -24.6666337 magnetization 

 Broyden mixing:
  rms(total) = 0.12796E-01    rms(broyden)= 0.12796E-01
  rms(prec ) = 0.13034E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  0.7822  0.7822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15045.52031238
  -Hartree energ DENC   =    -21095.31162034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51453845
  PAW double counting   =     12702.07191178   -11999.63864182
  entropy T*S    EENTRO =         0.01833786
  eigenvalues    EBANDS =     -1257.74888157
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24842782 eV

  energy without entropy =     -130.26676568  energy(sigma->0) =     -130.25454044


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0355: real time      0.0449
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9821: real time      2.0109
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0902: real time      0.0968
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1112: real time      2.1560

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.5336766E-04  (-0.3029434E-04)
 number of electron     167.9999920 magnetization 
 augmentation part      -24.6666263 magnetization 

 Broyden mixing:
  rms(total) = 0.85441E-02    rms(broyden)= 0.85441E-02
  rms(prec ) = 0.86454E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9607
  0.7462  1.0680  1.0680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15045.52031238
  -Hartree energ DENC   =    -21095.32718224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51442302
  PAW double counting   =     12702.48833230   -12000.05571104
  entropy T*S    EENTRO =         0.01828338
  eigenvalues    EBANDS =     -1257.73267855
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24837445 eV

  energy without entropy =     -130.26665784  energy(sigma->0) =     -130.25446891


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0366: real time      0.0459
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.6756: real time      1.6764
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7149: real time      1.7250

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.9823370E-05  (-0.3518261E-05)
 number of electron     167.9999920 magnetization 
 augmentation part      -24.6666263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15045.52031238
  -Hartree energ DENC   =    -21095.34505987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.51373104
  PAW double counting   =     12702.76827634   -12000.33639974
  entropy T*S    EENTRO =         0.01825810
  eigenvalues    EBANDS =     -1257.71471314
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24836463 eV

  energy without entropy =     -130.26662273  energy(sigma->0) =     -130.25445066


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.6014       2 -95.4190       3 -95.6615       4 -94.5708       5 -95.3770
       6 -95.6638       7 -94.4473       8 -95.2800       9 -95.4316      10 -94.4694
      11 -95.3747      12 -95.4492      13 -92.2423      14 -92.5397      15 -93.0845
      16 -93.3520      17 -93.3274      18 -93.6630      19 -92.1426      20 -92.5803
      21 -93.3092      22 -93.1675      23 -93.3826      24 -93.6844      25 -93.4141
      26 -93.6934      27 -92.6784      28 -93.5215      29 -93.5680      30 -92.6960
 
 
 
 E-fermi :  -1.5875     XC(G=0):  -3.5738     alpha+bet : -3.4022

 Fermi energy:        -1.5874798190

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5608      2.00000
      2     -16.3005      2.00000
      3     -15.9494      2.00000
      4     -15.7791      2.00000
      5     -15.5096      2.00000
      6     -15.3870      2.00000
      7     -15.1894      2.00000
      8     -14.9230      2.00000
      9     -14.8337      2.00000
     10     -14.6653      2.00000
     11     -14.5626      2.00000
     12     -14.4841      2.00000
     13     -14.3591      2.00000
     14     -14.3170      2.00000
     15     -14.2388      2.00000
     16     -13.7750      2.00000
     17     -13.4862      2.00000
     18     -13.4535      2.00000
     19     -11.3338      2.00000
     20     -11.1002      2.00000
     21     -10.9391      2.00000
     22     -10.5968      2.00000
     23     -10.3476      2.00000
     24     -10.0664      2.00000
     25      -9.8297      2.00000
     26      -9.7108      2.00000
     27      -9.1245      2.00000
     28      -8.9735      2.00000
     29      -8.9399      2.00000
     30      -8.1028      2.00000
     31      -6.9713      2.00000
     32      -6.7290      2.00000
     33      -6.4910      2.00000
     34      -6.2553      2.00000
     35      -6.1343      2.00000
     36      -6.0276      2.00000
     37      -5.9230      2.00000
     38      -5.7384      2.00000
     39      -5.5109      2.00000
     40      -5.4720      2.00000
     41      -5.4228      2.00000
     42      -5.3032      2.00000
     43      -5.2093      2.00000
     44      -5.1320      2.00000
     45      -5.0536      2.00000
     46      -4.9022      2.00000
     47      -4.8473      2.00000
     48      -4.7018      2.00000
     49      -4.6792      2.00000
     50      -4.6394      2.00000
     51      -4.5473      2.00000
     52      -4.4291      2.00000
     53      -4.4053      2.00000
     54      -4.3228      2.00000
     55      -4.3180      2.00000
     56      -4.2428      2.00000
     57      -4.2184      2.00000
     58      -3.9820      2.00000
     59      -3.9005      2.00000
     60      -3.8834      2.00000
     61      -3.7825      2.00000
     62      -3.7186      2.00000
     63      -3.6840      2.00000
     64      -3.6324      2.00000
     65      -3.5821      2.00000
     66      -3.5088      2.00000
     67      -3.4045      2.00000
     68      -3.3843      2.00000
     69      -3.2882      2.00000
     70      -3.2559      2.00000
     71      -3.1879      2.00000
     72      -3.0892      2.00000
     73      -2.9981      2.00000
     74      -2.8902      2.00000
     75      -2.8384      2.00000
     76      -2.6938      2.00000
     77      -2.6918      2.00000
     78      -2.6295      2.00000
     79      -2.5356      2.00000
     80      -2.5311      2.00000
     81      -2.3352      2.00000
     82      -2.0792      2.00278
     83      -1.8028      2.06269
     84      -1.6799      1.69723
     85      -1.2028     -0.02032
     86      -1.1657     -0.01108
     87      -0.8856     -0.00001
     88      -0.7964     -0.00000
     89      -0.5932     -0.00000
     90      -0.5143     -0.00000
     91      -0.4244     -0.00000
     92      -0.1992     -0.00000
     93      -0.0976     -0.00000
     94      -0.0473     -0.00000
     95       0.1917     -0.00000
     96       0.2013     -0.00000
     97       0.2115     -0.00000
     98       0.3768     -0.00000
     99       0.3984     -0.00000
    100       0.5052     -0.00000
    101       0.5678     -0.00000
    102       0.6719     -0.00000
    103       0.8233     -0.00000
    104       0.9156     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4741      2.00000
      2     -16.2141      2.00000
      3     -15.8667      2.00000
      4     -15.6978      2.00000
      5     -15.4245      2.00000
      6     -15.3105      2.00000
      7     -15.1189      2.00000
      8     -14.8447      2.00000
      9     -14.7686      2.00000
     10     -14.6009      2.00000
     11     -14.5409      2.00000
     12     -14.4440      2.00000
     13     -14.3227      2.00000
     14     -14.2452      2.00000
     15     -14.2281      2.00000
     16     -13.7091      2.00000
     17     -13.4444      2.00000
     18     -13.4379      2.00000
     19     -11.3879      2.00000
     20     -11.1438      2.00000
     21     -10.9453      2.00000
     22     -10.6142      2.00000
     23     -10.3841      2.00000
     24     -10.1112      2.00000
     25      -9.8676      2.00000
     26      -9.7458      2.00000
     27      -9.2589      2.00000
     28      -9.0817      2.00000
     29      -9.0181      2.00000
     30      -8.2395      2.00000
     31      -6.9093      2.00000
     32      -6.6754      2.00000
     33      -6.4810      2.00000
     34      -6.4476      2.00000
     35      -6.2893      2.00000
     36      -6.1387      2.00000
     37      -6.0765      2.00000
     38      -5.9197      2.00000
     39      -5.8223      2.00000
     40      -5.6683      2.00000
     41      -5.6061      2.00000
     42      -5.4616      2.00000
     43      -5.4536      2.00000
     44      -5.4134      2.00000
     45      -5.2880      2.00000
     46      -5.1112      2.00000
     47      -5.0770      2.00000
     48      -4.9304      2.00000
     49      -4.9193      2.00000
     50      -4.8248      2.00000
     51      -4.6316      2.00000
     52      -4.5950      2.00000
     53      -4.5305      2.00000
     54      -4.4964      2.00000
     55      -4.4507      2.00000
     56      -4.4244      2.00000
     57      -4.2746      2.00000
     58      -4.1828      2.00000
     59      -4.1300      2.00000
     60      -3.9789      2.00000
     61      -3.9472      2.00000
     62      -3.9071      2.00000
     63      -3.7415      2.00000
     64      -3.7061      2.00000
     65      -3.5925      2.00000
     66      -3.5508      2.00000
     67      -3.4485      2.00000
     68      -3.3872      2.00000
     69      -3.2242      2.00000
     70      -3.1385      2.00000
     71      -3.0918      2.00000
     72      -3.0805      2.00000
     73      -2.9655      2.00000
     74      -2.9080      2.00000
     75      -2.8491      2.00000
     76      -2.7699      2.00000
     77      -2.7586      2.00000
     78      -2.6641      2.00000
     79      -2.5803      2.00000
     80      -2.5435      2.00000
     81      -2.0701      2.00338
     82      -1.9808      2.01779
     83      -1.8127      2.06749
     84      -1.7439      1.97066
     85      -1.0888     -0.00238
     86      -0.7022     -0.00000
     87      -0.6071     -0.00000
     88      -0.4461     -0.00000
     89      -0.3237     -0.00000
     90      -0.2776     -0.00000
     91      -0.1835     -0.00000
     92      -0.1022     -0.00000
     93       0.0420     -0.00000
     94       0.1275     -0.00000
     95       0.1795     -0.00000
     96       0.3105     -0.00000
     97       0.3255     -0.00000
     98       0.4116     -0.00000
     99       0.5585     -0.00000
    100       0.6177     -0.00000
    101       0.6917     -0.00000
    102       0.7952     -0.00000
    103       0.8418     -0.00000
    104       0.9107     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2216      2.00000
      2     -15.9628      2.00000
      3     -15.6311      2.00000
      4     -15.4654      2.00000
      5     -15.1804      2.00000
      6     -15.0958      2.00000
      7     -14.9286      2.00000
      8     -14.6244      2.00000
      9     -14.6060      2.00000
     10     -14.5230      2.00000
     11     -14.4132      2.00000
     12     -14.3346      2.00000
     13     -14.2385      2.00000
     14     -14.2229      2.00000
     15     -14.0519      2.00000
     16     -13.5418      2.00000
     17     -13.4313      2.00000
     18     -13.3168      2.00000
     19     -11.5312      2.00000
     20     -11.2636      2.00000
     21     -10.9973      2.00000
     22     -10.7055      2.00000
     23     -10.4862      2.00000
     24     -10.2796      2.00000
     25     -10.0573      2.00000
     26      -9.8512      2.00000
     27      -9.6784      2.00000
     28      -9.4911      2.00000
     29      -9.2215      2.00000
     30      -8.6590      2.00000
     31      -7.0908      2.00000
     32      -6.9200      2.00000
     33      -6.8471      2.00000
     34      -6.6608      2.00000
     35      -6.5873      2.00000
     36      -6.4552      2.00000
     37      -6.2496      2.00000
     38      -6.1750      2.00000
     39      -6.0783      2.00000
     40      -5.9652      2.00000
     41      -5.9080      2.00000
     42      -5.7886      2.00000
     43      -5.7617      2.00000
     44      -5.7232      2.00000
     45      -5.6327      2.00000
     46      -5.5051      2.00000
     47      -5.3675      2.00000
     48      -5.3168      2.00000
     49      -5.2650      2.00000
     50      -5.1172      2.00000
     51      -5.0920      2.00000
     52      -4.9793      2.00000
     53      -4.7998      2.00000
     54      -4.7390      2.00000
     55      -4.6764      2.00000
     56      -4.5771      2.00000
     57      -4.4821      2.00000
     58      -4.4049      2.00000
     59      -4.2951      2.00000
     60      -4.2417      2.00000
     61      -4.1262      2.00000
     62      -4.0672      2.00000
     63      -4.0056      2.00000
     64      -3.8290      2.00000
     65      -3.6282      2.00000
     66      -3.5686      2.00000
     67      -3.4310      2.00000
     68      -3.4082      2.00000
     69      -3.4010      2.00000
     70      -3.3557      2.00000
     71      -3.1854      2.00000
     72      -3.1198      2.00000
     73      -3.0795      2.00000
     74      -2.9995      2.00000
     75      -2.9733      2.00000
     76      -2.9130      2.00000
     77      -2.8805      2.00000
     78      -2.8193      2.00000
     79      -2.7393      2.00000
     80      -2.4329      2.00000
     81      -2.2526      2.00003
     82      -2.1528      2.00048
     83      -1.9689      2.02134
     84      -1.9256      2.03792
     85      -0.8538     -0.00000
     86      -0.4877     -0.00000
     87      -0.3901     -0.00000
     88      -0.2854     -0.00000
     89      -0.1098     -0.00000
     90      -0.0263     -0.00000
     91       0.0797     -0.00000
     92       0.1879     -0.00000
     93       0.4010     -0.00000
     94       0.4465     -0.00000
     95       0.5610     -0.00000
     96       0.6032     -0.00000
     97       0.6528     -0.00000
     98       0.7399     -0.00000
     99       0.8405     -0.00000
    100       0.8753     -0.00000
    101       0.9338     -0.00000
    102       0.9887     -0.00000
    103       1.0307     -0.00000
    104       1.1760     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8302      2.00000
      2     -15.5739      2.00000
      3     -15.2870      2.00000
      4     -15.1227      2.00000
      5     -14.8585      2.00000
      6     -14.7637      2.00000
      7     -14.6964      2.00000
      8     -14.6199      2.00000
      9     -14.4202      2.00000
     10     -14.3471      2.00000
     11     -14.3112      2.00000
     12     -14.2009      2.00000
     13     -14.1611      2.00000
     14     -14.1392      2.00000
     15     -13.8255      2.00000
     16     -13.5512      2.00000
     17     -13.3242      2.00000
     18     -13.1348      2.00000
     19     -11.6373      2.00000
     20     -11.3645      2.00000
     21     -11.1202      2.00000
     22     -10.9085      2.00000
     23     -10.6220      2.00000
     24     -10.5453      2.00000
     25     -10.4548      2.00000
     26     -10.3162      2.00000
     27     -10.1097      2.00000
     28     -10.0404      2.00000
     29      -9.5989      2.00000
     30      -9.2831      2.00000
     31      -7.4810      2.00000
     32      -7.3865      2.00000
     33      -7.2237      2.00000
     34      -7.0737      2.00000
     35      -6.4923      2.00000
     36      -6.4232      2.00000
     37      -6.3895      2.00000
     38      -6.3444      2.00000
     39      -6.2993      2.00000
     40      -6.2358      2.00000
     41      -6.2008      2.00000
     42      -6.0824      2.00000
     43      -5.9362      2.00000
     44      -5.8156      2.00000
     45      -5.7620      2.00000
     46      -5.6278      2.00000
     47      -5.5872      2.00000
     48      -5.4235      2.00000
     49      -5.3213      2.00000
     50      -5.3115      2.00000
     51      -5.1976      2.00000
     52      -5.0691      2.00000
     53      -4.9829      2.00000
     54      -4.9148      2.00000
     55      -4.8224      2.00000
     56      -4.8027      2.00000
     57      -4.6341      2.00000
     58      -4.6221      2.00000
     59      -4.5556      2.00000
     60      -4.4865      2.00000
     61      -4.3703      2.00000
     62      -4.2392      2.00000
     63      -4.0145      2.00000
     64      -3.9406      2.00000
     65      -3.8930      2.00000
     66      -3.8375      2.00000
     67      -3.7830      2.00000
     68      -3.6518      2.00000
     69      -3.5865      2.00000
     70      -3.5257      2.00000
     71      -3.4591      2.00000
     72      -3.3414      2.00000
     73      -3.2859      2.00000
     74      -3.2273      2.00000
     75      -3.1110      2.00000
     76      -3.0440      2.00000
     77      -2.9776      2.00000
     78      -2.9082      2.00000
     79      -2.8541      2.00000
     80      -2.6686      2.00000
     81      -2.5828      2.00000
     82      -2.2920      2.00001
     83      -2.1861      2.00019
     84      -2.0237      2.00853
     85      -0.5705     -0.00000
     86      -0.3908     -0.00000
     87      -0.3013     -0.00000
     88      -0.2437     -0.00000
     89      -0.0383     -0.00000
     90      -0.0019     -0.00000
     91       0.1205     -0.00000
     92       0.2372     -0.00000
     93       0.5249     -0.00000
     94       0.5889     -0.00000
     95       0.6806     -0.00000
     96       0.7607     -0.00000
     97       0.8444     -0.00000
     98       0.8576     -0.00000
     99       0.9075     -0.00000
    100       0.9416     -0.00000
    101       1.0414     -0.00000
    102       1.1393     -0.00000
    103       1.2175     -0.00000
    104       1.3453     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3578      2.00000
      2     -15.1054      2.00000
      3     -14.9386      2.00000
      4     -14.9077      2.00000
      5     -14.7693      2.00000
      6     -14.7268      2.00000
      7     -14.6523      2.00000
      8     -14.5439      2.00000
      9     -14.3189      2.00000
     10     -14.3142      2.00000
     11     -14.2121      2.00000
     12     -14.0723      2.00000
     13     -14.0152      2.00000
     14     -13.9256      2.00000
     15     -13.8274      2.00000
     16     -13.7455      2.00000
     17     -13.1857      2.00000
     18     -12.9778      2.00000
     19     -11.4841      2.00000
     20     -11.2760      2.00000
     21     -11.1728      2.00000
     22     -11.0929      2.00000
     23     -10.9927      2.00000
     24     -10.9683      2.00000
     25     -10.8409      2.00000
     26     -10.7076      2.00000
     27     -10.4209      2.00000
     28     -10.2003      2.00000
     29      -9.9727      2.00000
     30      -9.9017      2.00000
     31      -7.6537      2.00000
     32      -7.6312      2.00000
     33      -7.3492      2.00000
     34      -7.3119      2.00000
     35      -6.5664      2.00000
     36      -6.5389      2.00000
     37      -6.4866      2.00000
     38      -6.3502      2.00000
     39      -6.2832      2.00000
     40      -6.2189      2.00000
     41      -6.1710      2.00000
     42      -6.0510      2.00000
     43      -6.0005      2.00000
     44      -5.8429      2.00000
     45      -5.8249      2.00000
     46      -5.7058      2.00000
     47      -5.5411      2.00000
     48      -5.4745      2.00000
     49      -5.3638      2.00000
     50      -5.2642      2.00000
     51      -5.2020      2.00000
     52      -5.1672      2.00000
     53      -5.0994      2.00000
     54      -5.0419      2.00000
     55      -4.9799      2.00000
     56      -4.9261      2.00000
     57      -4.8443      2.00000
     58      -4.7805      2.00000
     59      -4.7047      2.00000
     60      -4.5710      2.00000
     61      -4.5326      2.00000
     62      -4.3931      2.00000
     63      -4.2438      2.00000
     64      -4.1630      2.00000
     65      -3.9822      2.00000
     66      -3.9454      2.00000
     67      -3.8505      2.00000
     68      -3.7843      2.00000
     69      -3.7280      2.00000
     70      -3.6422      2.00000
     71      -3.6283      2.00000
     72      -3.5986      2.00000
     73      -3.5420      2.00000
     74      -3.4734      2.00000
     75      -3.1502      2.00000
     76      -3.0617      2.00000
     77      -2.9607      2.00000
     78      -2.9313      2.00000
     79      -2.8957      2.00000
     80      -2.8749      2.00000
     81      -2.7462      2.00000
     82      -2.5870      2.00000
     83      -2.1753      2.00026
     84      -2.0229      2.00865
     85      -0.4311     -0.00000
     86      -0.2850     -0.00000
     87      -0.2060     -0.00000
     88      -0.0599     -0.00000
     89       0.0077     -0.00000
     90       0.1916     -0.00000
     91       0.2377     -0.00000
     92       0.2958     -0.00000
     93       0.4835     -0.00000
     94       0.5721     -0.00000
     95       0.6460     -0.00000
     96       0.7074     -0.00000
     97       0.7322     -0.00000
     98       0.8235     -0.00000
     99       0.8757     -0.00000
    100       0.8814     -0.00000
    101       0.9967     -0.00000
    102       1.0714     -0.00000
    103       1.1676     -0.00000
    104       1.2121     -0.00000


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


 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
 42.409 -71.822  -0.000  -0.024  -0.057  -0.000  -0.038  -0.091
-71.822 124.130   0.000   0.039   0.095   0.000   0.063   0.152
 -0.000   0.000   9.657   0.000   0.000  15.389   0.000   0.000
 -0.024   0.039   0.000   9.655  -0.002   0.000  15.386  -0.003
 -0.057   0.095   0.000  -0.002   9.652   0.000  -0.003  15.381
 -0.000   0.000  15.389   0.000   0.000  24.533   0.000   0.000
 -0.038   0.063   0.000  15.386  -0.003   0.000  24.528  -0.005
 -0.091   0.152   0.000  -0.003  15.381   0.000  -0.005  24.520
  0.000  -0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.001   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.110   0.253   0.000  -0.025  -0.063   0.000   0.000  -0.000   0.025   0.010
 -0.023   0.013   0.000  -0.044  -0.099   0.000   0.012   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.437   0.000   0.000  -0.718   0.000   0.000  -0.071   0.017   0.000   0.000   0.000
  0.110  -0.044   0.000   2.668   0.342   0.000  -0.808  -0.113   0.000   0.000  -0.040  -0.136  -0.068
  0.253  -0.099   0.000   0.342   2.842   0.000  -0.113  -0.823   0.000   0.000   0.015  -0.107  -0.093
  0.000   0.000  -0.718   0.000   0.000   0.233   0.000   0.000   0.021  -0.005   0.000   0.000   0.000
 -0.025   0.012   0.000  -0.808  -0.113   0.000   0.268   0.043   0.000   0.000   0.012   0.043   0.021
 -0.063   0.026   0.000  -0.113  -0.823   0.000   0.043   0.268   0.000   0.000  -0.004   0.036   0.030
  0.000   0.000  -0.071   0.000   0.000   0.021   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.017   0.000   0.000  -0.005   0.000   0.000  -0.016   0.034   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.040   0.015   0.000   0.012  -0.004   0.000   0.000   0.011   0.002   0.000
  0.025  -0.005   0.000  -0.136  -0.107   0.000   0.043   0.036   0.000   0.000   0.002   0.033   0.015
  0.010  -0.003   0.000  -0.068  -0.093   0.000   0.021   0.030   0.000   0.000   0.000   0.015   0.018


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0970: real time      0.0991
    FORLOC:  cpu time      0.0037: real time      0.0037
    FORNL :  cpu time      0.4755: real time      0.4756
    STRESS:  cpu time      0.9158: real time      0.9164
    FORCOR:  cpu time      0.0355: real time      0.0355
    FORHAR:  cpu time      0.0111: real time      0.0111
    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    22.18944    22.18944    22.18944
  Ewald   15299.04264 19460.57237-19714.11180    -0.00000     0.00000   150.76642
  Hartree 16940.76816 20582.71970-16427.98527     0.00000    -0.00000   287.11990
  E(xc)    -614.34370  -613.35104  -618.51784     0.00000     0.00000    -1.73373
  Local  -35258.31782-43042.55464 33103.71516     0.00000    -0.00000  -446.90554
  n-local  2287.20650  2289.28391  2310.61608    -0.00000    -0.00000     9.20243
  augment  -522.27526  -519.64583  -527.74551     0.00000    -0.00000    -2.67873
  Kinetic  1845.19022  1816.73354  1849.57488     0.00000    -0.00000     4.10494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.53981    -4.05254    -2.26485     0.00000     0.00000    -0.12430
  in kB      -0.36873    -2.76819    -1.54707     0.00000     0.00000    -0.08491
  external pressure =       -1.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.346E+02 0.921E-15 -.193E+03   0.437E+02 -.874E-14 0.197E+03   -.912E+01 0.190E-24 -.394E+01   0.570E-02 -.352E-13 0.201E-01
   -.539E+02 -.115E-11 0.901E+02   0.559E+02 0.147E-14 -.100E+03   -.192E+01 -.220E-25 0.103E+02   -.413E-02 0.274E-13 -.843E-03
   0.820E+02 0.391E-12 0.345E+03   -.801E+02 -.583E-14 -.356E+03   -.225E+01 -.292E-24 0.108E+02   -.836E-03 0.322E-15 -.410E-02
   0.179E+02 0.990E-12 0.181E+03   -.272E+02 -.113E-14 -.185E+03   0.917E+01 -.348E-24 0.378E+01   0.153E-01 0.929E-15 0.861E-02
   -.754E+02 -.228E-12 -.331E+03   0.728E+02 0.122E-14 0.342E+03   0.262E+01 -.729E-24 -.105E+02   0.181E-02 -.116E-13 0.963E-02
   0.606E+02 0.861E-13 -.926E+02   -.626E+02 -.727E-14 0.103E+03   0.218E+01 -.165E-25 -.108E+02   -.237E-03 -.126E-14 -.149E-02
   0.172E+03 0.458E-12 -.213E+03   -.175E+03 -.928E-15 0.202E+03   0.348E+01 0.254E-24 0.117E+02   0.223E-01 -.260E-14 0.236E-01
   -.154E+02 0.109E-12 -.351E+03   0.232E+02 0.232E-14 0.361E+03   -.775E+01 -.357E-24 -.940E+01   -.511E-02 -.159E-13 -.578E-02
   0.480E+02 0.414E-13 0.175E+02   -.398E+02 -.337E-14 -.962E+01   -.846E+01 0.234E-24 -.757E+01   -.229E-02 0.945E-14 -.185E-02
   -.186E+03 -.342E-12 0.200E+03   0.190E+03 -.104E-13 -.189E+03   -.404E+01 0.449E-26 -.114E+02   0.295E-02 -.224E-13 0.634E-02
   -.282E+02 0.353E-12 -.156E+02   0.194E+02 -.114E-13 0.825E+01   0.877E+01 -.720E-26 0.734E+01   -.588E-02 -.515E-13 0.482E-02
   0.860E+01 -.455E-12 0.363E+03   -.150E+02 -.693E-14 -.373E+03   0.701E+01 -.139E-25 0.968E+01   0.222E-02 0.108E-13 -.506E-02
   0.216E+03 0.773E-13 -.434E+03   -.218E+03 0.458E-14 0.438E+03   0.218E+01 -.218E-25 -.479E+01   0.491E-01 0.610E-14 0.356E-01
   0.130E+03 -.250E-12 -.311E+02   -.134E+03 0.448E-14 0.298E+02   0.392E+01 -.508E-24 0.131E+01   0.446E-01 0.321E-13 0.317E-01
   0.548E+02 0.670E-12 -.390E+03   -.598E+02 0.150E-14 0.390E+03   0.504E+01 -.371E-24 0.277E+00   -.529E-01 0.465E-13 -.834E-02
   0.177E+03 -.549E-12 0.218E+03   -.182E+03 -.419E-14 -.221E+03   0.481E+01 -.994E-25 0.232E+01   -.689E-02 -.632E-13 -.363E-02
   -.400E+02 -.223E-11 -.393E+03   0.392E+02 -.283E-15 0.397E+03   0.828E+00 -.298E-25 -.400E+01   -.129E-01 0.210E-12 -.128E-03
   0.753E+02 -.116E-11 -.831E+02   -.762E+02 -.780E-15 0.868E+02   0.976E+00 0.125E-26 -.395E+01   -.156E-02 0.126E-14 -.266E-02
   -.221E+03 -.458E-12 0.433E+03   0.222E+03 0.114E-13 -.438E+03   -.148E+01 0.172E-24 0.559E+01   0.208E-02 -.318E-13 0.461E-02
   -.146E+03 -.987E-12 0.127E+02   0.149E+03 0.148E-13 -.116E+02   -.373E+01 0.854E-26 -.112E+01   0.203E-01 0.114E-12 0.320E-01
   -.161E+03 -.698E-13 -.220E+03   0.165E+03 0.916E-14 0.223E+03   -.465E+01 -.104E-26 -.262E+01   -.625E-03 0.690E-13 0.195E-01
   -.544E+02 -.560E-13 0.390E+03   0.592E+02 0.895E-14 -.390E+03   -.530E+01 -.739E-25 -.966E+00   0.712E-02 -.356E-13 -.484E-02
   -.631E+02 -.972E-14 0.973E+02   0.639E+02 0.262E-14 -.101E+03   -.833E+00 0.186E-24 0.405E+01   -.230E-01 0.475E-14 0.111E-01
   0.406E+02 -.247E-13 0.397E+03   -.396E+02 0.540E-14 -.400E+03   -.110E+01 0.190E-24 0.388E+01   -.263E-03 -.755E-14 -.593E-02
   -.176E+03 0.214E-11 -.394E+03   0.179E+03 0.680E-14 0.397E+03   -.347E+01 -.602E-24 -.315E+01   -.205E-01 -.103E-12 0.367E-01
   0.369E+02 0.235E-12 -.246E+02   -.333E+02 0.341E-14 0.278E+02   -.369E+01 0.102E-26 -.328E+01   0.248E-02 0.104E-13 -.235E-02
   -.644E+02 0.112E-12 0.434E+03   0.637E+02 -.106E-13 -.438E+03   0.870E+00 0.161E-24 0.489E+01   0.140E-01 -.980E-13 0.616E-02
   -.342E+02 -.186E-12 0.274E+02   0.309E+02 -.115E-13 -.308E+02   0.336E+01 -.866E-25 0.341E+01   -.201E-01 -.143E-13 -.574E-02
   0.190E+03 -.104E-12 0.402E+03   -.193E+03 0.237E-14 -.405E+03   0.364E+01 0.287E-25 0.302E+01   -.211E-02 0.457E-14 -.462E-02
   0.438E+02 -.183E-12 -.442E+03   -.427E+02 -.295E-14 0.447E+03   -.105E+01 0.216E-27 -.473E+01   0.481E-01 0.290E-13 0.229E-01
 -----------------------------------------------------------------------------------------------
   -.781E-01 -.279E-11 -.409E+00   0.782E-13 -.586E-14 0.171E-12   -.717E-03 -.215E-23 0.189E+00   0.788E-01 0.827E-13 0.216E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.55805      0.00000      6.00210         0.016519      0.000000     -0.021449
     14.03721      1.92970      5.71845         0.039785     -0.000000      0.017984
     23.95766      1.92970      0.31466        -0.307797     -0.000000      0.318203
      6.74924      1.92970      2.66556        -0.037674     -0.000000      0.003187
     16.43573     -0.00000      8.20861        -0.004225     -0.000000     -0.028190
      0.46960      0.00000      2.95473         0.144235      0.000000     -0.255730
      4.04368      1.92970      6.60025        -0.028914      0.000000     -0.041955
     11.64400     -0.00000      8.35783         0.001983      0.000000     -0.021226
     21.58880      0.00000      2.99462        -0.294243      0.000000      0.280455
     10.28747      0.00000      2.14245        -0.055359      0.000000     -0.754552
     18.82803      1.92970      5.54690        -0.011916     -0.000000      0.004148
      2.83872      1.92970      0.27477         0.623784     -0.000000      0.323052
      3.30455     -0.00000      8.05067        -0.035290      0.000000      0.001797
      5.64254      0.00000      4.46315         0.023783      0.000000      0.022845
     10.02309      1.92970      8.16031         0.003922      0.000000      0.012810
     19.93103      1.92970      2.66013         0.184352     -0.000000     -0.043532
     14.28027      1.92970      8.14346        -0.006985     -0.000000     -0.004827
     24.11857      1.92970      2.79232         0.067798      0.000000     -0.225116
     10.91180      1.92970      0.57055        -0.025114      0.000000      0.610676
      8.66931      1.92970      4.20756        -0.007529      0.000000      0.032725
     20.44555      0.00000      5.94602        -0.010405      0.000000     -0.022883
      4.49623      0.00000      0.60926        -0.510856      0.000000     -0.256740
     16.17513      0.00000      5.76584        -0.002261      0.000000      0.025759
      0.30895      0.00000      0.47684        -0.048805      0.000000      0.264928
     18.27315      1.92970      8.06387         0.008028     -0.000000      0.036878
      2.34131      1.92970      2.75597        -0.100159      0.000000     -0.044387
      7.93714      0.00000      1.20531         0.171654      0.000000      0.170181
     12.15563      0.00000      5.89115         0.017746      0.000000     -0.023863
     22.08595      0.00000      0.51342         0.155870      0.000000     -0.382807
      6.38120      1.92970      7.49172         0.028073      0.000000      0.001627
 -----------------------------------------------------------------------------------
    total drift:                                0.000060     -0.000000     -0.003805


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.24836463 eV

  energy  without entropy=     -130.26662273  energy(sigma->0) =     -130.25445066
 
 d Force = 0.4396554E-03[-0.127E-03, 0.101E-02]  d Energy = 0.2971858E-03 0.142E-03
 d Force =-0.3244327E+01[-0.327E+01,-0.322E+01]  d Ewald  =-0.3244334E+01 0.672E-05


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


    POTLOK:  cpu time      0.0361: real time      0.0362


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


 stress matrix after NEB project (eV)
     -0.53981      0.00000     -0.12430
      0.00000     -4.05254      0.00000
     -0.12430      0.00000     -2.26485
  FORCES: max atom, RMS     0.050953    0.022194
  FORCE total and by dimension    0.121561    0.041955
  Stress total and by dimension    4.677065    4.052541


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


    WAVPRE:  cpu time      0.0092: real time      0.0206
    FEWALD:  cpu time      0.0009: real time      0.0009
    ORTHCH:  cpu time      0.1450: real time      0.1451
     LOOP+:  cpu time     11.5310: real time     11.6904


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


    POTLOK:  cpu time      0.0330: real time      0.0332
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6489: real time      1.6505
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0946: real time      0.0975
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7799: real time      1.7846

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.5817446E-03  (-0.2232025E-01)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6671173 magnetization 

 Broyden mixing:
  rms(total) = 0.24555E-01    rms(broyden)= 0.24554E-01
  rms(prec ) = 0.24903E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15048.20207907
  -Hartree energ DENC   =    -21097.94969251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49950321
  PAW double counting   =     12703.46594338   -12001.03515842
  entropy T*S    EENTRO =         0.01816863
  eigenvalues    EBANDS =     -1257.80432199
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24779271 eV

  energy without entropy =     -130.26596134  energy(sigma->0) =     -130.25384892


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




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


    POTLOK:  cpu time      0.0344: real time      0.0456
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9735: real time      1.9754
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0960: real time      0.0971
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1072: real time      2.1213

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1363682E-02  (-0.1697563E-02)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6667367 magnetization 

 Broyden mixing:
  rms(total) = 0.12371E-01    rms(broyden)= 0.12370E-01
  rms(prec ) = 0.12583E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7061
  0.7061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15048.20207907
  -Hartree energ DENC   =    -21097.96723006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49818294
  PAW double counting   =     12706.95207213   -12004.52245968
  entropy T*S    EENTRO =         0.01825166
  eigenvalues    EBANDS =     -1257.78837891
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24915639 eV

  energy without entropy =     -130.26740805  energy(sigma->0) =     -130.25524028


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0356: real time      0.0455
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.8692: real time      1.8711
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0929: real time      0.0968
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0011: real time      2.0168

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.2874890E-04  (-0.5730728E-04)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6666304 magnetization 

 Broyden mixing:
  rms(total) = 0.77605E-02    rms(broyden)= 0.77605E-02
  rms(prec ) = 0.79097E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  0.7738  0.7738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15048.20207907
  -Hartree energ DENC   =    -21097.96870753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49906875
  PAW double counting   =     12706.80119283   -12004.37192223
  entropy T*S    EENTRO =         0.01820588
  eigenvalues    EBANDS =     -1257.78559924
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24912764 eV

  energy without entropy =     -130.26733352  energy(sigma->0) =     -130.25519627


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0361: real time      0.0463
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      2.0160: real time      2.0172
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0967: real time      0.0967
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1523: real time      2.1638

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.2289380E-04  (-0.9585001E-05)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6666071 magnetization 

 Broyden mixing:
  rms(total) = 0.52918E-02    rms(broyden)= 0.52918E-02
  rms(prec ) = 0.53628E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0523
  0.8024  1.1773  1.1773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15048.20207907
  -Hartree energ DENC   =    -21097.96997254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49917827
  PAW double counting   =     12707.19594291   -12004.76702235
  entropy T*S    EENTRO =         0.01818077
  eigenvalues    EBANDS =     -1257.78382668
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24910475 eV

  energy without entropy =     -130.26728552  energy(sigma->0) =     -130.25516500


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0379: real time      0.0475
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.5060: real time      1.5072
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5464: real time      1.5573

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4666335E-05  (-0.2314002E-05)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6666071 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15048.20207907
  -Hartree energ DENC   =    -21097.97257808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49870016
  PAW double counting   =     12707.80903969   -12005.38075109
  entropy T*S    EENTRO =         0.01815926
  eigenvalues    EBANDS =     -1257.78104111
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24910008 eV

  energy without entropy =     -130.26725934  energy(sigma->0) =     -130.25515317


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5974       2 -95.4200       3 -95.6592       4 -94.5703       5 -95.3781
       6 -95.6615       7 -94.4520       8 -95.2738       9 -95.4293      10 -94.4725
      11 -95.3749      12 -95.4473      13 -92.2450      14 -92.5407      15 -93.0792
      16 -93.3501      17 -93.3286      18 -93.6608      19 -92.1466      20 -92.5813
      21 -93.3097      22 -93.1654      23 -93.3924      24 -93.6822      25 -93.4158
      26 -93.6915      27 -92.6803      28 -93.5173      29 -93.5655      30 -92.6945
 
 
 
 E-fermi :  -1.5908     XC(G=0):  -3.5733     alpha+bet : -3.4022

 Fermi energy:        -1.5908291841

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5586      2.00000
      2     -16.3071      2.00000
      3     -15.9480      2.00000
      4     -15.7794      2.00000
      5     -15.5140      2.00000
      6     -15.3883      2.00000
      7     -15.1893      2.00000
      8     -14.9222      2.00000
      9     -14.8325      2.00000
     10     -14.6635      2.00000
     11     -14.5604      2.00000
     12     -14.4821      2.00000
     13     -14.3592      2.00000
     14     -14.3192      2.00000
     15     -14.2455      2.00000
     16     -13.7782      2.00000
     17     -13.4882      2.00000
     18     -13.4554      2.00000
     19     -11.3316      2.00000
     20     -11.1028      2.00000
     21     -10.9377      2.00000
     22     -10.5966      2.00000
     23     -10.3482      2.00000
     24     -10.0651      2.00000
     25      -9.8277      2.00000
     26      -9.7108      2.00000
     27      -9.1225      2.00000
     28      -8.9757      2.00000
     29      -8.9389      2.00000
     30      -8.1034      2.00000
     31      -6.9699      2.00000
     32      -6.7330      2.00000
     33      -6.4901      2.00000
     34      -6.2534      2.00000
     35      -6.1347      2.00000
     36      -6.0300      2.00000
     37      -5.9249      2.00000
     38      -5.7364      2.00000
     39      -5.5152      2.00000
     40      -5.4729      2.00000
     41      -5.4227      2.00000
     42      -5.3022      2.00000
     43      -5.2115      2.00000
     44      -5.1310      2.00000
     45      -5.0542      2.00000
     46      -4.9009      2.00000
     47      -4.8475      2.00000
     48      -4.7045      2.00000
     49      -4.6793      2.00000
     50      -4.6411      2.00000
     51      -4.5464      2.00000
     52      -4.4281      2.00000
     53      -4.4032      2.00000
     54      -4.3226      2.00000
     55      -4.3159      2.00000
     56      -4.2418      2.00000
     57      -4.2201      2.00000
     58      -3.9804      2.00000
     59      -3.9007      2.00000
     60      -3.8862      2.00000
     61      -3.7860      2.00000
     62      -3.7164      2.00000
     63      -3.6818      2.00000
     64      -3.6309      2.00000
     65      -3.5824      2.00000
     66      -3.5126      2.00000
     67      -3.4034      2.00000
     68      -3.3865      2.00000
     69      -3.2946      2.00000
     70      -3.2547      2.00000
     71      -3.1871      2.00000
     72      -3.0888      2.00000
     73      -2.9974      2.00000
     74      -2.8904      2.00000
     75      -2.8375      2.00000
     76      -2.6934      2.00000
     77      -2.6933      2.00000
     78      -2.6285      2.00000
     79      -2.5334      2.00000
     80      -2.5324      2.00000
     81      -2.3362      2.00000
     82      -2.0790      2.00301
     83      -1.8068      2.06309
     84      -1.6831      1.69621
     85      -1.2010     -0.01878
     86      -1.1643     -0.01017
     87      -0.8835     -0.00001
     88      -0.7948     -0.00000
     89      -0.5910     -0.00000
     90      -0.5119     -0.00000
     91      -0.4229     -0.00000
     92      -0.1969     -0.00000
     93      -0.0965     -0.00000
     94      -0.0487     -0.00000
     95       0.1940     -0.00000
     96       0.2046     -0.00000
     97       0.2132     -0.00000
     98       0.3756     -0.00000
     99       0.3952     -0.00000
    100       0.5067     -0.00000
    101       0.5675     -0.00000
    102       0.6687     -0.00000
    103       0.8250     -0.00000
    104       0.9172     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4719      2.00000
      2     -16.2207      2.00000
      3     -15.8653      2.00000
      4     -15.6981      2.00000
      5     -15.4289      2.00000
      6     -15.3118      2.00000
      7     -15.1189      2.00000
      8     -14.8439      2.00000
      9     -14.7675      2.00000
     10     -14.5992      2.00000
     11     -14.5386      2.00000
     12     -14.4421      2.00000
     13     -14.3226      2.00000
     14     -14.2474      2.00000
     15     -14.2348      2.00000
     16     -13.7122      2.00000
     17     -13.4468      2.00000
     18     -13.4396      2.00000
     19     -11.3857      2.00000
     20     -11.1464      2.00000
     21     -10.9440      2.00000
     22     -10.6138      2.00000
     23     -10.3847      2.00000
     24     -10.1098      2.00000
     25      -9.8655      2.00000
     26      -9.7460      2.00000
     27      -9.2569      2.00000
     28      -9.0798      2.00000
     29      -9.0214      2.00000
     30      -8.2400      2.00000
     31      -6.9079      2.00000
     32      -6.6789      2.00000
     33      -6.4791      2.00000
     34      -6.4469      2.00000
     35      -6.2936      2.00000
     36      -6.1375      2.00000
     37      -6.0751      2.00000
     38      -5.9211      2.00000
     39      -5.8262      2.00000
     40      -5.6685      2.00000
     41      -5.6065      2.00000
     42      -5.4611      2.00000
     43      -5.4552      2.00000
     44      -5.4139      2.00000
     45      -5.2871      2.00000
     46      -5.1097      2.00000
     47      -5.0780      2.00000
     48      -4.9329      2.00000
     49      -4.9193      2.00000
     50      -4.8234      2.00000
     51      -4.6304      2.00000
     52      -4.5938      2.00000
     53      -4.5297      2.00000
     54      -4.4957      2.00000
     55      -4.4505      2.00000
     56      -4.4244      2.00000
     57      -4.2774      2.00000
     58      -4.1826      2.00000
     59      -4.1300      2.00000
     60      -3.9784      2.00000
     61      -3.9496      2.00000
     62      -3.9112      2.00000
     63      -3.7404      2.00000
     64      -3.7061      2.00000
     65      -3.5940      2.00000
     66      -3.5528      2.00000
     67      -3.4498      2.00000
     68      -3.3857      2.00000
     69      -3.2254      2.00000
     70      -3.1380      2.00000
     71      -3.0920      2.00000
     72      -3.0786      2.00000
     73      -2.9640      2.00000
     74      -2.9083      2.00000
     75      -2.8493      2.00000
     76      -2.7695      2.00000
     77      -2.7573      2.00000
     78      -2.6631      2.00000
     79      -2.5794      2.00000
     80      -2.5438      2.00000
     81      -2.0721      2.00348
     82      -1.9817      2.01848
     83      -1.8170      2.06783
     84      -1.7462      1.96783
     85      -1.0867     -0.00211
     86      -0.7014     -0.00000
     87      -0.6059     -0.00000
     88      -0.4440     -0.00000
     89      -0.3208     -0.00000
     90      -0.2763     -0.00000
     91      -0.1811     -0.00000
     92      -0.1003     -0.00000
     93       0.0418     -0.00000
     94       0.1288     -0.00000
     95       0.1810     -0.00000
     96       0.3111     -0.00000
     97       0.3289     -0.00000
     98       0.4128     -0.00000
     99       0.5580     -0.00000
    100       0.6178     -0.00000
    101       0.6925     -0.00000
    102       0.7971     -0.00000
    103       0.8426     -0.00000
    104       0.9099     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2193      2.00000
      2     -15.9694      2.00000
      3     -15.6296      2.00000
      4     -15.4660      2.00000
      5     -15.1842      2.00000
      6     -15.0975      2.00000
      7     -14.9290      2.00000
      8     -14.6236      2.00000
      9     -14.6050      2.00000
     10     -14.5211      2.00000
     11     -14.4120      2.00000
     12     -14.3330      2.00000
     13     -14.2370      2.00000
     14     -14.2298      2.00000
     15     -14.0539      2.00000
     16     -13.5452      2.00000
     17     -13.4336      2.00000
     18     -13.3192      2.00000
     19     -11.5291      2.00000
     20     -11.2659      2.00000
     21     -10.9960      2.00000
     22     -10.7046      2.00000
     23     -10.4865      2.00000
     24     -10.2780      2.00000
     25     -10.0555      2.00000
     26      -9.8515      2.00000
     27      -9.6763      2.00000
     28      -9.4901      2.00000
     29      -9.2245      2.00000
     30      -8.6589      2.00000
     31      -7.0888      2.00000
     32      -6.9226      2.00000
     33      -6.8466      2.00000
     34      -6.6592      2.00000
     35      -6.5929      2.00000
     36      -6.4579      2.00000
     37      -6.2501      2.00000
     38      -6.1738      2.00000
     39      -6.0792      2.00000
     40      -5.9653      2.00000
     41      -5.9079      2.00000
     42      -5.7895      2.00000
     43      -5.7621      2.00000
     44      -5.7226      2.00000
     45      -5.6332      2.00000
     46      -5.5052      2.00000
     47      -5.3659      2.00000
     48      -5.3162      2.00000
     49      -5.2646      2.00000
     50      -5.1180      2.00000
     51      -5.0928      2.00000
     52      -4.9790      2.00000
     53      -4.8014      2.00000
     54      -4.7405      2.00000
     55      -4.6764      2.00000
     56      -4.5771      2.00000
     57      -4.4808      2.00000
     58      -4.4063      2.00000
     59      -4.2970      2.00000
     60      -4.2441      2.00000
     61      -4.1278      2.00000
     62      -4.0697      2.00000
     63      -4.0046      2.00000
     64      -3.8311      2.00000
     65      -3.6264      2.00000
     66      -3.5669      2.00000
     67      -3.4298      2.00000
     68      -3.4091      2.00000
     69      -3.3994      2.00000
     70      -3.3548      2.00000
     71      -3.1859      2.00000
     72      -3.1177      2.00000
     73      -3.0804      2.00000
     74      -2.9981      2.00000
     75      -2.9709      2.00000
     76      -2.9133      2.00000
     77      -2.8804      2.00000
     78      -2.8195      2.00000
     79      -2.7376      2.00000
     80      -2.4361      2.00000
     81      -2.2536      2.00003
     82      -2.1546      2.00050
     83      -1.9705      2.02189
     84      -1.9295      2.03767
     85      -0.8518     -0.00000
     86      -0.4863     -0.00000
     87      -0.3886     -0.00000
     88      -0.2837     -0.00000
     89      -0.1069     -0.00000
     90      -0.0236     -0.00000
     91       0.0818     -0.00000
     92       0.1888     -0.00000
     93       0.4033     -0.00000
     94       0.4487     -0.00000
     95       0.5630     -0.00000
     96       0.6055     -0.00000
     97       0.6538     -0.00000
     98       0.7401     -0.00000
     99       0.8431     -0.00000
    100       0.8744     -0.00000
    101       0.9346     -0.00000
    102       0.9888     -0.00000
    103       1.0312     -0.00000
    104       1.1763     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8279      2.00000
      2     -15.5805      2.00000
      3     -15.2852      2.00000
      4     -15.1236      2.00000
      5     -14.8584      2.00000
      6     -14.7682      2.00000
      7     -14.6978      2.00000
      8     -14.6179      2.00000
      9     -14.4209      2.00000
     10     -14.3540      2.00000
     11     -14.3099      2.00000
     12     -14.2007      2.00000
     13     -14.1589      2.00000
     14     -14.1364      2.00000
     15     -13.8273      2.00000
     16     -13.5563      2.00000
     17     -13.3251      2.00000
     18     -13.1380      2.00000
     19     -11.6352      2.00000
     20     -11.3662      2.00000
     21     -11.1188      2.00000
     22     -10.9070      2.00000
     23     -10.6203      2.00000
     24     -10.5451      2.00000
     25     -10.4533      2.00000
     26     -10.3141      2.00000
     27     -10.1097      2.00000
     28     -10.0412      2.00000
     29      -9.6012      2.00000
     30      -9.2824      2.00000
     31      -7.4788      2.00000
     32      -7.3845      2.00000
     33      -7.2283      2.00000
     34      -7.0810      2.00000
     35      -6.4915      2.00000
     36      -6.4239      2.00000
     37      -6.3905      2.00000
     38      -6.3433      2.00000
     39      -6.3011      2.00000
     40      -6.2363      2.00000
     41      -6.2003      2.00000
     42      -6.0834      2.00000
     43      -5.9348      2.00000
     44      -5.8157      2.00000
     45      -5.7611      2.00000
     46      -5.6264      2.00000
     47      -5.5857      2.00000
     48      -5.4253      2.00000
     49      -5.3218      2.00000
     50      -5.3121      2.00000
     51      -5.1996      2.00000
     52      -5.0694      2.00000
     53      -4.9834      2.00000
     54      -4.9140      2.00000
     55      -4.8234      2.00000
     56      -4.8019      2.00000
     57      -4.6332      2.00000
     58      -4.6245      2.00000
     59      -4.5578      2.00000
     60      -4.4879      2.00000
     61      -4.3707      2.00000
     62      -4.2403      2.00000
     63      -4.0161      2.00000
     64      -3.9403      2.00000
     65      -3.8924      2.00000
     66      -3.8372      2.00000
     67      -3.7827      2.00000
     68      -3.6514      2.00000
     69      -3.5866      2.00000
     70      -3.5257      2.00000
     71      -3.4583      2.00000
     72      -3.3414      2.00000
     73      -3.2848      2.00000
     74      -3.2271      2.00000
     75      -3.1094      2.00000
     76      -3.0421      2.00000
     77      -2.9766      2.00000
     78      -2.9066      2.00000
     79      -2.8546      2.00000
     80      -2.6694      2.00000
     81      -2.5857      2.00000
     82      -2.2957      2.00001
     83      -2.1864      2.00021
     84      -2.0272      2.00851
     85      -0.5686     -0.00000
     86      -0.3894     -0.00000
     87      -0.2994     -0.00000
     88      -0.2413     -0.00000
     89      -0.0347     -0.00000
     90       0.0003     -0.00000
     91       0.1236     -0.00000
     92       0.2404     -0.00000
     93       0.5273     -0.00000
     94       0.5896     -0.00000
     95       0.6836     -0.00000
     96       0.7609     -0.00000
     97       0.8457     -0.00000
     98       0.8561     -0.00000
     99       0.9091     -0.00000
    100       0.9412     -0.00000
    101       1.0387     -0.00000
    102       1.1413     -0.00000
    103       1.2178     -0.00000
    104       1.3501     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3556      2.00000
      2     -15.1119      2.00000
      3     -14.9365      2.00000
      4     -14.9055      2.00000
      5     -14.7694      2.00000
      6     -14.7247      2.00000
      7     -14.6599      2.00000
      8     -14.5485      2.00000
      9     -14.3208      2.00000
     10     -14.3171      2.00000
     11     -14.2129      2.00000
     12     -14.0692      2.00000
     13     -14.0121      2.00000
     14     -13.9240      2.00000
     15     -13.8340      2.00000
     16     -13.7475      2.00000
     17     -13.1863      2.00000
     18     -12.9814      2.00000
     19     -11.4819      2.00000
     20     -11.2770      2.00000
     21     -11.1708      2.00000
     22     -11.0910      2.00000
     23     -10.9904      2.00000
     24     -10.9662      2.00000
     25     -10.8406      2.00000
     26     -10.7082      2.00000
     27     -10.4211      2.00000
     28     -10.2021      2.00000
     29      -9.9739      2.00000
     30      -9.9001      2.00000
     31      -7.6515      2.00000
     32      -7.6291      2.00000
     33      -7.3552      2.00000
     34      -7.3194      2.00000
     35      -6.5700      2.00000
     36      -6.5418      2.00000
     37      -6.4851      2.00000
     38      -6.3487      2.00000
     39      -6.2835      2.00000
     40      -6.2186      2.00000
     41      -6.1692      2.00000
     42      -6.0500      2.00000
     43      -6.0000      2.00000
     44      -5.8437      2.00000
     45      -5.8238      2.00000
     46      -5.7049      2.00000
     47      -5.5400      2.00000
     48      -5.4750      2.00000
     49      -5.3624      2.00000
     50      -5.2651      2.00000
     51      -5.2016      2.00000
     52      -5.1672      2.00000
     53      -5.0992      2.00000
     54      -5.0451      2.00000
     55      -4.9809      2.00000
     56      -4.9271      2.00000
     57      -4.8469      2.00000
     58      -4.7799      2.00000
     59      -4.7059      2.00000
     60      -4.5721      2.00000
     61      -4.5326      2.00000
     62      -4.3953      2.00000
     63      -4.2435      2.00000
     64      -4.1641      2.00000
     65      -3.9812      2.00000
     66      -3.9459      2.00000
     67      -3.8498      2.00000
     68      -3.7843      2.00000
     69      -3.7271      2.00000
     70      -3.6423      2.00000
     71      -3.6276      2.00000
     72      -3.5988      2.00000
     73      -3.5419      2.00000
     74      -3.4719      2.00000
     75      -3.1495      2.00000
     76      -3.0600      2.00000
     77      -2.9588      2.00000
     78      -2.9307      2.00000
     79      -2.8969      2.00000
     80      -2.8762      2.00000
     81      -2.7481      2.00000
     82      -2.5894      2.00000
     83      -2.1769      2.00027
     84      -2.0258      2.00874
     85      -0.4292     -0.00000
     86      -0.2831     -0.00000
     87      -0.2041     -0.00000
     88      -0.0580     -0.00000
     89       0.0113     -0.00000
     90       0.1946     -0.00000
     91       0.2411     -0.00000
     92       0.2981     -0.00000
     93       0.4861     -0.00000
     94       0.5739     -0.00000
     95       0.6470     -0.00000
     96       0.7087     -0.00000
     97       0.7338     -0.00000
     98       0.8266     -0.00000
     99       0.8779     -0.00000
    100       0.8812     -0.00000
    101       0.9979     -0.00000
    102       1.0713     -0.00000
    103       1.1665     -0.00000
    104       1.2094     -0.00000


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


 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
 42.408 -71.820  -0.000  -0.024  -0.057  -0.000  -0.038  -0.092
-71.820 124.128   0.000   0.040   0.095   0.000   0.064   0.153
 -0.000   0.000   9.657   0.000   0.000  15.389   0.000   0.000
 -0.024   0.040   0.000   9.655  -0.002   0.000  15.386  -0.003
 -0.057   0.095   0.000  -0.002   9.652   0.000  -0.003  15.381
 -0.000   0.000  15.389   0.000   0.000  24.532   0.000   0.000
 -0.038   0.064   0.000  15.386  -0.003   0.000  24.528  -0.005
 -0.092   0.153   0.000  -0.003  15.381   0.000  -0.005  24.520
  0.000  -0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.001   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.110   0.252   0.000  -0.025  -0.061   0.000   0.000  -0.000   0.025   0.010
 -0.023   0.013   0.000  -0.045  -0.099   0.000   0.013   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.441   0.000   0.000  -0.720   0.000   0.000  -0.072   0.017   0.000   0.000   0.000
  0.110  -0.045   0.000   2.678   0.348   0.000  -0.812  -0.116   0.000   0.000  -0.040  -0.138  -0.069
  0.252  -0.099   0.000   0.348   2.853   0.000  -0.115  -0.827   0.000   0.000   0.015  -0.108  -0.094
  0.000   0.000  -0.720   0.000   0.000   0.233   0.000   0.000   0.021  -0.005   0.000   0.000   0.000
 -0.025   0.013   0.000  -0.812  -0.115   0.000   0.269   0.044   0.000   0.000   0.012   0.043   0.021
 -0.061   0.026   0.000  -0.116  -0.827   0.000   0.044   0.269   0.000   0.000  -0.004   0.036   0.030
  0.000   0.000  -0.072   0.000   0.000   0.021   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.017   0.000   0.000  -0.005   0.000   0.000  -0.016   0.034   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.040   0.015   0.000   0.012  -0.004   0.000   0.000   0.011   0.002   0.000
  0.025  -0.005   0.000  -0.138  -0.108   0.000   0.043   0.036   0.000   0.000   0.002   0.033   0.015
  0.010  -0.003   0.000  -0.069  -0.094   0.000   0.021   0.030   0.000   0.000   0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0983: real time      0.0984
    FORLOC:  cpu time      0.0037: real time      0.0037
    FORNL :  cpu time      0.4834: real time      0.4835
    STRESS:  cpu time      0.9260: real time      0.9323
    FORCOR:  cpu time      0.0351: real time      0.0351
    FORHAR:  cpu time      0.0113: real time      0.0113
    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    22.18944    22.18944    22.18944
  Ewald   15306.51258 19463.23054-19721.55814    -0.00000    -0.00000   147.34156
  Hartree 16948.01160 20585.20421-16435.23061     0.00000    -0.00000   284.21872
  E(xc)    -614.36543  -613.36845  -618.54473    -0.00000     0.00000    -1.73865
  Local  -35273.08129-43047.74818 33118.35561     0.00000     0.00000  -440.60717
  n-local  2287.27152  2289.30621  2310.75825     0.00000    -0.00000     9.24820
  augment  -522.27378  -519.63879  -527.74841     0.00000     0.00000    -2.68595
  Kinetic  1845.26922  1816.80678  1849.65203     0.00000     0.00000     4.14177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.46613    -4.01824    -2.12656     0.00000     0.00000    -0.08153
  in kB      -0.31840    -2.74476    -1.45260     0.00000     0.00000    -0.05569
  external pressure =       -1.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.350E+02 0.280E-12 -.194E+03   0.441E+02 0.103E-13 0.198E+03   -.912E+01 -.810E-25 -.392E+01   0.274E-02 0.142E-13 0.548E-02
   -.534E+02 -.100E-11 0.902E+02   0.554E+02 0.871E-14 -.100E+03   -.193E+01 -.315E-24 0.103E+02   0.388E-02 -.183E-13 -.283E-02
   0.820E+02 0.161E-12 0.345E+03   -.801E+02 -.648E-14 -.356E+03   -.225E+01 0.712E-25 0.108E+02   0.464E-03 0.249E-16 -.216E-02
   0.178E+02 0.833E-12 0.181E+03   -.270E+02 -.155E-14 -.185E+03   0.916E+01 -.125E-25 0.377E+01   0.720E-02 -.676E-14 -.303E-04
   -.753E+02 0.255E-12 -.331E+03   0.727E+02 0.545E-14 0.342E+03   0.262E+01 -.331E-26 -.104E+02   0.738E-03 0.218E-13 0.479E-03
   0.606E+02 0.158E-12 -.925E+02   -.626E+02 -.874E-14 0.103E+03   0.218E+01 -.117E-26 -.108E+02   0.157E-02 -.754E-16 -.171E-02
   0.172E+03 -.366E-13 -.214E+03   -.175E+03 -.691E-14 0.202E+03   0.348E+01 0.333E-25 0.117E+02   0.957E-02 0.132E-13 0.735E-02
   -.151E+02 0.131E-12 -.351E+03   0.228E+02 -.307E-14 0.360E+03   -.776E+01 -.682E-25 -.939E+01   -.140E-02 0.309E-13 -.660E-02
   0.479E+02 -.207E-12 0.176E+02   -.397E+02 -.256E-14 -.975E+01   -.847E+01 0.676E-26 -.756E+01   -.136E-02 0.751E-15 -.725E-03
   -.186E+03 -.161E-14 0.199E+03   0.190E+03 -.110E-13 -.189E+03   -.403E+01 -.218E-24 -.114E+02   -.211E-03 -.925E-14 -.231E-03
   -.281E+02 0.186E-11 -.155E+02   0.193E+02 0.317E-14 0.813E+01   0.878E+01 0.288E-25 0.732E+01   -.495E-02 -.169E-13 0.979E-03
   0.853E+01 -.158E-12 0.363E+03   -.149E+02 -.635E-14 -.373E+03   0.701E+01 -.337E-24 0.968E+01   0.230E-02 -.105E-13 -.143E-02
   0.216E+03 -.299E-13 -.433E+03   -.218E+03 -.195E-14 0.438E+03   0.218E+01 -.131E-24 -.481E+01   0.304E-01 -.292E-13 0.157E-01
   0.130E+03 0.173E-15 -.312E+02   -.133E+03 0.764E-14 0.299E+02   0.388E+01 -.370E-24 0.129E+01   0.137E-01 -.352E-14 0.488E-02
   0.553E+02 0.109E-11 -.390E+03   -.603E+02 -.133E-14 0.389E+03   0.504E+01 -.286E-24 0.262E+00   -.250E-01 -.126E-12 -.895E-02
   0.177E+03 -.646E-12 0.219E+03   -.182E+03 -.711E-17 -.221E+03   0.481E+01 0.270E-24 0.232E+01   -.529E-02 -.759E-14 -.119E-02
   -.398E+02 0.122E-11 -.393E+03   0.389E+02 0.283E-14 0.397E+03   0.846E+00 0.312E-24 -.400E+01   -.329E-02 -.301E-12 -.729E-03
   0.753E+02 -.120E-11 -.830E+02   -.762E+02 0.630E-15 0.867E+02   0.976E+00 0.381E-26 -.395E+01   0.230E-03 0.215E-14 -.194E-02
   -.221E+03 -.534E-12 0.433E+03   0.222E+03 0.971E-14 -.438E+03   -.148E+01 -.199E-24 0.560E+01   -.430E-03 0.183E-13 0.206E-02
   -.146E+03 -.863E-13 0.122E+02   0.150E+03 -.447E-14 -.110E+02   -.372E+01 -.898E-25 -.114E+01   0.123E-01 -.268E-13 0.214E-02
   -.161E+03 0.219E-13 -.220E+03   0.165E+03 -.790E-14 0.223E+03   -.464E+01 -.243E-24 -.261E+01   0.249E-02 0.628E-14 0.125E-01
   -.545E+02 0.594E-13 0.390E+03   0.593E+02 0.109E-13 -.390E+03   -.530E+01 0.194E-25 -.968E+00   0.488E-02 0.297E-13 -.120E-02
   -.628E+02 0.272E-13 0.972E+02   0.636E+02 -.526E-14 -.101E+03   -.816E+00 -.678E-25 0.402E+01   -.100E-01 0.307E-13 -.552E-02
   0.406E+02 0.389E-13 0.397E+03   -.395E+02 0.473E-14 -.400E+03   -.110E+01 0.321E-26 0.388E+01   0.106E-02 0.322E-14 -.271E-02
   -.176E+03 0.303E-12 -.394E+03   0.179E+03 -.219E-14 0.397E+03   -.346E+01 0.195E-25 -.317E+01   -.105E-01 0.107E-12 0.670E-02
   0.368E+02 0.158E-12 -.244E+02   -.332E+02 0.511E-14 0.276E+02   -.369E+01 0.176E-25 -.328E+01   0.318E-02 0.672E-14 -.141E-02
   -.646E+02 0.200E-12 0.434E+03   0.639E+02 -.626E-14 -.438E+03   0.872E+00 0.526E-24 0.489E+01   0.765E-02 0.113E-12 0.166E-02
   -.338E+02 0.379E-13 0.278E+02   0.305E+02 -.320E-14 -.312E+02   0.337E+01 -.515E-25 0.342E+01   -.138E-01 -.933E-14 0.211E-02
   0.190E+03 0.101E-12 0.402E+03   -.193E+03 0.338E-14 -.405E+03   0.364E+01 -.197E-24 0.301E+01   -.389E-03 -.186E-14 -.249E-02
   0.436E+02 -.496E-12 -.442E+03   -.426E+02 0.761E-15 0.447E+03   -.109E+01 0.136E-24 -.473E+01   0.148E-01 -.124E-13 0.109E-01
 -----------------------------------------------------------------------------------------------
   -.226E-01 0.255E-11 -.110E+00   -.497E-13 -.586E-14 -.171E-12   -.181E-01 -.122E-23 0.773E-01   0.425E-01 -.180E-12 0.311E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.55375      0.00000      6.00054         0.039106      0.000000     -0.000881
     14.04277      1.92970      5.71828         0.014771      0.000000      0.015486
     23.95766      1.92970      0.31466        -0.308285      0.000000      0.317900
      6.74924      1.92970      2.66556        -0.051650     -0.000000     -0.010612
     16.43876     -0.00000      8.20640        -0.005679      0.000000      0.005449
      0.46960      0.00000      2.95473         0.143286      0.000000     -0.255665
      4.03758      1.92970      6.59628        -0.012598      0.000000     -0.023290
     11.64881     -0.00000      8.35560         0.002998      0.000000     -0.014816
     21.58880      0.00000      2.99462        -0.294003      0.000000      0.280145
     10.28747      0.00000      2.14245        -0.057134      0.000000     -0.753715
     18.82697      1.92970      5.54585        -0.007492     -0.000000     -0.002887
      2.83872      1.92970      0.27477         0.623681     -0.000000      0.322763
      3.29671     -0.00000      8.04741        -0.027600      0.000000     -0.010633
      5.64101      0.00000      4.46312         0.002123      0.000000      0.006503
     10.02836      1.92970      8.16063        -0.004715      0.000000      0.009956
     19.93103      1.92970      2.66013         0.183336      0.000000     -0.045046
     14.28248      1.92970      8.14321        -0.001215     -0.000000     -0.004828
     24.11857      1.92970      2.79232         0.068213     -0.000000     -0.224733
     10.91180      1.92970      0.57055        -0.025434      0.000000      0.611185
      8.66606      1.92970      4.20776         0.012653      0.000000      0.038257
     20.44444      0.00000      5.94252        -0.006206      0.000000     -0.017430
      4.49623      0.00000      0.60926        -0.511270      0.000000     -0.257166
     16.17736      0.00000      5.76649         0.004501      0.000000      0.001704
      0.30895      0.00000      0.47684        -0.048671      0.000000      0.264690
     18.27634      1.92970      8.06331         0.007180     -0.000000      0.036259
      2.34131      1.92970      2.75597        -0.100033      0.000000     -0.044507
      7.93714      0.00000      1.20531         0.171421     -0.000000      0.169817
     12.15915      0.00000      5.88912         0.027920      0.000000     -0.029444
     22.08595      0.00000      0.51342         0.156003      0.000000     -0.384279
      6.37782      1.92970      7.48927         0.004793     -0.000000     -0.000177
 -----------------------------------------------------------------------------------
    total drift:                                0.001823      0.000000     -0.001900


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.24910008 eV

  energy  without entropy=     -130.26725934  energy(sigma->0) =     -130.25515317
 
 d Force = 0.7800009E-03[ 0.526E-03, 0.103E-02]  d Energy = 0.7354516E-03 0.445E-04
 d Force =-0.2681765E+01[-0.269E+01,-0.267E+01]  d Ewald  =-0.2681767E+01 0.158E-05


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


    POTLOK:  cpu time      0.0360: real time      0.0360


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


 stress matrix after NEB project (eV)
     -0.46613      0.00000     -0.08153
      0.00000     -4.01824      0.00000
     -0.08153      0.00000     -2.12656
  FORCES: max atom, RMS     0.040576    0.017452
  FORCE total and by dimension    0.095586    0.039106
  Stress total and by dimension    4.571552    4.018239
 Conjugate gradient step on ions:
 trial-energy change:   -0.000735  1 .order   -0.000780   -0.001034   -0.000526
  (g-gl).g = 0.820E-03      g.g   = 0.713E-03  gl.gl    = 0.172E-02
 g(Force)  = 0.713E-03   g(Stress)= 0.000E+00 ortho     =-0.102E-03
 gamma     =   0.47581
 trial     =   1.55548
 opt step  =   3.16977  (harmonic =   3.16977) maximal distance =0.01133679
 next E    =  -130.249418   (d E  =  -0.00105)


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


    WAVPRE:  cpu time      0.0101: real time      0.0204
    FEWALD:  cpu time      0.0006: real time      0.0006
    ORTHCH:  cpu time      0.1448: real time      0.1449
     LOOP+:  cpu time     11.3419: real time     11.4239


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


    POTLOK:  cpu time      0.0337: real time      0.0337
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6483: real time      1.6491
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0980: real time      0.0982
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7835: real time      1.7845

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.1201303E-02  (-0.2430517E-01)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6671997 magnetization 

 Broyden mixing:
  rms(total) = 0.26058E-01    rms(broyden)= 0.26057E-01
  rms(prec ) = 0.26407E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.00593340
  -Hartree energ DENC   =    -21100.66139071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.48426358
  PAW double counting   =     12708.47057859   -12006.04291086
  entropy T*S    EENTRO =         0.01811181
  eigenvalues    EBANDS =     -1257.90865443
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24790345 eV

  energy without entropy =     -130.26601525  energy(sigma->0) =     -130.25394071


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




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


    POTLOK:  cpu time      0.0440: real time      0.0444
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9891: real time      1.9900
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0973: real time      0.0973
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.1339: real time      2.1353

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1501575E-02  (-0.1864371E-02)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6667117 magnetization 

 Broyden mixing:
  rms(total) = 0.13091E-01    rms(broyden)= 0.13089E-01
  rms(prec ) = 0.13317E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7116
  0.7116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.00593340
  -Hartree energ DENC   =    -21100.67359757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.48300197
  PAW double counting   =     12711.97434225   -12009.54781811
  entropy T*S    EENTRO =         0.01819627
  eigenvalues    EBANDS =     -1257.89815163
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24940502 eV

  energy without entropy =     -130.26760129  energy(sigma->0) =     -130.25547044


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0352: real time      0.0466
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      1.8830: real time      1.8851
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0966: real time      0.0966
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0186: real time      2.0320

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.3678972E-04  (-0.6158661E-04)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6666356 magnetization 

 Broyden mixing:
  rms(total) = 0.80224E-02    rms(broyden)= 0.80224E-02
  rms(prec ) = 0.81776E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  0.7956  0.7956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.00593340
  -Hartree energ DENC   =    -21100.67225431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.48401886
  PAW double counting   =     12711.82602640   -12009.39981778
  entropy T*S    EENTRO =         0.01815396
  eigenvalues    EBANDS =     -1257.89808337
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24936823 eV

  energy without entropy =     -130.26752219  energy(sigma->0) =     -130.25541955


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0356: real time      0.0448
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      2.0434: real time      2.0459
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0968: real time      0.0968
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1795: real time      2.1912

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.2543404E-04  (-0.1157446E-04)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6666070 magnetization 

 Broyden mixing:
  rms(total) = 0.53031E-02    rms(broyden)= 0.53031E-02
  rms(prec ) = 0.53703E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0548
  0.8059  1.1792  1.1792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.00593340
  -Hartree energ DENC   =    -21100.67174271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.48416085
  PAW double counting   =     12712.24000959   -12009.81417735
  entropy T*S    EENTRO =         0.01813235
  eigenvalues    EBANDS =     -1257.89802956
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24934280 eV

  energy without entropy =     -130.26747514  energy(sigma->0) =     -130.25538691


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0448: real time      0.0452
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.4707: real time      1.4908
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5182: real time      1.5387

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.4403180E-05  (-0.2475234E-05)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6666070 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.00593340
  -Hartree energ DENC   =    -21100.67065699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.48370060
  PAW double counting   =     12712.85918575   -12010.43398579
  entropy T*S    EENTRO =         0.01811653
  eigenvalues    EBANDS =     -1257.89892304
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24933839 eV

  energy without entropy =     -130.26745493  energy(sigma->0) =     -130.25537724


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5919       2 -95.4206       3 -95.6581       4 -94.5698       5 -95.3786
       6 -95.6606       7 -94.4571       8 -95.2674       9 -95.4281      10 -94.4754
      11 -95.3759      12 -95.4464      13 -92.2478      14 -92.5416      15 -93.0729
      16 -93.3493      17 -93.3292      18 -93.6598      19 -92.1501      20 -92.5811
      21 -93.3112      22 -93.1644      23 -93.4027      24 -93.6813      25 -93.4185
      26 -93.6908      27 -92.6823      28 -93.5130      29 -93.5640      30 -92.6927
 
 
 
 E-fermi :  -1.5935     XC(G=0):  -3.5740     alpha+bet : -3.4022

 Fermi energy:        -1.5935394761

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5577      2.00000
      2     -16.3143      2.00000
      3     -15.9478      2.00000
      4     -15.7802      2.00000
      5     -15.5182      2.00000
      6     -15.3903      2.00000
      7     -15.1900      2.00000
      8     -14.9208      2.00000
      9     -14.8319      2.00000
     10     -14.6624      2.00000
     11     -14.5595      2.00000
     12     -14.4812      2.00000
     13     -14.3598      2.00000
     14     -14.3209      2.00000
     15     -14.2521      2.00000
     16     -13.7806      2.00000
     17     -13.4897      2.00000
     18     -13.4569      2.00000
     19     -11.3307      2.00000
     20     -11.1057      2.00000
     21     -10.9376      2.00000
     22     -10.5968      2.00000
     23     -10.3484      2.00000
     24     -10.0644      2.00000
     25      -9.8257      2.00000
     26      -9.7106      2.00000
     27      -9.1216      2.00000
     28      -8.9779      2.00000
     29      -8.9376      2.00000
     30      -8.1034      2.00000
     31      -6.9697      2.00000
     32      -6.7377      2.00000
     33      -6.4899      2.00000
     34      -6.2526      2.00000
     35      -6.1356      2.00000
     36      -6.0327      2.00000
     37      -5.9265      2.00000
     38      -5.7358      2.00000
     39      -5.5202      2.00000
     40      -5.4744      2.00000
     41      -5.4224      2.00000
     42      -5.3020      2.00000
     43      -5.2132      2.00000
     44      -5.1307      2.00000
     45      -5.0555      2.00000
     46      -4.9006      2.00000
     47      -4.8485      2.00000
     48      -4.7076      2.00000
     49      -4.6801      2.00000
     50      -4.6424      2.00000
     51      -4.5461      2.00000
     52      -4.4279      2.00000
     53      -4.4021      2.00000
     54      -4.3222      2.00000
     55      -4.3140      2.00000
     56      -4.2403      2.00000
     57      -4.2220      2.00000
     58      -3.9798      2.00000
     59      -3.9010      2.00000
     60      -3.8888      2.00000
     61      -3.7888      2.00000
     62      -3.7154      2.00000
     63      -3.6808      2.00000
     64      -3.6300      2.00000
     65      -3.5826      2.00000
     66      -3.5168      2.00000
     67      -3.4029      2.00000
     68      -3.3881      2.00000
     69      -3.3013      2.00000
     70      -3.2533      2.00000
     71      -3.1867      2.00000
     72      -3.0887      2.00000
     73      -2.9970      2.00000
     74      -2.8908      2.00000
     75      -2.8372      2.00000
     76      -2.6943      2.00000
     77      -2.6932      2.00000
     78      -2.6282      2.00000
     79      -2.5333      2.00000
     80      -2.5313      2.00000
     81      -2.3368      2.00000
     82      -2.0781      2.00325
     83      -1.8106      2.06371
     84      -1.6857      1.69590
     85      -1.2003     -0.01780
     86      -1.1638     -0.00960
     87      -0.8821     -0.00001
     88      -0.7934     -0.00000
     89      -0.5896     -0.00000
     90      -0.5100     -0.00000
     91      -0.4219     -0.00000
     92      -0.1955     -0.00000
     93      -0.0960     -0.00000
     94      -0.0497     -0.00000
     95       0.1950     -0.00000
     96       0.2077     -0.00000
     97       0.2136     -0.00000
     98       0.3751     -0.00000
     99       0.3918     -0.00000
    100       0.5087     -0.00000
    101       0.5668     -0.00000
    102       0.6659     -0.00000
    103       0.8257     -0.00000
    104       0.9186     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4709      2.00000
      2     -16.2279      2.00000
      3     -15.8651      2.00000
      4     -15.6990      2.00000
      5     -15.4331      2.00000
      6     -15.3138      2.00000
      7     -15.1196      2.00000
      8     -14.8425      2.00000
      9     -14.7670      2.00000
     10     -14.5981      2.00000
     11     -14.5377      2.00000
     12     -14.4412      2.00000
     13     -14.3230      2.00000
     14     -14.2490      2.00000
     15     -14.2414      2.00000
     16     -13.7146      2.00000
     17     -13.4487      2.00000
     18     -13.4410      2.00000
     19     -11.3848      2.00000
     20     -11.1492      2.00000
     21     -10.9438      2.00000
     22     -10.6139      2.00000
     23     -10.3848      2.00000
     24     -10.1090      2.00000
     25      -9.8635      2.00000
     26      -9.7460      2.00000
     27      -9.2559      2.00000
     28      -9.0782      2.00000
     29      -9.0243      2.00000
     30      -8.2398      2.00000
     31      -6.9079      2.00000
     32      -6.6831      2.00000
     33      -6.4784      2.00000
     34      -6.4469      2.00000
     35      -6.2984      2.00000
     36      -6.1371      2.00000
     37      -6.0748      2.00000
     38      -5.9222      2.00000
     39      -5.8306      2.00000
     40      -5.6697      2.00000
     41      -5.6075      2.00000
     42      -5.4607      2.00000
     43      -5.4568      2.00000
     44      -5.4145      2.00000
     45      -5.2865      2.00000
     46      -5.1091      2.00000
     47      -5.0793      2.00000
     48      -4.9356      2.00000
     49      -4.9196      2.00000
     50      -4.8225      2.00000
     51      -4.6289      2.00000
     52      -4.5933      2.00000
     53      -4.5294      2.00000
     54      -4.4955      2.00000
     55      -4.4501      2.00000
     56      -4.4250      2.00000
     57      -4.2805      2.00000
     58      -4.1829      2.00000
     59      -4.1303      2.00000
     60      -3.9790      2.00000
     61      -3.9516      2.00000
     62      -3.9157      2.00000
     63      -3.7399      2.00000
     64      -3.7066      2.00000
     65      -3.5948      2.00000
     66      -3.5550      2.00000
     67      -3.4508      2.00000
     68      -3.3847      2.00000
     69      -3.2265      2.00000
     70      -3.1382      2.00000
     71      -3.0921      2.00000
     72      -3.0774      2.00000
     73      -2.9631      2.00000
     74      -2.9084      2.00000
     75      -2.8497      2.00000
     76      -2.7698      2.00000
     77      -2.7564      2.00000
     78      -2.6626      2.00000
     79      -2.5786      2.00000
     80      -2.5436      2.00000
     81      -2.0737      2.00357
     82      -1.9820      2.01919
     83      -1.8210      2.06825
     84      -1.7480      1.96525
     85      -1.0859     -0.00195
     86      -0.7009     -0.00000
     87      -0.6055     -0.00000
     88      -0.4429     -0.00000
     89      -0.3182     -0.00000
     90      -0.2758     -0.00000
     91      -0.1796     -0.00000
     92      -0.0995     -0.00000
     93       0.0413     -0.00000
     94       0.1292     -0.00000
     95       0.1819     -0.00000
     96       0.3110     -0.00000
     97       0.3323     -0.00000
     98       0.4135     -0.00000
     99       0.5581     -0.00000
    100       0.6176     -0.00000
    101       0.6934     -0.00000
    102       0.7985     -0.00000
    103       0.8430     -0.00000
    104       0.9096     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2184      2.00000
      2     -15.9766      2.00000
      3     -15.6292      2.00000
      4     -15.4670      2.00000
      5     -15.1880      2.00000
      6     -15.0997      2.00000
      7     -14.9302      2.00000
      8     -14.6223      2.00000
      9     -14.6047      2.00000
     10     -14.5204      2.00000
     11     -14.4115      2.00000
     12     -14.3325      2.00000
     13     -14.2385      2.00000
     14     -14.2340      2.00000
     15     -14.0554      2.00000
     16     -13.5480      2.00000
     17     -13.4353      2.00000
     18     -13.3213      2.00000
     19     -11.5282      2.00000
     20     -11.2684      2.00000
     21     -10.9957      2.00000
     22     -10.7043      2.00000
     23     -10.4863      2.00000
     24     -10.2772      2.00000
     25     -10.0541      2.00000
     26      -9.8514      2.00000
     27      -9.6753      2.00000
     28      -9.4893      2.00000
     29      -9.2270      2.00000
     30      -8.6582      2.00000
     31      -7.0881      2.00000
     32      -6.9261      2.00000
     33      -6.8469      2.00000
     34      -6.6589      2.00000
     35      -6.5991      2.00000
     36      -6.4613      2.00000
     37      -6.2513      2.00000
     38      -6.1733      2.00000
     39      -6.0800      2.00000
     40      -5.9656      2.00000
     41      -5.9079      2.00000
     42      -5.7907      2.00000
     43      -5.7627      2.00000
     44      -5.7221      2.00000
     45      -5.6345      2.00000
     46      -5.5058      2.00000
     47      -5.3646      2.00000
     48      -5.3154      2.00000
     49      -5.2651      2.00000
     50      -5.1190      2.00000
     51      -5.0934      2.00000
     52      -4.9792      2.00000
     53      -4.8030      2.00000
     54      -4.7420      2.00000
     55      -4.6768      2.00000
     56      -4.5768      2.00000
     57      -4.4804      2.00000
     58      -4.4085      2.00000
     59      -4.2987      2.00000
     60      -4.2463      2.00000
     61      -4.1298      2.00000
     62      -4.0723      2.00000
     63      -4.0044      2.00000
     64      -3.8335      2.00000
     65      -3.6252      2.00000
     66      -3.5646      2.00000
     67      -3.4291      2.00000
     68      -3.4102      2.00000
     69      -3.3986      2.00000
     70      -3.3548      2.00000
     71      -3.1869      2.00000
     72      -3.1165      2.00000
     73      -3.0813      2.00000
     74      -2.9971      2.00000
     75      -2.9692      2.00000
     76      -2.9138      2.00000
     77      -2.8806      2.00000
     78      -2.8199      2.00000
     79      -2.7355      2.00000
     80      -2.4389      2.00000
     81      -2.2541      2.00003
     82      -2.1560      2.00051
     83      -1.9715      2.02246
     84      -1.9332      2.03725
     85      -0.8510     -0.00000
     86      -0.4852     -0.00000
     87      -0.3880     -0.00000
     88      -0.2827     -0.00000
     89      -0.1046     -0.00000
     90      -0.0214     -0.00000
     91       0.0832     -0.00000
     92       0.1894     -0.00000
     93       0.4049     -0.00000
     94       0.4502     -0.00000
     95       0.5641     -0.00000
     96       0.6072     -0.00000
     97       0.6544     -0.00000
     98       0.7402     -0.00000
     99       0.8454     -0.00000
    100       0.8738     -0.00000
    101       0.9348     -0.00000
    102       0.9887     -0.00000
    103       1.0318     -0.00000
    104       1.1764     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8270      2.00000
      2     -15.5877      2.00000
      3     -15.2845      2.00000
      4     -15.1249      2.00000
      5     -14.8592      2.00000
      6     -14.7725      2.00000
      7     -14.6999      2.00000
      8     -14.6171      2.00000
      9     -14.4224      2.00000
     10     -14.3613      2.00000
     11     -14.3082      2.00000
     12     -14.2014      2.00000
     13     -14.1575      2.00000
     14     -14.1335      2.00000
     15     -13.8286      2.00000
     16     -13.5610      2.00000
     17     -13.3252      2.00000
     18     -13.1410      2.00000
     19     -11.6344      2.00000
     20     -11.3682      2.00000
     21     -11.1184      2.00000
     22     -10.9062      2.00000
     23     -10.6194      2.00000
     24     -10.5442      2.00000
     25     -10.4525      2.00000
     26     -10.3130      2.00000
     27     -10.1098      2.00000
     28     -10.0415      2.00000
     29      -9.6029      2.00000
     30      -9.2810      2.00000
     31      -7.4780      2.00000
     32      -7.3838      2.00000
     33      -7.2333      2.00000
     34      -7.0890      2.00000
     35      -6.4918      2.00000
     36      -6.4251      2.00000
     37      -6.3917      2.00000
     38      -6.3431      2.00000
     39      -6.3028      2.00000
     40      -6.2372      2.00000
     41      -6.2001      2.00000
     42      -6.0849      2.00000
     43      -5.9344      2.00000
     44      -5.8161      2.00000
     45      -5.7609      2.00000
     46      -5.6250      2.00000
     47      -5.5853      2.00000
     48      -5.4269      2.00000
     49      -5.3226      2.00000
     50      -5.3126      2.00000
     51      -5.2014      2.00000
     52      -5.0697      2.00000
     53      -4.9845      2.00000
     54      -4.9139      2.00000
     55      -4.8245      2.00000
     56      -4.8016      2.00000
     57      -4.6329      2.00000
     58      -4.6272      2.00000
     59      -4.5599      2.00000
     60      -4.4894      2.00000
     61      -4.3715      2.00000
     62      -4.2422      2.00000
     63      -4.0172      2.00000
     64      -3.9406      2.00000
     65      -3.8926      2.00000
     66      -3.8370      2.00000
     67      -3.7824      2.00000
     68      -3.6511      2.00000
     69      -3.5867      2.00000
     70      -3.5265      2.00000
     71      -3.4577      2.00000
     72      -3.3416      2.00000
     73      -3.2843      2.00000
     74      -3.2275      2.00000
     75      -3.1085      2.00000
     76      -3.0412      2.00000
     77      -2.9760      2.00000
     78      -2.9047      2.00000
     79      -2.8547      2.00000
     80      -2.6696      2.00000
     81      -2.5880      2.00000
     82      -2.2988      2.00001
     83      -2.1860      2.00023
     84      -2.0304      2.00844
     85      -0.5679     -0.00000
     86      -0.3888     -0.00000
     87      -0.2983     -0.00000
     88      -0.2391     -0.00000
     89      -0.0317     -0.00000
     90       0.0018     -0.00000
     91       0.1264     -0.00000
     92       0.2436     -0.00000
     93       0.5287     -0.00000
     94       0.5896     -0.00000
     95       0.6864     -0.00000
     96       0.7614     -0.00000
     97       0.8461     -0.00000
     98       0.8542     -0.00000
     99       0.9100     -0.00000
    100       0.9409     -0.00000
    101       1.0362     -0.00000
    102       1.1427     -0.00000
    103       1.2176     -0.00000
    104       1.3546     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3546      2.00000
      2     -15.1191      2.00000
      3     -14.9356      2.00000
      4     -14.9046      2.00000
      5     -14.7699      2.00000
      6     -14.7237      2.00000
      7     -14.6677      2.00000
      8     -14.5531      2.00000
      9     -14.3242      2.00000
     10     -14.3192      2.00000
     11     -14.2148      2.00000
     12     -14.0665      2.00000
     13     -14.0090      2.00000
     14     -13.9222      2.00000
     15     -13.8401      2.00000
     16     -13.7490      2.00000
     17     -13.1861      2.00000
     18     -12.9848      2.00000
     19     -11.4810      2.00000
     20     -11.2787      2.00000
     21     -11.1696      2.00000
     22     -11.0896      2.00000
     23     -10.9895      2.00000
     24     -10.9652      2.00000
     25     -10.8405      2.00000
     26     -10.7087      2.00000
     27     -10.4204      2.00000
     28     -10.2034      2.00000
     29      -9.9744      2.00000
     30      -9.8976      2.00000
     31      -7.6506      2.00000
     32      -7.6281      2.00000
     33      -7.3616      2.00000
     34      -7.3275      2.00000
     35      -6.5731      2.00000
     36      -6.5442      2.00000
     37      -6.4846      2.00000
     38      -6.3484      2.00000
     39      -6.2846      2.00000
     40      -6.2187      2.00000
     41      -6.1680      2.00000
     42      -6.0499      2.00000
     43      -6.0001      2.00000
     44      -5.8447      2.00000
     45      -5.8236      2.00000
     46      -5.7042      2.00000
     47      -5.5396      2.00000
     48      -5.4753      2.00000
     49      -5.3619      2.00000
     50      -5.2659      2.00000
     51      -5.2016      2.00000
     52      -5.1676      2.00000
     53      -5.0994      2.00000
     54      -5.0484      2.00000
     55      -4.9820      2.00000
     56      -4.9280      2.00000
     57      -4.8498      2.00000
     58      -4.7801      2.00000
     59      -4.7070      2.00000
     60      -4.5737      2.00000
     61      -4.5330      2.00000
     62      -4.3973      2.00000
     63      -4.2427      2.00000
     64      -4.1653      2.00000
     65      -3.9810      2.00000
     66      -3.9469      2.00000
     67      -3.8497      2.00000
     68      -3.7847      2.00000
     69      -3.7271      2.00000
     70      -3.6422      2.00000
     71      -3.6270      2.00000
     72      -3.5991      2.00000
     73      -3.5422      2.00000
     74      -3.4709      2.00000
     75      -3.1494      2.00000
     76      -3.0590      2.00000
     77      -2.9572      2.00000
     78      -2.9305      2.00000
     79      -2.8978      2.00000
     80      -2.8769      2.00000
     81      -2.7495      2.00000
     82      -2.5914      2.00000
     83      -2.1774      2.00029
     84      -2.0284      2.00874
     85      -0.4284     -0.00000
     86      -0.2822     -0.00000
     87      -0.2026     -0.00000
     88      -0.0571     -0.00000
     89       0.0148     -0.00000
     90       0.1969     -0.00000
     91       0.2439     -0.00000
     92       0.2994     -0.00000
     93       0.4883     -0.00000
     94       0.5748     -0.00000
     95       0.6479     -0.00000
     96       0.7090     -0.00000
     97       0.7359     -0.00000
     98       0.8293     -0.00000
     99       0.8801     -0.00000
    100       0.8808     -0.00000
    101       0.9990     -0.00000
    102       1.0710     -0.00000
    103       1.1651     -0.00000
    104       1.2068     -0.00000


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


 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
 42.407 -71.818  -0.000  -0.024  -0.058  -0.000  -0.038  -0.092
-71.818 124.125   0.000   0.040   0.095   0.000   0.064   0.153
 -0.000   0.000   9.657   0.000  -0.000  15.389   0.000  -0.000
 -0.024   0.040   0.000   9.655  -0.002   0.000  15.386  -0.003
 -0.058   0.095  -0.000  -0.002   9.652  -0.000  -0.003  15.381
 -0.000   0.000  15.389   0.000  -0.000  24.532   0.000  -0.000
 -0.038   0.064   0.000  15.386  -0.003   0.000  24.528  -0.005
 -0.092   0.153  -0.000  -0.003  15.381  -0.000  -0.005  24.520
 -0.000   0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.001   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.003
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.109   0.251   0.000  -0.025  -0.061   0.000   0.000  -0.000   0.025   0.011
 -0.023   0.013   0.000  -0.045  -0.100   0.000   0.013   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.447   0.000   0.000  -0.723   0.000   0.000  -0.072   0.017   0.000   0.000   0.000
  0.109  -0.045   0.000   2.688   0.354   0.000  -0.816  -0.118   0.000   0.000  -0.040  -0.139  -0.069
  0.251  -0.100   0.000   0.354   2.865   0.000  -0.118  -0.832   0.000   0.000   0.015  -0.109  -0.094
  0.000   0.000  -0.723   0.000   0.000   0.234   0.000   0.000   0.021  -0.005   0.000   0.000   0.000
 -0.025   0.013   0.000  -0.816  -0.118   0.000   0.271   0.045   0.000   0.000   0.012   0.044   0.022
 -0.061   0.026   0.000  -0.118  -0.832   0.000   0.045   0.271   0.000   0.000  -0.005   0.037   0.031
  0.000   0.000  -0.072   0.000   0.000   0.021   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.017   0.000   0.000  -0.005   0.000   0.000  -0.016   0.034   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.040   0.015   0.000   0.012  -0.005   0.000   0.000   0.011   0.002   0.000
  0.025  -0.005   0.000  -0.139  -0.109   0.000   0.044   0.037   0.000   0.000   0.002   0.033   0.015
  0.011  -0.003   0.000  -0.069  -0.094   0.000   0.022   0.031   0.000   0.000   0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0999: real time      0.0999
    FORLOC:  cpu time      0.0038: real time      0.0038
    FORNL :  cpu time      0.4777: real time      0.4778
    STRESS:  cpu time      0.9237: real time      0.9243
    FORCOR:  cpu time      0.0352: real time      0.0356
    FORHAR:  cpu time      0.0115: real time      0.0115
    MIXING:  cpu time      0.0008: real time      0.0008
    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    22.18944    22.18944    22.18944
  Ewald   15314.25525 19466.00985-19729.27628    -0.00000    -0.00000   143.78029
  Hartree 16955.67066 20587.87854-16442.89240     0.00000    -0.00000   281.13739
  E(xc)    -614.38806  -613.38608  -618.57292     0.00000     0.00000    -1.74455
  Local  -35288.54057-43053.25549 33133.68600     0.00000     0.00000  -433.99088
  n-local  2287.34059  2289.32994  2310.90747    -0.00000    -0.00000     9.29853
  augment  -522.27211  -519.63088  -527.75104     0.00000     0.00000    -2.69382
  Kinetic  1845.34987  1816.88467  1849.73636     0.00000    -0.00000     4.18175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.39492    -3.98000    -1.97336     0.00000     0.00000    -0.03129
  in kB      -0.26976    -2.71865    -1.34795     0.00000     0.00000    -0.02137
  external pressure =       -1.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.354E+02 -.734E-13 -.194E+03   0.445E+02 -.989E-14 0.198E+03   -.912E+01 0.120E-24 -.391E+01   0.385E-02 -.525E-13 0.567E-02
   -.529E+02 -.509E-12 0.902E+02   0.548E+02 0.271E-14 -.100E+03   -.194E+01 0.111E-25 0.103E+02   0.391E-02 0.173E-13 -.198E-02
   0.820E+02 0.249E-12 0.345E+03   -.801E+02 -.622E-14 -.356E+03   -.225E+01 0.259E-24 0.108E+02   0.565E-03 0.129E-14 -.203E-02
   0.176E+02 0.732E-12 0.181E+03   -.268E+02 0.367E-14 -.185E+03   0.915E+01 -.829E-26 0.375E+01   0.661E-02 0.274E-13 0.352E-03
   -.752E+02 -.262E-13 -.332E+03   0.726E+02 -.949E-14 0.342E+03   0.263E+01 0.409E-25 -.104E+02   0.398E-03 0.725E-15 -.105E-03
   0.606E+02 0.428E-13 -.924E+02   -.626E+02 -.819E-14 0.103E+03   0.218E+01 -.912E-27 -.108E+02   0.129E-02 0.705E-15 -.188E-02
   0.171E+03 0.877E-13 -.214E+03   -.175E+03 -.921E-15 0.202E+03   0.348E+01 0.783E-25 0.117E+02   0.950E-02 0.140E-14 0.649E-02
   -.147E+02 -.902E-13 -.351E+03   0.225E+02 0.353E-14 0.360E+03   -.777E+01 0.229E-24 -.938E+01   -.181E-02 -.630E-13 -.668E-02
   0.478E+02 0.119E-12 0.177E+02   -.396E+02 -.306E-14 -.989E+01   -.847E+01 -.187E-25 -.756E+01   -.107E-02 -.900E-15 -.580E-03
   -.186E+03 0.249E-12 0.199E+03   0.190E+03 -.959E-14 -.189E+03   -.403E+01 0.287E-25 -.114E+02   -.228E-03 0.111E-15 0.652E-03
   -.280E+02 0.709E-12 -.153E+02   0.193E+02 0.130E-14 0.800E+01   0.880E+01 0.570E-25 0.731E+01   -.478E-02 0.331E-14 0.925E-03
   0.846E+01 -.329E-12 0.363E+03   -.148E+02 -.709E-14 -.373E+03   0.701E+01 -.398E-24 0.968E+01   0.180E-02 0.695E-14 -.128E-02
   0.215E+03 -.245E-13 -.433E+03   -.218E+03 0.669E-14 0.438E+03   0.220E+01 0.157E-24 -.482E+01   0.302E-01 0.371E-14 0.155E-01
   0.129E+03 -.133E-12 -.313E+02   -.133E+03 0.505E-14 0.300E+02   0.385E+01 0.176E-25 0.128E+01   0.140E-01 -.212E-13 0.516E-02
   0.558E+02 -.142E-11 -.389E+03   -.608E+02 -.359E-14 0.389E+03   0.504E+01 0.742E-25 0.253E+00   -.250E-01 0.358E-12 -.886E-02
   0.177E+03 -.521E-12 0.219E+03   -.182E+03 0.869E-15 -.221E+03   0.481E+01 -.846E-25 0.232E+01   -.494E-02 -.175E-13 -.962E-03
   -.395E+02 0.175E-11 -.393E+03   0.386E+02 0.120E-13 0.397E+03   0.853E+00 0.770E-24 -.400E+01   -.387E-02 -.787E-13 -.113E-02
   0.753E+02 -.118E-11 -.829E+02   -.762E+02 -.177E-14 0.867E+02   0.977E+00 0.445E-27 -.395E+01   0.327E-03 0.240E-14 -.176E-02
   -.221E+03 -.597E-12 0.433E+03   0.222E+03 0.114E-13 -.438E+03   -.148E+01 0.541E-25 0.560E+01   -.300E-03 0.912E-14 0.199E-02
   -.146E+03 0.352E-12 0.117E+02   0.150E+03 -.725E-15 -.105E+02   -.370E+01 -.587E-26 -.115E+01   0.126E-01 0.176E-14 0.420E-02
   -.161E+03 -.413E-13 -.220E+03   0.165E+03 -.498E-14 0.222E+03   -.464E+01 0.647E-25 -.260E+01   0.269E-02 0.848E-15 0.123E-01
   -.547E+02 0.673E-14 0.390E+03   0.595E+02 0.110E-13 -.390E+03   -.531E+01 -.102E-24 -.970E+00   0.384E-02 -.311E-13 -.134E-02
   -.625E+02 0.236E-14 0.971E+02   0.633E+02 -.522E-14 -.101E+03   -.805E+00 0.137E-25 0.400E+01   -.102E-01 -.231E-13 -.468E-02
   0.405E+02 0.915E-14 0.397E+03   -.395E+02 0.435E-14 -.401E+03   -.110E+01 0.889E-25 0.388E+01   0.935E-03 0.951E-15 -.249E-02
   -.176E+03 0.588E-12 -.395E+03   0.179E+03 0.697E-14 0.398E+03   -.346E+01 -.602E-26 -.317E+01   -.108E-01 0.471E-13 0.648E-02
   0.367E+02 0.849E-13 -.242E+02   -.332E+02 0.347E-14 0.274E+02   -.369E+01 0.199E-26 -.328E+01   0.247E-02 -.190E-14 -.175E-02
   -.647E+02 0.738E-13 0.434E+03   0.640E+02 -.115E-14 -.438E+03   0.874E+00 -.190E-24 0.489E+01   0.677E-02 -.147E-12 0.171E-02
   -.333E+02 0.716E-13 0.282E+02   0.300E+02 -.715E-14 -.316E+02   0.338E+01 -.122E-24 0.341E+01   -.140E-01 -.666E-13 0.308E-02
   0.189E+03 0.826E-13 0.402E+03   -.193E+03 0.470E-14 -.405E+03   0.364E+01 -.736E-25 0.301E+01   -.113E-03 -.392E-14 -.240E-02
   0.434E+02 -.360E-12 -.442E+03   -.424E+02 -.455E-14 0.447E+03   -.111E+01 -.314E-25 -.474E+01   0.170E-01 0.686E-13 0.105E-01
 -----------------------------------------------------------------------------------------------
   -.146E-01 -.953E-13 -.799E-01   -.135E-12 -.586E-14 0.398E-12   -.249E-01 0.102E-23 0.426E-01   0.417E-01 0.440E-13 0.351E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.54930      0.00000      5.99893         0.062178      0.000000      0.023316
     14.04855      1.92970      5.71810        -0.012289      0.000000      0.012524
     23.95766      1.92970      0.31466        -0.308835      0.000000      0.317736
      6.74924      1.92970      2.66556        -0.065673      0.000000     -0.023944
     16.44189     -0.00000      8.20412        -0.006693      0.000000      0.041746
      0.46960      0.00000      2.95473         0.142367      0.000000     -0.255648
      4.03126      1.92970      6.59215         0.005014      0.000000     -0.001527
     11.65379     -0.00000      8.35330         0.004582      0.000000     -0.008107
     21.58880      0.00000      2.99462        -0.293984      0.000000      0.280101
     10.28747      0.00000      2.14245        -0.059094     -0.000000     -0.752447
     18.82587      1.92970      5.54477        -0.003426     -0.000000     -0.008546
      2.83872      1.92970      0.27477         0.623828      0.000000      0.322358
      3.28857     -0.00000      8.04403        -0.020119      0.000000     -0.024714
      5.63942      0.00000      4.46309        -0.021964      0.000000     -0.012963
     10.03382      1.92970      8.16096        -0.012898     -0.000000      0.006883
     19.93103      1.92970      2.66013         0.182544     -0.000000     -0.046767
     14.28478      1.92970      8.14295         0.005731     -0.000000     -0.004575
     24.11857      1.92970      2.79232         0.068775     -0.000000     -0.224283
     10.91180      1.92970      0.57055        -0.025765     -0.000000      0.611814
      8.66269      1.92970      4.20797         0.033105      0.000000      0.041861
     20.44330      0.00000      5.93888        -0.001443      0.000000     -0.011789
      4.49623      0.00000      0.60926        -0.511772      0.000000     -0.257499
     16.17967      0.00000      5.76718         0.012230      0.000000     -0.025163
      0.30895      0.00000      0.47684        -0.048495      0.000000      0.264701
     18.27964      1.92970      8.06273         0.006934     -0.000000      0.033435
      2.34131      1.92970      2.75597        -0.099778      0.000000     -0.044350
      7.93714      0.00000      1.20531         0.171355      0.000000      0.169193
     12.16280      0.00000      5.88702         0.038131      0.000000     -0.034524
     22.08595      0.00000      0.51342         0.156335      0.000000     -0.385851
      6.37430      1.92970      7.48673        -0.020881     -0.000000     -0.002971
 -----------------------------------------------------------------------------------
    total drift:                                0.002133     -0.000000     -0.002229


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.24933839 eV

  energy  without entropy=     -130.26745493  energy(sigma->0) =     -130.25537724
 
 d Force = 0.2745464E-03[ 0.279E-05, 0.546E-03]  d Energy = 0.2383114E-03 0.362E-04
 d Force =-0.2803853E+01[-0.281E+01,-0.279E+01]  d Ewald  =-0.2803854E+01 0.119E-05


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


    POTLOK:  cpu time      0.0359: real time      0.0370


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


 stress matrix after NEB project (eV)
     -0.39492      0.00000     -0.03129
      0.00000     -3.98000      0.00000
     -0.03129      0.00000     -1.97336
  FORCES: max atom, RMS     0.066406    0.023570
  FORCE total and by dimension    0.129099    0.062178
  Stress total and by dimension    4.460099    3.980003


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


    WAVPRE:  cpu time      0.0083: real time      0.0183
    FEWALD:  cpu time      0.0005: real time      0.0008
    ORTHCH:  cpu time      0.1466: real time      0.1466
     LOOP+:  cpu time     11.3822: real time     11.4552


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


    POTLOK:  cpu time      0.0334: real time      0.0343
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6925: real time      1.7059
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0982: real time      0.0982
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8273: real time      1.8417

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.9653444E-03  (-0.3129797E-01)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6663471 magnetization 

 Broyden mixing:
  rms(total) = 0.30552E-01    rms(broyden)= 0.30550E-01
  rms(prec ) = 0.30803E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.11361038
  -Hartree energ DENC   =    -21100.83172645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49248110
  PAW double counting   =     12713.55305415   -12011.12846441
  entropy T*S    EENTRO =         0.01810059
  eigenvalues    EBANDS =     -1257.83516295
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24837745 eV

  energy without entropy =     -130.26647804  energy(sigma->0) =     -130.25441098


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




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


    POTLOK:  cpu time      0.0348: real time      0.0439
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      1.9556: real time      1.9764
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0976: real time      0.0978
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0921: real time      2.1221

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.1952683E-02  (-0.2307679E-02)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6667300 magnetization 

 Broyden mixing:
  rms(total) = 0.13848E-01    rms(broyden)= 0.13846E-01
  rms(prec ) = 0.14068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  0.7125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.11361038
  -Hartree energ DENC   =    -21100.83781725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49045613
  PAW double counting   =     12712.39723768   -12009.97184581
  entropy T*S    EENTRO =         0.01811026
  eigenvalues    EBANDS =     -1257.83386159
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25033014 eV

  energy without entropy =     -130.26844040  energy(sigma->0) =     -130.25636689


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0526: real time      0.0590
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      1.9808: real time      1.9831
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0965: real time      0.0966
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1347: real time      2.1435

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.5204062E-04  (-0.5692708E-04)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6668164 magnetization 

 Broyden mixing:
  rms(total) = 0.90302E-02    rms(broyden)= 0.90302E-02
  rms(prec ) = 0.91752E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  0.8050  0.8050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.11361038
  -Hartree energ DENC   =    -21100.82541273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49133688
  PAW double counting   =     12711.60116965   -12009.17498022
  entropy T*S    EENTRO =         0.01806893
  eigenvalues    EBANDS =     -1257.84608957
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25027810 eV

  energy without entropy =     -130.26834703  energy(sigma->0) =     -130.25630107


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0342: real time      0.0439
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9386: real time      1.9409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0967: real time      0.0967
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0729: real time      2.0849

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.3291516E-04  (-0.1057684E-04)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6669228 magnetization 

 Broyden mixing:
  rms(total) = 0.62102E-02    rms(broyden)= 0.62102E-02
  rms(prec ) = 0.62738E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0510
  0.7689  1.1921  1.1921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.11361038
  -Hartree energ DENC   =    -21100.81462412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49162321
  PAW double counting   =     12711.10193056   -12008.67539634
  entropy T*S    EENTRO =         0.01805102
  eigenvalues    EBANDS =     -1257.85688581
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25024518 eV

  energy without entropy =     -130.26829620  energy(sigma->0) =     -130.25626219


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0343: real time      0.0442
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      1.6612: real time      1.6725
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6985: real time      1.7197

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.8630757E-05  (-0.2940171E-05)
 number of electron     167.9999922 magnetization 
 augmentation part      -24.6669228 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.11361038
  -Hartree energ DENC   =    -21100.81026279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49153487
  PAW double counting   =     12710.32520686   -12007.89848823
  entropy T*S    EENTRO =         0.01803965
  eigenvalues    EBANDS =     -1257.86149988
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25023655 eV

  energy without entropy =     -130.26827620  energy(sigma->0) =     -130.25624977


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5930       2 -95.4179       3 -95.6567       4 -94.5708       5 -95.3818
       6 -95.6591       7 -94.4567       8 -95.2694       9 -95.4266      10 -94.4787
      11 -95.3760      12 -95.4454      13 -92.2475      14 -92.5378      15 -93.0740
      16 -93.3494      17 -93.3333      18 -93.6585      19 -92.1537      20 -92.5853
      21 -93.3106      22 -93.1637      23 -93.4042      24 -93.6800      25 -93.4178
      26 -93.6896      27 -92.6835      28 -93.5141      29 -93.5625      30 -92.6875
 
 
 
 E-fermi :  -1.5935     XC(G=0):  -3.5717     alpha+bet : -3.4022

 Fermi energy:        -1.5934844678

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5563      2.00000
      2     -16.3162      2.00000
      3     -15.9474      2.00000
      4     -15.7786      2.00000
      5     -15.5140      2.00000
      6     -15.3892      2.00000
      7     -15.1885      2.00000
      8     -14.9167      2.00000
      9     -14.8320      2.00000
     10     -14.6621      2.00000
     11     -14.5581      2.00000
     12     -14.4804      2.00000
     13     -14.3610      2.00000
     14     -14.3194      2.00000
     15     -14.2572      2.00000
     16     -13.7795      2.00000
     17     -13.4900      2.00000
     18     -13.4562      2.00000
     19     -11.3293      2.00000
     20     -11.1035      2.00000
     21     -10.9369      2.00000
     22     -10.5972      2.00000
     23     -10.3467      2.00000
     24     -10.0648      2.00000
     25      -9.8264      2.00000
     26      -9.7120      2.00000
     27      -9.1208      2.00000
     28      -8.9792      2.00000
     29      -8.9381      2.00000
     30      -8.1053      2.00000
     31      -6.9688      2.00000
     32      -6.7395      2.00000
     33      -6.4916      2.00000
     34      -6.2515      2.00000
     35      -6.1340      2.00000
     36      -6.0328      2.00000
     37      -5.9257      2.00000
     38      -5.7346      2.00000
     39      -5.5219      2.00000
     40      -5.4750      2.00000
     41      -5.4205      2.00000
     42      -5.3030      2.00000
     43      -5.2104      2.00000
     44      -5.1293      2.00000
     45      -5.0550      2.00000
     46      -4.8996      2.00000
     47      -4.8479      2.00000
     48      -4.7092      2.00000
     49      -4.6796      2.00000
     50      -4.6395      2.00000
     51      -4.5448      2.00000
     52      -4.4272      2.00000
     53      -4.4013      2.00000
     54      -4.3226      2.00000
     55      -4.3154      2.00000
     56      -4.2379      2.00000
     57      -4.2231      2.00000
     58      -3.9788      2.00000
     59      -3.9006      2.00000
     60      -3.8879      2.00000
     61      -3.7890      2.00000
     62      -3.7141      2.00000
     63      -3.6794      2.00000
     64      -3.6288      2.00000
     65      -3.5827      2.00000
     66      -3.5197      2.00000
     67      -3.4030      2.00000
     68      -3.3874      2.00000
     69      -3.3071      2.00000
     70      -3.2527      2.00000
     71      -3.1865      2.00000
     72      -3.0871      2.00000
     73      -2.9975      2.00000
     74      -2.8902      2.00000
     75      -2.8346      2.00000
     76      -2.6940      2.00000
     77      -2.6940      2.00000
     78      -2.6284      2.00000
     79      -2.5336      2.00000
     80      -2.5318      2.00000
     81      -2.3377      2.00000
     82      -2.0784      2.00322
     83      -1.8126      2.06485
     84      -1.6862      1.69914
     85      -1.1998     -0.01768
     86      -1.1626     -0.00941
     87      -0.8816     -0.00001
     88      -0.7968     -0.00000
     89      -0.5895     -0.00000
     90      -0.5102     -0.00000
     91      -0.4216     -0.00000
     92      -0.1938     -0.00000
     93      -0.0954     -0.00000
     94      -0.0501     -0.00000
     95       0.1964     -0.00000
     96       0.2027     -0.00000
     97       0.2145     -0.00000
     98       0.3740     -0.00000
     99       0.3937     -0.00000
    100       0.5063     -0.00000
    101       0.5654     -0.00000
    102       0.6633     -0.00000
    103       0.8265     -0.00000
    104       0.9186     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4696      2.00000
      2     -16.2298      2.00000
      3     -15.8646      2.00000
      4     -15.6973      2.00000
      5     -15.4289      2.00000
      6     -15.3127      2.00000
      7     -15.1182      2.00000
      8     -14.8384      2.00000
      9     -14.7670      2.00000
     10     -14.5978      2.00000
     11     -14.5363      2.00000
     12     -14.4404      2.00000
     13     -14.3241      2.00000
     14     -14.2475      2.00000
     15     -14.2462      2.00000
     16     -13.7135      2.00000
     17     -13.4460      2.00000
     18     -13.4432      2.00000
     19     -11.3835      2.00000
     20     -11.1473      2.00000
     21     -10.9432      2.00000
     22     -10.6141      2.00000
     23     -10.3833      2.00000
     24     -10.1094      2.00000
     25      -9.8642      2.00000
     26      -9.7474      2.00000
     27      -9.2551      2.00000
     28      -9.0788      2.00000
     29      -9.0257      2.00000
     30      -8.2417      2.00000
     31      -6.9070      2.00000
     32      -6.6845      2.00000
     33      -6.4774      2.00000
     34      -6.4484      2.00000
     35      -6.2990      2.00000
     36      -6.1364      2.00000
     37      -6.0738      2.00000
     38      -5.9213      2.00000
     39      -5.8334      2.00000
     40      -5.6704      2.00000
     41      -5.6068      2.00000
     42      -5.4585      2.00000
     43      -5.4545      2.00000
     44      -5.4124      2.00000
     45      -5.2851      2.00000
     46      -5.1079      2.00000
     47      -5.0784      2.00000
     48      -4.9349      2.00000
     49      -4.9193      2.00000
     50      -4.8224      2.00000
     51      -4.6269      2.00000
     52      -4.5922      2.00000
     53      -4.5287      2.00000
     54      -4.4963      2.00000
     55      -4.4514      2.00000
     56      -4.4245      2.00000
     57      -4.2838      2.00000
     58      -4.1810      2.00000
     59      -4.1289      2.00000
     60      -3.9781      2.00000
     61      -3.9515      2.00000
     62      -3.9179      2.00000
     63      -3.7412      2.00000
     64      -3.7077      2.00000
     65      -3.5928      2.00000
     66      -3.5571      2.00000
     67      -3.4516      2.00000
     68      -3.3839      2.00000
     69      -3.2277      2.00000
     70      -3.1375      2.00000
     71      -3.0937      2.00000
     72      -3.0765      2.00000
     73      -2.9614      2.00000
     74      -2.9067      2.00000
     75      -2.8486      2.00000
     76      -2.7684      2.00000
     77      -2.7557      2.00000
     78      -2.6636      2.00000
     79      -2.5786      2.00000
     80      -2.5442      2.00000
     81      -2.0756      2.00342
     82      -1.9824      2.01905
     83      -1.8227      2.06878
     84      -1.7472      1.96300
     85      -1.0847     -0.00190
     86      -0.7050     -0.00000
     87      -0.6055     -0.00000
     88      -0.4421     -0.00000
     89      -0.3182     -0.00000
     90      -0.2750     -0.00000
     91      -0.1799     -0.00000
     92      -0.0986     -0.00000
     93       0.0412     -0.00000
     94       0.1297     -0.00000
     95       0.1825     -0.00000
     96       0.3106     -0.00000
     97       0.3286     -0.00000
     98       0.4115     -0.00000
     99       0.5589     -0.00000
    100       0.6155     -0.00000
    101       0.6932     -0.00000
    102       0.7990     -0.00000
    103       0.8408     -0.00000
    104       0.9112     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2170      2.00000
      2     -15.9786      2.00000
      3     -15.6286      2.00000
      4     -15.4653      2.00000
      5     -15.1842      2.00000
      6     -15.0981      2.00000
      7     -14.9288      2.00000
      8     -14.6185      2.00000
      9     -14.6041      2.00000
     10     -14.5193      2.00000
     11     -14.4111      2.00000
     12     -14.3317      2.00000
     13     -14.2430      2.00000
     14     -14.2346      2.00000
     15     -14.0534      2.00000
     16     -13.5467      2.00000
     17     -13.4325      2.00000
     18     -13.3231      2.00000
     19     -11.5269      2.00000
     20     -11.2676      2.00000
     21     -10.9953      2.00000
     22     -10.7043      2.00000
     23     -10.4856      2.00000
     24     -10.2776      2.00000
     25     -10.0548      2.00000
     26      -9.8524      2.00000
     27      -9.6742      2.00000
     28      -9.4910      2.00000
     29      -9.2281      2.00000
     30      -8.6603      2.00000
     31      -7.0870      2.00000
     32      -6.9274      2.00000
     33      -6.8464      2.00000
     34      -6.6582      2.00000
     35      -6.6016      2.00000
     36      -6.4625      2.00000
     37      -6.2525      2.00000
     38      -6.1739      2.00000
     39      -6.0775      2.00000
     40      -5.9634      2.00000
     41      -5.9069      2.00000
     42      -5.7896      2.00000
     43      -5.7615      2.00000
     44      -5.7219      2.00000
     45      -5.6339      2.00000
     46      -5.5048      2.00000
     47      -5.3638      2.00000
     48      -5.3134      2.00000
     49      -5.2642      2.00000
     50      -5.1215      2.00000
     51      -5.0912      2.00000
     52      -4.9795      2.00000
     53      -4.8028      2.00000
     54      -4.7418      2.00000
     55      -4.6759      2.00000
     56      -4.5775      2.00000
     57      -4.4800      2.00000
     58      -4.4114      2.00000
     59      -4.2987      2.00000
     60      -4.2467      2.00000
     61      -4.1298      2.00000
     62      -4.0727      2.00000
     63      -4.0032      2.00000
     64      -3.8353      2.00000
     65      -3.6255      2.00000
     66      -3.5652      2.00000
     67      -3.4301      2.00000
     68      -3.4110      2.00000
     69      -3.3975      2.00000
     70      -3.3536      2.00000
     71      -3.1880      2.00000
     72      -3.1147      2.00000
     73      -3.0816      2.00000
     74      -2.9947      2.00000
     75      -2.9684      2.00000
     76      -2.9124      2.00000
     77      -2.8790      2.00000
     78      -2.8206      2.00000
     79      -2.7363      2.00000
     80      -2.4406      2.00000
     81      -2.2548      2.00003
     82      -2.1543      2.00054
     83      -1.9744      2.02150
     84      -1.9316      2.03792
     85      -0.8499     -0.00000
     86      -0.4891     -0.00000
     87      -0.3879     -0.00000
     88      -0.2828     -0.00000
     89      -0.1041     -0.00000
     90      -0.0222     -0.00000
     91       0.0837     -0.00000
     92       0.1904     -0.00000
     93       0.4055     -0.00000
     94       0.4497     -0.00000
     95       0.5647     -0.00000
     96       0.6064     -0.00000
     97       0.6551     -0.00000
     98       0.7358     -0.00000
     99       0.8465     -0.00000
    100       0.8725     -0.00000
    101       0.9346     -0.00000
    102       0.9865     -0.00000
    103       1.0327     -0.00000
    104       1.1768     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8256      2.00000
      2     -15.5897      2.00000
      3     -15.2836      2.00000
      4     -15.1232      2.00000
      5     -14.8580      2.00000
      6     -14.7682      2.00000
      7     -14.6987      2.00000
      8     -14.6157      2.00000
      9     -14.4239      2.00000
     10     -14.3624      2.00000
     11     -14.3044      2.00000
     12     -14.2011      2.00000
     13     -14.1567      2.00000
     14     -14.1343      2.00000
     15     -13.8258      2.00000
     16     -13.5578      2.00000
     17     -13.3228      2.00000
     18     -13.1438      2.00000
     19     -11.6331      2.00000
     20     -11.3690      2.00000
     21     -11.1182      2.00000
     22     -10.9063      2.00000
     23     -10.6196      2.00000
     24     -10.5447      2.00000
     25     -10.4532      2.00000
     26     -10.3118      2.00000
     27     -10.1125      2.00000
     28     -10.0419      2.00000
     29      -9.6039      2.00000
     30      -9.2832      2.00000
     31      -7.4767      2.00000
     32      -7.3826      2.00000
     33      -7.2360      2.00000
     34      -7.0926      2.00000
     35      -6.4911      2.00000
     36      -6.4240      2.00000
     37      -6.3906      2.00000
     38      -6.3422      2.00000
     39      -6.3005      2.00000
     40      -6.2372      2.00000
     41      -6.1996      2.00000
     42      -6.0848      2.00000
     43      -5.9340      2.00000
     44      -5.8173      2.00000
     45      -5.7599      2.00000
     46      -5.6252      2.00000
     47      -5.5840      2.00000
     48      -5.4276      2.00000
     49      -5.3224      2.00000
     50      -5.3121      2.00000
     51      -5.2009      2.00000
     52      -5.0666      2.00000
     53      -4.9849      2.00000
     54      -4.9140      2.00000
     55      -4.8253      2.00000
     56      -4.8016      2.00000
     57      -4.6325      2.00000
     58      -4.6273      2.00000
     59      -4.5605      2.00000
     60      -4.4911      2.00000
     61      -4.3716      2.00000
     62      -4.2434      2.00000
     63      -4.0159      2.00000
     64      -3.9408      2.00000
     65      -3.8922      2.00000
     66      -3.8369      2.00000
     67      -3.7838      2.00000
     68      -3.6512      2.00000
     69      -3.5881      2.00000
     70      -3.5257      2.00000
     71      -3.4575      2.00000
     72      -3.3408      2.00000
     73      -3.2839      2.00000
     74      -3.2285      2.00000
     75      -3.1070      2.00000
     76      -3.0398      2.00000
     77      -2.9740      2.00000
     78      -2.9055      2.00000
     79      -2.8540      2.00000
     80      -2.6685      2.00000
     81      -2.5887      2.00000
     82      -2.2998      2.00001
     83      -2.1861      2.00023
     84      -2.0307      2.00838
     85      -0.5667     -0.00000
     86      -0.3892     -0.00000
     87      -0.2974     -0.00000
     88      -0.2401     -0.00000
     89      -0.0311     -0.00000
     90       0.0022     -0.00000
     91       0.1245     -0.00000
     92       0.2424     -0.00000
     93       0.5298     -0.00000
     94       0.5906     -0.00000
     95       0.6847     -0.00000
     96       0.7610     -0.00000
     97       0.8465     -0.00000
     98       0.8533     -0.00000
     99       0.9101     -0.00000
    100       0.9378     -0.00000
    101       1.0352     -0.00000
    102       1.1432     -0.00000
    103       1.2158     -0.00000
    104       1.3559     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3533      2.00000
      2     -15.1212      2.00000
      3     -14.9343      2.00000
      4     -14.9033      2.00000
      5     -14.7678      2.00000
      6     -14.7223      2.00000
      7     -14.6716      2.00000
      8     -14.5509      2.00000
      9     -14.3214      2.00000
     10     -14.3178      2.00000
     11     -14.2152      2.00000
     12     -14.0647      2.00000
     13     -14.0085      2.00000
     14     -13.9189      2.00000
     15     -13.8350      2.00000
     16     -13.7462      2.00000
     17     -13.1840      2.00000
     18     -12.9881      2.00000
     19     -11.4797      2.00000
     20     -11.2804      2.00000
     21     -11.1696      2.00000
     22     -11.0902      2.00000
     23     -10.9881      2.00000
     24     -10.9643      2.00000
     25     -10.8425      2.00000
     26     -10.7116      2.00000
     27     -10.4210      2.00000
     28     -10.2035      2.00000
     29      -9.9763      2.00000
     30      -9.8999      2.00000
     31      -7.6493      2.00000
     32      -7.6268      2.00000
     33      -7.3650      2.00000
     34      -7.3317      2.00000
     35      -6.5712      2.00000
     36      -6.5413      2.00000
     37      -6.4838      2.00000
     38      -6.3476      2.00000
     39      -6.2858      2.00000
     40      -6.2183      2.00000
     41      -6.1671      2.00000
     42      -6.0493      2.00000
     43      -5.9992      2.00000
     44      -5.8454      2.00000
     45      -5.8229      2.00000
     46      -5.7056      2.00000
     47      -5.5389      2.00000
     48      -5.4761      2.00000
     49      -5.3606      2.00000
     50      -5.2671      2.00000
     51      -5.1990      2.00000
     52      -5.1667      2.00000
     53      -5.0983      2.00000
     54      -5.0513      2.00000
     55      -4.9813      2.00000
     56      -4.9276      2.00000
     57      -4.8502      2.00000
     58      -4.7798      2.00000
     59      -4.7076      2.00000
     60      -4.5749      2.00000
     61      -4.5332      2.00000
     62      -4.3970      2.00000
     63      -4.2433      2.00000
     64      -4.1655      2.00000
     65      -3.9804      2.00000
     66      -3.9468      2.00000
     67      -3.8505      2.00000
     68      -3.7857      2.00000
     69      -3.7263      2.00000
     70      -3.6423      2.00000
     71      -3.6264      2.00000
     72      -3.5974      2.00000
     73      -3.5422      2.00000
     74      -3.4695      2.00000
     75      -3.1502      2.00000
     76      -3.0588      2.00000
     77      -2.9566      2.00000
     78      -2.9301      2.00000
     79      -2.8968      2.00000
     80      -2.8754      2.00000
     81      -2.7500      2.00000
     82      -2.5913      2.00000
     83      -2.1789      2.00028
     84      -2.0286      2.00871
     85      -0.4271     -0.00000
     86      -0.2813     -0.00000
     87      -0.2003     -0.00000
     88      -0.0565     -0.00000
     89       0.0139     -0.00000
     90       0.1971     -0.00000
     91       0.2435     -0.00000
     92       0.3002     -0.00000
     93       0.4882     -0.00000
     94       0.5747     -0.00000
     95       0.6473     -0.00000
     96       0.7091     -0.00000
     97       0.7300     -0.00000
     98       0.8286     -0.00000
     99       0.8763     -0.00000
    100       0.8812     -0.00000
    101       1.0003     -0.00000
    102       1.0692     -0.00000
    103       1.1629     -0.00000
    104       1.2053     -0.00000


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


 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
 42.407 -71.818  -0.000  -0.024  -0.057  -0.000  -0.039  -0.092
-71.818 124.125   0.000   0.040   0.095   0.000   0.064   0.152
 -0.000   0.000   9.657   0.000   0.000  15.388   0.000   0.000
 -0.024   0.040   0.000   9.655  -0.002   0.000  15.386  -0.003
 -0.057   0.095   0.000  -0.002   9.652   0.000  -0.003  15.381
 -0.000   0.000  15.388   0.000   0.000  24.532   0.000   0.000
 -0.039   0.064   0.000  15.386  -0.003   0.000  24.528  -0.005
 -0.092   0.152   0.000  -0.003  15.381   0.000  -0.005  24.520
  0.000  -0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.001   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.003
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.111   0.251   0.000  -0.026  -0.061   0.000   0.000  -0.000   0.025   0.010
 -0.023   0.013   0.000  -0.045  -0.099   0.000   0.013   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.447   0.000   0.000  -0.723   0.000   0.000  -0.071   0.016   0.000   0.000   0.000
  0.111  -0.045   0.000   2.680   0.346   0.000  -0.812  -0.114   0.000   0.000  -0.040  -0.137  -0.069
  0.251  -0.099   0.000   0.346   2.855   0.000  -0.114  -0.828   0.000   0.000   0.015  -0.108  -0.094
  0.000   0.000  -0.723   0.000   0.000   0.234   0.000   0.000   0.021  -0.005   0.000   0.000   0.000
 -0.026   0.013   0.000  -0.812  -0.114   0.000   0.270   0.043   0.000   0.000   0.012   0.043   0.021
 -0.061   0.026   0.000  -0.114  -0.828   0.000   0.043   0.270   0.000   0.000  -0.005   0.036   0.030
  0.000   0.000  -0.071   0.000   0.000   0.021   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.016   0.000   0.000  -0.005   0.000   0.000  -0.016   0.034   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.040   0.015   0.000   0.012  -0.005   0.000   0.000   0.011   0.002   0.000
  0.025  -0.005   0.000  -0.137  -0.108   0.000   0.043   0.036   0.000   0.000   0.002   0.033   0.015
  0.010  -0.003   0.000  -0.069  -0.094   0.000   0.021   0.030   0.000   0.000   0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0986: real time      0.0986
    FORLOC:  cpu time      0.0038: real time      0.0039
    FORNL :  cpu time      0.4762: real time      0.4765
    STRESS:  cpu time      0.9164: real time      0.9166
    FORCOR:  cpu time      0.0350: real time      0.0350
    FORHAR:  cpu time      0.0110: real time      0.0110
    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    22.18944    22.18944    22.18944
  Ewald   15321.59546 19466.43980-19736.93875    -0.00000    -0.00000   141.62193
  Hartree 16962.72202 20588.03052-16449.97966     0.00000    -0.00000   279.39475
  E(xc)    -614.37193  -613.37738  -618.55378     0.00000     0.00000    -1.73918
  Local  -35302.85667-43053.80172 33148.45262     0.00000     0.00000  -430.11877
  n-local  2287.27865  2289.34961  2310.78244     0.00000     0.00000     9.23296
  augment  -522.27510  -519.64760  -527.75709    -0.00000     0.00000    -2.69027
  Kinetic  1845.24188  1816.84558  1849.73324     0.00000    -0.00000     4.24415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.47625    -3.97174    -2.07153     0.00000     0.00000    -0.05443
  in kB      -0.32531    -2.71300    -1.41501     0.00000     0.00000    -0.03718
  external pressure =       -1.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.355E+02 -.499E-13 -.194E+03   0.446E+02 0.546E-15 0.198E+03   -.913E+01 -.111E-24 -.395E+01   0.731E-02 0.419E-13 0.250E-02
   -.526E+02 -.697E-12 0.900E+02   0.545E+02 -.474E-14 -.100E+03   -.197E+01 0.282E-24 0.103E+02   -.104E-02 0.317E-13 0.497E-02
   0.820E+02 0.616E-12 0.346E+03   -.800E+02 -.632E-14 -.356E+03   -.225E+01 0.628E-26 0.108E+02   0.125E-02 -.640E-15 -.381E-03
   0.172E+02 0.954E-12 0.181E+03   -.264E+02 -.127E-14 -.185E+03   0.914E+01 -.220E-24 0.377E+01   0.660E-02 -.173E-13 0.639E-03
   -.751E+02 0.258E-13 -.332E+03   0.725E+02 0.331E-14 0.342E+03   0.265E+01 -.387E-24 -.104E+02   -.292E-02 -.436E-13 0.319E-02
   0.606E+02 -.153E-12 -.923E+02   -.626E+02 -.879E-14 0.103E+03   0.218E+01 -.735E-25 -.108E+02   0.592E-04 -.137E-14 -.302E-02
   0.171E+03 0.375E-12 -.214E+03   -.174E+03 0.164E-16 0.202E+03   0.347E+01 -.623E-24 0.117E+02   0.731E-02 0.281E-15 0.443E-02
   -.143E+02 -.930E-13 -.350E+03   0.221E+02 -.266E-14 0.359E+03   -.778E+01 0.212E-26 -.937E+01   -.156E-02 0.431E-13 -.416E-02
   0.477E+02 -.479E-13 0.179E+02   -.395E+02 -.338E-14 -.100E+02   -.848E+01 -.112E-25 -.755E+01   0.687E-03 -.405E-14 -.436E-03
   -.186E+03 -.146E-12 0.199E+03   0.190E+03 -.904E-14 -.188E+03   -.401E+01 -.251E-24 -.114E+02   -.281E-02 0.534E-14 0.192E-02
   -.279E+02 0.318E-12 -.153E+02   0.191E+02 -.272E-14 0.805E+01   0.880E+01 -.839E-25 0.728E+01   -.635E-03 0.735E-13 0.155E-02
   0.836E+01 -.450E-12 0.364E+03   -.147E+02 -.801E-14 -.373E+03   0.701E+01 -.240E-24 0.968E+01   0.768E-03 0.235E-14 -.278E-03
   0.215E+03 -.208E-12 -.433E+03   -.217E+03 -.247E-14 0.438E+03   0.221E+01 0.166E-24 -.481E+01   0.274E-01 0.270E-14 0.178E-01
   0.129E+03 -.927E-13 -.315E+02   -.133E+03 -.600E-14 0.302E+02   0.388E+01 0.841E-25 0.129E+01   0.158E-01 0.577E-14 0.367E-02
   0.562E+02 0.878E-12 -.389E+03   -.612E+02 0.240E-14 0.389E+03   0.504E+01 0.143E-24 0.228E+00   -.152E-01 -.264E-12 -.640E-02
   0.177E+03 -.485E-12 0.219E+03   -.182E+03 0.666E-16 -.221E+03   0.480E+01 0.816E-25 0.233E+01   -.792E-03 0.297E-13 -.590E-03
   -.392E+02 -.179E-12 -.393E+03   0.383E+02 0.388E-14 0.397E+03   0.853E+00 0.377E-24 -.399E+01   -.738E-02 0.197E-12 0.561E-02
   0.753E+02 -.115E-11 -.828E+02   -.762E+02 0.267E-15 0.866E+02   0.977E+00 0.180E-25 -.395E+01   0.603E-03 0.756E-14 -.144E-02
   -.221E+03 -.632E-12 0.433E+03   0.222E+03 0.111E-13 -.438E+03   -.148E+01 -.771E-25 0.560E+01   -.142E-02 -.248E-13 0.131E-03
   -.146E+03 -.143E-12 0.112E+02   0.150E+03 0.905E-15 -.100E+02   -.372E+01 -.127E-24 -.117E+01   0.248E-02 -.926E-13 -.544E-02
   -.160E+03 0.325E-13 -.219E+03   0.165E+03 -.996E-15 0.222E+03   -.463E+01 0.769E-24 -.258E+01   0.443E-02 -.512E-13 0.105E-01
   -.548E+02 -.154E-12 0.391E+03   0.596E+02 0.121E-13 -.390E+03   -.530E+01 0.438E-25 -.967E+00   0.213E-02 -.391E-14 -.318E-03
   -.622E+02 -.423E-13 0.969E+02   0.631E+02 0.125E-13 -.101E+03   -.788E+00 -.665E-26 0.402E+01   -.910E-02 -.848E-13 0.596E-02
   0.405E+02 0.635E-13 0.397E+03   -.394E+02 0.515E-14 -.401E+03   -.110E+01 -.700E-25 0.388E+01   0.708E-03 0.132E-14 -.376E-03
   -.176E+03 -.585E-12 -.395E+03   0.179E+03 -.713E-14 0.398E+03   -.348E+01 -.938E-25 -.318E+01   -.926E-02 0.730E-13 -.221E-03
   0.367E+02 0.159E-12 -.239E+02   -.331E+02 0.572E-14 0.272E+02   -.369E+01 -.240E-25 -.328E+01   0.149E-03 -.371E-14 -.375E-02
   -.649E+02 0.186E-13 0.433E+03   0.641E+02 -.408E-14 -.438E+03   0.880E+00 -.482E-24 0.489E+01   0.177E-02 0.495E-13 0.182E-02
   -.328E+02 0.660E-13 0.287E+02   0.295E+02 -.132E-14 -.322E+02   0.335E+01 0.266E-24 0.344E+01   -.211E-01 0.308E-13 0.155E-01
   0.189E+03 0.808E-13 0.402E+03   -.193E+03 0.140E-14 -.405E+03   0.364E+01 0.115E-25 0.301E+01   0.113E-02 0.458E-14 -.384E-03
   0.433E+02 -.886E-12 -.442E+03   -.422E+02 0.372E-14 0.447E+03   -.111E+01 -.546E-25 -.474E+01   0.202E-01 -.119E-13 0.864E-02
 -----------------------------------------------------------------------------------------------
   0.100E-01 -.261E-11 -.892E-01   0.121E-12 -.586E-14 0.568E-13   -.359E-01 -.685E-24 0.265E-01   0.275E-01 -.410E-14 0.617E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.54969      0.00000      5.99912         0.024415     -0.000000      0.015738
     14.05292      1.92970      5.71884        -0.010392     -0.000000     -0.014100
     23.95766      1.92970      0.31466        -0.309248      0.000000      0.317992
      6.74924      1.92970      2.66556        -0.069389     -0.000000     -0.013297
     16.44426     -0.00000      8.20502         0.005166     -0.000000      0.025200
      0.46960      0.00000      2.95473         0.141992     -0.000000     -0.255100
      4.02587      1.92970      6.58829         0.013566      0.000000      0.002822
     11.65866     -0.00000      8.35062        -0.000958     -0.000000     -0.016288
     21.58880      0.00000      2.99462        -0.293024     -0.000000      0.281463
     10.28747      0.00000      2.14245        -0.059941     -0.000000     -0.755134
     18.82462      1.92970      5.54317        -0.003709      0.000000     -0.001656
      2.83872      1.92970      0.27477         0.623304      0.000000      0.322695
      3.27973      0.00000      8.03919        -0.013555     -0.000000     -0.029313
      5.63641      0.00000      4.46213         0.008751      0.000000     -0.003573
     10.03787      1.92970      8.16175        -0.010654     -0.000000      0.003459
     19.93103      1.92970      2.66013         0.179593     -0.000000     -0.048033
     14.28728      1.92970      8.14239         0.006471     -0.000000      0.009906
     24.11857      1.92970      2.79232         0.069033      0.000000     -0.224276
     10.91180      1.92970      0.57055        -0.025112      0.000000      0.613354
      8.66200      1.92970      4.21115         0.028252      0.000000      0.029460
     20.44216      0.00000      5.93473         0.003120     -0.000000     -0.004236
      4.49623      0.00000      0.60926        -0.511164     -0.000000     -0.257428
     16.18265      0.00000      5.76600         0.019679     -0.000000     -0.003562
      0.30895      0.00000      0.47684        -0.048260     -0.000000      0.264344
     18.28315      1.92970      8.06459        -0.003038     -0.000000      0.020696
      2.34131      1.92970      2.75597        -0.099373     -0.000000     -0.044794
      7.93714      0.00000      1.20531         0.176659     -0.000000      0.170942
     12.16885      0.00000      5.88264         0.022506      0.000000     -0.016447
     22.08595      0.00000      0.51342         0.156313     -0.000000     -0.387810
      6.36962      1.92970      7.48421        -0.021001     -0.000000     -0.003022
 -----------------------------------------------------------------------------------
    total drift:                                0.001670     -0.000000     -0.000967


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.25023655 eV

  energy  without entropy=     -130.26827620  energy(sigma->0) =     -130.25624977
 
 d Force = 0.9243453E-03[ 0.656E-03, 0.119E-02]  d Energy = 0.8981556E-03 0.262E-04
 d Force =-0.1076763E+00[-0.113E+00,-0.103E+00]  d Ewald  =-0.1076770E+00 0.697E-06


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


    POTLOK:  cpu time      0.0356: real time      0.0356


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


 stress matrix after NEB project (eV)
     -0.47625      0.00000     -0.05443
      0.00000     -3.97174      0.00000
     -0.05443      0.00000     -2.07153
  FORCES: max atom, RMS     0.040817    0.015751
  FORCE total and by dimension    0.086274    0.029460
  Stress total and by dimension    4.505408    3.971739
 Conjugate gradient step on ions:
 trial-energy change:   -0.000898  1 .order   -0.000924   -0.001193   -0.000656
  (g-gl).g = 0.707E-03      g.g   = 0.804E-03  gl.gl    = 0.713E-03
 g(Force)  = 0.804E-03   g(Stress)= 0.000E+00 ortho     = 0.173E-05
 gamma     =   0.99151
 trial     =   1.48068
 opt step  =   3.28699  (harmonic =   3.28699) maximal distance =0.01341894
 next E    =  -130.250663   (d E  =  -0.00132)


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


    WAVPRE:  cpu time      0.0081: real time      0.0202
    FEWALD:  cpu time      0.0005: real time      0.0005
    ORTHCH:  cpu time      0.1441: real time      0.1444
     LOOP+:  cpu time     11.5600: real time     11.6713


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


    POTLOK:  cpu time      0.0331: real time      0.0336
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6529: real time      1.6537
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0967: real time      0.0968
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7859: real time      1.7872

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.2378814E-02  (-0.4660262E-01)
 number of electron     167.9999925 magnetization 
 augmentation part      -24.6666235 magnetization 

 Broyden mixing:
  rms(total) = 0.37094E-01    rms(broyden)= 0.37092E-01
  rms(prec ) = 0.37403E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.25825842
  -Hartree energ DENC   =    -21101.01200308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50247574
  PAW double counting   =     12709.40180333   -12006.97470525
  entropy T*S    EENTRO =         0.01803543
  eigenvalues    EBANDS =     -1257.79147181
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24786637 eV

  energy without entropy =     -130.26590179  energy(sigma->0) =     -130.25387818


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




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


    POTLOK:  cpu time      0.0347: real time      0.0458
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.8886: real time      1.8902
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0968: real time      0.0968
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0235: real time      2.0362

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2912288E-02  (-0.3442057E-02)
 number of electron     167.9999925 magnetization 
 augmentation part      -24.6671872 magnetization 

 Broyden mixing:
  rms(total) = 0.16755E-01    rms(broyden)= 0.16753E-01
  rms(prec ) = 0.17030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7130
  0.7130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.25825842
  -Hartree energ DENC   =    -21101.02035998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.49995502
  PAW double counting   =     12708.35666899   -12005.92862705
  entropy T*S    EENTRO =         0.01804676
  eigenvalues    EBANDS =     -1257.78950311
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25077865 eV

  energy without entropy =     -130.26882541  energy(sigma->0) =     -130.25679424


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0346: real time      0.0463
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0075: real time      2.0151
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0976: real time      0.0977
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.1430: real time      2.1623

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.8266003E-04  (-0.8304349E-04)
 number of electron     167.9999925 magnetization 
 augmentation part      -24.6673016 magnetization 

 Broyden mixing:
  rms(total) = 0.11215E-01    rms(broyden)= 0.11215E-01
  rms(prec ) = 0.11386E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  0.7948  0.7948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.25825842
  -Hartree energ DENC   =    -21101.00671429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50102387
  PAW double counting   =     12707.26618829   -12004.83720548
  entropy T*S    EENTRO =         0.01799921
  eigenvalues    EBANDS =     -1257.80289061
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25069599 eV

  energy without entropy =     -130.26869521  energy(sigma->0) =     -130.25669573


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0325: real time      0.0441
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9146: real time      1.9424
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0972: real time      0.0972
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0479: real time      2.0874

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.4708283E-04  (-0.1581490E-04)
 number of electron     167.9999925 magnetization 
 augmentation part      -24.6674210 magnetization 

 Broyden mixing:
  rms(total) = 0.77030E-02    rms(broyden)= 0.77030E-02
  rms(prec ) = 0.77819E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0549
  0.7777  1.1935  1.1935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.25825842
  -Hartree energ DENC   =    -21100.99463498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50136308
  PAW double counting   =     12706.59400249   -12004.16462325
  entropy T*S    EENTRO =         0.01798259
  eigenvalues    EBANDS =     -1257.81496343
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25064891 eV

  energy without entropy =     -130.26863150  energy(sigma->0) =     -130.25664311


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0344: real time      0.0461
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.8221: real time      1.8292
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0975: real time      0.0975
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.9576: real time      1.9765

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1430206E-04  (-0.4281704E-05)
 number of electron     167.9999925 magnetization 
 augmentation part      -24.6674700 magnetization 

 Broyden mixing:
  rms(total) = 0.44439E-02    rms(broyden)= 0.44438E-02
  rms(prec ) = 0.44836E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2855
  2.3851  0.9985  0.8791  0.8791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.25825842
  -Hartree energ DENC   =    -21100.98883176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50125787
  PAW double counting   =     12705.51192527   -12003.08232005
  entropy T*S    EENTRO =         0.01797306
  eigenvalues    EBANDS =     -1257.82107401
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25063461 eV

  energy without entropy =     -130.26860767  energy(sigma->0) =     -130.25662563


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0349: real time      0.0465
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.7799: real time      1.7810
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.8175: real time      1.8303

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.2173043E-05  (-0.6159303E-05)
 number of electron     167.9999925 magnetization 
 augmentation part      -24.6674700 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15051.25825842
  -Hartree energ DENC   =    -21100.97384522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50155002
  PAW double counting   =     12704.28714367   -12001.85709340
  entropy T*S    EENTRO =         0.01795819
  eigenvalues    EBANDS =     -1257.83619641
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25063244 eV

  energy without entropy =     -130.26859062  energy(sigma->0) =     -130.25661850


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5955       2 -95.4142       3 -95.6555       4 -94.5723       5 -95.3874
       6 -95.6577       7 -94.4554       8 -95.2729       9 -95.4254      10 -94.4822
      11 -95.3769      12 -95.4445      13 -92.2460      14 -92.5338      15 -93.0781
      16 -93.3494      17 -93.3387      18 -93.6572      19 -92.1573      20 -92.5908
      21 -93.3109      22 -93.1629      23 -93.4062      24 -93.6788      25 -93.4176
      26 -93.6884      27 -92.6842      28 -93.5159      29 -93.5606      30 -92.6817
 
 
 
 E-fermi :  -1.5925     XC(G=0):  -3.5736     alpha+bet : -3.4022

 Fermi energy:        -1.5925054763

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5551      2.00000
      2     -16.3191      2.00000
      3     -15.9473      2.00000
      4     -15.7772      2.00000
      5     -15.5090      2.00000
      6     -15.3882      2.00000
      7     -15.1874      2.00000
      8     -14.9109      2.00000
      9     -14.8327      2.00000
     10     -14.6622      2.00000
     11     -14.5568      2.00000
     12     -14.4797      2.00000
     13     -14.3630      2.00000
     14     -14.3169      2.00000
     15     -14.2635      2.00000
     16     -13.7774      2.00000
     17     -13.4906      2.00000
     18     -13.4542      2.00000
     19     -11.3281      2.00000
     20     -11.1014      2.00000
     21     -10.9366      2.00000
     22     -10.5983      2.00000
     23     -10.3445      2.00000
     24     -10.0656      2.00000
     25      -9.8275      2.00000
     26      -9.7135      2.00000
     27      -9.1202      2.00000
     28      -8.9800      2.00000
     29      -8.9391      2.00000
     30      -8.1069      2.00000
     31      -6.9681      2.00000
     32      -6.7421      2.00000
     33      -6.4941      2.00000
     34      -6.2506      2.00000
     35      -6.1325      2.00000
     36      -6.0333      2.00000
     37      -5.9246      2.00000
     38      -5.7336      2.00000
     39      -5.5243      2.00000
     40      -5.4761      2.00000
     41      -5.4179      2.00000
     42      -5.3048      2.00000
     43      -5.2067      2.00000
     44      -5.1283      2.00000
     45      -5.0548      2.00000
     46      -4.8986      2.00000
     47      -4.8476      2.00000
     48      -4.7119      2.00000
     49      -4.6795      2.00000
     50      -4.6357      2.00000
     51      -4.5435      2.00000
     52      -4.4265      2.00000
     53      -4.4006      2.00000
     54      -4.3232      2.00000
     55      -4.3176      2.00000
     56      -4.2340      2.00000
     57      -4.2245      2.00000
     58      -3.9778      2.00000
     59      -3.9011      2.00000
     60      -3.8865      2.00000
     61      -3.7886      2.00000
     62      -3.7128      2.00000
     63      -3.6782      2.00000
     64      -3.6275      2.00000
     65      -3.5827      2.00000
     66      -3.5235      2.00000
     67      -3.4037      2.00000
     68      -3.3859      2.00000
     69      -3.3146      2.00000
     70      -3.2518      2.00000
     71      -3.1861      2.00000
     72      -3.0853      2.00000
     73      -2.9982      2.00000
     74      -2.8895      2.00000
     75      -2.8320      2.00000
     76      -2.6953      2.00000
     77      -2.6935      2.00000
     78      -2.6290      2.00000
     79      -2.5333      2.00000
     80      -2.5331      2.00000
     81      -2.3383      2.00000
     82      -2.0783      2.00316
     83      -1.8142      2.06608
     84      -1.6861      1.70418
     85      -1.1996     -0.01790
     86      -1.1615     -0.00938
     87      -0.8816     -0.00001
     88      -0.8014     -0.00000
     89      -0.5899     -0.00000
     90      -0.5107     -0.00000
     91      -0.4217     -0.00000
     92      -0.1921     -0.00000
     93      -0.0950     -0.00000
     94      -0.0498     -0.00000
     95       0.1963     -0.00000
     96       0.1977     -0.00000
     97       0.2151     -0.00000
     98       0.3731     -0.00000
     99       0.3956     -0.00000
    100       0.5038     -0.00000
    101       0.5630     -0.00000
    102       0.6607     -0.00000
    103       0.8272     -0.00000
    104       0.9185     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4683      2.00000
      2     -16.2327      2.00000
      3     -15.8644      2.00000
      4     -15.6960      2.00000
      5     -15.4239      2.00000
      6     -15.3116      2.00000
      7     -15.1170      2.00000
      8     -14.8326      2.00000
      9     -14.7676      2.00000
     10     -14.5979      2.00000
     11     -14.5350      2.00000
     12     -14.4398      2.00000
     13     -14.3261      2.00000
     14     -14.2525      2.00000
     15     -14.2448      2.00000
     16     -13.7112      2.00000
     17     -13.4480      2.00000
     18     -13.4397      2.00000
     19     -11.3823      2.00000
     20     -11.1456      2.00000
     21     -10.9429      2.00000
     22     -10.6151      2.00000
     23     -10.3814      2.00000
     24     -10.1104      2.00000
     25      -9.8654      2.00000
     26      -9.7487      2.00000
     27      -9.2544      2.00000
     28      -9.0800      2.00000
     29      -9.0267      2.00000
     30      -8.2434      2.00000
     31      -6.9064      2.00000
     32      -6.6865      2.00000
     33      -6.4767      2.00000
     34      -6.4507      2.00000
     35      -6.3003      2.00000
     36      -6.1359      2.00000
     37      -6.0730      2.00000
     38      -5.9201      2.00000
     39      -5.8373      2.00000
     40      -5.6716      2.00000
     41      -5.6064      2.00000
     42      -5.4560      2.00000
     43      -5.4518      2.00000
     44      -5.4096      2.00000
     45      -5.2836      2.00000
     46      -5.1069      2.00000
     47      -5.0775      2.00000
     48      -4.9340      2.00000
     49      -4.9191      2.00000
     50      -4.8225      2.00000
     51      -4.6241      2.00000
     52      -4.5908      2.00000
     53      -4.5279      2.00000
     54      -4.4975      2.00000
     55      -4.4528      2.00000
     56      -4.4242      2.00000
     57      -4.2882      2.00000
     58      -4.1785      2.00000
     59      -4.1270      2.00000
     60      -3.9774      2.00000
     61      -3.9512      2.00000
     62      -3.9206      2.00000
     63      -3.7436      2.00000
     64      -3.7093      2.00000
     65      -3.5898      2.00000
     66      -3.5601      2.00000
     67      -3.4522      2.00000
     68      -3.3833      2.00000
     69      -3.2290      2.00000
     70      -3.1369      2.00000
     71      -3.0955      2.00000
     72      -3.0756      2.00000
     73      -2.9596      2.00000
     74      -2.9045      2.00000
     75      -2.8472      2.00000
     76      -2.7671      2.00000
     77      -2.7550      2.00000
     78      -2.6651      2.00000
     79      -2.5788      2.00000
     80      -2.5449      2.00000
     81      -2.0774      2.00322
     82      -1.9826      2.01870
     83      -1.8238      2.06935
     84      -1.7453      1.96056
     85      -1.0835     -0.00189
     86      -0.7105     -0.00000
     87      -0.6058     -0.00000
     88      -0.4415     -0.00000
     89      -0.3189     -0.00000
     90      -0.2743     -0.00000
     91      -0.1807     -0.00000
     92      -0.0979     -0.00000
     93       0.0406     -0.00000
     94       0.1299     -0.00000
     95       0.1829     -0.00000
     96       0.3098     -0.00000
     97       0.3237     -0.00000
     98       0.4091     -0.00000
     99       0.5606     -0.00000
    100       0.6131     -0.00000
    101       0.6928     -0.00000
    102       0.7993     -0.00000
    103       0.8379     -0.00000
    104       0.9134     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2158      2.00000
      2     -15.9815      2.00000
      3     -15.6281      2.00000
      4     -15.4639      2.00000
      5     -15.1799      2.00000
      6     -15.0965      2.00000
      7     -14.9276      2.00000
      8     -14.6136      2.00000
      9     -14.6035      2.00000
     10     -14.5185      2.00000
     11     -14.4110      2.00000
     12     -14.3311      2.00000
     13     -14.2492      2.00000
     14     -14.2355      2.00000
     15     -14.0504      2.00000
     16     -13.5444      2.00000
     17     -13.4290      2.00000
     18     -13.3245      2.00000
     19     -11.5258      2.00000
     20     -11.2671      2.00000
     21     -10.9953      2.00000
     22     -10.7050      2.00000
     23     -10.4846      2.00000
     24     -10.2786      2.00000
     25     -10.0562      2.00000
     26      -9.8531      2.00000
     27      -9.6734      2.00000
     28      -9.4935      2.00000
     29      -9.2287      2.00000
     30      -8.6623      2.00000
     31      -7.0860      2.00000
     32      -6.9295      2.00000
     33      -6.8461      2.00000
     34      -6.6577      2.00000
     35      -6.6050      2.00000
     36      -6.4643      2.00000
     37      -6.2545      2.00000
     38      -6.1750      2.00000
     39      -6.0743      2.00000
     40      -5.9609      2.00000
     41      -5.9059      2.00000
     42      -5.7883      2.00000
     43      -5.7602      2.00000
     44      -5.7220      2.00000
     45      -5.6335      2.00000
     46      -5.5038      2.00000
     47      -5.3630      2.00000
     48      -5.3107      2.00000
     49      -5.2634      2.00000
     50      -5.1249      2.00000
     51      -5.0881      2.00000
     52      -4.9803      2.00000
     53      -4.8025      2.00000
     54      -4.7414      2.00000
     55      -4.6747      2.00000
     56      -4.5781      2.00000
     57      -4.4799      2.00000
     58      -4.4152      2.00000
     59      -4.2988      2.00000
     60      -4.2469      2.00000
     61      -4.1300      2.00000
     62      -4.0729      2.00000
     63      -4.0020      2.00000
     64      -3.8378      2.00000
     65      -3.6263      2.00000
     66      -3.5658      2.00000
     67      -3.4321      2.00000
     68      -3.4119      2.00000
     69      -3.3964      2.00000
     70      -3.3524      2.00000
     71      -3.1897      2.00000
     72      -3.1130      2.00000
     73      -3.0817      2.00000
     74      -2.9918      2.00000
     75      -2.9680      2.00000
     76      -2.9113      2.00000
     77      -2.8769      2.00000
     78      -2.8212      2.00000
     79      -2.7378      2.00000
     80      -2.4419      2.00000
     81      -2.2554      2.00003
     82      -2.1515      2.00056
     83      -1.9775      2.02023
     84      -1.9288      2.03874
     85      -0.8489     -0.00000
     86      -0.4943     -0.00000
     87      -0.3880     -0.00000
     88      -0.2834     -0.00000
     89      -0.1038     -0.00000
     90      -0.0239     -0.00000
     91       0.0838     -0.00000
     92       0.1913     -0.00000
     93       0.4059     -0.00000
     94       0.4488     -0.00000
     95       0.5651     -0.00000
     96       0.6051     -0.00000
     97       0.6556     -0.00000
     98       0.7300     -0.00000
     99       0.8476     -0.00000
    100       0.8713     -0.00000
    101       0.9343     -0.00000
    102       0.9834     -0.00000
    103       1.0341     -0.00000
    104       1.1773     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8244      2.00000
      2     -15.5927      2.00000
      3     -15.2828      2.00000
      4     -15.1217      2.00000
      5     -14.8570      2.00000
      6     -14.7629      2.00000
      7     -14.6979      2.00000
      8     -14.6143      2.00000
      9     -14.4265      2.00000
     10     -14.3637      2.00000
     11     -14.2993      2.00000
     12     -14.2011      2.00000
     13     -14.1563      2.00000
     14     -14.1359      2.00000
     15     -13.8221      2.00000
     16     -13.5536      2.00000
     17     -13.3186      2.00000
     18     -13.1466      2.00000
     19     -11.6320      2.00000
     20     -11.3704      2.00000
     21     -11.1184      2.00000
     22     -10.9070      2.00000
     23     -10.6202      2.00000
     24     -10.5449      2.00000
     25     -10.4544      2.00000
     26     -10.3108      2.00000
     27     -10.1161      2.00000
     28     -10.0417      2.00000
     29      -9.6045      2.00000
     30      -9.2855      2.00000
     31      -7.4756      2.00000
     32      -7.3816      2.00000
     33      -7.2398      2.00000
     34      -7.0975      2.00000
     35      -6.4905      2.00000
     36      -6.4230      2.00000
     37      -6.3892      2.00000
     38      -6.3412      2.00000
     39      -6.2976      2.00000
     40      -6.2381      2.00000
     41      -6.1990      2.00000
     42      -6.0852      2.00000
     43      -5.9339      2.00000
     44      -5.8192      2.00000
     45      -5.7589      2.00000
     46      -5.6259      2.00000
     47      -5.5828      2.00000
     48      -5.4282      2.00000
     49      -5.3224      2.00000
     50      -5.3110      2.00000
     51      -5.2002      2.00000
     52      -5.0628      2.00000
     53      -4.9856      2.00000
     54      -4.9146      2.00000
     55      -4.8265      2.00000
     56      -4.8016      2.00000
     57      -4.6330      2.00000
     58      -4.6265      2.00000
     59      -4.5612      2.00000
     60      -4.4931      2.00000
     61      -4.3718      2.00000
     62      -4.2451      2.00000
     63      -4.0136      2.00000
     64      -3.9413      2.00000
     65      -3.8919      2.00000
     66      -3.8370      2.00000
     67      -3.7856      2.00000
     68      -3.6512      2.00000
     69      -3.5902      2.00000
     70      -3.5252      2.00000
     71      -3.4575      2.00000
     72      -3.3402      2.00000
     73      -3.2838      2.00000
     74      -3.2304      2.00000
     75      -3.1056      2.00000
     76      -3.0384      2.00000
     77      -2.9717      2.00000
     78      -2.9070      2.00000
     79      -2.8528      2.00000
     80      -2.6666      2.00000
     81      -2.5887      2.00000
     82      -2.3001      2.00001
     83      -2.1859      2.00022
     84      -2.0303      2.00829
     85      -0.5655     -0.00000
     86      -0.3901     -0.00000
     87      -0.2966     -0.00000
     88      -0.2417     -0.00000
     89      -0.0308     -0.00000
     90       0.0022     -0.00000
     91       0.1217     -0.00000
     92       0.2404     -0.00000
     93       0.5306     -0.00000
     94       0.5914     -0.00000
     95       0.6824     -0.00000
     96       0.7605     -0.00000
     97       0.8466     -0.00000
     98       0.8525     -0.00000
     99       0.9097     -0.00000
    100       0.9341     -0.00000
    101       1.0346     -0.00000
    102       1.1434     -0.00000
    103       1.2132     -0.00000
    104       1.3572     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3520      2.00000
      2     -15.1243      2.00000
      3     -14.9331      2.00000
      4     -14.9020      2.00000
      5     -14.7660      2.00000
      6     -14.7208      2.00000
      7     -14.6768      2.00000
      8     -14.5486      2.00000
      9     -14.3211      2.00000
     10     -14.3135      2.00000
     11     -14.2161      2.00000
     12     -14.0629      2.00000
     13     -14.0093      2.00000
     14     -13.9145      2.00000
     15     -13.8294      2.00000
     16     -13.7415      2.00000
     17     -13.1802      2.00000
     18     -12.9916      2.00000
     19     -11.4786      2.00000
     20     -11.2828      2.00000
     21     -11.1700      2.00000
     22     -11.0916      2.00000
     23     -10.9869      2.00000
     24     -10.9637      2.00000
     25     -10.8454      2.00000
     26     -10.7155      2.00000
     27     -10.4211      2.00000
     28     -10.2026      2.00000
     29      -9.9780      2.00000
     30      -9.9023      2.00000
     31      -7.6482      2.00000
     32      -7.6256      2.00000
     33      -7.3696      2.00000
     34      -7.3370      2.00000
     35      -6.5686      2.00000
     36      -6.5373      2.00000
     37      -6.4832      2.00000
     38      -6.3470      2.00000
     39      -6.2878      2.00000
     40      -6.2184      2.00000
     41      -6.1664      2.00000
     42      -6.0490      2.00000
     43      -5.9986      2.00000
     44      -5.8469      2.00000
     45      -5.8224      2.00000
     46      -5.7077      2.00000
     47      -5.5383      2.00000
     48      -5.4769      2.00000
     49      -5.3592      2.00000
     50      -5.2686      2.00000
     51      -5.1959      2.00000
     52      -5.1657      2.00000
     53      -5.0970      2.00000
     54      -5.0551      2.00000
     55      -4.9804      2.00000
     56      -4.9268      2.00000
     57      -4.8510      2.00000
     58      -4.7795      2.00000
     59      -4.7079      2.00000
     60      -4.5768      2.00000
     61      -4.5338      2.00000
     62      -4.3963      2.00000
     63      -4.2439      2.00000
     64      -4.1656      2.00000
     65      -3.9799      2.00000
     66      -3.9467      2.00000
     67      -3.8519      2.00000
     68      -3.7871      2.00000
     69      -3.7255      2.00000
     70      -3.6423      2.00000
     71      -3.6260      2.00000
     72      -3.5957      2.00000
     73      -3.5422      2.00000
     74      -3.4683      2.00000
     75      -3.1516      2.00000
     76      -3.0590      2.00000
     77      -2.9567      2.00000
     78      -2.9299      2.00000
     79      -2.8952      2.00000
     80      -2.8729      2.00000
     81      -2.7499      2.00000
     82      -2.5905      2.00000
     83      -2.1801      2.00026
     84      -2.0281      2.00864
     85      -0.4258     -0.00000
     86      -0.2807     -0.00000
     87      -0.1979     -0.00000
     88      -0.0561     -0.00000
     89       0.0122     -0.00000
     90       0.1967     -0.00000
     91       0.2423     -0.00000
     92       0.3008     -0.00000
     93       0.4877     -0.00000
     94       0.5743     -0.00000
     95       0.6464     -0.00000
     96       0.7088     -0.00000
     97       0.7231     -0.00000
     98       0.8274     -0.00000
     99       0.8713     -0.00000
    100       0.8818     -0.00000
    101       1.0018     -0.00000
    102       1.0671     -0.00000
    103       1.1604     -0.00000
    104       1.2034     -0.00000


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


 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
 42.407 -71.819   0.000  -0.024  -0.056   0.000  -0.039  -0.091
-71.819 124.125  -0.000   0.040   0.094  -0.000   0.065   0.151
  0.000  -0.000   9.657   0.000   0.000  15.388   0.000   0.000
 -0.024   0.040   0.000   9.655  -0.002   0.000  15.386  -0.003
 -0.056   0.094   0.000  -0.002   9.652   0.000  -0.003  15.381
  0.000  -0.000  15.388   0.000   0.000  24.532   0.000   0.000
 -0.039   0.065   0.000  15.386  -0.003   0.000  24.528  -0.004
 -0.091   0.151   0.000  -0.003  15.381   0.000  -0.004  24.520
  0.000  -0.000  -0.004  -0.000   0.000  -0.008  -0.000   0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.001  -0.000  -0.002   0.003  -0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.002
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.113   0.252   0.000  -0.027  -0.062   0.000   0.000  -0.000   0.025   0.010
 -0.023   0.013   0.000  -0.045  -0.098   0.000   0.013   0.026   0.000   0.000   0.001  -0.005  -0.003
  0.000   0.000   2.445   0.000   0.000  -0.722   0.000   0.000  -0.071   0.015   0.000   0.000   0.000
  0.113  -0.045   0.000   2.669   0.336   0.000  -0.807  -0.110   0.000   0.000  -0.040  -0.135  -0.068
  0.252  -0.098   0.000   0.336   2.842   0.000  -0.110  -0.823   0.000   0.000   0.015  -0.107  -0.093
  0.000   0.000  -0.722   0.000   0.000   0.234   0.000   0.000   0.020  -0.005   0.000   0.000   0.000
 -0.027   0.013   0.000  -0.807  -0.110   0.000   0.268   0.042   0.000   0.000   0.012   0.042   0.021
 -0.062   0.026   0.000  -0.110  -0.823   0.000   0.042   0.268   0.000   0.000  -0.005   0.036   0.030
  0.000   0.000  -0.071   0.000   0.000   0.020   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.015   0.000   0.000  -0.005   0.000   0.000  -0.016   0.034   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.040   0.015   0.000   0.012  -0.005   0.000   0.000   0.011   0.002   0.000
  0.025  -0.005   0.000  -0.135  -0.107   0.000   0.042   0.036   0.000   0.000   0.002   0.033   0.015
  0.010  -0.003   0.000  -0.068  -0.093   0.000   0.021   0.030   0.000   0.000   0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0989: real time      0.0989
    FORLOC:  cpu time      0.0037: real time      0.0037
    FORNL :  cpu time      0.4877: real time      0.4918
    STRESS:  cpu time      0.9147: real time      0.9149
    FORCOR:  cpu time      0.0346: real time      0.0346
    FORHAR:  cpu time      0.0111: real time      0.0111
    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    22.18944    22.18944    22.18944
  Ewald   15330.53297 19466.97441-19746.26621    -0.00000     0.00000   138.98458
  Hartree 16971.17332 20588.26582-16458.46854     0.00000    -0.00000   277.31161
  E(xc)    -614.34898  -613.36297  -618.52890    -0.00000     0.00000    -1.73271
  Local  -35320.15713-43054.52088 33166.27448     0.00000    -0.00000  -425.43532
  n-local  2287.21638  2289.38204  2310.64754     0.00000     0.00000     9.15335
  augment  -522.28323  -519.67230  -527.76831     0.00000    -0.00000    -2.68559
  Kinetic  1845.12439  1816.81166  1849.73521     0.00000     0.00000     4.31974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.55283    -3.93278    -2.18527     0.00000     0.00000    -0.08432
  in kB      -0.37763    -2.68639    -1.49271     0.00000     0.00000    -0.05760
  external pressure =       -1.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.356E+02 -.946E-13 -.195E+03   0.447E+02 -.293E-14 0.199E+03   -.914E+01 0.317E-24 -.401E+01   -.115E-02 0.161E-14 -.557E-02
   -.522E+02 0.318E-12 0.898E+02   0.542E+02 -.845E-14 -.100E+03   -.199E+01 -.188E-25 0.103E+02   0.404E-02 -.771E-14 -.101E-02
   0.819E+02 0.361E-12 0.346E+03   -.800E+02 -.699E-14 -.356E+03   -.225E+01 0.402E-25 0.108E+02   -.260E-03 0.787E-15 0.116E-02
   0.168E+02 0.785E-12 0.181E+03   -.260E+02 0.400E-14 -.185E+03   0.913E+01 -.770E-24 0.380E+01   -.385E-02 -.583E-14 -.197E-02
   -.750E+02 0.173E-12 -.332E+03   0.723E+02 -.150E-14 0.342E+03   0.268E+01 -.150E-24 -.104E+02   0.148E-02 0.168E-13 -.330E-03
   0.606E+02 -.262E-12 -.921E+02   -.626E+02 -.798E-14 0.103E+03   0.218E+01 -.199E-25 -.108E+02   -.119E-03 -.365E-16 -.204E-03
   0.170E+03 -.341E-12 -.214E+03   -.173E+03 -.280E-14 0.202E+03   0.346E+01 0.585E-24 0.117E+02   -.789E-02 0.773E-15 -.393E-02
   -.139E+02 0.332E-12 -.350E+03   0.216E+02 -.310E-14 0.359E+03   -.779E+01 -.119E-24 -.937E+01   0.680E-02 -.722E-14 0.932E-03
   0.476E+02 -.292E-13 0.180E+02   -.394E+02 -.400E-14 -.102E+02   -.849E+01 -.107E-24 -.754E+01   -.751E-03 0.260E-14 -.425E-03
   -.186E+03 0.277E-12 0.199E+03   0.190E+03 -.798E-14 -.188E+03   -.400E+01 0.438E-25 -.114E+02   0.233E-02 -.930E-16 -.237E-02
   -.277E+02 0.335E-11 -.153E+02   0.189E+02 0.280E-14 0.810E+01   0.881E+01 0.305E-24 0.726E+01   -.220E-02 -.107E-13 -.231E-02
   0.825E+01 -.480E-12 0.364E+03   -.146E+02 -.527E-14 -.373E+03   0.700E+01 -.794E-25 0.968E+01   -.175E-02 -.179E-14 0.142E-02
   0.215E+03 0.181E-12 -.433E+03   -.217E+03 0.340E-14 0.438E+03   0.221E+01 -.339E-24 -.482E+01   -.140E-01 0.380E-14 -.911E-02
   0.128E+03 0.675E-13 -.317E+02   -.132E+03 -.576E-14 0.304E+02   0.390E+01 -.497E-24 0.129E+01   -.117E-01 -.331E-14 -.354E-02
   0.566E+02 -.756E-12 -.389E+03   -.616E+02 0.232E-14 0.389E+03   0.506E+01 -.428E-24 0.202E+00   0.107E-01 0.323E-13 0.953E-03
   0.177E+03 -.463E-12 0.219E+03   -.182E+03 0.391E-14 -.222E+03   0.479E+01 -.626E-26 0.233E+01   -.545E-03 -.185E-13 0.580E-03
   -.389E+02 -.406E-12 -.393E+03   0.380E+02 -.533E-14 0.397E+03   0.858E+00 0.314E-26 -.398E+01   0.686E-02 -.128E-13 -.151E-02
   0.752E+02 -.119E-11 -.827E+02   -.761E+02 -.731E-15 0.865E+02   0.976E+00 -.184E-25 -.395E+01   -.311E-03 0.158E-14 -.632E-03
   -.221E+03 -.514E-12 0.433E+03   0.222E+03 0.115E-13 -.438E+03   -.148E+01 0.668E-26 0.561E+01   0.193E-02 0.645E-14 -.255E-02
   -.146E+03 0.136E-12 0.106E+02   0.150E+03 -.444E-14 -.944E+01   -.374E+01 -.238E-24 -.116E+01   0.147E-03 -.356E-14 0.254E-02
   -.160E+03 0.357E-13 -.219E+03   0.165E+03 -.415E-14 0.222E+03   -.463E+01 0.306E-24 -.258E+01   -.348E-02 0.613E-14 -.642E-02
   -.551E+02 -.627E-13 0.391E+03   0.599E+02 0.102E-13 -.390E+03   -.530E+01 -.199E-24 -.965E+00   -.322E-02 0.670E-14 0.741E-03
   -.620E+02 -.811E-14 0.967E+02   0.628E+02 0.153E-13 -.101E+03   -.756E+00 0.195E-25 0.405E+01   0.603E-02 0.216E-13 -.360E-02
   0.404E+02 0.343E-13 0.397E+03   -.394E+02 0.469E-14 -.401E+03   -.110E+01 -.225E-25 0.388E+01   -.102E-02 -.130E-14 0.142E-02
   -.176E+03 0.203E-11 -.395E+03   0.180E+03 -.563E-14 0.398E+03   -.349E+01 -.485E-25 -.318E+01   0.396E-02 -.742E-13 0.314E-02
   0.366E+02 0.185E-12 -.237E+02   -.330E+02 0.954E-14 0.269E+02   -.369E+01 -.667E-27 -.328E+01   -.150E-02 -.215E-14 0.120E-02
   -.650E+02 0.680E-13 0.433E+03   0.643E+02 -.588E-14 -.438E+03   0.889E+00 0.179E-24 0.489E+01   -.769E-03 0.600E-14 -.321E-02
   -.322E+02 -.895E-13 0.295E+02   0.288E+02 0.587E-14 -.329E+02   0.334E+01 0.225E-25 0.344E+01   0.148E-01 -.163E-14 -.795E-02
   0.189E+03 -.370E-13 0.402E+03   -.193E+03 0.290E-14 -.405E+03   0.364E+01 -.134E-25 0.301E+01   0.351E-03 0.663E-14 0.155E-02
   0.432E+02 -.184E-13 -.442E+03   -.421E+02 0.667E-15 0.447E+03   -.113E+01 -.218E-24 -.476E+01   -.141E-01 0.185E-14 -.663E-02
 -----------------------------------------------------------------------------------------------
   0.401E-01 0.358E-11 0.769E-01   -.995E-13 -.586E-14 0.000E+00   -.314E-01 -.146E-23 -.274E-01   -.920E-02 -.353E-13 -.476E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.55017      0.00000      5.99936        -0.024244     -0.000000      0.007787
     14.05826      1.92970      5.71973        -0.006198     -0.000000     -0.047900
     23.95766      1.92970      0.31466        -0.309716     -0.000000      0.318180
      6.74924      1.92970      2.66556        -0.073960      0.000000      0.000101
     16.44716     -0.00000      8.20612         0.020707     -0.000000      0.003906
      0.46960      0.00000      2.95473         0.141965     -0.000000     -0.254548
      4.01929      1.92970      6.58358         0.022986      0.000000      0.008019
     11.66459     -0.00000      8.34736        -0.007618     -0.000000     -0.027326
     21.58880      0.00000      2.99462        -0.291751     -0.000000      0.282883
     10.28747      0.00000      2.14245        -0.060731     -0.000000     -0.758678
     18.82310      1.92970      5.54122        -0.004094      0.000000      0.006984
      2.83872      1.92970      0.27477         0.622811     -0.000000      0.322945
      3.26894      0.00000      8.03328        -0.006569     -0.000000     -0.035273
      5.63274      0.00000      4.46097         0.047782     -0.000000      0.007875
     10.04282      1.92970      8.16271        -0.008284      0.000000     -0.001093
     19.93103      1.92970      2.66013         0.176322      0.000000     -0.049819
     14.29032      1.92970      8.14170         0.006655     -0.000000      0.028673
     24.11857      1.92970      2.79232         0.069338     -0.000000     -0.224390
     10.91180      1.92970      0.57055        -0.024278     -0.000000      0.615402
      8.66114      1.92970      4.21503         0.021770     -0.000000      0.012554
     20.44076      0.00000      5.92967         0.008740     -0.000000      0.003947
      4.49623      0.00000      0.60926        -0.510359     -0.000000     -0.257451
     16.18628      0.00000      5.76456         0.027714     -0.000000      0.024349
      0.30895      0.00000      0.47684        -0.047995     -0.000000      0.263956
     18.28742      1.92970      8.06686        -0.014998      0.000000      0.004884
      2.34131      1.92970      2.75597        -0.098977      0.000000     -0.045330
      7.93714      0.00000      1.20531         0.183037     -0.000000      0.173366
     12.17622      0.00000      5.87730         0.001516     -0.000000      0.007999
     22.08595      0.00000      0.51342         0.156388     -0.000000     -0.390011
      6.36390      1.92970      7.48113        -0.017962     -0.000000     -0.001988
 -----------------------------------------------------------------------------------
    total drift:                               -0.000499      0.000000      0.001849


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.25063244 eV

  energy  without entropy=     -130.26859062  energy(sigma->0) =     -130.25661850
 
 d Force = 0.3834918E-03[-0.328E-04, 0.800E-03]  d Energy = 0.3958869E-03-0.124E-04
 d Force =-0.1446476E+00[-0.152E+00,-0.137E+00]  d Ewald  =-0.1446480E+00 0.414E-06


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


    POTLOK:  cpu time      0.0352: real time      0.0422


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


 stress matrix after NEB project (eV)
     -0.55283      0.00000     -0.08432
      0.00000     -3.93278      0.00000
     -0.08432      0.00000     -2.18527
  FORCES: max atom, RMS     0.048427    0.020152
  FORCE total and by dimension    0.110377    0.047900
  Stress total and by dimension    4.534532    3.932776


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


    WAVPRE:  cpu time      0.0084: real time      0.0213
    FEWALD:  cpu time      0.0006: real time      0.0006
    ORTHCH:  cpu time      0.1462: real time      0.1464
     LOOP+:  cpu time     13.5214: real time     13.6619


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


    POTLOK:  cpu time      0.0332: real time      0.0337
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.6597: real time      1.7016
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0965: real time      0.0965
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7926: real time      1.8350

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.1541516E-02  (-0.3759200E-01)
 number of electron     167.9999931 magnetization 
 augmentation part      -24.6674576 magnetization 

 Broyden mixing:
  rms(total) = 0.35237E-01    rms(broyden)= 0.35236E-01
  rms(prec ) = 0.35494E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15052.20431020
  -Hartree energ DENC   =    -21101.91020974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50191817
  PAW double counting   =     12704.22536610   -12001.79534512
  entropy T*S    EENTRO =         0.01797844
  eigenvalues    EBANDS =     -1257.84396715
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.24909309 eV

  energy without entropy =     -130.26707154  energy(sigma->0) =     -130.25508591


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0336: real time      0.0501
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      1.9368: real time      1.9415
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0971: real time      0.0971
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.0709: real time      2.0920

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2329236E-02  (-0.2742515E-02)
 number of electron     167.9999931 magnetization 
 augmentation part      -24.6675695 magnetization 

 Broyden mixing:
  rms(total) = 0.14030E-01    rms(broyden)= 0.14028E-01
  rms(prec ) = 0.14280E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7379
  0.7379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15052.20431020
  -Hartree energ DENC   =    -21101.86359003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50025529
  PAW double counting   =     12705.22615625   -12002.79607504
  entropy T*S    EENTRO =         0.01797415
  eigenvalues    EBANDS =     -1257.89463491
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25142233 eV

  energy without entropy =     -130.26939648  energy(sigma->0) =     -130.25741371


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0353: real time      0.0478
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      2.0244: real time      2.0260
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0989: real time      0.1001
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.1619: real time      2.1772

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.7048622E-04  (-0.6699049E-04)
 number of electron     167.9999931 magnetization 
 augmentation part      -24.6676614 magnetization 

 Broyden mixing:
  rms(total) = 0.98765E-02    rms(broyden)= 0.98765E-02
  rms(prec ) = 0.10017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8144
  0.8144  0.8144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15052.20431020
  -Hartree energ DENC   =    -21101.84629080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50104710
  PAW double counting   =     12704.60692865   -12002.17655501
  entropy T*S    EENTRO =         0.01792826
  eigenvalues    EBANDS =     -1257.91131838
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25135184 eV

  energy without entropy =     -130.26928010  energy(sigma->0) =     -130.25732793


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0340: real time      0.0451
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.9424: real time      1.9520
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0963: real time      0.0972
    MIXING:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0760: real time      2.0975

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.3708189E-04  (-0.1092174E-04)
 number of electron     167.9999931 magnetization 
 augmentation part      -24.6677287 magnetization 

 Broyden mixing:
  rms(total) = 0.66792E-02    rms(broyden)= 0.66792E-02
  rms(prec ) = 0.67510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0586
  0.7806  1.1977  1.1977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15052.20431020
  -Hartree energ DENC   =    -21101.83992729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50124406
  PAW double counting   =     12704.38808249   -12001.95770219
  entropy T*S    EENTRO =         0.01791424
  eigenvalues    EBANDS =     -1257.91744049
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25131476 eV

  energy without entropy =     -130.26922901  energy(sigma->0) =     -130.25728618


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0338: real time      0.0439
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      1.6999: real time      1.7012
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0950: real time      0.0984
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8326: real time      1.8473

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.1272339E-04  (-0.3368183E-05)
 number of electron     167.9999931 magnetization 
 augmentation part      -24.6677451 magnetization 

 Broyden mixing:
  rms(total) = 0.36128E-02    rms(broyden)= 0.36128E-02
  rms(prec ) = 0.36487E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3066
  2.5064  0.9619  0.8791  0.8791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15052.20431020
  -Hartree energ DENC   =    -21101.83635907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50102944
  PAW double counting   =     12703.97193048   -12001.54167472
  entropy T*S    EENTRO =         0.01790259
  eigenvalues    EBANDS =     -1257.92107442
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25130204 eV

  energy without entropy =     -130.26920463  energy(sigma->0) =     -130.25726957


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




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0341: real time      0.0436
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      1.7749: real time      1.7891
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.8116: real time      1.8352

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.1060575E-05  (-0.4646535E-05)
 number of electron     167.9999931 magnetization 
 augmentation part      -24.6677451 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.18944300
  Ewald energy   TEWEN  =     15052.20431020
  -Hartree energ DENC   =    -21101.82488230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -329.50105695
  PAW double counting   =     12703.51077427   -12001.08059576
  entropy T*S    EENTRO =         0.01788645
  eigenvalues    EBANDS =     -1257.93242924
  atomic energy  EATOM  =      6782.16524934
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.25130098 eV

  energy without entropy =     -130.26918743  energy(sigma->0) =     -130.25726313


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.5948       2 -95.4242       3 -95.6547       4 -94.5767       5 -95.3846
       6 -95.6571       7 -94.4533       8 -95.2716       9 -95.4239      10 -94.4847
      11 -95.3772      12 -95.4449      13 -92.2486      14 -92.5353      15 -93.0768
      16 -93.3490      17 -93.3349      18 -93.6563      19 -92.1598      20 -92.5917
      21 -93.3079      22 -93.1635      23 -93.4097      24 -93.6783      25 -93.4175
      26 -93.6880      27 -92.6868      28 -93.5250      29 -93.5593      30 -92.6794
 
 
 
 E-fermi :  -1.5941     XC(G=0):  -3.5774     alpha+bet : -3.4022

 Fermi energy:        -1.5940872479

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5544      2.00000
      2     -16.3168      2.00000
      3     -15.9469      2.00000
      4     -15.7786      2.00000
      5     -15.5096      2.00000
      6     -15.3887      2.00000
      7     -15.1838      2.00000
      8     -14.9136      2.00000
      9     -14.8321      2.00000
     10     -14.6626      2.00000
     11     -14.5562      2.00000
     12     -14.4800      2.00000
     13     -14.3659      2.00000
     14     -14.3213      2.00000
     15     -14.2628      2.00000
     16     -13.7796      2.00000
     17     -13.4934      2.00000
     18     -13.4552      2.00000
     19     -11.3274      2.00000
     20     -11.0989      2.00000
     21     -10.9372      2.00000
     22     -10.6020      2.00000
     23     -10.3463      2.00000
     24     -10.0662      2.00000
     25      -9.8276      2.00000
     26      -9.7144      2.00000
     27      -9.1201      2.00000
     28      -8.9802      2.00000
     29      -8.9391      2.00000
     30      -8.1065      2.00000
     31      -6.9675      2.00000
     32      -6.7425      2.00000
     33      -6.4933      2.00000
     34      -6.2504      2.00000
     35      -6.1356      2.00000
     36      -6.0303      2.00000
     37      -5.9245      2.00000
     38      -5.7330      2.00000
     39      -5.5249      2.00000
     40      -5.4770      2.00000
     41      -5.4173      2.00000
     42      -5.3048      2.00000
     43      -5.2083      2.00000
     44      -5.1282      2.00000
     45      -5.0548      2.00000
     46      -4.8984      2.00000
     47      -4.8467      2.00000
     48      -4.7105      2.00000
     49      -4.6776      2.00000
     50      -4.6377      2.00000
     51      -4.5430      2.00000
     52      -4.4259      2.00000
     53      -4.4016      2.00000
     54      -4.3245      2.00000
     55      -4.3236      2.00000
     56      -4.2379      2.00000
     57      -4.2269      2.00000
     58      -3.9781      2.00000
     59      -3.9038      2.00000
     60      -3.8881      2.00000
     61      -3.7931      2.00000
     62      -3.7121      2.00000
     63      -3.6775      2.00000
     64      -3.6259      2.00000
     65      -3.5824      2.00000
     66      -3.5284      2.00000
     67      -3.4033      2.00000
     68      -3.3882      2.00000
     69      -3.3123      2.00000
     70      -3.2521      2.00000
     71      -3.1864      2.00000
     72      -3.0855      2.00000
     73      -2.9996      2.00000
     74      -2.8905      2.00000
     75      -2.8324      2.00000
     76      -2.6954      2.00000
     77      -2.6951      2.00000
     78      -2.6292      2.00000
     79      -2.5351      2.00000
     80      -2.5339      2.00000
     81      -2.3379      2.00000
     82      -2.0800      2.00315
     83      -1.8146      2.06551
     84      -1.6880      1.70564
     85      -1.1995     -0.01743
     86      -1.1598     -0.00884
     87      -0.8804     -0.00001
     88      -0.8084     -0.00000
     89      -0.5911     -0.00000
     90      -0.5126     -0.00000
     91      -0.4224     -0.00000
     92      -0.1897     -0.00000
     93      -0.0941     -0.00000
     94      -0.0519     -0.00000
     95       0.1929     -0.00000
     96       0.1984     -0.00000
     97       0.2151     -0.00000
     98       0.3701     -0.00000
     99       0.3950     -0.00000
    100       0.5009     -0.00000
    101       0.5624     -0.00000
    102       0.6596     -0.00000
    103       0.8273     -0.00000
    104       0.9171     -0.00000

 k-point     2 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -16.4677      2.00000
      2     -16.2303      2.00000
      3     -15.8640      2.00000
      4     -15.6975      2.00000
      5     -15.4245      2.00000
      6     -15.3121      2.00000
      7     -15.1135      2.00000
      8     -14.8353      2.00000
      9     -14.7668      2.00000
     10     -14.5980      2.00000
     11     -14.5345      2.00000
     12     -14.4402      2.00000
     13     -14.3288      2.00000
     14     -14.2517      2.00000
     15     -14.2490      2.00000
     16     -13.7135      2.00000
     17     -13.4506      2.00000
     18     -13.4408      2.00000
     19     -11.3816      2.00000
     20     -11.1437      2.00000
     21     -10.9436      2.00000
     22     -10.6187      2.00000
     23     -10.3834      2.00000
     24     -10.1109      2.00000
     25      -9.8653      2.00000
     26      -9.7498      2.00000
     27      -9.2543      2.00000
     28      -9.0806      2.00000
     29      -9.0270      2.00000
     30      -8.2434      2.00000
     31      -6.9058      2.00000
     32      -6.6869      2.00000
     33      -6.4762      2.00000
     34      -6.4499      2.00000
     35      -6.3002      2.00000
     36      -6.1361      2.00000
     37      -6.0732      2.00000
     38      -5.9206      2.00000
     39      -5.8383      2.00000
     40      -5.6700      2.00000
     41      -5.6077      2.00000
     42      -5.4560      2.00000
     43      -5.4517      2.00000
     44      -5.4099      2.00000
     45      -5.2827      2.00000
     46      -5.1065      2.00000
     47      -5.0778      2.00000
     48      -4.9348      2.00000
     49      -4.9217      2.00000
     50      -4.8242      2.00000
     51      -4.6274      2.00000
     52      -4.5914      2.00000
     53      -4.5287      2.00000
     54      -4.4983      2.00000
     55      -4.4552      2.00000
     56      -4.4251      2.00000
     57      -4.2900      2.00000
     58      -4.1789      2.00000
     59      -4.1272      2.00000
     60      -3.9777      2.00000
     61      -3.9533      2.00000
     62      -3.9231      2.00000
     63      -3.7426      2.00000
     64      -3.7108      2.00000
     65      -3.5912      2.00000
     66      -3.5629      2.00000
     67      -3.4521      2.00000
     68      -3.3821      2.00000
     69      -3.2307      2.00000
     70      -3.1355      2.00000
     71      -3.0976      2.00000
     72      -3.0752      2.00000
     73      -2.9588      2.00000
     74      -2.9057      2.00000
     75      -2.8490      2.00000
     76      -2.7668      2.00000
     77      -2.7549      2.00000
     78      -2.6645      2.00000
     79      -2.5790      2.00000
     80      -2.5458      2.00000
     81      -2.0785      2.00326
     82      -1.9842      2.01871
     83      -1.8242      2.06904
     84      -1.7464      1.95919
     85      -1.0828     -0.00179
     86      -0.7169     -0.00000
     87      -0.6064     -0.00000
     88      -0.4418     -0.00000
     89      -0.3185     -0.00000
     90      -0.2738     -0.00000
     91      -0.1815     -0.00000
     92      -0.0972     -0.00000
     93       0.0384     -0.00000
     94       0.1300     -0.00000
     95       0.1830     -0.00000
     96       0.3091     -0.00000
     97       0.3229     -0.00000
     98       0.4080     -0.00000
     99       0.5581     -0.00000
    100       0.6121     -0.00000
    101       0.6924     -0.00000
    102       0.7997     -0.00000
    103       0.8354     -0.00000
    104       0.9127     -0.00000

 k-point     3 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -16.2151      2.00000
      2     -15.9789      2.00000
      3     -15.6277      2.00000
      4     -15.4657      2.00000
      5     -15.1803      2.00000
      6     -15.0972      2.00000
      7     -14.9244      2.00000
      8     -14.6157      2.00000
      9     -14.6024      2.00000
     10     -14.5175      2.00000
     11     -14.4104      2.00000
     12     -14.3314      2.00000
     13     -14.2491      2.00000
     14     -14.2374      2.00000
     15     -14.0543      2.00000
     16     -13.5464      2.00000
     17     -13.4303      2.00000
     18     -13.3272      2.00000
     19     -11.5252      2.00000
     20     -11.2669      2.00000
     21     -10.9961      2.00000
     22     -10.7080      2.00000
     23     -10.4869      2.00000
     24     -10.2789      2.00000
     25     -10.0558      2.00000
     26      -9.8545      2.00000
     27      -9.6731      2.00000
     28      -9.4958      2.00000
     29      -9.2293      2.00000
     30      -8.6632      2.00000
     31      -7.0854      2.00000
     32      -6.9304      2.00000
     33      -6.8459      2.00000
     34      -6.6571      2.00000
     35      -6.6031      2.00000
     36      -6.4642      2.00000
     37      -6.2567      2.00000
     38      -6.1741      2.00000
     39      -6.0751      2.00000
     40      -5.9621      2.00000
     41      -5.9063      2.00000
     42      -5.7885      2.00000
     43      -5.7604      2.00000
     44      -5.7231      2.00000
     45      -5.6353      2.00000
     46      -5.5039      2.00000
     47      -5.3625      2.00000
     48      -5.3122      2.00000
     49      -5.2633      2.00000
     50      -5.1293      2.00000
     51      -5.0909      2.00000
     52      -4.9793      2.00000
     53      -4.8038      2.00000
     54      -4.7431      2.00000
     55      -4.6755      2.00000
     56      -4.5811      2.00000
     57      -4.4800      2.00000
     58      -4.4164      2.00000
     59      -4.2984      2.00000
     60      -4.2472      2.00000
     61      -4.1303      2.00000
     62      -4.0739      2.00000
     63      -4.0018      2.00000
     64      -3.8386      2.00000
     65      -3.6269      2.00000
     66      -3.5673      2.00000
     67      -3.4340      2.00000
     68      -3.4118      2.00000
     69      -3.3950      2.00000
     70      -3.3521      2.00000
     71      -3.1918      2.00000
     72      -3.1120      2.00000
     73      -3.0840      2.00000
     74      -2.9913      2.00000
     75      -2.9663      2.00000
     76      -2.9140      2.00000
     77      -2.8763      2.00000
     78      -2.8216      2.00000
     79      -2.7345      2.00000
     80      -2.4449      2.00000
     81      -2.2559      2.00003
     82      -2.1514      2.00059
     83      -1.9799      2.01997
     84      -1.9284      2.03962
     85      -0.8484     -0.00000
     86      -0.5011     -0.00000
     87      -0.3889     -0.00000
     88      -0.2869     -0.00000
     89      -0.1045     -0.00000
     90      -0.0239     -0.00000
     91       0.0855     -0.00000
     92       0.1922     -0.00000
     93       0.4050     -0.00000
     94       0.4504     -0.00000
     95       0.5649     -0.00000
     96       0.6049     -0.00000
     97       0.6564     -0.00000
     98       0.7304     -0.00000
     99       0.8490     -0.00000
    100       0.8701     -0.00000
    101       0.9335     -0.00000
    102       0.9829     -0.00000
    103       1.0363     -0.00000
    104       1.1790     -0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.8237      2.00000
      2     -15.5899      2.00000
      3     -15.2822      2.00000
      4     -15.1242      2.00000
      5     -14.8572      2.00000
      6     -14.7637      2.00000
      7     -14.6957      2.00000
      8     -14.6134      2.00000
      9     -14.4219      2.00000
     10     -14.3624      2.00000
     11     -14.3017      2.00000
     12     -14.2002      2.00000
     13     -14.1570      2.00000
     14     -14.1381      2.00000
     15     -13.8253      2.00000
     16     -13.5540      2.00000
     17     -13.3225      2.00000
     18     -13.1492      2.00000
     19     -11.6314      2.00000
     20     -11.3723      2.00000
     21     -11.1193      2.00000
     22     -10.9089      2.00000
     23     -10.6203      2.00000
     24     -10.5475      2.00000
     25     -10.4543      2.00000
     26     -10.3103      2.00000
     27     -10.1207      2.00000
     28     -10.0435      2.00000
     29      -9.6059      2.00000
     30      -9.2874      2.00000
     31      -7.4750      2.00000
     32      -7.3811      2.00000
     33      -7.2415      2.00000
     34      -7.0953      2.00000
     35      -6.4902      2.00000
     36      -6.4232      2.00000
     37      -6.3899      2.00000
     38      -6.3411      2.00000
     39      -6.2985      2.00000
     40      -6.2431      2.00000
     41      -6.1991      2.00000
     42      -6.0838      2.00000
     43      -5.9329      2.00000
     44      -5.8237      2.00000
     45      -5.7590      2.00000
     46      -5.6267      2.00000
     47      -5.5825      2.00000
     48      -5.4294      2.00000
     49      -5.3243      2.00000
     50      -5.3135      2.00000
     51      -5.2001      2.00000
     52      -5.0639      2.00000
     53      -4.9862      2.00000
     54      -4.9150      2.00000
     55      -4.8296      2.00000
     56      -4.8020      2.00000
     57      -4.6331      2.00000
     58      -4.6260      2.00000
     59      -4.5627      2.00000
     60      -4.4938      2.00000
     61      -4.3720      2.00000
     62      -4.2440      2.00000
     63      -4.0150      2.00000
     64      -3.9412      2.00000
     65      -3.8923      2.00000
     66      -3.8372      2.00000
     67      -3.7849      2.00000
     68      -3.6513      2.00000
     69      -3.5918      2.00000
     70      -3.5252      2.00000
     71      -3.4572      2.00000
     72      -3.3404      2.00000
     73      -3.2830      2.00000
     74      -3.2329      2.00000
     75      -3.1049      2.00000
     76      -3.0384      2.00000
     77      -2.9743      2.00000
     78      -2.9033      2.00000
     79      -2.8520      2.00000
     80      -2.6654      2.00000
     81      -2.5916      2.00000
     82      -2.3020      2.00001
     83      -2.1871      2.00023
     84      -2.0319      2.00829
     85      -0.5649     -0.00000
     86      -0.3920     -0.00000
     87      -0.2960     -0.00000
     88      -0.2481     -0.00000
     89      -0.0315     -0.00000
     90       0.0013     -0.00000
     91       0.1223     -0.00000
     92       0.2418     -0.00000
     93       0.5307     -0.00000
     94       0.5930     -0.00000
     95       0.6821     -0.00000
     96       0.7599     -0.00000
     97       0.8459     -0.00000
     98       0.8527     -0.00000
     99       0.9081     -0.00000
    100       0.9355     -0.00000
    101       1.0384     -0.00000
    102       1.1384     -0.00000
    103       1.2129     -0.00000
    104       1.3559     -0.00000

 k-point     5 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -15.3513      2.00000
      2     -15.1217      2.00000
      3     -14.9324      2.00000
      4     -14.9014      2.00000
      5     -14.7714      2.00000
      6     -14.7207      2.00000
      7     -14.6702      2.00000
      8     -14.5474      2.00000
      9     -14.3203      2.00000
     10     -14.3139      2.00000
     11     -14.2142      2.00000
     12     -14.0637      2.00000
     13     -14.0085      2.00000
     14     -13.9164      2.00000
     15     -13.8295      2.00000
     16     -13.7443      2.00000
     17     -13.1850      2.00000
     18     -12.9941      2.00000
     19     -11.4779      2.00000
     20     -11.2847      2.00000
     21     -11.1706      2.00000
     22     -11.0921      2.00000
     23     -10.9863      2.00000
     24     -10.9633      2.00000
     25     -10.8469      2.00000
     26     -10.7229      2.00000
     27     -10.4236      2.00000
     28     -10.2048      2.00000
     29      -9.9802      2.00000
     30      -9.9046      2.00000
     31      -7.6475      2.00000
     32      -7.6250      2.00000
     33      -7.3697      2.00000
     34      -7.3360      2.00000
     35      -6.5696      2.00000
     36      -6.5378      2.00000
     37      -6.4828      2.00000
     38      -6.3469      2.00000
     39      -6.2891      2.00000
     40      -6.2243      2.00000
     41      -6.1664      2.00000
     42      -6.0495      2.00000
     43      -5.9977      2.00000
     44      -5.8493      2.00000
     45      -5.8222      2.00000
     46      -5.7095      2.00000
     47      -5.5390      2.00000
     48      -5.4796      2.00000
     49      -5.3587      2.00000
     50      -5.2710      2.00000
     51      -5.1968      2.00000
     52      -5.1646      2.00000
     53      -5.0969      2.00000
     54      -5.0566      2.00000
     55      -4.9820      2.00000
     56      -4.9271      2.00000
     57      -4.8513      2.00000
     58      -4.7800      2.00000
     59      -4.7095      2.00000
     60      -4.5770      2.00000
     61      -4.5328      2.00000
     62      -4.3978      2.00000
     63      -4.2452      2.00000
     64      -4.1663      2.00000
     65      -3.9792      2.00000
     66      -3.9467      2.00000
     67      -3.8498      2.00000
     68      -3.7882      2.00000
     69      -3.7257      2.00000
     70      -3.6426      2.00000
     71      -3.6247      2.00000
     72      -3.5957      2.00000
     73      -3.5420      2.00000
     74      -3.4659      2.00000
     75      -3.1528      2.00000
     76      -3.0585      2.00000
     77      -2.9597      2.00000
     78      -2.9290      2.00000
     79      -2.8954      2.00000
     80      -2.8713      2.00000
     81      -2.7516      2.00000
     82      -2.5917      2.00000
     83      -2.1831      2.00025
     84      -2.0298      2.00861
     85      -0.4262     -0.00000
     86      -0.2805     -0.00000
     87      -0.2026     -0.00000
     88      -0.0567     -0.00000
     89       0.0147     -0.00000
     90       0.1989     -0.00000
     91       0.2431     -0.00000
     92       0.3012     -0.00000
     93       0.4867     -0.00000
     94       0.5742     -0.00000
     95       0.6409     -0.00000
     96       0.7098     -0.00000
     97       0.7207     -0.00000
     98       0.8285     -0.00000
     99       0.8721     -0.00000
    100       0.8810     -0.00000
    101       0.9916     -0.00000
    102       1.0655     -0.00000
    103       1.1611     -0.00000
    104       1.2040     -0.00000


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


 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
 42.407 -71.819  -0.000  -0.025  -0.056  -0.000  -0.039  -0.091
-71.819 124.125   0.000   0.041   0.094   0.000   0.066   0.151
 -0.000   0.000   9.657   0.000   0.000  15.388   0.000   0.000
 -0.025   0.041   0.000   9.655  -0.002   0.000  15.386  -0.003
 -0.056   0.094   0.000  -0.002   9.652   0.000  -0.003  15.381
 -0.000   0.000  15.388   0.000   0.000  24.532   0.000   0.000
 -0.039   0.066   0.000  15.386  -0.003   0.000  24.528  -0.005
 -0.091   0.151   0.000  -0.003  15.381   0.000  -0.005  24.520
  0.000  -0.000  -0.004  -0.000  -0.000  -0.008  -0.000  -0.000
  0.000  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000  -0.000
  0.001  -0.001   0.000  -0.002   0.003   0.000  -0.003   0.005
 -0.003   0.005  -0.000  -0.004  -0.001  -0.000  -0.008  -0.003
 -0.004   0.007   0.000   0.000  -0.005   0.000   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.012  -0.023   0.000   0.114   0.251   0.000  -0.027  -0.061   0.000   0.000   0.000   0.025   0.010
 -0.023   0.013   0.000  -0.046  -0.098   0.000   0.013   0.026   0.000   0.000   0.000  -0.005  -0.003
  0.000   0.000   2.446   0.000   0.000  -0.723   0.000   0.000  -0.071   0.015   0.000   0.000   0.000
  0.114  -0.046   0.000   2.673   0.339   0.000  -0.809  -0.111   0.000   0.000  -0.041  -0.136  -0.068
  0.251  -0.098   0.000   0.339   2.848   0.000  -0.111  -0.826   0.000   0.000   0.015  -0.108  -0.093
  0.000   0.000  -0.723   0.000   0.000   0.234   0.000   0.000   0.021  -0.005   0.000   0.000   0.000
 -0.027   0.013   0.000  -0.809  -0.111   0.000   0.268   0.042   0.000   0.000   0.012   0.043   0.021
 -0.061   0.026   0.000  -0.111  -0.826   0.000   0.042   0.269   0.000   0.000  -0.005   0.036   0.030
  0.000   0.000  -0.071   0.000   0.000   0.021   0.000   0.000   0.023  -0.016   0.000   0.000   0.000
  0.000   0.000   0.015   0.000   0.000  -0.005   0.000   0.000  -0.016   0.034   0.000   0.000   0.000
  0.000   0.000   0.000  -0.041   0.015   0.000   0.012  -0.005   0.000   0.000   0.011   0.002   0.000
  0.025  -0.005   0.000  -0.136  -0.108   0.000   0.043   0.036   0.000   0.000   0.002   0.033   0.015
  0.010  -0.003   0.000  -0.068  -0.093   0.000   0.021   0.030   0.000   0.000   0.000   0.015   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0993: real time      0.0993
    FORLOC:  cpu time      0.0036: real time      0.0037
    FORNL :  cpu time      0.4782: real time      0.4782
    STRESS:  cpu time      0.9167: real time      0.9172
    FORCOR:  cpu time      0.0351: real time      0.0351
    FORHAR:  cpu time      0.0111: real time      0.0111
    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    22.18944    22.18944    22.18944
  Ewald   15337.83207 19468.34674-19753.99154    -0.00000    -0.00000   136.91441
  Hartree 16977.84230 20589.14408-16465.16573     0.00000    -0.00000   275.75821
  E(xc)    -614.34974  -613.36445  -618.51909     0.00000     0.00000    -1.73010
  Local  -35334.07164-43056.73633 33180.63646     0.00000     0.00000  -421.90328
  n-local  2287.26341  2289.43644  2310.51897     0.00000     0.00000     9.11542
  augment  -522.28732  -519.68033  -527.77080    -0.00000     0.00000    -2.69032
  Kinetic  1845.05819  1816.78253  1849.82907     0.00000     0.00000     4.44049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.52329    -3.88188    -2.27322     0.00000     0.00000    -0.09517
  in kB      -0.35744    -2.65162    -1.55278     0.00000     0.00000    -0.06500
  external pressure =       -1.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2345.53
      direct lattice vectors                 reciprocal lattice vectors
    25.745700836  0.000000000  0.000000000     0.038841436  0.000000000  0.000000000
     0.000000000  3.859400034  0.000000000     0.000000000  0.259107631  0.000000000
     0.000000000  0.000000000 23.605699539     0.000000000  0.000000000  0.042362651

  length of vectors
    25.745700836  3.859400034 23.605699539     0.038841436  0.259107631  0.042362651


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.359E+02 0.289E-12 -.195E+03   0.450E+02 0.690E-14 0.200E+03   -.911E+01 0.904E-26 -.404E+01   -.326E-02 -.810E-14 -.211E-02
   -.521E+02 -.774E-12 0.899E+02   0.541E+02 0.915E-14 -.100E+03   -.200E+01 0.164E-24 0.103E+02   0.141E-02 -.105E-13 -.423E-02
   0.819E+02 0.501E-12 0.346E+03   -.800E+02 -.611E-14 -.356E+03   -.225E+01 0.410E-25 0.108E+02   0.793E-06 -.161E-14 0.599E-03
   0.164E+02 0.853E-12 0.181E+03   -.256E+02 -.225E-14 -.184E+03   0.914E+01 0.227E-24 0.382E+01   -.304E-02 0.294E-14 -.540E-03
   -.747E+02 0.396E-13 -.332E+03   0.720E+02 -.107E-14 0.342E+03   0.269E+01 0.147E-24 -.104E+02   0.343E-02 -.345E-14 -.674E-03
   0.606E+02 -.511E-12 -.920E+02   -.626E+02 -.783E-14 0.103E+03   0.218E+01 0.453E-25 -.108E+02   -.797E-04 -.555E-15 -.467E-03
   0.169E+03 0.202E-12 -.214E+03   -.173E+03 -.230E-14 0.202E+03   0.342E+01 0.400E-24 0.117E+02   -.226E-02 0.261E-14 -.793E-03
   -.136E+02 0.129E-12 -.349E+03   0.214E+02 -.224E-14 0.358E+03   -.780E+01 -.107E-24 -.936E+01   0.278E-02 0.460E-14 -.106E-02
   0.475E+02 -.759E-13 0.181E+02   -.393E+02 -.386E-14 -.103E+02   -.850E+01 0.121E-24 -.752E+01   -.503E-03 -.447E-14 -.181E-03
   -.186E+03 0.314E-12 0.199E+03   0.190E+03 -.104E-13 -.188E+03   -.399E+01 -.541E-24 -.114E+02   0.250E-02 -.761E-15 -.800E-03
   -.277E+02 0.138E-11 -.153E+02   0.189E+02 0.565E-14 0.810E+01   0.880E+01 -.204E-24 0.724E+01   -.267E-02 0.108E-13 -.118E-02
   0.815E+01 -.523E-12 0.364E+03   -.145E+02 -.783E-14 -.373E+03   0.700E+01 0.934E-27 0.968E+01   -.128E-02 0.653E-15 0.631E-03
   0.215E+03 0.212E-12 -.433E+03   -.217E+03 -.126E-14 0.438E+03   0.224E+01 -.186E-24 -.479E+01   -.809E-02 -.986E-14 -.100E-01
   0.128E+03 0.966E-13 -.316E+02   -.131E+03 0.965E-14 0.303E+02   0.389E+01 -.109E-24 0.127E+01   -.238E-02 -.177E-14 0.174E-02
   0.568E+02 0.382E-12 -.390E+03   -.619E+02 0.408E-14 0.389E+03   0.506E+01 0.471E-26 0.161E+00   0.473E-02 -.232E-13 -.328E-03
   0.177E+03 -.463E-12 0.220E+03   -.182E+03 0.246E-14 -.222E+03   0.479E+01 0.195E-25 0.234E+01   -.614E-03 0.176E-13 0.569E-03
   -.385E+02 0.679E-12 -.393E+03   0.376E+02 -.419E-14 0.397E+03   0.848E+00 0.240E-25 -.404E+01   0.730E-02 -.185E-13 0.127E-02
   0.752E+02 -.120E-11 -.826E+02   -.761E+02 -.122E-14 0.864E+02   0.978E+00 -.701E-26 -.396E+01   -.385E-03 -.264E-14 -.842E-03
   -.220E+03 -.579E-12 0.433E+03   0.222E+03 0.124E-13 -.438E+03   -.147E+01 0.126E-24 0.561E+01   0.198E-02 -.142E-14 -.738E-03
   -.146E+03 0.261E-12 0.102E+02   0.150E+03 -.759E-14 -.900E+01   -.376E+01 0.114E-24 -.118E+01   0.228E-02 0.270E-13 0.595E-02
   -.160E+03 0.657E-13 -.219E+03   0.165E+03 0.135E-14 0.221E+03   -.463E+01 -.168E-24 -.256E+01   -.218E-02 -.991E-14 -.419E-02
   -.552E+02 0.468E-13 0.391E+03   0.600E+02 0.109E-13 -.390E+03   -.530E+01 -.216E-25 -.961E+00   -.213E-02 -.125E-14 -.574E-04
   -.614E+02 -.731E-14 0.962E+02   0.622E+02 0.861E-15 -.100E+03   -.761E+00 0.766E-26 0.403E+01   0.884E-02 0.721E-14 -.103E-02
   0.403E+02 0.551E-13 0.397E+03   -.393E+02 0.374E-14 -.401E+03   -.110E+01 0.169E-24 0.388E+01   -.803E-03 0.179E-15 0.594E-03
   -.176E+03 0.215E-12 -.395E+03   0.180E+03 -.562E-14 0.399E+03   -.348E+01 0.108E-25 -.318E+01   0.159E-02 0.387E-13 0.375E-02
   0.364E+02 0.196E-12 -.235E+02   -.328E+02 0.274E-14 0.267E+02   -.368E+01 -.121E-25 -.328E+01   -.112E-02 0.189E-14 0.643E-03
   -.651E+02 0.270E-13 0.433E+03   0.644E+02 -.690E-14 -.438E+03   0.890E+00 -.193E-24 0.489E+01   -.695E-03 0.285E-14 -.208E-02
   -.319E+02 0.235E-13 0.298E+02   0.286E+02 0.599E-15 -.333E+02   0.334E+01 -.537E-24 0.343E+01   0.102E-01 0.968E-14 -.789E-02
   0.189E+03 0.270E-13 0.402E+03   -.193E+03 0.101E-14 -.406E+03   0.364E+01 -.631E-27 0.301E+01   0.607E-03 -.325E-14 0.108E-02
   0.430E+02 -.160E-12 -.443E+03   -.418E+02 -.663E-14 0.447E+03   -.113E+01 -.655E-24 -.474E+01   -.141E-01 -.596E-14 -.378E-02
 -----------------------------------------------------------------------------------------------
   0.600E-01 0.170E-11 0.124E+00   0.234E-12 -.586E-14 0.114E-12   -.637E-01 -.111E-23 -.967E-01   0.208E-02 0.196E-13 -.262E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.54838      0.00000      6.00024        -0.012531     -0.000000      0.012965
     14.06187      1.92970      5.71617         0.012403     -0.000000      0.013989
     23.95766      1.92970      0.31466        -0.310956      0.000000      0.318318
      6.74924      1.92970      2.66556        -0.054301     -0.000000      0.019457
     16.45126     -0.00000      8.20733         0.005395      0.000000      0.013119
      0.46960      0.00000      2.95473         0.140915     -0.000000     -0.253821
      4.01620      1.92970      6.58062         0.009743     -0.000000     -0.019106
     11.66855     -0.00000      8.34238        -0.006191      0.000000     -0.002351
     21.58880      0.00000      2.99462        -0.292129      0.000000      0.286007
     10.28747      0.00000      2.14245        -0.061478      0.000000     -0.758892
     18.82155      1.92970      5.54032         0.006702     -0.000000      0.014344
      2.83872      1.92970      0.27477         0.621216     -0.000000      0.323579
      3.25993      0.00000      8.02553        -0.008321      0.000000     -0.018125
      5.63411      0.00000      4.46076         0.033083      0.000000     -0.006697
     10.04594      1.92970      8.16337        -0.007434      0.000000     -0.010247
     19.93103      1.92970      2.66013         0.173748     -0.000000     -0.050990
     14.29329      1.92970      8.14371         0.003100      0.000000     -0.030484
     24.11857      1.92970      2.79232         0.070359      0.000000     -0.224046
     10.91180      1.92970      0.57055        -0.023484     -0.000000      0.616253
      8.66241      1.92970      4.21917        -0.000867      0.000000     -0.010023
     20.44045      0.00000      5.92606         0.004513      0.000000      0.008057
      4.49623      0.00000      0.60926        -0.508945     -0.000000     -0.256878
     16.19158      0.00000      5.76560         0.017224      0.000000      0.018172
      0.30895      0.00000      0.47684        -0.047031     -0.000000      0.263721
     18.28942      1.92970      8.06907        -0.001440     -0.000000     -0.011052
      2.34131      1.92970      2.75597        -0.098013      0.000000     -0.046227
      7.93714      0.00000      1.20531         0.185702      0.000000      0.176184
     12.18212      0.00000      5.87383        -0.007915      0.000000     -0.009483
     22.08595      0.00000      0.51342         0.156964      0.000000     -0.392698
      6.35784      1.92970      7.47855        -0.000031      0.000000      0.016955
 -----------------------------------------------------------------------------------
    total drift:                               -0.001696      0.000000      0.000762


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -130.25130098 eV

  energy  without entropy=     -130.26918743  energy(sigma->0) =     -130.25726313
 
 d Force = 0.6234247E-03[ 0.190E-03, 0.106E-02]  d Energy = 0.6685413E-03-0.451E-04
 d Force =-0.9460474E+00[-0.947E+00,-0.946E+00]  d Ewald  =-0.9460518E+00 0.439E-05


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


    POTLOK:  cpu time      0.0364: real time      0.0364


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


 stress matrix after NEB project (eV)
     -0.52329      0.00000     -0.09517
      0.00000     -3.88188      0.00000
     -0.09516      0.00000     -2.27322
  FORCES: max atom, RMS     0.033755    0.013717
  FORCE total and by dimension    0.075128    0.033083
  Stress total and by dimension    4.530835    3.881881
 Conjugate gradient step on ions:
 trial-energy change:   -0.000669  1 .order   -0.000623   -0.001057   -0.000190
  (g-gl).g = 0.616E-03      g.g   = 0.588E-03  gl.gl    = 0.804E-03
 g(Force)  = 0.588E-03   g(Stress)= 0.000E+00 ortho     =-0.182E-04
 gamma     =   0.76623
 trial     =   1.84194
 opt step  =   2.13809  (harmonic =   2.24542) maximal distance =0.00684451
 next E    =  -130.251316   (d E  =  -0.00068)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     13.3411: real time     13.4940
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    54053. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9642. kBytes
   fftplans  :       3074. kBytes
   grid      :       4658. kBytes
   one-center:         32. kBytes
   wavefun   :       6647. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      518.314
                            User time (sec):      471.838
                          System time (sec):       46.475
                         Elapsed time (sec):      529.047
  
                   Maximum memory used (kb):      246116.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       451690
                          Major page faults:           20
                 Voluntary context switches:        14688
