 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2022.08.22  20:56:02
 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
   GGA = MK
   PARAM1 = 0.1234
   PARAM2 = 1.0000
   LUSE_VDW = T
   AGGAC = 0.0000
   ICHARG = 2
   EDIFFG = -0.03        force
   NSW = 300          max steps for IOM
   IBRION = 2
   POTIM = 0.5
   ISIF = 3            suface:2 crystal:3
   PSTRESS = 0
   LCHARG = .FALSE.
   LWAVE = F

 POTCAR:    PAW_PBE Sb 06Sep2000                  
 POTCAR:    PAW_PBE S 06Sep2000                   
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 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.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You enforced a specific xc type in the INCAR file but a different       |
|     type was found in the POTCAR file.                                      |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

  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: Sb2S3-vdw
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =       43
   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: Sb2S3-vdw
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.466  0.351  0.750-  10 2.49  20 2.68  20 2.68  14 2.86  14 2.86
   2  0.966  0.149  0.250-  12 2.49  19 2.68  19 2.68  16 2.86  16 2.86
   3  0.534  0.649  0.250-  14 2.49  18 2.68  18 2.68  10 2.86  10 2.86
   4  0.034  0.851  0.750-  16 2.49  17 2.68  17 2.68  12 2.86  12 2.86
   5  0.173  0.472  0.250-  20 2.56   9 2.57   9 2.57  10 3.07  10 3.07  13 3.10
   6  0.673  0.028  0.750-  19 2.56  11 2.57  11 2.57  12 3.07  12 3.07  15 3.10
   7  0.827  0.528  0.750-  18 2.56  13 2.57  13 2.57  14 3.07  14 3.07   9 3.10
   8  0.327  0.972  0.250-  17 2.56  15 2.57  15 2.57  16 3.07  16 3.07  11 3.10
   9  0.057  0.375  0.750-   5 2.57   5 2.57   7 3.10
  10  0.373  0.548  0.750-   1 2.49   3 2.86   3 2.86   5 3.07   5 3.07
  11  0.557  0.125  0.250-   6 2.57   6 2.57   8 3.10
  12  0.873  0.952  0.250-   2 2.49   4 2.86   4 2.86   6 3.07   6 3.07
  13  0.943  0.625  0.250-   7 2.57   7 2.57   5 3.10
  14  0.627  0.452  0.250-   3 2.49   1 2.86   1 2.86   7 3.07   7 3.07
  15  0.443  0.875  0.750-   8 2.57   8 2.57   6 3.10
  16  0.127  0.048  0.750-   4 2.49   2 2.86   2 2.86   8 3.07   8 3.07
  17  0.191  0.793  0.250-   8 2.56   4 2.68   4 2.68
  18  0.691  0.707  0.750-   7 2.56   3 2.68   3 2.68
  19  0.809  0.207  0.750-   6 2.56   2 2.68   2 2.68
  20  0.309  0.293  0.250-   5 2.56   1 2.68   1 2.68
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     3.8506000042
 B/A-ratio  =     2.8749545759
 C/A-ratio  =     2.9972991074
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000,   3.8506000042)
 A2 = (  11.0703001022,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  11.5413999557,   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  4 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 S_2 .
 The point group associated with its full space group is C_2h.


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  4 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 S_2 .
 The point group associated with its full space group is C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     491.9787

  direct lattice vectors                    reciprocal lattice vectors
    11.070300102  0.000000000  0.000000000     0.090331788  0.000000000  0.000000000
     0.000000000 11.541399956  0.000000000     0.000000000  0.086644602  0.000000000
     0.000000000  0.000000000  3.850600004     0.000000000  0.000000000  0.259699787

  length of vectors
    11.070300102 11.541399956  3.850600004     0.090331788  0.086644602  0.259699787

  position of ions in fractional coordinates (direct lattice)
     0.466179997  0.351460010  0.750000000
     0.966170013  0.148540005  0.250000000
     0.533819973  0.648540020  0.250000000
     0.033829998  0.851459980  0.750000000
     0.173050001  0.471630007  0.250000000
     0.673060000  0.028370000  0.750000000
     0.826950014  0.528370023  0.750000000
     0.326940000  0.971629977  0.250000000
     0.056979999  0.374749988  0.750000000
     0.373389989  0.548430026  0.750000000
     0.556980014  0.125249997  0.250000000
     0.873390019  0.951569974  0.250000000
     0.943019986  0.625249982  0.250000000
     0.626609981  0.451570004  0.250000000
     0.443019986  0.874750018  0.750000000
     0.126609996  0.048430000  0.750000000
     0.190919995  0.792510033  0.250000000
     0.690919995  0.707490027  0.750000000
     0.809080005  0.207489997  0.750000000
     0.309080005  0.292510003  0.250000000

  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

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

 
 
 KPOINTS: Auto                                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    9

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.090331788  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.086644602  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.028855532     0.000000000  0.000000000  0.111111111

  Length of vectors
     0.090331788  0.086644602  0.028855532

  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  0.000000  0.111111      2.000000
  0.000000  0.000000  0.222222      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.000000  0.000000  0.444444      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.028856      2.000000
  0.000000  0.000000  0.057711      2.000000
  0.000000  0.000000  0.086567      2.000000
  0.000000  0.000000  0.115422      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      5   k-points in BZ     NKDIM =      5   number of bands    NBANDS=     72
   number of dos      NEDOS =    301   number of ions     NIONS =     20
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV =  72000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   8320
   dimension x,y,z NGX =    60 NGY =   60 NGZ =   20
   dimension x,y,z NGXF=   120 NGYF=  120 NGZF=   40
   support grid    NGXF=   120 NGYF=  120 NGZF=   40
   ions per type =               8  12
   NGX,Y,Z   is equivalent  to a cutoff of   9.01,  8.64,  8.63 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.02, 17.29, 17.27 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  Sb2S3-vdw                               

 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.  19.15 19.96  6.66*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 = -.3E-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   =      3    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=  -0.280E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 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 =     112.0000    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 =  0.35E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.60       166.00
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.999613  1.888995 13.595308  0.999227
  Thomas-Fermi vector in A             =   2.131915
 
 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     =    MK    GGA type
   LEXCH   =    43    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

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   Zab_VDW    =-.8491    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     = 6.3000
   CPARAM     = 0.0093

 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
 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           16
 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 :      491.98
      direct lattice vectors                 reciprocal lattice vectors
    11.070300102  0.000000000  0.000000000     0.090331788  0.000000000  0.000000000
     0.000000000 11.541399956  0.000000000     0.000000000  0.086644602  0.000000000
     0.000000000  0.000000000  3.850600004     0.000000000  0.000000000  0.259699787

  length of vectors
    11.070300102 11.541399956  3.850600004     0.090331788  0.086644602  0.259699787


 
 k-points in units of 2pi/SCALE and weight: Auto                                    
   0.00000000  0.00000000  0.00000000       0.111
   0.00000000  0.00000000  0.02885553       0.222
   0.00000000  0.00000000  0.05771106       0.222
   0.00000000  0.00000000  0.08656660       0.222
   0.00000000  0.00000000  0.11542213       0.222
 
 k-points in reciprocal lattice and weights: Auto                                    
   0.00000000  0.00000000  0.00000000       0.111
   0.00000000  0.00000000  0.11111111       0.222
   0.00000000  0.00000000  0.22222222       0.222
   0.00000000  0.00000000  0.33333333       0.222
   0.00000000  0.00000000  0.44444444       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.46618000  0.35146001  0.75000000
   0.96617001  0.14854001  0.25000000
   0.53381997  0.64854002  0.25000000
   0.03383000  0.85145998  0.75000000
   0.17305000  0.47163001  0.25000000
   0.67306000  0.02837000  0.75000000
   0.82695001  0.52837002  0.75000000
   0.32694000  0.97162998  0.25000000
   0.05698000  0.37474999  0.75000000
   0.37338999  0.54843003  0.75000000
   0.55698001  0.12525000  0.25000000
   0.87339002  0.95156997  0.25000000
   0.94301999  0.62524998  0.25000000
   0.62660998  0.45157000  0.25000000
   0.44301999  0.87475002  0.75000000
   0.12661000  0.04843000  0.75000000
   0.19092000  0.79251003  0.25000000
   0.69092000  0.70749003  0.75000000
   0.80908000  0.20749000  0.75000000
   0.30908000  0.29251000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   5.16075247  4.05634054  2.88795000
  10.69579199  1.71435961  0.96265000
   5.90954730  7.48505976  0.96265000
   0.37450823  9.82704018  2.88795000
   1.91571544  5.44327054  0.96265000
   7.45097619  0.32742952  2.88795000
   9.15458482  6.09812976  2.88795000
   3.61932392 11.21397017  0.96265000
   0.63078569  4.32513949  2.88795000
   4.13353923  6.32965028  2.88795000
   6.16593591  1.44556031  0.96265000
   9.66868962 10.98244966  0.96265000
  10.43951425  7.21626011  0.96265000
   6.93676054  5.21175002  0.96265000
   4.90436420 10.09583982  2.88795000
   1.40161065  0.55895000  2.88795000
   2.11354164  9.14667526  0.96265000
   7.64869169  8.16542537  2.88795000
   8.95675846  2.39472504  2.88795000
   3.42160841  3.37597494  0.96265000
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   10701
 k-point   2 :   0.0000 0.0000 0.1111  plane waves:   10645
 k-point   3 :   0.0000 0.0000 0.2222  plane waves:   10677
 k-point   4 :   0.0000 0.0000 0.3333  plane waves:   10643
 k-point   5 :   0.0000 0.0000 0.4444  plane waves:   10630

 maximum and minimum number of plane-waves per node :      1383     1295

 maximum number of plane-waves:     10701
 maximum index in each direction: 
   IXMAX=   19   IYMAX=   19   IZMAX=    6
   IXMIN=  -19   IYMIN=  -19   IZMIN=   -7


 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    34482. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1860. kBytes
   fftplans  :        642. kBytes
   grid      :        948. kBytes
   one-center:         24. kBytes
   wavefun   :       1008. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 39   NGY = 39   NGZ = 13
  (NGX  =120   NGY  =120   NGZ  = 40)
  gives a total of  19773 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     112.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          467 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.225
 Maximum number of real-space cells 2x 2x 5
 Maximum number of reciprocal cells 4x 4x 2

    FEWALD:  cpu time      0.0018: real time      0.0029


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      0.5169: real time      0.5565
    SETDIJ:  cpu time      0.0081: real time      0.0115
     EDDAV:  cpu time      0.2841: real time      0.7233
       DOS:  cpu time      0.0016: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      0.8108: real time      1.2981

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.6958477E+03  (-0.3943835E+04)
 number of electron     112.0000000 magnetization 
 augmentation part      112.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -540.75479873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -224.76034653
  PAW double counting   =      3936.90217430    -3449.36797610
  entropy T*S    EENTRO =        -0.00211950
  eigenvalues    EBANDS =       668.07029258
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       695.84772158 eV

  energy without entropy =      695.84984108  energy(sigma->0) =      695.84842808


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




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


     EDDAV:  cpu time      0.2474: real time      0.2587
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.2480: real time      0.2594

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.6769865E+03  (-0.6491143E+03)
 number of electron     112.0000000 magnetization 
 augmentation part      112.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -540.75479873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -224.76034653
  PAW double counting   =      3936.90217430    -3449.36797610
  entropy T*S    EENTRO =         0.01463118
  eigenvalues    EBANDS =        -8.93298853
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        18.86119115 eV

  energy without entropy =       18.84655997  energy(sigma->0) =       18.85631409


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




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


     EDDAV:  cpu time      0.2562: real time      0.2563
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.2567: real time      0.2568

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.7648663E+02  (-0.7496101E+02)
 number of electron     112.0000000 magnetization 
 augmentation part      112.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -540.75479873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -224.76034653
  PAW double counting   =      3936.90217430    -3449.36797610
  entropy T*S    EENTRO =         0.01377977
  eigenvalues    EBANDS =       -85.41876737
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -57.62543909 eV

  energy without entropy =      -57.63921886  energy(sigma->0) =      -57.63003235


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




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


     EDDAV:  cpu time      0.2690: real time      0.2735
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.2702: real time      0.2746

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2389701E+01  (-0.2367219E+01)
 number of electron     112.0000000 magnetization 
 augmentation part      112.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -540.75479873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -224.76034653
  PAW double counting   =      3936.90217430    -3449.36797610
  entropy T*S    EENTRO =         0.03678000
  eigenvalues    EBANDS =       -87.83146837
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -60.01513987 eV

  energy without entropy =      -60.05191987  energy(sigma->0) =      -60.02739987


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




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


     EDDAV:  cpu time      0.2931: real time      0.2980
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0199: real time      0.0311
    MIXING:  cpu time      0.0021: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      0.3155: real time      0.3360

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.9676037E-01  (-0.9658904E-01)
 number of electron     111.9999939 magnetization 
 augmentation part      -16.6651778 magnetization 

 Broyden mixing:
  rms(total) = 0.19771E+01    rms(broyden)= 0.19771E+01
  rms(prec ) = 0.22028E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -540.75479873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -224.76034653
  PAW double counting   =      3936.90217430    -3449.36797610
  entropy T*S    EENTRO =         0.03678505
  eigenvalues    EBANDS =       -87.92823380
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -60.11190024 eV

  energy without entropy =      -60.14868529  energy(sigma->0) =      -60.12416192


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




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


    POTLOK:  cpu time      0.1107: real time      0.1237
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      0.2375: real time      0.2375
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.0012: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      0.3684: real time      0.3835

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.4199402E+01  (-0.1053142E+01)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.4969158 magnetization 

 Broyden mixing:
  rms(total) = 0.14695E+01    rms(broyden)= 0.14695E+01
  rms(prec ) = 0.14906E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9859
  1.9859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -577.82517136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -221.32591963
  PAW double counting   =      5315.65261386    -4829.53496110
  entropy T*S    EENTRO =         0.03881566
  eigenvalues    EBANDS =       -48.67837138
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.91249838 eV

  energy without entropy =      -55.95131405  energy(sigma->0) =      -55.92543694


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




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


    POTLOK:  cpu time      0.1098: real time      0.1215
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2563: real time      0.2563
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.0005: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      0.3857: real time      0.3987

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.7231598E-01  (-0.2391143E+00)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5422683 magnetization 

 Broyden mixing:
  rms(total) = 0.56290E+00    rms(broyden)= 0.56290E+00
  rms(prec ) = 0.57378E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5593
  1.0941  2.0245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -587.03328601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.14613221
  PAW double counting   =      7287.24726205    -6801.51563521
  entropy T*S    EENTRO =         0.03871798
  eigenvalues    EBANDS =       -40.33623653
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98481436 eV

  energy without entropy =      -56.02353234  energy(sigma->0) =      -55.99772035


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




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


    POTLOK:  cpu time      0.1094: real time      0.1207
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2461: real time      0.2461
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.0005: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.3748: real time      0.3868

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1360763E-01  (-0.1800547E-01)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5621524 magnetization 

 Broyden mixing:
  rms(total) = 0.17334E+00    rms(broyden)= 0.17334E+00
  rms(prec ) = 0.17858E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6066
  2.5591  1.1303  1.1303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -584.72209646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.16422729
  PAW double counting   =      8151.37300658    -7665.71199583
  entropy T*S    EENTRO =         0.03843695
  eigenvalues    EBANDS =       -42.54482626
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.97120674 eV

  energy without entropy =      -56.00964368  energy(sigma->0) =      -55.98401905


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




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


    POTLOK:  cpu time      0.1100: real time      0.1207
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2618: real time      0.2619
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.3917: real time      0.4024

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2417343E-02  (-0.2562124E-02)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5599924 magnetization 

 Broyden mixing:
  rms(total) = 0.39723E-01    rms(broyden)= 0.39723E-01
  rms(prec ) = 0.40769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5044
  2.3179  1.1331  1.1331  1.4335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -586.41176420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -219.93549137
  PAW double counting   =      8534.78295939    -8049.24242834
  entropy T*S    EENTRO =         0.03760197
  eigenvalues    EBANDS =       -40.96499710
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.97362408 eV

  energy without entropy =      -56.01122605  energy(sigma->0) =      -55.98615807


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




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


    POTLOK:  cpu time      0.1191: real time      0.1350
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      0.2620: real time      0.2665
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0168: real time      0.0168
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.4005: real time      0.4209

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3420623E-03  (-0.3651037E-03)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5598083 magnetization 

 Broyden mixing:
  rms(total) = 0.16253E-01    rms(broyden)= 0.16253E-01
  rms(prec ) = 0.17488E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4745
  2.4086  1.7357  1.0545  1.0869  1.0869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -586.56076623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -219.94256496
  PAW double counting   =      8441.51149912    -7955.96614043
  entropy T*S    EENTRO =         0.03778236
  eigenvalues    EBANDS =       -40.81427157
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.97396614 eV

  energy without entropy =      -56.01174851  energy(sigma->0) =      -55.98656026


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




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


    POTLOK:  cpu time      0.1105: real time      0.1204
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      0.3225: real time      0.3251
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0180: real time      0.0180
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.4537: real time      0.4662

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2505823E-03  (-0.4490771E-04)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5597504 magnetization 

 Broyden mixing:
  rms(total) = 0.79051E-02    rms(broyden)= 0.79050E-02
  rms(prec ) = 0.83149E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5077
  2.2583  2.2583  1.0320  1.2119  1.1428  1.1428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -586.67987297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -219.93362548
  PAW double counting   =      8439.87161291    -7954.33035613
  entropy T*S    EENTRO =         0.03790866
  eigenvalues    EBANDS =       -40.70037928
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.97421672 eV

  energy without entropy =      -56.01212538  energy(sigma->0) =      -55.98685294


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




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


    POTLOK:  cpu time      0.1239: real time      0.1346
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.2663: real time      0.2701
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4100: real time      0.4244

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.8047714E-04  (-0.8885905E-05)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5595850 magnetization 

 Broyden mixing:
  rms(total) = 0.30030E-02    rms(broyden)= 0.30030E-02
  rms(prec ) = 0.33573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5678
  2.6633  2.6633  1.2240  1.2240  1.0653  1.0672  1.0672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -586.73842477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -219.93293423
  PAW double counting   =      8420.17589367    -7934.63277836
  entropy T*S    EENTRO =         0.03788540
  eigenvalues    EBANDS =       -40.64443448
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.97429720 eV

  energy without entropy =      -56.01218260  energy(sigma->0) =      -55.98692567


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




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


    POTLOK:  cpu time      0.1107: real time      0.1206
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      0.2123: real time      0.2123
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.3424: real time      0.3523

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.3182996E-04  (-0.3971316E-05)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5595282 magnetization 

 Broyden mixing:
  rms(total) = 0.13753E-02    rms(broyden)= 0.13753E-02
  rms(prec ) = 0.14410E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5366
  2.7221  2.3474  1.8302  1.1408  1.1408  1.1159  1.1159  0.8794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -586.79474999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -219.92919577
  PAW double counting   =      8416.44435227    -7930.90112237
  entropy T*S    EENTRO =         0.03788527
  eigenvalues    EBANDS =       -40.59199400
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.97432903 eV

  energy without entropy =      -56.01221430  energy(sigma->0) =      -55.98695745


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




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


    POTLOK:  cpu time      0.1103: real time      0.1207
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.1711: real time      0.1712
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.2841: real time      0.2944

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1026719E-05  (-0.2975488E-06)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5595282 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744009
  Ewald energy   TEWEN  =     -4285.68683947
  -Hartree energ DENC   =      -586.80216410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -219.92799849
  PAW double counting   =      8419.19648521    -7933.65302572
  entropy T*S    EENTRO =         0.03787884
  eigenvalues    EBANDS =       -40.58600136
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.97433006 eV

  energy without entropy =      -56.01220890  energy(sigma->0) =      -55.98695634


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -87.8211       2 -87.8212       3 -87.8211       4 -87.8213       5 -87.8579
       6 -87.8578       7 -87.8579       8 -87.8578       9 -85.8458      10 -85.9071
      11 -85.8456      12 -85.9072      13 -85.8459      14 -85.9071      15 -85.8456
      16 -85.9072      17 -85.8905      18 -85.8900      19 -85.8904      20 -85.8900
 
 
 
 E-fermi :   5.0714     XC(G=0):  -9.4543     alpha+bet :-10.8134

 Fermi energy:         5.0714188890

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1013      2.00000
      2      -8.8397      2.00000
      3      -8.3806      2.00000
      4      -8.2614      2.00000
      5      -8.1751      2.00000
      6      -7.9581      2.00000
      7      -7.3359      2.00000
      8      -7.0987      2.00000
      9      -7.0146      2.00000
     10      -6.8636      2.00000
     11      -6.8150      2.00000
     12      -6.7650      2.00000
     13      -3.8064      2.00000
     14      -3.5682      2.00000
     15      -3.5652      2.00000
     16      -3.0111      2.00000
     17      -2.9298      2.00000
     18      -2.8731      2.00000
     19      -1.7776      2.00000
     20      -1.1807      2.00000
     21       0.4350      2.00000
     22       0.5258      2.00000
     23       0.8497      2.00000
     24       1.0876      2.00000
     25       1.5391      2.00000
     26       1.5862      2.00000
     27       1.6003      2.00000
     28       1.6769      2.00000
     29       1.9231      2.00000
     30       2.0553      2.00000
     31       2.2711      2.00000
     32       2.3701      2.00000
     33       2.4380      2.00000
     34       2.4697      2.00000
     35       2.6311      2.00000
     36       2.7123      2.00000
     37       2.7314      2.00000
     38       2.8010      2.00000
     39       3.0708      2.00000
     40       3.1637      2.00000
     41       3.3837      2.00000
     42       3.6725      2.00000
     43       3.6961      2.00000
     44       3.8214      2.00000
     45       3.8601      2.00000
     46       3.9178      2.00000
     47       3.9301      2.00000
     48       4.0149      2.00000
     49       4.0185      2.00000
     50       4.1322      2.00000
     51       4.5653      2.00202
     52       4.6320      2.00803
     53       4.7938      2.06439
     54       4.8924      2.02106
     55       4.9059      1.99349
     56       5.0313      1.33185
     57       6.4454     -0.00000
     58       6.5527     -0.00000
     59       6.6417     -0.00000
     60       6.8839     -0.00000
     61       7.1541     -0.00000
     62       7.2059     -0.00000
     63       7.4801     -0.00000
     64       7.5664     -0.00000
     65       7.7340     -0.00000
     66       7.8088     -0.00000
     67       7.8540     -0.00000
     68       7.9705     -0.00000
     69       8.1664     -0.00000
     70       8.1747     -0.00000
     71       8.1998     -0.00000
     72       8.5035     -0.00000

 k-point     2 :       0.0000    0.0000    0.1111
  band No.  band energies     occupation 
      1      -9.0085      2.00000
      2      -8.7510      2.00000
      3      -8.2968      2.00000
      4      -8.1806      2.00000
      5      -8.0883      2.00000
      6      -7.8816      2.00000
      7      -7.2697      2.00000
      8      -7.0640      2.00000
      9      -6.9864      2.00000
     10      -6.8098      2.00000
     11      -6.7862      2.00000
     12      -6.7498      2.00000
     13      -3.8667      2.00000
     14      -3.6417      2.00000
     15      -3.5365      2.00000
     16      -3.0382      2.00000
     17      -2.9545      2.00000
     18      -2.9026      2.00000
     19      -1.8473      2.00000
     20      -1.3628      2.00000
     21       0.4932      2.00000
     22       0.5001      2.00000
     23       0.7991      2.00000
     24       1.0011      2.00000
     25       1.1307      2.00000
     26       1.2689      2.00000
     27       1.3302      2.00000
     28       1.5143      2.00000
     29       1.5298      2.00000
     30       1.8201      2.00000
     31       1.8475      2.00000
     32       1.9744      2.00000
     33       2.3007      2.00000
     34       2.3831      2.00000
     35       2.6736      2.00000
     36       2.8170      2.00000
     37       2.9083      2.00000
     38       2.9509      2.00000
     39       3.0304      2.00000
     40       3.0392      2.00000
     41       3.1425      2.00000
     42       3.2677      2.00000
     43       3.4412      2.00000
     44       3.5566      2.00000
     45       3.6784      2.00000
     46       3.9493      2.00000
     47       4.0544      2.00000
     48       4.0668      2.00000
     49       4.1569      2.00000
     50       4.3658      2.00001
     51       4.6358      2.00863
     52       4.7099      2.02827
     53       4.7600      2.05012
     54       4.8200      2.07060
     55       4.8956      2.01519
     56       4.8961      2.01419
     57       6.5424     -0.00000
     58       6.7670     -0.00000
     59       7.0456     -0.00000
     60       7.1604     -0.00000
     61       7.2638     -0.00000
     62       7.3329     -0.00000
     63       7.5620     -0.00000
     64       7.6001     -0.00000
     65       7.6841     -0.00000
     66       7.7757     -0.00000
     67       7.9430     -0.00000
     68       8.0594     -0.00000
     69       8.0655     -0.00000
     70       8.2216     -0.00000
     71       8.3000     -0.00000
     72       8.8371     -0.00000

 k-point     3 :       0.0000    0.0000    0.2222
  band No.  band energies     occupation 
      1      -8.7367      2.00000
      2      -8.4930      2.00000
      3      -8.0570      2.00000
      4      -7.9499      2.00000
      5      -7.8389      2.00000
      6      -7.6666      2.00000
      7      -7.0990      2.00000
      8      -6.9839      2.00000
      9      -6.9338      2.00000
     10      -6.7398      2.00000
     11      -6.7246      2.00000
     12      -6.6830      2.00000
     13      -4.0222      2.00000
     14      -3.8721      2.00000
     15      -3.4748      2.00000
     16      -3.1735      2.00000
     17      -3.0806      2.00000
     18      -2.9762      2.00000
     19      -2.1308      2.00000
     20      -1.9177      2.00000
     21       0.3718      2.00000
     22       0.3922      2.00000
     23       0.4764      2.00000
     24       0.5879      2.00000
     25       0.5949      2.00000
     26       0.7854      2.00000
     27       0.9711      2.00000
     28       0.9724      2.00000
     29       1.2470      2.00000
     30       1.6380      2.00000
     31       1.6685      2.00000
     32       1.9421      2.00000
     33       2.0073      2.00000
     34       2.0462      2.00000
     35       2.2589      2.00000
     36       2.3492      2.00000
     37       2.4566      2.00000
     38       2.5970      2.00000
     39       2.7447      2.00000
     40       3.0631      2.00000
     41       3.0823      2.00000
     42       3.2285      2.00000
     43       3.4028      2.00000
     44       3.4343      2.00000
     45       3.6315      2.00000
     46       3.7655      2.00000
     47       4.0534      2.00000
     48       4.1167      2.00000
     49       4.1431      2.00000
     50       4.2268      2.00000
     51       4.2467      2.00000
     52       4.4529      2.00011
     53       4.4787      2.00023
     54       4.6193      2.00631
     55       4.6579      2.01276
     56       4.8446      2.06805
     57       6.5061     -0.00000
     58       6.9237     -0.00000
     59       7.3573     -0.00000
     60       7.3750     -0.00000
     61       7.5355     -0.00000
     62       7.6978     -0.00000
     63       7.7935     -0.00000
     64       7.9866     -0.00000
     65       8.0704     -0.00000
     66       8.0820     -0.00000
     67       8.2001     -0.00000
     68       8.4036     -0.00000
     69       8.5121     -0.00000
     70       8.5688     -0.00000
     71       8.7714     -0.00000
     72       8.9217     -0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -8.3101      2.00000
      2      -8.0936      2.00000
      3      -7.7011      2.00000
      4      -7.6102      2.00000
      5      -7.4654      2.00000
      6      -7.3662      2.00000
      7      -6.9682      2.00000
      8      -6.9550      2.00000
      9      -6.9344      2.00000
     10      -6.7926      2.00000
     11      -6.7007      2.00000
     12      -6.6049      2.00000
     13      -4.1253      2.00000
     14      -4.0915      2.00000
     15      -3.4599      2.00000
     16      -3.4595      2.00000
     17      -3.3616      2.00000
     18      -3.1189      2.00000
     19      -2.6905      2.00000
     20      -2.6831      2.00000
     21      -0.0435      2.00000
     22      -0.0169      2.00000
     23       0.0891      2.00000
     24       0.1285      2.00000
     25       0.7054      2.00000
     26       0.8240      2.00000
     27       0.8525      2.00000
     28       0.9926      2.00000
     29       1.0271      2.00000
     30       1.4230      2.00000
     31       1.4270      2.00000
     32       1.6041      2.00000
     33       1.6617      2.00000
     34       1.8885      2.00000
     35       2.1521      2.00000
     36       2.2017      2.00000
     37       2.2264      2.00000
     38       2.4775      2.00000
     39       2.6106      2.00000
     40       2.6248      2.00000
     41       2.8720      2.00000
     42       2.9899      2.00000
     43       3.1456      2.00000
     44       3.1664      2.00000
     45       3.4690      2.00000
     46       3.6309      2.00000
     47       3.6511      2.00000
     48       3.6686      2.00000
     49       3.9440      2.00000
     50       3.9681      2.00000
     51       4.0602      2.00000
     52       4.0720      2.00000
     53       4.5201      2.00068
     54       4.5957      2.00391
     55       4.6295      2.00768
     56       4.8404      2.06928
     57       6.6605     -0.00000
     58       7.2298     -0.00000
     59       7.2560     -0.00000
     60       7.3624     -0.00000
     61       7.7052     -0.00000
     62       7.7897     -0.00000
     63       7.8013     -0.00000
     64       7.8120     -0.00000
     65       8.0603     -0.00000
     66       8.0922     -0.00000
     67       8.2268     -0.00000
     68       8.5983     -0.00000
     69       8.6138     -0.00000
     70       8.6929     -0.00000
     71       8.9828     -0.00000
     72       9.0402     -0.00000

 k-point     5 :       0.0000    0.0000    0.4444
  band No.  band energies     occupation 
      1      -7.7824      2.00000
      2      -7.6160      2.00000
      3      -7.3157      2.00000
      4      -7.2680      2.00000
      5      -7.2509      2.00000
      6      -7.1820      2.00000
      7      -7.1232      2.00000
      8      -7.0505      2.00000
      9      -7.0274      2.00000
     10      -6.7664      2.00000
     11      -6.7658      2.00000
     12      -6.7249      2.00000
     13      -4.0019      2.00000
     14      -3.9504      2.00000
     15      -3.7269      2.00000
     16      -3.6136      2.00000
     17      -3.5912      2.00000
     18      -3.3296      2.00000
     19      -3.3069      2.00000
     20      -3.2982      2.00000
     21      -0.1960      2.00000
     22      -0.1709      2.00000
     23      -0.1597      2.00000
     24      -0.0674      2.00000
     25       0.7699      2.00000
     26       0.9494      2.00000
     27       0.9665      2.00000
     28       1.0063      2.00000
     29       1.0335      2.00000
     30       1.3128      2.00000
     31       1.5356      2.00000
     32       1.6534      2.00000
     33       1.6675      2.00000
     34       1.7276      2.00000
     35       1.7789      2.00000
     36       1.9266      2.00000
     37       2.0702      2.00000
     38       2.2314      2.00000
     39       2.2788      2.00000
     40       2.4005      2.00000
     41       2.5374      2.00000
     42       2.6230      2.00000
     43       2.7889      2.00000
     44       2.9721      2.00000
     45       3.5679      2.00000
     46       3.6056      2.00000
     47       3.6677      2.00000
     48       3.6780      2.00000
     49       3.7186      2.00000
     50       3.8386      2.00000
     51       3.9147      2.00000
     52       3.9719      2.00000
     53       4.4410      2.00008
     54       4.4471      2.00009
     55       4.7745      2.05666
     56       4.9428      1.87672
     57       7.1002     -0.00000
     58       7.1194     -0.00000
     59       7.2409     -0.00000
     60       7.3146     -0.00000
     61       7.3626     -0.00000
     62       7.4772     -0.00000
     63       7.5961     -0.00000
     64       7.7150     -0.00000
     65       7.8579     -0.00000
     66       8.1191     -0.00000
     67       8.5357     -0.00000
     68       8.5754     -0.00000
     69       8.7108     -0.00000
     70       8.9384     -0.00000
     71       8.9900     -0.00000
     72       9.0694     -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
 40.104 -67.914   0.044   0.000  -0.042   0.071   0.000  -0.068
-67.914 117.426  -0.073  -0.000   0.070  -0.117  -0.000   0.113
  0.044  -0.073   9.206   0.000   0.002  14.664   0.000   0.004
  0.000  -0.000   0.000   9.208  -0.000   0.000  14.668  -0.000
 -0.042   0.070   0.002  -0.000   9.206   0.004  -0.000  14.664
  0.071  -0.117  14.664   0.000   0.004  23.368   0.000   0.006
  0.000  -0.000   0.000  14.668  -0.000   0.000  23.373  -0.000
 -0.068   0.113   0.004  -0.000  14.664   0.006  -0.000  23.367
  0.004  -0.007  -0.004  -0.000   0.004  -0.007  -0.000   0.007
  0.000  -0.000   0.000   0.004  -0.000   0.000   0.007  -0.000
  0.002  -0.004  -0.002   0.000   0.003  -0.003   0.000   0.004
 -0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.006   0.000
 -0.000   0.000  -0.003  -0.000  -0.004  -0.006  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.026  -0.029  -0.185   0.000   0.174   0.046   0.000  -0.043  -0.012   0.000  -0.008   0.000  -0.013
 -0.029   0.014   0.074   0.000  -0.068  -0.019   0.000   0.017   0.003   0.000   0.002   0.000   0.002
 -0.185   0.074   2.724   0.000  -0.207  -0.807   0.000   0.052  -0.106   0.000  -0.091   0.000  -0.107
  0.000   0.000  -0.000   2.404   0.000   0.000  -0.700   0.000  -0.000   0.013   0.000  -0.081  -0.000
  0.174  -0.068  -0.207   0.000   2.443   0.052   0.000  -0.693   0.053   0.000   0.019   0.000  -0.019
  0.046  -0.019  -0.807   0.000   0.052   0.268   0.000  -0.018   0.033  -0.000   0.027   0.000   0.032
 -0.000   0.000  -0.000  -0.700   0.000   0.000   0.228  -0.000   0.000  -0.003  -0.000   0.023   0.000
 -0.043   0.017   0.052  -0.000  -0.693  -0.018   0.000   0.221  -0.018  -0.000  -0.008   0.000   0.003
 -0.012   0.003  -0.106   0.000   0.053   0.033   0.000  -0.018   0.026   0.000   0.010   0.000   0.012
  0.000   0.000   0.000   0.013   0.000   0.000  -0.003   0.000  -0.000   0.019   0.000   0.012   0.000
 -0.008   0.002  -0.091   0.000   0.019   0.027   0.000  -0.008   0.010   0.000   0.017   0.000   0.009
  0.000   0.000   0.000  -0.081   0.000   0.000   0.023  -0.000   0.000   0.012   0.000   0.038   0.000
 -0.013   0.002  -0.107   0.000  -0.019   0.032   0.000   0.003   0.012   0.000   0.009   0.000   0.021


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


    CHARGE:  cpu time      0.0178: real time      0.0181
    FORLOC:  cpu time      0.0009: real time      0.0019
    FORNL :  cpu time      0.0515: real time      0.0561
    STRESS:  cpu time      0.1110: real time      0.1160
    FORCOR:  cpu time      0.1094: real time      0.1153
    FORHAR:  cpu time      0.0028: real time      0.0040
    MIXING:  cpu time      0.0004: real time      0.0004
    OFIELD:  cpu time      0.0001: real time      0.0005

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    47.01744    47.01744    47.01744
  Ewald   -1372.47321 -1616.22704 -1296.99773    -0.01002     0.00000    -0.00000
  Hartree   227.02256    99.50332   260.29057    -0.00787    -0.00000    -0.00000
  E(xc)    -413.35109  -414.89307  -413.93000    -0.00016     0.00000     0.00000
  Local    -899.37599  -540.76849 -1000.59100     0.01723     0.00000     0.00000
  n-local  1525.96666  1540.37922  1530.44001     0.00182     0.00001    -0.00001
  augment  -349.02160  -352.74256  -348.84300    -0.00032    -0.00000    -0.00000
  Kinetic  1235.42851  1238.90354  1223.94353     0.00165     0.00003    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.21328     1.17236     1.32983     0.00233     0.00000     0.00000
  in kB       3.95117     3.81789     4.33073     0.00759     0.00000     0.00000
  external pressure =        4.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      491.98
      direct lattice vectors                 reciprocal lattice vectors
    11.070300102  0.000000000  0.000000000     0.090331788  0.000000000  0.000000000
     0.000000000 11.541399956  0.000000000     0.000000000  0.086644602  0.000000000
     0.000000000  0.000000000  3.850600004     0.000000000  0.000000000  0.259699787

  length of vectors
    11.070300102 11.541399956  3.850600004     0.090331788  0.086644602  0.259699787


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.171E+02 0.394E+02 -.551E-05   0.236E+02 -.462E+02 0.450E-14   -.644E+01 0.663E+01 0.102E-20   -.250E-03 0.421E-03 0.161E-09
   -.171E+02 -.394E+02 0.193E-05   0.236E+02 0.462E+02 0.142E-14   -.644E+01 -.663E+01 -.248E-21   -.107E-03 -.597E-03 -.189E-09
   0.171E+02 -.394E+02 -.498E-05   -.236E+02 0.462E+02 -.390E-14   0.644E+01 -.663E+01 0.103E-20   0.244E-03 -.414E-03 0.161E-09
   0.171E+02 0.394E+02 0.810E-06   -.236E+02 -.462E+02 -.141E-14   0.644E+01 0.663E+01 0.375E-21   0.113E-03 0.591E-03 -.189E-09
   0.125E+02 -.343E+02 -.404E-05   -.997E+01 0.439E+02 0.775E-15   -.256E+01 -.959E+01 0.876E-23   0.127E-03 0.220E-03 0.687E-09
   0.126E+02 0.343E+02 0.262E-05   -.998E+01 -.439E+02 0.113E-14   -.256E+01 0.959E+01 0.236E-21   -.505E-04 -.381E-03 -.397E-09
   -.125E+02 0.343E+02 -.565E-05   0.997E+01 -.439E+02 0.463E-14   0.256E+01 0.959E+01 -.293E-22   -.124E-03 -.211E-03 0.687E-09
   -.126E+02 -.343E+02 0.329E-05   0.998E+01 0.439E+02 -.333E-14   0.256E+01 -.959E+01 -.280E-21   0.479E-04 0.371E-03 -.397E-09
   0.254E+02 0.142E+02 -.404E-05   -.277E+02 -.172E+02 -.376E-15   0.216E+01 0.287E+01 0.192E-21   -.143E-03 0.844E-03 -.173E-09
   0.431E+02 -.472E+02 -.173E-05   -.450E+02 0.498E+02 0.111E-14   0.186E+01 -.248E+01 0.158E-21   0.233E-03 -.792E-03 -.736E-09
   0.254E+02 -.142E+02 -.636E-06   -.277E+02 0.172E+02 -.189E-14   0.216E+01 -.287E+01 0.224E-21   -.330E-03 -.952E-03 0.346E-09
   0.431E+02 0.472E+02 -.489E-06   -.450E+02 -.498E+02 0.235E-14   0.186E+01 0.249E+01 0.237E-21   0.155E-03 0.722E-03 0.533E-09
   -.254E+02 -.142E+02 -.515E-05   0.277E+02 0.172E+02 -.478E-14   -.216E+01 -.287E+01 0.912E-22   0.150E-03 -.836E-03 -.173E-09
   -.431E+02 0.472E+02 -.386E-05   0.450E+02 -.498E+02 -.564E-14   -.186E+01 0.248E+01 -.211E-21   -.238E-03 0.804E-03 -.736E-09
   -.254E+02 0.142E+02 -.135E-05   0.277E+02 -.172E+02 0.589E-14   -.216E+01 0.287E+01 -.189E-21   0.323E-03 0.943E-03 0.346E-09
   -.431E+02 -.472E+02 -.416E-06   0.450E+02 0.498E+02 0.445E-15   -.186E+01 -.249E+01 -.479E-21   -.150E-03 -.733E-03 0.533E-09
   -.184E+02 0.607E+02 0.629E-06   0.194E+02 -.644E+02 -.547E-15   -.101E+01 0.368E+01 -.335E-21   -.442E-03 0.654E-03 -.445E-09
   -.184E+02 -.607E+02 -.348E-05   0.194E+02 0.644E+02 0.364E-14   -.101E+01 -.368E+01 0.721E-22   -.525E-03 -.488E-03 0.131E-08
   0.184E+02 -.607E+02 0.798E-06   -.194E+02 0.644E+02 0.973E-16   0.101E+01 -.368E+01 0.202E-21   0.445E-03 -.657E-03 -.445E-09
   0.184E+02 0.607E+02 -.495E-05   -.194E+02 -.644E+02 -.111E-14   0.101E+01 0.368E+01 -.357E-21   0.522E-03 0.492E-03 0.131E-08
 -----------------------------------------------------------------------------------------------
   0.583E-03 -.369E-03 -.362E-04   0.142E-13 -.284E-13 0.299E-14   0.200E-14 -.222E-14 0.172E-20   -.328E-06 0.440E-06 0.219E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.16075      4.05634      2.88795         0.052979     -0.155477      0.000000
     10.69579      1.71436      0.96265         0.053723      0.155426     -0.000000
      5.90955      7.48506      0.96265        -0.052979      0.155477      0.000000
      0.37451      9.82704      2.88795        -0.053723     -0.155426      0.000000
      1.91572      5.44327      0.96265         0.016269      0.021223      0.000000
      7.45098      0.32743      2.88795         0.015126     -0.021403      0.000000
      9.15458      6.09813      2.88795        -0.016269     -0.021223      0.000000
      3.61932     11.21397      0.96265        -0.015126      0.021403     -0.000000
      0.63079      4.32514      2.88795        -0.102525     -0.159497     -0.000000
      4.13354      6.32965      2.88795        -0.038546      0.095222     -0.000000
      6.16594      1.44556      0.96265        -0.102160      0.159151     -0.000000
      9.66869     10.98245      0.96265        -0.038571     -0.095411     -0.000000
     10.43951      7.21626      0.96265         0.102525      0.159497     -0.000000
      6.93676      5.21175      0.96265         0.038546     -0.095222     -0.000000
      4.90436     10.09584      2.88795         0.102160     -0.159151      0.000000
      1.40161      0.55895      2.88795         0.038571      0.095411     -0.000000
      2.11354      9.14668      0.96265         0.018908      0.016633     -0.000000
      7.64869      8.16543      2.88795         0.018761     -0.017078     -0.000000
      8.95676      2.39473      2.88795        -0.018908     -0.016633     -0.000000
      3.42161      3.37597      0.96265        -0.018761      0.017078     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000583     -0.000369     -0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -55.97433006 eV

  energy  without entropy=      -56.01220890  energy(sigma->0) =      -55.98695634
 


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


    POTLOK:  cpu time      0.1119: real time      0.1136


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


 stress matrix after NEB project (eV)
      1.21328      0.00233      0.00000
      0.00233      1.17236      0.00000
      0.00000      0.00000      1.32983
  FORCES: max atom, RMS     0.189607    0.122296
  FORCE total and by dimension    0.546925    0.159497
  Stress total and by dimension    2.148239    1.329832


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


    WAVPRE:  cpu time      0.0109: real time      0.0235
    FEWALD:  cpu time      0.0006: real time      0.0009
    GENKIN:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0203: real time      0.0206
     LOOP+:  cpu time      5.7667: real time      6.4572


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


    POTLOK:  cpu time      0.1105: real time      0.1112
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      0.2229: real time      0.2229
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0168: real time      0.0168
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3528: real time      0.3536

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.2454611E-01  (-0.1057785E+00)
 number of electron     111.9999945 magnetization 
 augmentation part      -16.5897479 magnetization 

 Broyden mixing:
  rms(total) = 0.12918E+00    rms(broyden)= 0.12918E+00
  rms(prec ) = 0.14338E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.59856725
  Ewald energy   TEWEN  =     -4276.88102252
  -Hartree energ DENC   =      -581.96571243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.58400138
  PAW double counting   =      8417.60138337    -7932.05721814
  entropy T*S    EENTRO =         0.03763354
  eigenvalues    EBANDS =       -53.17839978
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99887514 eV

  energy without entropy =      -56.03650868  energy(sigma->0) =      -56.01141965


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




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


    POTLOK:  cpu time      0.1092: real time      0.1190
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2468: real time      0.2468
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0168: real time      0.0168
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3754: real time      0.3853

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1311486E-01  (-0.1007688E-01)
 number of electron     111.9999945 magnetization 
 augmentation part      -16.5845802 magnetization 

 Broyden mixing:
  rms(total) = 0.51786E-01    rms(broyden)= 0.51785E-01
  rms(prec ) = 0.57324E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0616
  1.0616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.59856725
  Ewald energy   TEWEN  =     -4276.88102252
  -Hartree energ DENC   =      -585.29108310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.42446808
  PAW double counting   =      8308.08647139    -7822.56623473
  entropy T*S    EENTRO =         0.03765126
  eigenvalues    EBANDS =       -49.97553671
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98576028 eV

  energy without entropy =      -56.02341154  energy(sigma->0) =      -55.99831070


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




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


    POTLOK:  cpu time      0.1097: real time      0.1236
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2398: real time      0.2398
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3691: real time      0.3829

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.3014522E-02  (-0.9808618E-03)
 number of electron     111.9999945 magnetization 
 augmentation part      -16.5737167 magnetization 

 Broyden mixing:
  rms(total) = 0.26472E-01    rms(broyden)= 0.26471E-01
  rms(prec ) = 0.28958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2796
  1.1093  1.4499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.59856725
  Ewald energy   TEWEN  =     -4276.88102252
  -Hartree energ DENC   =      -586.49274091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.40522218
  PAW double counting   =      8263.86666309    -7778.30751355
  entropy T*S    EENTRO =         0.03769421
  eigenvalues    EBANDS =       -48.82906610
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98274576 eV

  energy without entropy =      -56.02043997  energy(sigma->0) =      -55.99531049


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




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


    POTLOK:  cpu time      0.1090: real time      0.1202
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2480: real time      0.2480
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3765: real time      0.3877

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1067593E-02  (-0.1150943E-03)
 number of electron     111.9999945 magnetization 
 augmentation part      -16.5675174 magnetization 

 Broyden mixing:
  rms(total) = 0.79397E-02    rms(broyden)= 0.79396E-02
  rms(prec ) = 0.89046E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2754
  0.9992  1.4135  1.4135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.59856725
  Ewald energy   TEWEN  =     -4276.88102252
  -Hartree energ DENC   =      -586.86882124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.42787525
  PAW double counting   =      8247.27793938    -7761.67340023
  entropy T*S    EENTRO =         0.03773700
  eigenvalues    EBANDS =       -48.47469750
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98167816 eV

  energy without entropy =      -56.01941517  energy(sigma->0) =      -55.99425716


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




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


    POTLOK:  cpu time      0.1088: real time      0.1205
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2444: real time      0.2479
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0168: real time      0.0168
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3728: real time      0.3879

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1185854E-03  (-0.2068292E-04)
 number of electron     111.9999945 magnetization 
 augmentation part      -16.5644467 magnetization 

 Broyden mixing:
  rms(total) = 0.43406E-02    rms(broyden)= 0.43406E-02
  rms(prec ) = 0.47049E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2838
  1.4889  1.4889  0.9217  1.2359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.59856725
  Ewald energy   TEWEN  =     -4276.88102252
  -Hartree energ DENC   =      -587.05428301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.42900066
  PAW double counting   =      8250.89696481    -7765.27539267
  entropy T*S    EENTRO =         0.03771800
  eigenvalues    EBANDS =       -48.30500573
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98155958 eV

  energy without entropy =      -56.01927758  energy(sigma->0) =      -55.99413224


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




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


    POTLOK:  cpu time      0.1101: real time      0.1208
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.1979: real time      0.1980
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3276: real time      0.3383

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.2929177E-04  (-0.3174740E-05)
 number of electron     111.9999945 magnetization 
 augmentation part      -16.5633043 magnetization 

 Broyden mixing:
  rms(total) = 0.34355E-02    rms(broyden)= 0.34355E-02
  rms(prec ) = 0.35230E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5292
  2.3335  2.3335  1.0671  1.0671  0.8450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.59856725
  Ewald energy   TEWEN  =     -4276.88102252
  -Hartree energ DENC   =      -587.15707321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.42746401
  PAW double counting   =      8256.20208906    -7770.57044403
  entropy T*S    EENTRO =         0.03770936
  eigenvalues    EBANDS =       -48.21378713
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98153029 eV

  energy without entropy =      -56.01923964  energy(sigma->0) =      -55.99410007


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




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


    POTLOK:  cpu time      0.1088: real time      0.1203
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      0.1715: real time      0.1715
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.2827: real time      0.2942

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.7923326E-05  (-0.6517161E-06)
 number of electron     111.9999945 magnetization 
 augmentation part      -16.5633043 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.59856725
  Ewald energy   TEWEN  =     -4276.88102252
  -Hartree energ DENC   =      -587.19103695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.42653302
  PAW double counting   =      8265.13144299    -7779.49232876
  entropy T*S    EENTRO =         0.03771447
  eigenvalues    EBANDS =       -48.18822078
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98152236 eV

  energy without entropy =      -56.01923684  energy(sigma->0) =      -55.99409385


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -87.9415       2 -87.9415       3 -87.9415       4 -87.9415       5 -87.9743
       6 -87.9743       7 -87.9743       8 -87.9743       9 -85.9323      10 -85.9902
      11 -85.9322      12 -85.9901      13 -85.9323      14 -85.9901      15 -85.9323
      16 -85.9901      17 -85.9814      18 -85.9812      19 -85.9814      20 -85.9812
 
 
 
 E-fermi :   4.9618     XC(G=0):  -9.4194     alpha+bet :-10.7170

 Fermi energy:         4.9617720547

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1132      2.00000
      2      -8.8459      2.00000
      3      -8.4128      2.00000
      4      -8.2896      2.00000
      5      -8.1958      2.00000
      6      -7.9717      2.00000
      7      -7.3877      2.00000
      8      -7.1580      2.00000
      9      -7.0631      2.00000
     10      -6.9176      2.00000
     11      -6.8758      2.00000
     12      -6.8233      2.00000
     13      -3.8913      2.00000
     14      -3.6692      2.00000
     15      -3.6366      2.00000
     16      -3.1076      2.00000
     17      -3.0224      2.00000
     18      -2.9798      2.00000
     19      -1.9086      2.00000
     20      -1.3076      2.00000
     21       0.3814      2.00000
     22       0.4779      2.00000
     23       0.7920      2.00000
     24       1.0232      2.00000
     25       1.4867      2.00000
     26       1.5317      2.00000
     27       1.5537      2.00000
     28       1.6178      2.00000
     29       1.8826      2.00000
     30       1.9980      2.00000
     31       2.2141      2.00000
     32       2.3189      2.00000
     33       2.3887      2.00000
     34       2.4014      2.00000
     35       2.5566      2.00000
     36       2.6632      2.00000
     37       2.6703      2.00000
     38       2.7151      2.00000
     39       2.9910      2.00000
     40       3.0930      2.00000
     41       3.3123      2.00000
     42       3.5871      2.00000
     43       3.6137      2.00000
     44       3.7405      2.00000
     45       3.7821      2.00000
     46       3.8029      2.00000
     47       3.8532      2.00000
     48       3.9335      2.00000
     49       3.9398      2.00000
     50       4.0405      2.00000
     51       4.4521      2.00186
     52       4.5192      2.00758
     53       4.6783      2.06225
     54       4.7901      2.00699
     55       4.7950      1.99634
     56       4.9193      1.35034
     57       6.3389     -0.00000
     58       6.4264     -0.00000
     59       6.5270     -0.00000
     60       6.7660     -0.00000
     61       7.0343     -0.00000
     62       7.0971     -0.00000
     63       7.3373     -0.00000
     64       7.4638     -0.00000
     65       7.6077     -0.00000
     66       7.6763     -0.00000
     67       7.7453     -0.00000
     68       7.8629     -0.00000
     69       8.0349     -0.00000
     70       8.0401     -0.00000
     71       8.0728     -0.00000
     72       8.3343     -0.00000

 k-point     2 :       0.0000    0.0000    0.1111
  band No.  band energies     occupation 
      1      -9.0215      2.00000
      2      -8.7585      2.00000
      3      -8.3305      2.00000
      4      -8.2103      2.00000
      5      -8.1105      2.00000
      6      -7.8970      2.00000
      7      -7.3227      2.00000
      8      -7.1241      2.00000
      9      -7.0357      2.00000
     10      -6.8644      2.00000
     11      -6.8477      2.00000
     12      -6.8076      2.00000
     13      -3.9490      2.00000
     14      -3.7133      2.00000
     15      -3.6377      2.00000
     16      -3.1358      2.00000
     17      -3.0472      2.00000
     18      -3.0070      2.00000
     19      -1.9776      2.00000
     20      -1.4888      2.00000
     21       0.4465      2.00000
     22       0.4471      2.00000
     23       0.7481      2.00000
     24       0.9497      2.00000
     25       1.0881      2.00000
     26       1.2201      2.00000
     27       1.2794      2.00000
     28       1.4696      2.00000
     29       1.4786      2.00000
     30       1.7807      2.00000
     31       1.7956      2.00000
     32       1.9158      2.00000
     33       2.2332      2.00000
     34       2.3127      2.00000
     35       2.6147      2.00000
     36       2.7500      2.00000
     37       2.8328      2.00000
     38       2.8692      2.00000
     39       2.9615      2.00000
     40       2.9697      2.00000
     41       3.0674      2.00000
     42       3.1912      2.00000
     43       3.3676      2.00000
     44       3.4869      2.00000
     45       3.5990      2.00000
     46       3.8622      2.00000
     47       3.9561      2.00000
     48       3.9761      2.00000
     49       4.0670      2.00000
     50       4.2747      2.00001
     51       4.5213      2.00788
     52       4.5959      2.02667
     53       4.6459      2.04805
     54       4.7101      2.07059
     55       4.7846      2.01780
     56       4.7895      2.00833
     57       6.4232     -0.00000
     58       6.6529     -0.00000
     59       6.9077     -0.00000
     60       7.0289     -0.00000
     61       7.1524     -0.00000
     62       7.2129     -0.00000
     63       7.4337     -0.00000
     64       7.4667     -0.00000
     65       7.5692     -0.00000
     66       7.6592     -0.00000
     67       7.8155     -0.00000
     68       7.9361     -0.00000
     69       7.9388     -0.00000
     70       8.0780     -0.00000
     71       8.1875     -0.00000
     72       8.6931     -0.00000

 k-point     3 :       0.0000    0.0000    0.2222
  band No.  band energies     occupation 
      1      -8.7533      2.00000
      2      -8.5041      2.00000
      3      -8.0949      2.00000
      4      -7.9842      2.00000
      5      -7.8659      2.00000
      6      -7.6875      2.00000
      7      -7.1557      2.00000
      8      -7.0459      2.00000
      9      -6.9833      2.00000
     10      -6.7944      2.00000
     11      -6.7877      2.00000
     12      -6.7402      2.00000
     13      -4.0971      2.00000
     14      -3.9434      2.00000
     15      -3.5745      2.00000
     16      -3.2700      2.00000
     17      -3.1715      2.00000
     18      -3.0731      2.00000
     19      -2.2537      2.00000
     20      -2.0347      2.00000
     21       0.3329      2.00000
     22       0.3593      2.00000
     23       0.4406      2.00000
     24       0.5515      2.00000
     25       0.5558      2.00000
     26       0.7328      2.00000
     27       0.9234      2.00000
     28       0.9329      2.00000
     29       1.1896      2.00000
     30       1.5773      2.00000
     31       1.6142      2.00000
     32       1.8806      2.00000
     33       1.9442      2.00000
     34       1.9904      2.00000
     35       2.1926      2.00000
     36       2.2818      2.00000
     37       2.3897      2.00000
     38       2.5312      2.00000
     39       2.6776      2.00000
     40       2.9951      2.00000
     41       3.0108      2.00000
     42       3.1453      2.00000
     43       3.3220      2.00000
     44       3.3562      2.00000
     45       3.5492      2.00000
     46       3.6769      2.00000
     47       3.9654      2.00000
     48       4.0180      2.00000
     49       4.0621      2.00000
     50       4.1232      2.00000
     51       4.1509      2.00000
     52       4.3466      2.00012
     53       4.3740      2.00026
     54       4.5155      2.00706
     55       4.5585      2.01515
     56       4.7317      2.06904
     57       6.3751     -0.00000
     58       6.7858     -0.00000
     59       7.2273     -0.00000
     60       7.2387     -0.00000
     61       7.4018     -0.00000
     62       7.5721     -0.00000
     63       7.6643     -0.00000
     64       7.8535     -0.00000
     65       7.9436     -0.00000
     66       7.9636     -0.00000
     67       8.0759     -0.00000
     68       8.2522     -0.00000
     69       8.3747     -0.00000
     70       8.4231     -0.00000
     71       8.6321     -0.00000
     72       8.7756     -0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -8.3328      2.00000
      2      -8.1109      2.00000
      3      -7.7462      2.00000
      4      -7.6521      2.00000
      5      -7.5007      2.00000
      6      -7.3965      2.00000
      7      -7.0284      2.00000
      8      -7.0002      2.00000
      9      -6.9974      2.00000
     10      -6.8393      2.00000
     11      -6.7639      2.00000
     12      -6.6650      2.00000
     13      -4.1922      2.00000
     14      -4.1621      2.00000
     15      -3.5496      2.00000
     16      -3.5470      2.00000
     17      -3.4467      2.00000
     18      -3.2055      2.00000
     19      -2.7942      2.00000
     20      -2.7894      2.00000
     21      -0.0751      2.00000
     22      -0.0475      2.00000
     23       0.0557      2.00000
     24       0.0970      2.00000
     25       0.6527      2.00000
     26       0.7682      2.00000
     27       0.8034      2.00000
     28       0.9508      2.00000
     29       0.9807      2.00000
     30       1.3587      2.00000
     31       1.3594      2.00000
     32       1.5437      2.00000
     33       1.6125      2.00000
     34       1.8252      2.00000
     35       2.0791      2.00000
     36       2.1400      2.00000
     37       2.1642      2.00000
     38       2.4107      2.00000
     39       2.5328      2.00000
     40       2.5466      2.00000
     41       2.8001      2.00000
     42       2.9159      2.00000
     43       3.0681      2.00000
     44       3.0999      2.00000
     45       3.3881      2.00000
     46       3.5407      2.00000
     47       3.5691      2.00000
     48       3.5794      2.00000
     49       3.8606      2.00000
     50       3.8687      2.00000
     51       3.9721      2.00000
     52       3.9954      2.00000
     53       4.4189      2.00084
     54       4.4890      2.00416
     55       4.5257      2.00855
     56       4.7305      2.06933
     57       6.5342     -0.00000
     58       7.0949     -0.00000
     59       7.1179     -0.00000
     60       7.2119     -0.00000
     61       7.5681     -0.00000
     62       7.6620     -0.00000
     63       7.6664     -0.00000
     64       7.6705     -0.00000
     65       7.9288     -0.00000
     66       7.9711     -0.00000
     67       8.0919     -0.00000
     68       8.4556     -0.00000
     69       8.4874     -0.00000
     70       8.5586     -0.00000
     71       8.8318     -0.00000
     72       8.8872     -0.00000

 k-point     5 :       0.0000    0.0000    0.4444
  band No.  band energies     occupation 
      1      -7.8144      2.00000
      2      -7.6426      2.00000
      3      -7.3726      2.00000
      4      -7.3286      2.00000
      5      -7.2833      2.00000
      6      -7.2143      2.00000
      7      -7.1670      2.00000
      8      -7.0971      2.00000
      9      -7.0869      2.00000
     10      -6.8227      2.00000
     11      -6.8182      2.00000
     12      -6.7820      2.00000
     13      -4.0740      2.00000
     14      -4.0142      2.00000
     15      -3.7997      2.00000
     16      -3.6990      2.00000
     17      -3.6618      2.00000
     18      -3.4218      2.00000
     19      -3.4050      2.00000
     20      -3.3807      2.00000
     21      -0.2319      2.00000
     22      -0.2002      2.00000
     23      -0.1960      2.00000
     24      -0.0976      2.00000
     25       0.7206      2.00000
     26       0.8842      2.00000
     27       0.9014      2.00000
     28       0.9496      2.00000
     29       0.9866      2.00000
     30       1.2629      2.00000
     31       1.4790      2.00000
     32       1.5949      2.00000
     33       1.6065      2.00000
     34       1.6535      2.00000
     35       1.7090      2.00000
     36       1.8635      2.00000
     37       2.0094      2.00000
     38       2.1516      2.00000
     39       2.2159      2.00000
     40       2.3223      2.00000
     41       2.4599      2.00000
     42       2.5618      2.00000
     43       2.7240      2.00000
     44       2.8975      2.00000
     45       3.4845      2.00000
     46       3.5237      2.00000
     47       3.5889      2.00000
     48       3.6022      2.00000
     49       3.6441      2.00000
     50       3.7643      2.00000
     51       3.8185      2.00000
     52       3.8792      2.00000
     53       4.3412      2.00010
     54       4.3472      2.00012
     55       4.6683      2.05816
     56       4.8336      1.87508
     57       6.9533     -0.00000
     58       6.9956     -0.00000
     59       7.0945     -0.00000
     60       7.1880     -0.00000
     61       7.2220     -0.00000
     62       7.3409     -0.00000
     63       7.4632     -0.00000
     64       7.5909     -0.00000
     65       7.7192     -0.00000
     66       7.9891     -0.00000
     67       8.3977     -0.00000
     68       8.4277     -0.00000
     69       8.5820     -0.00000
     70       8.8098     -0.00000
     71       8.8431     -0.00000
     72       8.9176     -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
 40.139 -67.972   0.042   0.000  -0.041   0.067   0.000  -0.066
-67.972 117.527  -0.070  -0.000   0.068  -0.112  -0.000   0.110
  0.042  -0.070   9.212   0.000   0.002  14.673   0.000   0.004
  0.000  -0.000   0.000   9.214  -0.000   0.000  14.676  -0.000
 -0.041   0.068   0.002  -0.000   9.211   0.004  -0.000  14.673
  0.067  -0.112  14.673   0.000   0.004  23.382   0.000   0.006
  0.000  -0.000   0.000  14.676  -0.000   0.000  23.387  -0.000
 -0.066   0.110   0.004  -0.000  14.673   0.006  -0.000  23.382
  0.004  -0.007  -0.004  -0.000   0.003  -0.006  -0.000   0.006
  0.000  -0.000   0.000   0.004  -0.000   0.000   0.006  -0.000
  0.002  -0.003  -0.002   0.000   0.002  -0.003   0.000   0.004
 -0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.006   0.000
 -0.000   0.000  -0.003  -0.000  -0.004  -0.005  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.025  -0.031  -0.188  -0.000   0.174   0.048   0.000  -0.043  -0.011   0.000  -0.007  -0.000  -0.012
 -0.031   0.014   0.071   0.000  -0.066  -0.018   0.000   0.016   0.003   0.000   0.002  -0.000   0.002
 -0.188   0.071   2.631   0.000  -0.189  -0.768   0.000   0.045  -0.100   0.000  -0.087  -0.000  -0.102
 -0.000   0.000   0.000   2.356   0.000   0.000  -0.678   0.000   0.000   0.012   0.000  -0.079   0.000
  0.174  -0.066  -0.189   0.000   2.386   0.045   0.000  -0.669   0.050   0.000   0.018   0.000  -0.019
  0.048  -0.018  -0.768   0.000   0.045   0.252   0.000  -0.015   0.030   0.000   0.026   0.000   0.030
  0.000   0.000   0.000  -0.678   0.000   0.000   0.219   0.000   0.000  -0.003   0.000   0.022   0.000
 -0.043   0.016   0.045   0.000  -0.669  -0.015   0.000   0.212  -0.017   0.000  -0.007   0.000   0.004
 -0.011   0.003  -0.100   0.000   0.050   0.030   0.000  -0.017   0.025   0.000   0.010   0.000   0.012
  0.000   0.000   0.000   0.012   0.000   0.000  -0.003   0.000   0.000   0.018   0.000   0.012   0.000
 -0.007   0.002  -0.087   0.000   0.018   0.026   0.000  -0.007   0.010   0.000   0.017   0.000   0.009
  0.000   0.000   0.000  -0.079   0.000   0.000   0.022  -0.000   0.000   0.012   0.000   0.037   0.000
 -0.012   0.002  -0.102   0.000  -0.019   0.030   0.000   0.004   0.012   0.000   0.009   0.000   0.020


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


    CHARGE:  cpu time      0.0176: real time      0.0177
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.0504: real time      0.0504
    STRESS:  cpu time      0.1105: real time      0.1105
    FORCOR:  cpu time      0.1089: real time      0.1124
    FORHAR:  cpu time      0.0019: real time      0.0019
    MIXING:  cpu time      0.0003: real time      0.0003
    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    46.59857    46.59857    46.59857
  Ewald   -1370.55726 -1607.42662 -1298.90812    -0.01643    -0.00000    -0.00000
  Hartree   226.21079   102.92370   258.06971    -0.00691    -0.00000    -0.00000
  E(xc)    -412.68475  -414.16561  -413.25087     0.00004     0.00000     0.00000
  Local    -898.54745  -550.64360  -994.92829     0.02315     0.00000     0.00000
  n-local  1524.20055  1537.85644  1528.49543    -0.00065    -0.00001    -0.00001
  augment  -349.19395  -352.79898  -349.06094    -0.00000    -0.00000    -0.00000
  Kinetic  1232.64721  1236.24043  1221.80359    -0.00009    -0.00001     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.32629    -1.41568    -1.18092    -0.00090     0.00000     0.00000
  in kB      -4.28071    -4.56924    -3.81154    -0.00290     0.00000     0.00000
  external pressure =       -4.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      496.40
      direct lattice vectors                 reciprocal lattice vectors
    11.102698347  0.000062203  0.000000000     0.090068195 -0.000000505  0.000000000
     0.000064848 11.574037642  0.000000000    -0.000000484  0.086400272  0.000000000
     0.000000000  0.000000000  3.862951696     0.000000000  0.000000000  0.258869403

  length of vectors
    11.102698347 11.574037642  3.862951696     0.090068195  0.086400272  0.258869403


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.166E+02 0.381E+02 -.536E-05   0.230E+02 -.448E+02 -.215E-14   -.639E+01 0.664E+01 -.101E-21   -.269E-03 0.187E-03 -.309E-10
   -.166E+02 -.381E+02 0.166E-05   0.230E+02 0.448E+02 0.164E-15   -.640E+01 -.664E+01 -.378E-21   -.180E-04 -.478E-03 0.692E-11
   0.166E+02 -.381E+02 -.498E-05   -.230E+02 0.448E+02 -.203E-14   0.639E+01 -.664E+01 0.424E-22   0.267E-03 -.185E-03 -.309E-10
   0.166E+02 0.381E+02 0.983E-06   -.230E+02 -.448E+02 0.387E-15   0.640E+01 0.664E+01 -.113E-21   0.198E-04 0.476E-03 0.690E-11
   0.126E+02 -.341E+02 -.404E-05   -.101E+02 0.435E+02 -.476E-15   -.249E+01 -.952E+01 0.204E-20   -.256E-03 0.270E-03 0.860E-10
   0.126E+02 0.341E+02 0.262E-05   -.101E+02 -.435E+02 0.161E-14   -.249E+01 0.952E+01 -.334E-21   -.242E-03 -.558E-03 -.124E-10
   -.126E+02 0.341E+02 -.561E-05   0.101E+02 -.435E+02 0.316E-15   0.249E+01 0.952E+01 -.331E-20   0.257E-03 -.267E-03 0.860E-10
   -.126E+02 -.341E+02 0.322E-05   0.101E+02 0.435E+02 -.497E-14   0.249E+01 -.952E+01 0.479E-21   0.242E-03 0.555E-03 -.124E-10
   0.247E+02 0.132E+02 -.379E-05   -.270E+02 -.162E+02 -.425E-14   0.222E+01 0.294E+01 -.310E-21   0.129E-02 0.194E-02 0.746E-10
   0.423E+02 -.459E+02 -.178E-05   -.442E+02 0.484E+02 -.225E-14   0.192E+01 -.257E+01 0.327E-22   -.597E-03 -.707E-03 -.775E-10
   0.247E+02 -.131E+02 -.753E-06   -.270E+02 0.161E+02 -.363E-14   0.222E+01 -.294E+01 0.105E-21   0.104E-02 -.221E-02 -.215E-09
   0.423E+02 0.459E+02 -.352E-06   -.442E+02 -.484E+02 -.828E-15   0.192E+01 0.257E+01 -.762E-21   -.634E-03 0.621E-03 -.128E-09
   -.247E+02 -.132E+02 -.541E-05   0.270E+02 0.162E+02 0.448E-15   -.222E+01 -.294E+01 -.492E-21   -.129E-02 -.193E-02 0.746E-10
   -.423E+02 0.459E+02 -.373E-05   0.442E+02 -.484E+02 -.281E-14   -.192E+01 0.257E+01 -.278E-22   0.595E-03 0.711E-03 -.775E-10
   -.247E+02 0.131E+02 -.117E-05   0.270E+02 -.161E+02 0.676E-14   -.222E+01 0.294E+01 0.649E-22   -.105E-02 0.221E-02 -.215E-09
   -.423E+02 -.459E+02 -.558E-06   0.442E+02 0.484E+02 0.209E-14   -.192E+01 -.257E+01 0.737E-21   0.635E-03 -.625E-03 -.128E-09
   -.183E+02 0.596E+02 0.581E-06   0.193E+02 -.633E+02 0.204E-14   -.104E+01 0.375E+01 0.128E-21   0.134E-02 -.355E-02 -.538E-10
   -.183E+02 -.596E+02 -.349E-05   0.193E+02 0.633E+02 0.956E-16   -.104E+01 -.375E+01 -.324E-21   0.145E-02 0.397E-02 0.162E-09
   0.183E+02 -.596E+02 0.832E-06   -.193E+02 0.633E+02 0.250E-14   0.104E+01 -.375E+01 -.134E-21   -.134E-02 0.355E-02 -.538E-10
   0.183E+02 0.596E+02 -.495E-05   -.193E+02 -.633E+02 0.464E-14   0.104E+01 0.375E+01 0.675E-22   -.145E-02 -.397E-02 0.162E-09
 -----------------------------------------------------------------------------------------------
   0.586E-03 -.372E-03 -.361E-04   -.284E-13 -.853E-13 -.234E-14   -.222E-15 -.133E-14 -.259E-20   0.106E-07 0.382E-07 -.374E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.17844      4.06032      2.89721        -0.026280     -0.005035      0.000000
     10.72970      1.72679      0.96574        -0.025914      0.004945     -0.000000
      5.92432      7.51378      0.96574         0.026280      0.005035      0.000000
      0.37306      9.84731      2.89721         0.025914     -0.004945      0.000000
      1.92214      5.45970      0.96574        -0.024618     -0.082708     -0.000000
      7.47352      0.32736      2.89721        -0.024868      0.082635      0.000000
      9.18062      6.11440      2.89721         0.024618      0.082708     -0.000000
      3.62925     11.24674      0.96574         0.024868     -0.082635      0.000000
      0.62770      4.32966      2.89721        -0.020227     -0.056623     -0.000000
      4.14381      6.35218      2.89721         0.032905     -0.021359      0.000000
      6.17905      1.45738      0.96574        -0.020307      0.056598      0.000000
      9.69518     11.00895      0.96574         0.032959      0.021462      0.000000
     10.47507      7.24444      0.96574         0.020227      0.056623      0.000000
      6.95896      5.22192      0.96574        -0.032905      0.021359      0.000000
      4.92372     10.11672      2.89721         0.020307     -0.056598      0.000000
      1.40758      0.56515      2.89721        -0.032959     -0.021462     -0.000000
      2.12069      9.17336      0.96574        -0.015011      0.068341      0.000000
      7.67203      8.18773      2.89721        -0.015349     -0.068281     -0.000000
      8.98207      2.40074      2.89721         0.015011     -0.068341      0.000000
      3.43073      3.38637      0.96574         0.015349      0.068281     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000586     -0.000372     -0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -55.98152236 eV

  energy  without entropy=      -56.01923684  energy(sigma->0) =      -55.99409385
 
 d Force = 0.7804988E-02[ 0.114E-02, 0.145E-01]  d Energy = 0.7192305E-02 0.613E-03
 d Force = 0.3916354E+01[ 0.385E+01, 0.398E+01]  d Ewald  =-0.8805817E+01 0.127E+02


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


    POTLOK:  cpu time      0.1239: real time      0.1252


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


 stress matrix after NEB project (eV)
     -1.32629     -0.00090      0.00000
     -0.00090     -1.41568      0.00000
      0.00000      0.00000     -1.18092
  FORCES: max atom, RMS     0.086296    0.060346
  FORCE total and by dimension    0.269875    0.082708
  Stress total and by dimension    2.271074    1.415682
 Steepest descent step on ions:
 trial-energy change:   -0.007192  1 .order   -0.007512   -0.025563    0.010538
  (g-gl).g = 0.256E-01      g.g   = 0.256E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.144E-01   g(Stress)= 0.111E-01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.69686  (harmonic =   0.70809) maximal distance =0.00536204
 next E    =   -55.983129   (d E  =  -0.00880)


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


    WAVPRE:  cpu time      0.0030: real time      0.0142
    FEWALD:  cpu time      0.0008: real time      0.0008
    GENKIN:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0226: real time      0.0226
     LOOP+:  cpu time      2.9134: real time      3.0033


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


    POTLOK:  cpu time      0.1182: real time      0.1209
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.2344: real time      0.2347
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0185: real time      0.0185
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.3755: real time      0.3784

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.3187705E-02  (-0.9834256E-02)
 number of electron     111.9999943 magnetization 
 augmentation part      -16.5529661 magnetization 

 Broyden mixing:
  rms(total) = 0.40728E-01    rms(broyden)= 0.40727E-01
  rms(prec ) = 0.44911E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.72501686
  Ewald energy   TEWEN  =     -4279.55944523
  -Hartree energ DENC   =      -588.67191272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.22922788
  PAW double counting   =      8266.05879348    -7780.41652478
  entropy T*S    EENTRO =         0.03778747
  eigenvalues    EBANDS =       -44.35910013
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98471799 eV

  energy without entropy =      -56.02250546  energy(sigma->0) =      -55.99731381


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




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


    POTLOK:  cpu time      0.1170: real time      0.1290
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      0.2548: real time      0.2617
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0162: real time      0.0196
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3906: real time      0.4128

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1208608E-02  (-0.9354456E-03)
 number of electron     111.9999943 magnetization 
 augmentation part      -16.5548251 magnetization 

 Broyden mixing:
  rms(total) = 0.15560E-01    rms(broyden)= 0.15560E-01
  rms(prec ) = 0.17264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0753
  1.0753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.72501686
  Ewald energy   TEWEN  =     -4279.55944523
  -Hartree energ DENC   =      -587.65655042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.27780641
  PAW double counting   =      8300.73032096    -7815.08093054
  entropy T*S    EENTRO =         0.03778290
  eigenvalues    EBANDS =       -45.33179246
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98350938 eV

  energy without entropy =      -56.02129228  energy(sigma->0) =      -55.99610368


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




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


    POTLOK:  cpu time      0.1099: real time      0.1209
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      0.2348: real time      0.2349
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3637: real time      0.3748

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.2708795E-03  (-0.9150482E-04)
 number of electron     111.9999943 magnetization 
 augmentation part      -16.5582082 magnetization 

 Broyden mixing:
  rms(total) = 0.75600E-02    rms(broyden)= 0.75600E-02
  rms(prec ) = 0.83496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2651
  1.1140  1.4163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.72501686
  Ewald energy   TEWEN  =     -4279.55944523
  -Hartree energ DENC   =      -587.28994991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.28347951
  PAW double counting   =      8314.07229176    -7828.43482186
  entropy T*S    EENTRO =         0.03776936
  eigenvalues    EBANDS =       -45.68051493
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98323850 eV

  energy without entropy =      -56.02100787  energy(sigma->0) =      -55.99582829


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




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


    POTLOK:  cpu time      0.1089: real time      0.1208
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2428: real time      0.2428
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3709: real time      0.3829

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.8091519E-04  (-0.1029691E-04)
 number of electron     111.9999943 magnetization 
 augmentation part      -16.5600408 magnetization 

 Broyden mixing:
  rms(total) = 0.24807E-02    rms(broyden)= 0.24807E-02
  rms(prec ) = 0.27784E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2704
  0.9924  1.4094  1.4094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.72501686
  Ewald energy   TEWEN  =     -4279.55944523
  -Hartree energ DENC   =      -587.18117693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.27651497
  PAW double counting   =      8318.33102335    -7832.70699001
  entropy T*S    EENTRO =         0.03775617
  eigenvalues    EBANDS =       -45.78272178
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98315759 eV

  energy without entropy =      -56.02091376  energy(sigma->0) =      -55.99574298


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




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


    POTLOK:  cpu time      0.1081: real time      0.1205
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.1741: real time      0.1776
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.2847: real time      0.3005

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.4879815E-05  (-0.1650106E-05)
 number of electron     111.9999943 magnetization 
 augmentation part      -16.5600408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.72501686
  Ewald energy   TEWEN  =     -4279.55944523
  -Hartree energ DENC   =      -587.12739415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.27604972
  PAW double counting   =      8316.93279294    -7831.31383377
  entropy T*S    EENTRO =         0.03776139
  eigenvalues    EBANDS =       -45.83189598
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98315271 eV

  energy without entropy =      -56.02091410  energy(sigma->0) =      -55.99573984


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -87.9028       2 -87.9029       3 -87.9028       4 -87.9029       5 -87.9366
       6 -87.9366       7 -87.9366       8 -87.9366       9 -85.9049      10 -85.9640
      11 -85.9047      12 -85.9641      13 -85.9049      14 -85.9640      15 -85.9048
      16 -85.9641      17 -85.9527      18 -85.9524      19 -85.9527      20 -85.9524
 
 
 
 E-fermi :   4.9954     XC(G=0):  -9.4296     alpha+bet :-10.7461

 Fermi energy:         4.9953663141

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1089      2.00000
      2      -8.8433      2.00000
      3      -8.4024      2.00000
      4      -8.2804      2.00000
      5      -8.1888      2.00000
      6      -7.9669      2.00000
      7      -7.3713      2.00000
      8      -7.1396      2.00000
      9      -7.0477      2.00000
     10      -6.9007      2.00000
     11      -6.8568      2.00000
     12      -6.8051      2.00000
     13      -3.8648      2.00000
     14      -3.6378      2.00000
     15      -3.6141      2.00000
     16      -3.0775      2.00000
     17      -2.9936      2.00000
     18      -2.9466      2.00000
     19      -1.8682      2.00000
     20      -1.2682      2.00000
     21       0.3979      2.00000
     22       0.4927      2.00000
     23       0.8098      2.00000
     24       1.0429      2.00000
     25       1.5030      2.00000
     26       1.5486      2.00000
     27       1.5682      2.00000
     28       1.6361      2.00000
     29       1.8953      2.00000
     30       2.0157      2.00000
     31       2.2319      2.00000
     32       2.3349      2.00000
     33       2.4041      2.00000
     34       2.4225      2.00000
     35       2.5794      2.00000
     36       2.6835      2.00000
     37       2.6842      2.00000
     38       2.7414      2.00000
     39       3.0156      2.00000
     40       3.1147      2.00000
     41       3.3343      2.00000
     42       3.6133      2.00000
     43       3.6390      2.00000
     44       3.7652      2.00000
     45       3.8060      2.00000
     46       3.8380      2.00000
     47       3.8768      2.00000
     48       3.9584      2.00000
     49       3.9639      2.00000
     50       4.0686      2.00000
     51       4.4867      2.00191
     52       4.5538      2.00772
     53       4.7136      2.06290
     54       4.8215      2.01147
     55       4.8290      1.99551
     56       4.9537      1.34436
     57       6.3716     -0.00000
     58       6.4652     -0.00000
     59       6.5623     -0.00000
     60       6.8023     -0.00000
     61       7.0711     -0.00000
     62       7.1306     -0.00000
     63       7.3811     -0.00000
     64       7.4952     -0.00000
     65       7.6465     -0.00000
     66       7.7170     -0.00000
     67       7.7788     -0.00000
     68       7.8961     -0.00000
     69       8.0751     -0.00000
     70       8.0814     -0.00000
     71       8.1117     -0.00000
     72       8.3662     -0.00000

 k-point     2 :       0.0000    0.0000    0.1111
  band No.  band energies     occupation 
      1      -9.0169      2.00000
      2      -8.7555      2.00000
      3      -8.3196      2.00000
      4      -8.2006      2.00000
      5      -8.1031      2.00000
      6      -7.8916      2.00000
      7      -7.3060      2.00000
      8      -7.1054      2.00000
      9      -7.0201      2.00000
     10      -6.8473      2.00000
     11      -6.8285      2.00000
     12      -6.7896      2.00000
     13      -3.9233      2.00000
     14      -3.6908      2.00000
     15      -3.6063      2.00000
     16      -3.1054      2.00000
     17      -3.0184      2.00000
     18      -2.9745      2.00000
     19      -1.9374      2.00000
     20      -1.4497      2.00000
     21       0.4610      2.00000
     22       0.4634      2.00000
     23       0.7639      2.00000
     24       0.9657      2.00000
     25       1.1014      2.00000
     26       1.2352      2.00000
     27       1.2950      2.00000
     28       1.4837      2.00000
     29       1.4945      2.00000
     30       1.7931      2.00000
     31       1.8117      2.00000
     32       1.9339      2.00000
     33       2.2540      2.00000
     34       2.3344      2.00000
     35       2.6329      2.00000
     36       2.7707      2.00000
     37       2.8562      2.00000
     38       2.8942      2.00000
     39       2.9854      2.00000
     40       2.9883      2.00000
     41       3.0905      2.00000
     42       3.2147      2.00000
     43       3.3901      2.00000
     44       3.5083      2.00000
     45       3.6233      2.00000
     46       3.8889      2.00000
     47       3.9899      2.00000
     48       4.0002      2.00000
     49       4.0945      2.00000
     50       4.3026      2.00001
     51       4.5563      2.00810
     52       4.6308      2.02715
     53       4.6808      2.04864
     54       4.7438      2.07059
     55       4.8186      2.01705
     56       4.8221      2.01021
     57       6.4599     -0.00000
     58       6.6881     -0.00000
     59       6.9499     -0.00000
     60       7.0692     -0.00000
     61       7.1867     -0.00000
     62       7.2497     -0.00000
     63       7.4731     -0.00000
     64       7.5077     -0.00000
     65       7.6045     -0.00000
     66       7.6949     -0.00000
     67       7.8549     -0.00000
     68       7.9739     -0.00000
     69       7.9774     -0.00000
     70       8.1220     -0.00000
     71       8.2221     -0.00000
     72       8.7352     -0.00000

 k-point     3 :       0.0000    0.0000    0.2222
  band No.  band energies     occupation 
      1      -8.7476      2.00000
      2      -8.5000      2.00000
      3      -8.0827      2.00000
      4      -7.9731      2.00000
      5      -7.8570      2.00000
      6      -7.6805      2.00000
      7      -7.1378      2.00000
      8      -7.0266      2.00000
      9      -6.9677      2.00000
     10      -6.7773      2.00000
     11      -6.7680      2.00000
     12      -6.7223      2.00000
     13      -4.0736      2.00000
     14      -3.9210      2.00000
     15      -3.5435      2.00000
     16      -3.2399      2.00000
     17      -3.1432      2.00000
     18      -3.0429      2.00000
     19      -2.2157      2.00000
     20      -1.9984      2.00000
     21       0.3451      2.00000
     22       0.3697      2.00000
     23       0.4518      2.00000
     24       0.5630      2.00000
     25       0.5679      2.00000
     26       0.7490      2.00000
     27       0.9383      2.00000
     28       0.9452      2.00000
     29       1.2072      2.00000
     30       1.5961      2.00000
     31       1.6310      2.00000
     32       1.8997      2.00000
     33       1.9636      2.00000
     34       2.0076      2.00000
     35       2.2130      2.00000
     36       2.3026      2.00000
     37       2.4103      2.00000
     38       2.5515      2.00000
     39       2.6983      2.00000
     40       3.0160      2.00000
     41       3.0328      2.00000
     42       3.1708      2.00000
     43       3.3470      2.00000
     44       3.3801      2.00000
     45       3.5744      2.00000
     46       3.7039      2.00000
     47       3.9924      2.00000
     48       4.0486      2.00000
     49       4.0866      2.00000
     50       4.1550      2.00000
     51       4.1803      2.00000
     52       4.3791      2.00012
     53       4.4059      2.00025
     54       4.5472      2.00681
     55       4.5889      2.01438
     56       4.7663      2.06877
     57       6.4152     -0.00000
     58       6.8281     -0.00000
     59       7.2672     -0.00000
     60       7.2805     -0.00000
     61       7.4429     -0.00000
     62       7.6107     -0.00000
     63       7.7039     -0.00000
     64       7.8940     -0.00000
     65       7.9825     -0.00000
     66       8.0000     -0.00000
     67       8.1140     -0.00000
     68       8.2985     -0.00000
     69       8.4168     -0.00000
     70       8.4677     -0.00000
     71       8.6747     -0.00000
     72       8.8173     -0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -8.3252      2.00000
      2      -8.1049      2.00000
      3      -7.7318      2.00000
      4      -7.6387      2.00000
      5      -7.4893      2.00000
      6      -7.3867      2.00000
      7      -7.0096      2.00000
      8      -6.9859      2.00000
      9      -6.9778      2.00000
     10      -6.8245      2.00000
     11      -6.7442      2.00000
     12      -6.6462      2.00000
     13      -4.1711      2.00000
     14      -4.1399      2.00000
     15      -3.5214      2.00000
     16      -3.5197      2.00000
     17      -3.4201      2.00000
     18      -3.1783      2.00000
     19      -2.7620      2.00000
     20      -2.7564      2.00000
     21      -0.0651      2.00000
     22      -0.0379      2.00000
     23       0.0662      2.00000
     24       0.1069      2.00000
     25       0.6690      2.00000
     26       0.7855      2.00000
     27       0.8186      2.00000
     28       0.9638      2.00000
     29       0.9951      2.00000
     30       1.3790      2.00000
     31       1.3798      2.00000
     32       1.5623      2.00000
     33       1.6277      2.00000
     34       1.8447      2.00000
     35       2.1016      2.00000
     36       2.1591      2.00000
     37       2.1835      2.00000
     38       2.4314      2.00000
     39       2.5611      2.00000
     40       2.5663      2.00000
     41       2.8221      2.00000
     42       2.9386      2.00000
     43       3.0920      2.00000
     44       3.1203      2.00000
     45       3.4129      2.00000
     46       3.5683      2.00000
     47       3.5942      2.00000
     48       3.6068      2.00000
     49       3.8862      2.00000
     50       3.8991      2.00000
     51       3.9990      2.00000
     52       4.0189      2.00000
     53       4.4498      2.00079
     54       4.5217      2.00408
     55       4.5575      2.00827
     56       4.7641      2.06932
     57       6.5728     -0.00000
     58       7.1363     -0.00000
     59       7.1602     -0.00000
     60       7.2579     -0.00000
     61       7.6103     -0.00000
     62       7.7012     -0.00000
     63       7.7105     -0.00000
     64       7.7109     -0.00000
     65       7.9688     -0.00000
     66       8.0083     -0.00000
     67       8.1331     -0.00000
     68       8.4993     -0.00000
     69       8.5262     -0.00000
     70       8.5997     -0.00000
     71       8.8749     -0.00000
     72       8.9249     -0.00000

 k-point     5 :       0.0000    0.0000    0.4444
  band No.  band energies     occupation 
      1      -7.8040      2.00000
      2      -7.6337      2.00000
      3      -7.3546      2.00000
      4      -7.3093      2.00000
      5      -7.2732      2.00000
      6      -7.2040      2.00000
      7      -7.1531      2.00000
      8      -7.0822      2.00000
      9      -7.0684      2.00000
     10      -6.8049      2.00000
     11      -6.8019      2.00000
     12      -6.7641      2.00000
     13      -4.0513      2.00000
     14      -3.9939      2.00000
     15      -3.7767      2.00000
     16      -3.6724      2.00000
     17      -3.6395      2.00000
     18      -3.3931      2.00000
     19      -3.3745      2.00000
     20      -3.3548      2.00000
     21      -0.2207      2.00000
     22      -0.1910      2.00000
     23      -0.1846      2.00000
     24      -0.0881      2.00000
     25       0.7359      2.00000
     26       0.9043      2.00000
     27       0.9216      2.00000
     28       0.9672      2.00000
     29       1.0011      2.00000
     30       1.2783      2.00000
     31       1.4965      2.00000
     32       1.6130      2.00000
     33       1.6258      2.00000
     34       1.6759      2.00000
     35       1.7306      2.00000
     36       1.8830      2.00000
     37       2.0280      2.00000
     38       2.1761      2.00000
     39       2.2354      2.00000
     40       2.3463      2.00000
     41       2.4837      2.00000
     42       2.5806      2.00000
     43       2.7441      2.00000
     44       2.9205      2.00000
     45       3.5100      2.00000
     46       3.5488      2.00000
     47       3.6131      2.00000
     48       3.6254      2.00000
     49       3.6670      2.00000
     50       3.7872      2.00000
     51       3.8479      2.00000
     52       3.9075      2.00000
     53       4.3718      2.00010
     54       4.3777      2.00011
     55       4.7008      2.05771
     56       4.8670      1.87561
     57       6.9982     -0.00000
     58       7.0335     -0.00000
     59       7.1393     -0.00000
     60       7.2269     -0.00000
     61       7.2650     -0.00000
     62       7.3826     -0.00000
     63       7.5039     -0.00000
     64       7.6290     -0.00000
     65       7.7614     -0.00000
     66       8.0289     -0.00000
     67       8.4400     -0.00000
     68       8.4728     -0.00000
     69       8.6215     -0.00000
     70       8.8475     -0.00000
     71       8.8855     -0.00000
     72       8.9603     -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
 40.127 -67.953   0.043   0.000  -0.042   0.068   0.000  -0.067
-67.953 117.494  -0.071  -0.000   0.069  -0.114  -0.000   0.111
  0.043  -0.071   9.210   0.000   0.002  14.670   0.000   0.004
  0.000  -0.000   0.000   9.212  -0.000   0.000  14.673  -0.000
 -0.042   0.069   0.002  -0.000   9.210   0.004  -0.000  14.670
  0.068  -0.114  14.670   0.000   0.004  23.377   0.000   0.006
  0.000  -0.000   0.000  14.673  -0.000   0.000  23.382  -0.000
 -0.067   0.111   0.004  -0.000  14.670   0.006  -0.000  23.377
  0.004  -0.007  -0.004  -0.000   0.004  -0.007  -0.000   0.006
  0.000  -0.000   0.000   0.004  -0.000   0.000   0.007  -0.000
  0.002  -0.004  -0.002   0.000   0.002  -0.003   0.000   0.004
 -0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.006   0.000
 -0.000   0.000  -0.003  -0.000  -0.004  -0.006  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.026  -0.030  -0.188   0.000   0.174   0.047   0.000  -0.043  -0.012   0.000  -0.007   0.000  -0.013
 -0.030   0.014   0.072   0.000  -0.067  -0.018   0.000   0.016   0.003   0.000   0.002   0.000   0.002
 -0.188   0.072   2.661   0.000  -0.194  -0.780   0.000   0.047  -0.102  -0.000  -0.088   0.000  -0.104
  0.000   0.000   0.000   2.373   0.000  -0.000  -0.686   0.000   0.000   0.012  -0.000  -0.079   0.000
  0.174  -0.067  -0.194   0.000   2.405   0.047   0.000  -0.677   0.051  -0.000   0.018  -0.000  -0.019
  0.047  -0.018  -0.780  -0.000   0.047   0.257  -0.000  -0.016   0.031  -0.000   0.026  -0.000   0.031
  0.000  -0.000   0.000  -0.686   0.000   0.000   0.222   0.000  -0.000  -0.003   0.000   0.022   0.000
 -0.043   0.016   0.047   0.000  -0.677  -0.016   0.000   0.215  -0.017   0.000  -0.007   0.000   0.004
 -0.012   0.003  -0.102   0.000   0.051   0.031  -0.000  -0.017   0.025   0.000   0.010   0.000   0.012
  0.000   0.000  -0.000   0.012  -0.000   0.000  -0.003  -0.000  -0.000   0.018   0.000   0.012   0.000
 -0.007   0.002  -0.088  -0.000   0.018   0.026   0.000  -0.007   0.010   0.000   0.017   0.000   0.009
  0.000   0.000   0.000  -0.079   0.000  -0.000   0.022   0.000   0.000   0.012   0.000   0.037   0.000
 -0.013   0.002  -0.104  -0.000  -0.019   0.031   0.000   0.004   0.012  -0.000   0.009   0.000   0.020


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


    CHARGE:  cpu time      0.0176: real time      0.0176
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.0504: real time      0.0504
    STRESS:  cpu time      0.1099: real time      0.1099
    FORCOR:  cpu time      0.1084: real time      0.1089
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0003: real time      0.0003
    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    46.72502    46.72502    46.72502
  Ewald   -1371.14215 -1610.07994 -1298.34839    -0.01447    -0.00000    -0.00000
  Hartree   226.44046   101.89300   258.71939    -0.00707    -0.00000    -0.00000
  E(xc)    -412.89895  -414.39808  -413.46941    -0.00004     0.00000     0.00000
  Local    -898.76222  -547.66015  -996.58975     0.02103     0.00000     0.00000
  n-local  1524.65966  1538.54085  1529.01050     0.00020     0.00001     0.00001
  augment  -349.11035  -352.74986  -348.96355    -0.00010    -0.00000     0.00000
  Kinetic  1233.44687  1237.00085  1222.40910     0.00039     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.64166    -0.72832    -0.50709    -0.00007     0.00000     0.00000
  in kB      -2.07664    -2.35711    -1.64111    -0.00022     0.00000     0.00000
  external pressure =       -2.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      495.06
      direct lattice vectors                 reciprocal lattice vectors
    11.092877124  0.000043347  0.000000000     0.090147938 -0.000000352  0.000000000
     0.000045190 11.564143834  0.000000000    -0.000000338  0.086474193  0.000000000
     0.000000000  0.000000000  3.859207397     0.000000000  0.000000000  0.259120565

  length of vectors
    11.092877124 11.564143834  3.859207397     0.090147938  0.086474193  0.259120565


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.168E+02 0.385E+02 -.542E-05   0.232E+02 -.452E+02 0.354E-14   -.641E+01 0.664E+01 -.632E-21   -.266E-03 0.114E-02 0.358E-10
   -.168E+02 -.385E+02 0.175E-05   0.232E+02 0.452E+02 0.200E-14   -.641E+01 -.664E+01 0.273E-22   -.225E-03 -.119E-02 -.288E-11
   0.168E+02 -.385E+02 -.497E-05   -.232E+02 0.452E+02 0.270E-14   0.641E+01 -.664E+01 -.493E-21   0.265E-03 -.114E-02 0.359E-10
   0.168E+02 0.385E+02 0.923E-06   -.232E+02 -.452E+02 0.236E-14   0.641E+01 0.664E+01 -.249E-22   0.226E-03 0.119E-02 -.288E-11
   0.126E+02 -.341E+02 -.404E-05   -.101E+02 0.436E+02 -.187E-14   -.251E+01 -.954E+01 0.232E-20   0.294E-03 -.738E-03 -.137E-09
   0.126E+02 0.341E+02 0.262E-05   -.101E+02 -.436E+02 -.935E-15   -.251E+01 0.954E+01 -.161E-21   0.358E-03 0.694E-03 0.493E-10
   -.126E+02 0.341E+02 -.562E-05   0.101E+02 -.436E+02 0.548E-14   0.251E+01 0.954E+01 -.204E-20   -.293E-03 0.739E-03 -.137E-09
   -.126E+02 -.341E+02 0.324E-05   0.101E+02 0.436E+02 0.353E-14   0.251E+01 -.954E+01 0.202E-21   -.358E-03 -.695E-03 0.494E-10
   0.249E+02 0.135E+02 -.385E-05   -.272E+02 -.165E+02 0.160E-14   0.220E+01 0.292E+01 -.144E-22   0.302E-03 0.229E-03 -.656E-10
   0.426E+02 -.463E+02 -.176E-05   -.444E+02 0.488E+02 -.564E-14   0.190E+01 -.254E+01 0.382E-23   0.923E-03 -.105E-02 0.125E-09
   0.249E+02 -.135E+02 -.721E-06   -.272E+02 0.165E+02 -.126E-14   0.220E+01 -.292E+01 -.225E-22   0.295E-03 -.270E-03 0.228E-09
   0.426E+02 0.463E+02 -.396E-06   -.444E+02 -.488E+02 0.404E-14   0.190E+01 0.254E+01 0.191E-21   0.974E-03 0.104E-02 0.106E-09
   -.249E+02 -.135E+02 -.535E-05   0.272E+02 0.165E+02 -.667E-14   -.220E+01 -.292E+01 -.195E-22   -.301E-03 -.228E-03 -.654E-10
   -.426E+02 0.463E+02 -.377E-05   0.444E+02 -.488E+02 -.879E-15   -.190E+01 0.254E+01 -.363E-23   -.924E-03 0.105E-02 0.126E-09
   -.249E+02 0.135E+02 -.122E-05   0.272E+02 -.165E+02 -.500E-14   -.220E+01 0.292E+01 -.625E-22   -.296E-03 0.269E-03 0.228E-09
   -.426E+02 -.463E+02 -.512E-06   0.444E+02 0.488E+02 0.123E-14   -.190E+01 -.254E+01 -.171E-21   -.973E-03 -.105E-02 0.106E-09
   -.183E+02 0.599E+02 0.596E-06   0.194E+02 -.636E+02 -.112E-14   -.103E+01 0.373E+01 -.219E-21   -.450E-03 0.161E-02 0.474E-10
   -.183E+02 -.599E+02 -.348E-05   0.194E+02 0.636E+02 -.273E-14   -.103E+01 -.373E+01 -.823E-23   -.341E-03 -.157E-02 -.183E-09
   0.183E+02 -.599E+02 0.821E-06   -.194E+02 0.636E+02 -.438E-14   0.103E+01 -.373E+01 0.157E-21   0.450E-03 -.161E-02 0.473E-10
   0.183E+02 0.599E+02 -.495E-05   -.194E+02 -.636E+02 -.989E-15   0.103E+01 0.373E+01 0.734E-23   0.341E-03 0.157E-02 -.183E-09
 -----------------------------------------------------------------------------------------------
   0.585E-03 -.371E-03 -.361E-04   0.142E-13 0.213E-13 -.500E-14   0.888E-15 -.888E-15 -.961E-21   -.295E-07 0.123E-07 0.408E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.17308      4.05911      2.89441        -0.002667     -0.049805     -0.000000
     10.71942      1.72302      0.96480        -0.002225      0.049741      0.000000
      5.91984      7.50508      0.96480         0.002667      0.049805     -0.000000
      0.37350      9.84117      2.89441         0.002225     -0.049741     -0.000000
      1.92019      5.45472      0.96480        -0.012207     -0.051103      0.000000
      7.46668      0.32738      2.89441        -0.012703      0.051024     -0.000000
      9.17273      6.10947      2.89441         0.012207      0.051103     -0.000000
      3.62624     11.23680      0.96480         0.012703     -0.051024      0.000000
      0.62863      4.32829      2.89441        -0.044904     -0.087726      0.000000
      4.14069      6.34535      2.89441         0.011646      0.013300      0.000000
      6.17507      1.45380      0.96480        -0.044866      0.087601      0.000000
      9.68715     11.00091      0.96480         0.011657     -0.013287      0.000000
     10.46429      7.23590      0.96480         0.044904      0.087726      0.000000
      6.95223      5.21884      0.96480        -0.011646     -0.013300      0.000000
      4.91785     10.11039      2.89441         0.044866     -0.087601     -0.000000
      1.40577      0.56327      2.89441        -0.011657      0.013287      0.000000
      2.11853      9.16527      0.96480        -0.004723      0.052202      0.000000
      7.66496      8.18097      2.89441        -0.004999     -0.052279     -0.000000
      8.97440      2.39892      2.89441         0.004723     -0.052202      0.000000
      3.42797      3.38322      0.96480         0.004999      0.052279     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000585     -0.000371     -0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -55.98315271 eV

  energy  without entropy=      -56.02091410  energy(sigma->0) =      -55.99573984
 
 d Force =-0.9460337E-03[-0.155E-02,-0.344E-03]  d Energy = 0.1630346E-02-0.258E-02
 d Force =-0.1169377E+01[-0.118E+01,-0.116E+01]  d Ewald  = 0.2678423E+01-0.385E+01


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


    POTLOK:  cpu time      0.1113: real time      0.1117


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


 stress matrix after NEB project (eV)
     -0.64166     -0.00007      0.00000
     -0.00007     -0.72832      0.00000
      0.00000      0.00000     -0.50709
  FORCES: max atom, RMS     0.098550    0.060018
  FORCE total and by dimension    0.268408    0.087726
  Stress total and by dimension    1.095136    0.728324


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


    WAVPRE:  cpu time      0.0027: real time      0.0129
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0199: real time      0.0199
     LOOP+:  cpu time      2.2151: real time      2.3025


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


    POTLOK:  cpu time      0.1096: real time      0.1104
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2179: real time      0.2179
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3471: real time      0.3479

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.4125177E-02  (-0.2927046E-01)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5537869 magnetization 

 Broyden mixing:
  rms(total) = 0.39415E-01    rms(broyden)= 0.39414E-01
  rms(prec ) = 0.42581E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.81891920
  Ewald energy   TEWEN  =     -4283.37398370
  -Hartree energ DENC   =      -586.80494700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.17769498
  PAW double counting   =      8315.30027379    -7829.68543599
  entropy T*S    EENTRO =         0.03753753
  eigenvalues    EBANDS =       -42.53184655
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98728276 eV

  energy without entropy =      -56.02482030  energy(sigma->0) =      -55.99979528


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




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


    POTLOK:  cpu time      0.1092: real time      0.1209
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      0.2714: real time      0.2775
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0169: real time      0.0169
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4003: real time      0.4181

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.8642547E-03  (-0.2339518E-02)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5555383 magnetization 

 Broyden mixing:
  rms(total) = 0.17759E-01    rms(broyden)= 0.17758E-01
  rms(prec ) = 0.19524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  0.7713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.81891920
  Ewald energy   TEWEN  =     -4283.37398370
  -Hartree energ DENC   =      -586.01235375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.21510813
  PAW double counting   =      8323.53317112    -7837.90775098
  entropy T*S    EENTRO =         0.03752478
  eigenvalues    EBANDS =       -43.29846050
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98814702 eV

  energy without entropy =      -56.02567180  energy(sigma->0) =      -56.00065528


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




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


    POTLOK:  cpu time      0.1107: real time      0.1212
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      0.2534: real time      0.2534
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3834: real time      0.3940

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.2530571E-03  (-0.6819629E-04)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5575313 magnetization 

 Broyden mixing:
  rms(total) = 0.10834E-01    rms(broyden)= 0.10834E-01
  rms(prec ) = 0.11958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1259
  1.1259  1.1259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.81891920
  Ewald energy   TEWEN  =     -4283.37398370
  -Hartree energ DENC   =      -585.79121173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.21827940
  PAW double counting   =      8329.45067164    -7843.82874139
  entropy T*S    EENTRO =         0.03751205
  eigenvalues    EBANDS =       -43.51267557
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98789396 eV

  energy without entropy =      -56.02540601  energy(sigma->0) =      -56.00039798


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




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


    POTLOK:  cpu time      0.1104: real time      0.1222
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      0.2425: real time      0.2465
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.0168: real time      0.0168
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3724: real time      0.3882

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1477499E-03  (-0.3265029E-04)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5604253 magnetization 

 Broyden mixing:
  rms(total) = 0.43297E-02    rms(broyden)= 0.43296E-02
  rms(prec ) = 0.46211E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1552
  1.3279  1.3279  0.8099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.81891920
  Ewald energy   TEWEN  =     -4283.37398370
  -Hartree energ DENC   =      -585.60179662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.21749466
  PAW double counting   =      8332.46777578    -7846.85209879
  entropy T*S    EENTRO =         0.03752611
  eigenvalues    EBANDS =       -43.69648846
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98774621 eV

  energy without entropy =      -56.02527232  energy(sigma->0) =      -56.00025492


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




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


    POTLOK:  cpu time      0.1116: real time      0.1228
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      0.2291: real time      0.2291
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.3429: real time      0.3541

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.6321945E-05  (-0.5819764E-05)
 number of electron     111.9999942 magnetization 
 augmentation part      -16.5604253 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.81891920
  Ewald energy   TEWEN  =     -4283.37398370
  -Hartree energ DENC   =      -585.54440686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.21766339
  PAW double counting   =      8330.32447797    -7844.71217753
  entropy T*S    EENTRO =         0.03753986
  eigenvalues    EBANDS =       -43.75034037
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98773989 eV

  energy without entropy =      -56.02527975  energy(sigma->0) =      -56.00025318


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -87.8816       2 -87.8816       3 -87.8816       4 -87.8817       5 -87.9126
       6 -87.9126       7 -87.9126       8 -87.9127       9 -85.8839      10 -85.9395
      11 -85.8839      12 -85.9395      13 -85.8839      14 -85.9395      15 -85.8839
      16 -85.9395      17 -85.9358      18 -85.9358      19 -85.9358      20 -85.9358
 
 
 
 E-fermi :   5.0220     XC(G=0):  -9.4392     alpha+bet :-10.7677

 Fermi energy:         5.0219587183

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0958      2.00000
      2      -8.8252      2.00000
      3      -8.3960      2.00000
      4      -8.2699      2.00000
      5      -8.1677      2.00000
      6      -7.9393      2.00000
      7      -7.3586      2.00000
      8      -7.1267      2.00000
      9      -7.0247      2.00000
     10      -6.8782      2.00000
     11      -6.8406      2.00000
     12      -6.7810      2.00000
     13      -3.8547      2.00000
     14      -3.6337      2.00000
     15      -3.5898      2.00000
     16      -3.0606      2.00000
     17      -2.9690      2.00000
     18      -2.9283      2.00000
     19      -1.8531      2.00000
     20      -1.2414      2.00000
     21       0.4135      2.00000
     22       0.5135      2.00000
     23       0.8176      2.00000
     24       1.0582      2.00000
     25       1.5202      2.00000
     26       1.5717      2.00000
     27       1.5854      2.00000
     28       1.6531      2.00000
     29       1.9188      2.00000
     30       2.0444      2.00000
     31       2.2467      2.00000
     32       2.3564      2.00000
     33       2.4266      2.00000
     34       2.4424      2.00000
     35       2.5933      2.00000
     36       2.7091      2.00000
     37       2.7140      2.00000
     38       2.7514      2.00000
     39       3.0244      2.00000
     40       3.1357      2.00000
     41       3.3559      2.00000
     42       3.6372      2.00000
     43       3.6649      2.00000
     44       3.7821      2.00000
     45       3.8241      2.00000
     46       3.8453      2.00000
     47       3.8996      2.00000
     48       3.9766      2.00000
     49       3.9892      2.00000
     50       4.0912      2.00000
     51       4.5092      2.00173
     52       4.5769      2.00722
     53       4.7267      2.05737
     54       4.8477      2.01228
     55       4.8488      2.00998
     56       4.9810      1.33908
     57       6.4032     -0.00000
     58       6.4893     -0.00000
     59       6.5811     -0.00000
     60       6.8280     -0.00000
     61       7.0988     -0.00000
     62       7.1574     -0.00000
     63       7.3903     -0.00000
     64       7.5279     -0.00000
     65       7.6716     -0.00000
     66       7.7313     -0.00000
     67       7.8105     -0.00000
     68       7.9363     -0.00000
     69       8.1034     -0.00000
     70       8.1044     -0.00000
     71       8.1352     -0.00000
     72       8.3854     -0.00000

 k-point     2 :       0.0000    0.0000    0.1111
  band No.  band energies     occupation 
      1      -9.0036      2.00000
      2      -8.7372      2.00000
      3      -8.3131      2.00000
      4      -8.1901      2.00000
      5      -8.0820      2.00000
      6      -7.8641      2.00000
      7      -7.2929      2.00000
      8      -7.0925      2.00000
      9      -6.9967      2.00000
     10      -6.8248      2.00000
     11      -6.8123      2.00000
     12      -6.7652      2.00000
     13      -3.9126      2.00000
     14      -3.6682      2.00000
     15      -3.6013      2.00000
     16      -3.0888      2.00000
     17      -2.9936      2.00000
     18      -2.9546      2.00000
     19      -1.9206      2.00000
     20      -1.4236      2.00000
     21       0.4787      2.00000
     22       0.4799      2.00000
     23       0.7749      2.00000
     24       0.9800      2.00000
     25       1.1210      2.00000
     26       1.2499      2.00000
     27       1.3160      2.00000
     28       1.5054      2.00000
     29       1.5077      2.00000
     30       1.8203      2.00000
     31       1.8300      2.00000
     32       1.9523      2.00000
     33       2.2726      2.00000
     34       2.3463      2.00000
     35       2.6555      2.00000
     36       2.7920      2.00000
     37       2.8720      2.00000
     38       2.9081      2.00000
     39       3.0088      2.00000
     40       3.0144      2.00000
     41       3.1089      2.00000
     42       3.2398      2.00000
     43       3.4067      2.00000
     44       3.5309      2.00000
     45       3.6445      2.00000
     46       3.9108      2.00000
     47       4.0044      2.00000
     48       4.0245      2.00000
     49       4.1147      2.00000
     50       4.3205      2.00001
     51       4.5787      2.00748
     52       4.6514      2.02496
     53       4.7025      2.04637
     54       4.7619      2.06933
     55       4.8411      2.02431
     56       4.8474      2.01288
     57       6.4906     -0.00000
     58       6.7099     -0.00000
     59       6.9654     -0.00000
     60       7.0893     -0.00000
     61       7.2118     -0.00000
     62       7.2792     -0.00000
     63       7.4950     -0.00000
     64       7.5293     -0.00000
     65       7.6308     -0.00000
     66       7.7250     -0.00000
     67       7.8777     -0.00000
     68       8.0019     -0.00000
     69       8.0102     -0.00000
     70       8.1361     -0.00000
     71       8.2602     -0.00000
     72       8.7642     -0.00000

 k-point     3 :       0.0000    0.0000    0.2222
  band No.  band energies     occupation 
      1      -8.7338      2.00000
      2      -8.4812      2.00000
      3      -8.0760      2.00000
      4      -7.9627      2.00000
      5      -7.8357      2.00000
      6      -7.6533      2.00000
      7      -7.1240      2.00000
      8      -7.0138      2.00000
      9      -6.9432      2.00000
     10      -6.7522      2.00000
     11      -6.7519      2.00000
     12      -6.7003      2.00000
     13      -4.0610      2.00000
     14      -3.9026      2.00000
     15      -3.5356      2.00000
     16      -3.2239      2.00000
     17      -3.1188      2.00000
     18      -3.0189      2.00000
     19      -2.1953      2.00000
     20      -1.9751      2.00000
     21       0.3573      2.00000
     22       0.3880      2.00000
     23       0.4685      2.00000
     24       0.5824      2.00000
     25       0.5861      2.00000
     26       0.7626      2.00000
     27       0.9528      2.00000
     28       0.9630      2.00000
     29       1.2185      2.00000
     30       1.6059      2.00000
     31       1.6482      2.00000
     32       1.9192      2.00000
     33       1.9763      2.00000
     34       2.0254      2.00000
     35       2.2289      2.00000
     36       2.3214      2.00000
     37       2.4319      2.00000
     38       2.5746      2.00000
     39       2.7234      2.00000
     40       3.0398      2.00000
     41       3.0579      2.00000
     42       3.1940      2.00000
     43       3.3673      2.00000
     44       3.3968      2.00000
     45       3.5909      2.00000
     46       3.7276      2.00000
     47       4.0089      2.00000
     48       4.0666      2.00000
     49       4.1137      2.00000
     50       4.1793      2.00000
     51       4.1921      2.00000
     52       4.4014      2.00010
     53       4.4255      2.00021
     54       4.5710      2.00645
     55       4.6126      2.01370
     56       4.7891      2.06970
     57       6.4296     -0.00000
     58       6.8538     -0.00000
     59       7.2942     -0.00000
     60       7.2967     -0.00000
     61       7.4612     -0.00000
     62       7.6377     -0.00000
     63       7.7287     -0.00000
     64       7.9252     -0.00000
     65       8.0075     -0.00000
     66       8.0307     -0.00000
     67       8.1464     -0.00000
     68       8.3200     -0.00000
     69       8.4464     -0.00000
     70       8.4862     -0.00000
     71       8.7046     -0.00000
     72       8.8454     -0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -8.3106      2.00000
      2      -8.0852      2.00000
      3      -7.7247      2.00000
      4      -7.6282      2.00000
      5      -7.4680      2.00000
      6      -7.3607      2.00000
      7      -6.9947      2.00000
      8      -6.9654      2.00000
      9      -6.9599      2.00000
     10      -6.7983      2.00000
     11      -6.7283      2.00000
     12      -6.6256      2.00000
     13      -4.1545      2.00000
     14      -4.1245      2.00000
     15      -3.5071      2.00000
     16      -3.5031      2.00000
     17      -3.3985      2.00000
     18      -3.1517      2.00000
     19      -2.7433      2.00000
     20      -2.7348      2.00000
     21      -0.0515      2.00000
     22      -0.0202      2.00000
     23       0.0854      2.00000
     24       0.1220      2.00000
     25       0.6794      2.00000
     26       0.7954      2.00000
     27       0.8332      2.00000
     28       0.9825      2.00000
     29       1.0120      2.00000
     30       1.3866      2.00000
     31       1.3886      2.00000
     32       1.5732      2.00000
     33       1.6545      2.00000
     34       1.8555      2.00000
     35       2.1184      2.00000
     36       2.1784      2.00000
     37       2.2047      2.00000
     38       2.4502      2.00000
     39       2.5755      2.00000
     40       2.5915      2.00000
     41       2.8454      2.00000
     42       2.9622      2.00000
     43       3.1140      2.00000
     44       3.1509      2.00000
     45       3.4351      2.00000
     46       3.5856      2.00000
     47       3.6101      2.00000
     48       3.6221      2.00000
     49       3.9013      2.00000
     50       3.9231      2.00000
     51       4.0227      2.00000
     52       4.0441      2.00000
     53       4.4703      2.00068
     54       4.5420      2.00358
     55       4.5838      2.00822
     56       4.7867      2.07014
     57       6.5923     -0.00000
     58       7.1589     -0.00000
     59       7.1771     -0.00000
     60       7.2698     -0.00000
     61       7.6342     -0.00000
     62       7.7234     -0.00000
     63       7.7321     -0.00000
     64       7.7352     -0.00000
     65       8.0037     -0.00000
     66       8.0418     -0.00000
     67       8.1600     -0.00000
     68       8.5226     -0.00000
     69       8.5593     -0.00000
     70       8.6249     -0.00000
     71       8.8946     -0.00000
     72       8.9534     -0.00000

 k-point     5 :       0.0000    0.0000    0.4444
  band No.  band energies     occupation 
      1      -7.7884      2.00000
      2      -7.6129      2.00000
      3      -7.3491      2.00000
      4      -7.3061      2.00000
      5      -7.2462      2.00000
      6      -7.1761      2.00000
      7      -7.1320      2.00000
      8      -7.0624      2.00000
      9      -7.0555      2.00000
     10      -6.7863      2.00000
     11      -6.7785      2.00000
     12      -6.7441      2.00000
     13      -4.0352      2.00000
     14      -3.9701      2.00000
     15      -3.7559      2.00000
     16      -3.6574      2.00000
     17      -3.6168      2.00000
     18      -3.3752      2.00000
     19      -3.3605      2.00000
     20      -3.3307      2.00000
     21      -0.2070      2.00000
     22      -0.1740      2.00000
     23      -0.1680      2.00000
     24      -0.0725      2.00000
     25       0.7486      2.00000
     26       0.9103      2.00000
     27       0.9269      2.00000
     28       0.9777      2.00000
     29       1.0207      2.00000
     30       1.2948      2.00000
     31       1.5119      2.00000
     32       1.6327      2.00000
     33       1.6425      2.00000
     34       1.6885      2.00000
     35       1.7431      2.00000
     36       1.9024      2.00000
     37       2.0517      2.00000
     38       2.1889      2.00000
     39       2.2550      2.00000
     40       2.3635      2.00000
     41       2.5013      2.00000
     42       2.6086      2.00000
     43       2.7665      2.00000
     44       2.9432      2.00000
     45       3.5292      2.00000
     46       3.5700      2.00000
     47       3.6318      2.00000
     48       3.6461      2.00000
     49       3.6869      2.00000
     50       3.8099      2.00000
     51       3.8710      2.00000
     52       3.9299      2.00000
     53       4.3924      2.00008
     54       4.3973      2.00009
     55       4.7308      2.05912
     56       4.8953      1.86876
     57       7.0072     -0.00000
     58       7.0577     -0.00000
     59       7.1491     -0.00000
     60       7.2519     -0.00000
     61       7.2803     -0.00000
     62       7.4004     -0.00000
     63       7.5303     -0.00000
     64       7.6607     -0.00000
     65       7.7832     -0.00000
     66       8.0540     -0.00000
     67       8.4704     -0.00000
     68       8.4925     -0.00000
     69       8.6522     -0.00000
     70       8.8826     -0.00000
     71       8.9172     -0.00000
     72       8.9847     -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
 40.120 -67.941   0.042   0.000  -0.041   0.068   0.000  -0.067
-67.941 117.474  -0.070  -0.000   0.069  -0.113  -0.000   0.111
  0.042  -0.070   9.209   0.000   0.002  14.668   0.000   0.004
  0.000  -0.000   0.000   9.211  -0.000   0.000  14.671  -0.000
 -0.041   0.069   0.002  -0.000   9.208   0.004  -0.000  14.668
  0.068  -0.113  14.668   0.000   0.004  23.374   0.000   0.006
  0.000  -0.000   0.000  14.671  -0.000   0.000  23.379  -0.000
 -0.067   0.111   0.004  -0.000  14.668   0.006  -0.000  23.374
  0.004  -0.007  -0.004  -0.000   0.003  -0.007  -0.000   0.006
  0.000  -0.000   0.000   0.004  -0.000   0.000   0.006  -0.000
  0.002  -0.003  -0.002   0.000   0.002  -0.003   0.000   0.004
 -0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.006   0.000
 -0.000   0.000  -0.003  -0.000  -0.004  -0.005  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.026  -0.030  -0.188  -0.000   0.173   0.048  -0.000  -0.043  -0.011   0.000  -0.007  -0.000  -0.012
 -0.030   0.014   0.071  -0.000  -0.067  -0.018   0.000   0.016   0.003   0.000   0.002  -0.000   0.002
 -0.188   0.071   2.653   0.000  -0.189  -0.777  -0.000   0.045  -0.101  -0.000  -0.087   0.000  -0.103
 -0.000  -0.000   0.000   2.381   0.000  -0.000  -0.690  -0.000   0.000   0.012  -0.000  -0.080   0.000
  0.173  -0.067  -0.189   0.000   2.409   0.045   0.000  -0.679   0.050   0.000   0.017  -0.000  -0.020
  0.048  -0.018  -0.777   0.000   0.045   0.256   0.000  -0.015   0.031   0.000   0.026  -0.000   0.030
 -0.000   0.000  -0.000  -0.690   0.000  -0.000   0.224  -0.000   0.000  -0.003  -0.000   0.023   0.000
 -0.043   0.016   0.045  -0.000  -0.679  -0.015  -0.000   0.216  -0.017   0.000  -0.007  -0.000   0.004
 -0.011   0.003  -0.101  -0.000   0.050   0.031  -0.000  -0.017   0.025   0.000   0.010   0.000   0.012
  0.000   0.000   0.000   0.012   0.000   0.000  -0.003   0.000   0.000   0.018   0.000   0.012  -0.000
 -0.007   0.002  -0.087   0.000   0.017   0.026   0.000  -0.007   0.010   0.000   0.017   0.000   0.009
  0.000   0.000   0.000  -0.080  -0.000   0.000   0.023  -0.000  -0.000   0.012  -0.000   0.038   0.000
 -0.012   0.002  -0.103   0.000  -0.020   0.030   0.000   0.004   0.012   0.000   0.009   0.000   0.020


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


    CHARGE:  cpu time      0.0178: real time      0.0178
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.0504: real time      0.0504
    STRESS:  cpu time      0.1104: real time      0.1104
    FORCOR:  cpu time      0.1085: real time      0.1089
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0003: real time      0.0003
    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    46.81892    46.81892    46.81892
  Ewald   -1373.15754 -1609.04604 -1301.18149    -0.01357    -0.00000     0.00000
  Hartree   225.24944   102.82808   257.37102    -0.00543    -0.00000    -0.00000
  E(xc)    -412.96507  -414.46009  -413.52450     0.00004     0.00000     0.00000
  Local    -895.69241  -549.87509  -992.57232     0.01887     0.00000     0.00000
  n-local  1524.84538  1538.64965  1529.06773    -0.00072     0.00000     0.00001
  augment  -349.10404  -352.74971  -348.96090     0.00002    -0.00000     0.00000
  Kinetic  1233.61993  1237.31241  1222.59916    -0.00019    -0.00000     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.38541    -0.52186    -0.38238    -0.00097     0.00000     0.00000
  in kB      -1.24982    -1.69230    -1.23999    -0.00315     0.00000     0.00000
  external pressure =       -1.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      494.06
      direct lattice vectors                 reciprocal lattice vectors
    11.084885853  0.000057219  0.000000000     0.090212927 -0.000000466  0.000000000
     0.000059663 11.553256150  0.000000000    -0.000000447  0.086555685  0.000000000
     0.000000000  0.000000000  3.857875969     0.000000000  0.000000000  0.259209992

  length of vectors
    11.084885853 11.553256150  3.857875969     0.090212927  0.086555685  0.259209992


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.167E+02 0.381E+02 -.530E-05   0.231E+02 -.448E+02 -.106E-14   -.637E+01 0.665E+01 0.376E-22   -.116E-02 -.192E-02 -.145E-09
   -.167E+02 -.381E+02 0.161E-05   0.231E+02 0.448E+02 -.282E-15   -.637E+01 -.665E+01 -.122E-21   -.112E-02 0.192E-02 0.565E-10
   0.167E+02 -.381E+02 -.504E-05   -.231E+02 0.448E+02 -.277E-14   0.637E+01 -.665E+01 0.272E-22   0.116E-02 0.192E-02 -.145E-09
   0.167E+02 0.381E+02 0.103E-05   -.231E+02 -.448E+02 0.277E-14   0.637E+01 0.665E+01 -.139E-21   0.112E-02 -.192E-02 0.564E-10
   0.128E+02 -.343E+02 -.408E-05   -.103E+02 0.438E+02 0.178E-14   -.248E+01 -.952E+01 0.316E-21   -.823E-03 -.221E-02 0.312E-09
   0.128E+02 0.343E+02 0.265E-05   -.103E+02 -.438E+02 0.248E-14   -.248E+01 0.952E+01 -.100E-21   -.808E-03 0.214E-02 -.166E-09
   -.128E+02 0.343E+02 -.559E-05   0.103E+02 -.438E+02 0.978E-16   0.248E+01 0.952E+01 -.520E-21   0.823E-03 0.222E-02 0.312E-09
   -.128E+02 -.343E+02 0.322E-05   0.103E+02 0.438E+02 0.366E-14   0.248E+01 -.952E+01 -.116E-21   0.808E-03 -.214E-02 -.166E-09
   0.247E+02 0.128E+02 -.374E-05   -.270E+02 -.158E+02 0.219E-14   0.221E+01 0.292E+01 -.640E-22   0.153E-02 0.664E-03 -.414E-10
   0.426E+02 -.459E+02 -.179E-05   -.445E+02 0.485E+02 0.188E-14   0.190E+01 -.254E+01 0.622E-22   0.125E-03 -.837E-03 -.462E-09
   0.248E+02 -.128E+02 -.822E-06   -.270E+02 0.158E+02 -.220E-14   0.221E+01 -.292E+01 0.817E-22   0.147E-02 -.740E-03 -.433E-09
   0.426E+02 0.459E+02 -.357E-06   -.445E+02 -.485E+02 0.111E-14   0.190E+01 0.254E+01 -.293E-22   0.111E-03 0.788E-03 -.114E-09
   -.247E+02 -.128E+02 -.545E-05   0.270E+02 0.158E+02 -.133E-14   -.221E+01 -.292E+01 -.218E-22   -.153E-02 -.663E-03 -.420E-10
   -.426E+02 0.459E+02 -.371E-05   0.445E+02 -.485E+02 0.637E-14   -.190E+01 0.254E+01 -.485E-22   -.126E-03 0.838E-03 -.463E-09
   -.248E+02 0.128E+02 -.108E-05   0.270E+02 -.158E+02 -.341E-14   -.221E+01 0.292E+01 -.135E-21   -.147E-02 0.739E-03 -.432E-09
   -.426E+02 -.459E+02 -.552E-06   0.445E+02 0.485E+02 -.350E-14   -.190E+01 -.254E+01 -.408E-22   -.111E-03 -.789E-03 -.114E-09
   -.184E+02 0.599E+02 0.497E-06   0.195E+02 -.636E+02 -.121E-14   -.102E+01 0.369E+01 -.965E-23   -.112E-02 0.161E-02 -.217E-09
   -.184E+02 -.599E+02 -.339E-05   0.195E+02 0.636E+02 -.329E-14   -.102E+01 -.369E+01 0.139E-21   -.109E-02 -.155E-02 0.438E-09
   0.184E+02 -.599E+02 0.931E-06   -.195E+02 0.636E+02 -.121E-15   0.102E+01 -.369E+01 -.186E-22   0.112E-02 -.161E-02 -.217E-09
   0.184E+02 0.599E+02 -.506E-05   -.195E+02 -.636E+02 -.404E-14   0.102E+01 0.369E+01 -.120E-22   0.109E-02 0.155E-02 0.438E-09
 -----------------------------------------------------------------------------------------------
   0.584E-03 -.371E-03 -.360E-04   -.462E-13 -.284E-13 -.901E-15   0.444E-15 -.133E-14 -.715E-21   0.577E-07 0.404E-07 -.154E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.16988      4.05116      2.89341         0.010241     -0.016929      0.000000
     10.71225      1.72554      0.96447         0.010407      0.016927     -0.000000
      5.91507      7.50215      0.96447        -0.010241      0.016929      0.000000
      0.37269      9.82777      2.89341        -0.010407     -0.016927     -0.000000
      1.91846      5.44753      0.96447        -0.028162     -0.028894      0.000000
      7.46091      0.32913      2.89341        -0.028225      0.028887      0.000000
      9.16649      6.10578      2.89341         0.028162      0.028894     -0.000000
      3.62403     11.22418      0.96447         0.028225     -0.028887     -0.000000
      0.62491      4.31831      2.89341        -0.028790     -0.070717     -0.000000
      4.13778      6.34113      2.89341         0.014187      0.000933     -0.000000
      6.16736      1.45833      0.96447        -0.028916      0.070753     -0.000000
      9.68025     10.98881      0.96447         0.014229     -0.000843     -0.000000
     10.46003      7.23500      0.96447         0.028790      0.070717      0.000000
      6.94716      5.21218      0.96447        -0.014187     -0.000933      0.000000
      4.91759     10.09499      2.89341         0.028916     -0.070753     -0.000000
      1.40470      0.56450      2.89341        -0.014229      0.000843     -0.000000
      2.11703      9.15921      0.96447        -0.002430      0.008691     -0.000000
      7.65944      8.17070      2.89341        -0.002628     -0.008575     -0.000000
      8.96792      2.39411      2.89341         0.002430     -0.008691     -0.000000
      3.42550      3.38261      0.96447         0.002628      0.008575      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000584     -0.000371     -0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -55.98773989 eV

  energy  without entropy=      -56.02527975  energy(sigma->0) =      -56.00025318
 
 d Force = 0.3633312E-02[ 0.272E-02, 0.454E-02]  d Energy = 0.4587182E-02-0.954E-03
 d Force = 0.8607019E+00[ 0.846E+00, 0.876E+00]  d Ewald  = 0.3814538E+01-0.295E+01


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


    POTLOK:  cpu time      0.1112: real time      0.1116


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


 stress matrix after NEB project (eV)
     -0.38541     -0.00097      0.00000
     -0.00097     -0.52186      0.00000
      0.00000      0.00000     -0.38238
  FORCES: max atom, RMS     0.076433    0.040354
  FORCE total and by dimension    0.180468    0.070753
  Stress total and by dimension    0.753051    0.521856
 Conjugate gradient step on ions:
 trial-energy change:   -0.004587  1 .order   -0.004749   -0.005869   -0.003628
  (g-gl).g = 0.682E-02      g.g   = 0.637E-02  gl.gl    = 0.256E-01
 g(Force)  = 0.348E-02   g(Stress)= 0.289E-02 ortho     =-0.452E-03
 gamma     =   0.26682
 trial     =   0.93937
 opt step  =   2.46014  (harmonic =   2.46014) maximal distance =0.01546251
 next E    =   -55.990838   (d E  =  -0.00769)


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


    WAVPRE:  cpu time      0.0028: real time      0.0129
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0199: real time      0.0199
     LOOP+:  cpu time      2.2769: real time      2.3565


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


    POTLOK:  cpu time      0.1099: real time      0.1107
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2123: real time      0.2164
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3415: real time      0.3464

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1236613E-02  (-0.7654400E-01)
 number of electron     111.9999948 magnetization 
 augmentation part      -16.5491581 magnetization 

 Broyden mixing:
  rms(total) = 0.64455E-01    rms(broyden)= 0.64453E-01
  rms(prec ) = 0.69588E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.97149232
  Ewald energy   TEWEN  =     -4289.49306013
  -Hartree energ DENC   =      -585.08559436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.05770492
  PAW double counting   =      8328.39087925    -7842.78136001
  entropy T*S    EENTRO =         0.03693653
  eigenvalues    EBANDS =       -38.40046644
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.98898283 eV

  energy without entropy =      -56.02591936  energy(sigma->0) =      -56.00129500


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




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


    POTLOK:  cpu time      0.1099: real time      0.1214
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      0.2513: real time      0.2513
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3807: real time      0.3922

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2260322E-02  (-0.6144467E-02)
 number of electron     111.9999948 magnetization 
 augmentation part      -16.5522348 magnetization 

 Broyden mixing:
  rms(total) = 0.28304E-01    rms(broyden)= 0.28302E-01
  rms(prec ) = 0.31184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  0.7868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.97149232
  Ewald energy   TEWEN  =     -4289.49306013
  -Hartree energ DENC   =      -583.80197478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.11840648
  PAW double counting   =      8343.21668464    -7857.58969915
  entropy T*S    EENTRO =         0.03689286
  eigenvalues    EBANDS =       -39.64306736
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99124315 eV

  energy without entropy =      -56.02813600  energy(sigma->0) =      -56.00354077


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




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


    POTLOK:  cpu time      0.1089: real time      0.1216
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2891: real time      0.2968
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4176: real time      0.4379

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.6629287E-03  (-0.1809325E-03)
 number of electron     111.9999948 magnetization 
 augmentation part      -16.5554763 magnetization 

 Broyden mixing:
  rms(total) = 0.17058E-01    rms(broyden)= 0.17058E-01
  rms(prec ) = 0.18873E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1356
  1.1356  1.1356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.97149232
  Ewald energy   TEWEN  =     -4289.49306013
  -Hartree energ DENC   =      -583.44186337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.12348179
  PAW double counting   =      8352.83894108    -7867.21770050
  entropy T*S    EENTRO =         0.03689535
  eigenvalues    EBANDS =       -39.99169812
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99058022 eV

  energy without entropy =      -56.02747557  energy(sigma->0) =      -56.00287867


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




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


    POTLOK:  cpu time      0.1098: real time      0.1211
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2381: real time      0.2381
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3671: real time      0.3784

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.3774931E-03  (-0.8423631E-04)
 number of electron     111.9999948 magnetization 
 augmentation part      -16.5601199 magnetization 

 Broyden mixing:
  rms(total) = 0.68251E-02    rms(broyden)= 0.68251E-02
  rms(prec ) = 0.72928E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1571
  1.3268  1.3268  0.8176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.97149232
  Ewald energy   TEWEN  =     -4289.49306013
  -Hartree energ DENC   =      -583.14175257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.12199273
  PAW double counting   =      8357.46567436    -7871.85448529
  entropy T*S    EENTRO =         0.03693553
  eigenvalues    EBANDS =       -40.28290915
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99020273 eV

  energy without entropy =      -56.02713826  energy(sigma->0) =      -56.00251457


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




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


    POTLOK:  cpu time      0.1092: real time      0.1193
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2388: real time      0.2388
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3676: real time      0.3777

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1780007E-04  (-0.1451982E-04)
 number of electron     111.9999948 magnetization 
 augmentation part      -16.5610575 magnetization 

 Broyden mixing:
  rms(total) = 0.36813E-02    rms(broyden)= 0.36813E-02
  rms(prec ) = 0.39308E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2988
  1.9892  0.8660  1.1700  1.1700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.97149232
  Ewald energy   TEWEN  =     -4289.49306013
  -Hartree energ DENC   =      -583.05231008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.12221801
  PAW double counting   =      8353.83835567    -7868.23252520
  entropy T*S    EENTRO =         0.03695736
  eigenvalues    EBANDS =       -40.36677179
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99018493 eV

  energy without entropy =      -56.02714229  energy(sigma->0) =      -56.00250405


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




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


    POTLOK:  cpu time      0.1100: real time      0.1218
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2214: real time      0.2253
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.3338: real time      0.3496

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.6300760E-05  (-0.3869534E-05)
 number of electron     111.9999948 magnetization 
 augmentation part      -16.5610575 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.97149232
  Ewald energy   TEWEN  =     -4289.49306013
  -Hartree energ DENC   =      -582.96172283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.12359819
  PAW double counting   =      8350.61722269    -7865.01590590
  entropy T*S    EENTRO =         0.03695909
  eigenvalues    EBANDS =       -40.45146061
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99017862 eV

  energy without entropy =      -56.02713771  energy(sigma->0) =      -56.00249832


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -87.8498       2 -87.8497       3 -87.8498       4 -87.8497       5 -87.8749
       6 -87.8750       7 -87.8749       8 -87.8750       9 -85.8534      10 -85.9009
      11 -85.8535      12 -85.9009      13 -85.8534      14 -85.9009      15 -85.8535
      16 -85.9009      17 -85.9100      18 -85.9101      19 -85.9100      20 -85.9101
 
 
 
 E-fermi :   5.0651     XC(G=0):  -9.4550     alpha+bet :-10.8028

 Fermi energy:         5.0650882776

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0756      2.00000
      2      -8.7968      2.00000
      3      -8.3870      2.00000
      4      -8.2541      2.00000
      5      -8.1350      2.00000
      6      -7.8953      2.00000
      7      -7.3396      2.00000
      8      -7.1062      2.00000
      9      -6.9881      2.00000
     10      -6.8425      2.00000
     11      -6.8148      2.00000
     12      -6.7421      2.00000
     13      -3.8396      2.00000
     14      -3.6282      2.00000
     15      -3.5509      2.00000
     16      -3.0341      2.00000
     17      -2.9294      2.00000
     18      -2.8992      2.00000
     19      -1.8297      2.00000
     20      -1.1983      2.00000
     21       0.4385      2.00000
     22       0.5472      2.00000
     23       0.8301      2.00000
     24       1.0827      2.00000
     25       1.5476      2.00000
     26       1.6090      2.00000
     27       1.6119      2.00000
     28       1.6804      2.00000
     29       1.9553      2.00000
     30       2.0906      2.00000
     31       2.2687      2.00000
     32       2.3903      2.00000
     33       2.4614      2.00000
     34       2.4739      2.00000
     35       2.6154      2.00000
     36       2.7491      2.00000
     37       2.7626      2.00000
     38       2.7672      2.00000
     39       3.0381      2.00000
     40       3.1694      2.00000
     41       3.3907      2.00000
     42       3.6757      2.00000
     43       3.7060      2.00000
     44       3.8091      2.00000
     45       3.8532      2.00000
     46       3.8555      2.00000
     47       3.9359      2.00000
     48       4.0057      2.00000
     49       4.0299      2.00000
     50       4.1284      2.00000
     51       4.5451      2.00146
     52       4.6133      2.00635
     53       4.7474      2.04718
     54       4.8805      2.03035
     55       4.8896      2.01458
     56       5.0244      1.33681
     57       6.4538     -0.00000
     58       6.5277     -0.00000
     59       6.6109     -0.00000
     60       6.8687     -0.00000
     61       7.1427     -0.00000
     62       7.2004     -0.00000
     63       7.4040     -0.00000
     64       7.5815     -0.00000
     65       7.7113     -0.00000
     66       7.7526     -0.00000
     67       7.8617     -0.00000
     68       8.0014     -0.00000
     69       8.1409     -0.00000
     70       8.1498     -0.00000
     71       8.1727     -0.00000
     72       8.4210     -0.00000

 k-point     2 :       0.0000    0.0000    0.1111
  band No.  band energies     occupation 
      1      -8.9832      2.00000
      2      -8.7086      2.00000
      3      -8.3040      2.00000
      4      -8.1744      2.00000
      5      -8.0492      2.00000
      6      -7.8202      2.00000
      7      -7.2734      2.00000
      8      -7.0720      2.00000
      9      -6.9595      2.00000
     10      -6.7892      2.00000
     11      -6.7865      2.00000
     12      -6.7259      2.00000
     13      -3.8965      2.00000
     14      -3.6323      2.00000
     15      -3.5945      2.00000
     16      -3.0627      2.00000
     17      -2.9539      2.00000
     18      -2.9228      2.00000
     19      -1.8944      2.00000
     20      -1.3819      2.00000
     21       0.5061      2.00000
     22       0.5072      2.00000
     23       0.7923      2.00000
     24       1.0028      2.00000
     25       1.1520      2.00000
     26       1.2731      2.00000
     27       1.3497      2.00000
     28       1.5281      2.00000
     29       1.5391      2.00000
     30       1.8583      2.00000
     31       1.8638      2.00000
     32       1.9817      2.00000
     33       2.3028      2.00000
     34       2.3638      2.00000
     35       2.6919      2.00000
     36       2.8260      2.00000
     37       2.8960      2.00000
     38       2.9302      2.00000
     39       3.0461      2.00000
     40       3.0568      2.00000
     41       3.1374      2.00000
     42       3.2801      2.00000
     43       3.4335      2.00000
     44       3.5677      2.00000
     45       3.6786      2.00000
     46       3.9459      2.00000
     47       4.0269      2.00000
     48       4.0632      2.00000
     49       4.1471      2.00000
     50       4.3496      2.00001
     51       4.6145      2.00650
     52       4.6837      2.02133
     53       4.7366      2.04222
     54       4.7905      2.06544
     55       4.8774      2.03495
     56       4.8878      2.01801
     57       6.5399     -0.00000
     58       6.7448     -0.00000
     59       6.9895     -0.00000
     60       7.1210     -0.00000
     61       7.2515     -0.00000
     62       7.3261     -0.00000
     63       7.5295     -0.00000
     64       7.5635     -0.00000
     65       7.6730     -0.00000
     66       7.7736     -0.00000
     67       7.9130     -0.00000
     68       8.0471     -0.00000
     69       8.0643     -0.00000
     70       8.1579     -0.00000
     71       8.3217     -0.00000
     72       8.8106     -0.00000

 k-point     3 :       0.0000    0.0000    0.2222
  band No.  band energies     occupation 
      1      -8.7127      2.00000
      2      -8.4518      2.00000
      3      -8.0665      2.00000
      4      -7.9470      2.00000
      5      -7.8027      2.00000
      6      -7.6101      2.00000
      7      -7.1032      2.00000
      8      -6.9934      2.00000
      9      -6.9040      2.00000
     10      -6.7265      2.00000
     11      -6.7115      2.00000
     12      -6.6656      2.00000
     13      -4.0416      2.00000
     14      -3.8736      2.00000
     15      -3.5239      2.00000
     16      -3.1988      2.00000
     17      -3.0800      2.00000
     18      -2.9806      2.00000
     19      -2.1631      2.00000
     20      -1.9382      2.00000
     21       0.3761      2.00000
     22       0.4169      2.00000
     23       0.4948      2.00000
     24       0.6130      2.00000
     25       0.6155      2.00000
     26       0.7843      2.00000
     27       0.9755      2.00000
     28       0.9913      2.00000
     29       1.2363      2.00000
     30       1.6211      2.00000
     31       1.6751      2.00000
     32       1.9499      2.00000
     33       1.9961      2.00000
     34       2.0538      2.00000
     35       2.2543      2.00000
     36       2.3518      2.00000
     37       2.4668      2.00000
     38       2.6112      2.00000
     39       2.7639      2.00000
     40       3.0778      2.00000
     41       3.0986      2.00000
     42       3.2309      2.00000
     43       3.3996      2.00000
     44       3.4234      2.00000
     45       3.6171      2.00000
     46       3.7658      2.00000
     47       4.0355      2.00000
     48       4.0950      2.00000
     49       4.1575      2.00000
     50       4.2108      2.00000
     51       4.2180      2.00000
     52       4.4370      2.00008
     53       4.4567      2.00015
     54       4.6091      2.00585
     55       4.6504      2.01252
     56       4.8253      2.07070
     57       6.4525     -0.00000
     58       6.8945     -0.00000
     59       7.3221     -0.00000
     60       7.3376     -0.00000
     61       7.4885     -0.00000
     62       7.6806     -0.00000
     63       7.7679     -0.00000
     64       7.9772     -0.00000
     65       8.0475     -0.00000
     66       8.0794     -0.00000
     67       8.1984     -0.00000
     68       8.3547     -0.00000
     69       8.4936     -0.00000
     70       8.5158     -0.00000
     71       8.7511     -0.00000
     72       8.8921     -0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -8.2883      2.00000
      2      -8.0544      2.00000
      3      -7.7148      2.00000
      4      -7.6128      2.00000
      5      -7.4349      2.00000
      6      -7.3193      2.00000
      7      -6.9712      2.00000
      8      -6.9456      2.00000
      9      -6.9179      2.00000
     10      -6.7564      2.00000
     11      -6.7031      2.00000
     12      -6.5935      2.00000
     13      -4.1286      2.00000
     14      -4.1005      2.00000
     15      -3.4849      2.00000
     16      -3.4774      2.00000
     17      -3.3643      2.00000
     18      -3.1091      2.00000
     19      -2.7140      2.00000
     20      -2.7004      2.00000
     21      -0.0302      2.00000
     22       0.0078      2.00000
     23       0.1160      2.00000
     24       0.1456      2.00000
     25       0.6955      2.00000
     26       0.8104      2.00000
     27       0.8564      2.00000
     28       1.0122      2.00000
     29       1.0389      2.00000
     30       1.3984      2.00000
     31       1.4023      2.00000
     32       1.5904      2.00000
     33       1.6977      2.00000
     34       1.8723      2.00000
     35       2.1452      2.00000
     36       2.2094      2.00000
     37       2.2387      2.00000
     38       2.4800      2.00000
     39       2.5980      2.00000
     40       2.6319      2.00000
     41       2.8830      2.00000
     42       2.9999      2.00000
     43       3.1495      2.00000
     44       3.2004      2.00000
     45       3.4709      2.00000
     46       3.6130      2.00000
     47       3.6356      2.00000
     48       3.6465      2.00000
     49       3.9252      2.00000
     50       3.9617      2.00000
     51       4.0606      2.00000
     52       4.0844      2.00000
     53       4.5029      2.00052
     54       4.5741      2.00283
     55       4.6259      2.00807
     56       4.8226      2.07087
     57       6.6234     -0.00000
     58       7.1938     -0.00000
     59       7.2034     -0.00000
     60       7.2889     -0.00000
     61       7.6716     -0.00000
     62       7.7430     -0.00000
     63       7.7742     -0.00000
     64       7.7813     -0.00000
     65       8.0603     -0.00000
     66       8.0949     -0.00000
     67       8.2050     -0.00000
     68       8.5602     -0.00000
     69       8.6124     -0.00000
     70       8.6655     -0.00000
     71       8.9263     -0.00000
     72       9.0050     -0.00000

 k-point     5 :       0.0000    0.0000    0.4444
  band No.  band energies     occupation 
      1      -7.7649      2.00000
      2      -7.5808      2.00000
      3      -7.3423      2.00000
      4      -7.3025      2.00000
      5      -7.2027      2.00000
      6      -7.1303      2.00000
      7      -7.0981      2.00000
      8      -7.0399      2.00000
      9      -7.0264      2.00000
     10      -6.7571      2.00000
     11      -6.7419      2.00000
     12      -6.7131      2.00000
     13      -4.0102      2.00000
     14      -3.9326      2.00000
     15      -3.7238      2.00000
     16      -3.6337      2.00000
     17      -3.5814      2.00000
     18      -3.3463      2.00000
     19      -3.3384      2.00000
     20      -3.2921      2.00000
     21      -0.1854      2.00000
     22      -0.1470      2.00000
     23      -0.1417      2.00000
     24      -0.0477      2.00000
     25       0.7685      2.00000
     26       0.9186      2.00000
     27       0.9330      2.00000
     28       0.9938      2.00000
     29       1.0534      2.00000
     30       1.3213      2.00000
     31       1.5363      2.00000
     32       1.6645      2.00000
     33       1.6674      2.00000
     34       1.7094      2.00000
     35       1.7627      2.00000
     36       1.9334      2.00000
     37       2.0909      2.00000
     38       2.2091      2.00000
     39       2.2862      2.00000
     40       2.3910      2.00000
     41       2.5293      2.00000
     42       2.6541      2.00000
     43       2.8024      2.00000
     44       2.9800      2.00000
     45       3.5598      2.00000
     46       3.6040      2.00000
     47       3.6620      2.00000
     48       3.6792      2.00000
     49       3.7185      2.00000
     50       3.8464      2.00000
     51       3.9080      2.00000
     52       3.9659      2.00000
     53       4.4250      2.00006
     54       4.4281      2.00006
     55       4.7787      2.06110
     56       4.9404      1.86037
     57       7.0212     -0.00000
     58       7.0960     -0.00000
     59       7.1643     -0.00000
     60       7.2906     -0.00000
     61       7.3043     -0.00000
     62       7.4285     -0.00000
     63       7.5723     -0.00000
     64       7.7105     -0.00000
     65       7.8198     -0.00000
     66       8.0951     -0.00000
     67       8.5185     -0.00000
     68       8.5245     -0.00000
     69       8.7019     -0.00000
     70       8.9395     -0.00000
     71       8.9688     -0.00000
     72       9.0221     -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
 40.110 -67.924   0.042   0.000  -0.041   0.067   0.000  -0.066
-67.924 117.443  -0.069  -0.000   0.069  -0.111  -0.000   0.110
  0.042  -0.069   9.207   0.000   0.002  14.665   0.000   0.004
  0.000  -0.000   0.000   9.209  -0.000   0.000  14.668  -0.000
 -0.041   0.069   0.002  -0.000   9.207   0.004  -0.000  14.665
  0.067  -0.111  14.665   0.000   0.004  23.369   0.000   0.006
  0.000  -0.000   0.000  14.668  -0.000   0.000  23.374  -0.000
 -0.066   0.110   0.004  -0.000  14.665   0.006  -0.000  23.369
  0.004  -0.007  -0.004  -0.000   0.003  -0.007  -0.000   0.006
  0.000  -0.000   0.000   0.003  -0.000   0.000   0.006  -0.000
  0.002  -0.003  -0.002   0.000   0.002  -0.003   0.000   0.004
 -0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.006   0.000
 -0.000   0.000  -0.003  -0.000  -0.004  -0.005  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.026  -0.030  -0.189   0.000   0.172   0.048   0.000  -0.043  -0.011   0.000  -0.008   0.000  -0.012
 -0.030   0.014   0.070   0.000  -0.067  -0.018   0.000   0.016   0.003   0.000   0.002  -0.000   0.002
 -0.189   0.070   2.639   0.000  -0.180  -0.772   0.000   0.042  -0.098   0.000  -0.086   0.000  -0.101
  0.000  -0.000  -0.000   2.395   0.000  -0.000  -0.696   0.000   0.000   0.012  -0.000  -0.081   0.000
  0.172  -0.067  -0.180   0.000   2.414   0.041   0.000  -0.682   0.049   0.000   0.016   0.000  -0.021
  0.048  -0.018  -0.772   0.000   0.041   0.254   0.000  -0.014   0.030   0.000   0.025   0.000   0.030
  0.000   0.000   0.000  -0.696   0.000   0.000   0.226   0.000   0.000  -0.003   0.000   0.023   0.000
 -0.043   0.016   0.042   0.000  -0.682  -0.014   0.000   0.217  -0.016   0.000  -0.007   0.000   0.004
 -0.011   0.003  -0.098   0.000   0.049   0.030   0.000  -0.016   0.025   0.000   0.010   0.000   0.012
  0.000   0.000   0.000   0.012   0.000   0.000  -0.003   0.000   0.000   0.018   0.000   0.012   0.000
 -0.008   0.002  -0.086   0.000   0.016   0.025   0.000  -0.007   0.010   0.000   0.017   0.000   0.009
  0.000  -0.000   0.000  -0.081   0.000   0.000   0.023   0.000   0.000   0.012   0.000   0.038  -0.000
 -0.012   0.002  -0.101   0.000  -0.021   0.030   0.000   0.004   0.012   0.000   0.009   0.000   0.020


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


    CHARGE:  cpu time      0.0175: real time      0.0175
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.0536: real time      0.0536
    STRESS:  cpu time      0.1107: real time      0.1107
    FORCOR:  cpu time      0.1119: real time      0.1124
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0003: real time      0.0003
    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    46.97149    46.97149    46.97149
  Ewald   -1376.39349 -1607.41203 -1305.69859    -0.01234    -0.00000     0.00000
  Hartree   223.37876   104.31100   255.27500    -0.00254    -0.00000    -0.00000
  E(xc)    -413.06351  -414.54796  -413.60887     0.00016     0.00000     0.00000
  Local    -890.82837  -553.36778  -986.30660     0.01491     0.00000     0.00000
  n-local  1525.22878  1538.89524  1529.26848    -0.00212     0.00000     0.00000
  augment  -349.12017  -352.77778  -348.97774     0.00025    -0.00000     0.00000
  Kinetic  1233.96872  1237.90558  1222.96177    -0.00125    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14220    -0.02223    -0.11506    -0.00294     0.00000     0.00000
  in kB       0.46264    -0.07232    -0.37433    -0.00956     0.00000     0.00000
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      492.46
      direct lattice vectors                 reciprocal lattice vectors
    11.071948587  0.000079677  0.000000000     0.090318338 -0.000000651  0.000000000
     0.000083093 11.535629809  0.000000000    -0.000000624  0.086687941  0.000000000
     0.000000000  0.000000000  3.855720487     0.000000000  0.000000000  0.259354900

  length of vectors
    11.071948587 11.535629810  3.855720487     0.090318338  0.086687941  0.259354900


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.166E+02 0.374E+02 -.509E-05   0.229E+02 -.440E+02 -.172E-14   -.632E+01 0.667E+01 0.106E-21   0.753E-03 -.263E-02 -.995E-10
   -.166E+02 -.374E+02 0.137E-05   0.229E+02 0.440E+02 -.620E-15   -.632E+01 -.667E+01 0.227E-22   0.773E-03 0.261E-02 0.394E-10
   0.166E+02 -.374E+02 -.516E-05   -.229E+02 0.440E+02 -.534E-14   0.632E+01 -.667E+01 -.145E-21   -.754E-03 0.263E-02 -.995E-10
   0.166E+02 0.374E+02 0.120E-05   -.229E+02 -.440E+02 -.507E-15   0.632E+01 0.667E+01 -.309E-25   -.772E-03 -.261E-02 0.394E-10
   0.131E+02 -.346E+02 -.415E-05   -.108E+02 0.441E+02 -.362E-14   -.242E+01 -.949E+01 0.159E-22   0.890E-03 -.297E-03 0.267E-09
   0.131E+02 0.346E+02 0.272E-05   -.108E+02 -.441E+02 -.249E-14   -.242E+01 0.949E+01 -.154E-21   0.805E-03 0.300E-03 -.139E-09
   -.131E+02 0.346E+02 -.553E-05   0.108E+02 -.441E+02 0.347E-15   0.242E+01 0.949E+01 0.204E-21   -.890E-03 0.297E-03 0.267E-09
   -.131E+02 -.346E+02 0.317E-05   0.108E+02 0.441E+02 -.993E-15   0.242E+01 -.949E+01 -.120E-21   -.805E-03 -.301E-03 -.139E-09
   0.244E+02 0.117E+02 -.379E-05   -.267E+02 -.146E+02 0.544E-14   0.222E+01 0.291E+01 0.743E-22   -.391E-02 -.786E-02 0.663E-10
   0.427E+02 -.454E+02 -.186E-05   -.445E+02 0.479E+02 -.101E-14   0.189E+01 -.253E+01 -.219E-22   0.111E-03 0.378E-02 -.293E-09
   0.244E+02 -.117E+02 -.880E-06   -.267E+02 0.146E+02 0.274E-14   0.222E+01 -.291E+01 -.203E-22   -.393E-02 0.788E-02 -.292E-09
   0.427E+02 0.454E+02 -.286E-06   -.445E+02 -.479E+02 0.206E-14   0.189E+01 0.253E+01 -.141E-21   0.109E-03 -.382E-02 -.889E-10
   -.244E+02 -.117E+02 -.539E-05   0.267E+02 0.146E+02 0.134E-14   -.222E+01 -.291E+01 0.802E-22   0.391E-02 0.786E-02 0.664E-10
   -.427E+02 0.454E+02 -.360E-05   0.445E+02 -.479E+02 0.322E-14   -.189E+01 0.253E+01 -.510E-22   -.111E-03 -.378E-02 -.294E-09
   -.244E+02 0.117E+02 -.960E-06   0.267E+02 -.146E+02 0.663E-15   -.222E+01 0.291E+01 -.167E-22   0.393E-02 -.788E-02 -.293E-09
   -.427E+02 -.454E+02 -.625E-06   0.445E+02 0.479E+02 0.179E-14   -.189E+01 -.253E+01 -.152E-21   -.109E-03 0.382E-02 -.888E-10
   -.186E+02 0.599E+02 0.355E-06   0.196E+02 -.636E+02 0.285E-14   -.100E+01 0.363E+01 -.459E-23   -.427E-03 0.840E-03 -.175E-09
   -.186E+02 -.599E+02 -.325E-05   0.196E+02 0.636E+02 0.639E-14   -.100E+01 -.363E+01 -.486E-22   -.457E-03 -.885E-03 0.434E-09
   0.186E+02 -.599E+02 0.109E-05   -.196E+02 0.636E+02 -.593E-14   0.100E+01 -.363E+01 0.368E-22   0.427E-03 -.841E-03 -.175E-09
   0.186E+02 0.599E+02 -.521E-05   -.196E+02 -.636E+02 -.617E-15   0.100E+01 0.363E+01 -.771E-22   0.457E-03 0.885E-03 0.434E-09
 -----------------------------------------------------------------------------------------------
   0.583E-03 -.371E-03 -.359E-04   0.213E-13 -.142E-13 0.399E-14   -.222E-14 -.178E-14 -.414E-21   0.575E-07 0.431E-07 -.564E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.16469      4.03830      2.89179         0.032759      0.037533      0.000000
     10.70064      1.72961      0.96393         0.032483     -0.037431      0.000000
      5.90734      7.49740      0.96393        -0.032759     -0.037533     -0.000000
      0.37139      9.80610      2.89179        -0.032483      0.037431     -0.000000
      1.91566      5.43589      0.96393        -0.055148      0.008933     -0.000000
      7.45157      0.33197      2.89179        -0.054493     -0.008803     -0.000000
      9.15638      6.09982      2.89179         0.055148     -0.008933      0.000000
      3.62046     11.20374      0.96393         0.054493      0.008803      0.000000
      0.61890      4.30218      2.89179        -0.000580     -0.040664      0.000000
      4.13306      6.33430      2.89179         0.017616     -0.018939      0.000000
      6.15488      1.46564      0.96393        -0.001029      0.040939     -0.000000
      9.66907     10.96923      0.96393         0.017698      0.019121      0.000000
     10.45314      7.23353      0.96393         0.000580      0.040664      0.000000
      6.93897      5.20141      0.96393        -0.017616      0.018939      0.000000
      4.91715     10.07007      2.89179         0.001029     -0.040939      0.000000
      1.40296      0.56648      2.89179        -0.017698     -0.019121     -0.000000
      2.11460      9.14939      0.96393         0.000136     -0.063950      0.000000
      7.65052      8.15409      2.89179         0.000002      0.064464      0.000000
      8.95743      2.38632      2.89179        -0.000136      0.063950      0.000000
      3.42151      3.38162      0.96393        -0.000002     -0.064464     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000583     -0.000371     -0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -55.99017862 eV

  energy  without entropy=      -56.02713771  energy(sigma->0) =      -56.00249832
 
 d Force = 0.1915463E-02[-0.578E-03, 0.441E-02]  d Energy = 0.2438734E-02-0.523E-03
 d Force = 0.1328736E+01[ 0.129E+01, 0.137E+01]  d Ewald  = 0.6119076E+01-0.479E+01


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


    POTLOK:  cpu time      0.1132: real time      0.1140


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


 stress matrix after NEB project (eV)
      0.14220     -0.00294      0.00000
     -0.00294     -0.02223      0.00000
      0.00000      0.00000     -0.11506
  FORCES: max atom, RMS     0.064464    0.049021
  FORCE total and by dimension    0.219228    0.064464
  Stress total and by dimension    0.184310    0.142200


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


    WAVPRE:  cpu time      0.0029: real time      0.0144
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0200: real time      0.0200
     LOOP+:  cpu time      2.6479: real time      2.7463


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


    POTLOK:  cpu time      0.1100: real time      0.1108
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2147: real time      0.2150
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0179: real time      0.0179
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.3456: real time      0.3467

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.1302613E-02  (-0.2201151E-01)
 number of electron     111.9999951 magnetization 
 augmentation part      -16.5574692 magnetization 

 Broyden mixing:
  rms(total) = 0.29248E-01    rms(broyden)= 0.29247E-01
  rms(prec ) = 0.31394E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.02436134
  Ewald energy   TEWEN  =     -4292.32210376
  -Hartree energ DENC   =      -582.26347610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.08640878
  PAW double counting   =      8345.02945938    -7859.43108667
  entropy T*S    EENTRO =         0.03676000
  eigenvalues    EBANDS =       -38.40888787
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99148754 eV

  energy without entropy =      -56.02824753  energy(sigma->0) =      -56.00374087


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




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


    POTLOK:  cpu time      0.1150: real time      0.1292
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      0.2587: real time      0.2589
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0168: real time      0.0168
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3936: real time      0.4080

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1000674E-02  (-0.1687072E-02)
 number of electron     111.9999951 magnetization 
 augmentation part      -16.5593456 magnetization 

 Broyden mixing:
  rms(total) = 0.14326E-01    rms(broyden)= 0.14325E-01
  rms(prec ) = 0.15536E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7133
  0.7133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.02436134
  Ewald energy   TEWEN  =     -4292.32210376
  -Hartree energ DENC   =      -581.80244394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.10892390
  PAW double counting   =      8345.58673667    -7859.98006236
  entropy T*S    EENTRO =         0.03658574
  eigenvalues    EBANDS =       -38.85653293
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99248821 eV

  energy without entropy =      -56.02907395  energy(sigma->0) =      -56.00468346


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




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


    POTLOK:  cpu time      0.1094: real time      0.1180
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      0.2470: real time      0.2471
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0168: real time      0.0168
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3759: real time      0.3845

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1001307E-03  (-0.5056736E-04)
 number of electron     111.9999951 magnetization 
 augmentation part      -16.5604524 magnetization 

 Broyden mixing:
  rms(total) = 0.88588E-02    rms(broyden)= 0.88588E-02
  rms(prec ) = 0.96945E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9336
  0.9336  0.9336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.02436134
  Ewald energy   TEWEN  =     -4292.32210376
  -Hartree energ DENC   =      -581.68633248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.11053980
  PAW double counting   =      8347.82969113    -7862.22397930
  entropy T*S    EENTRO =         0.03660059
  eigenvalues    EBANDS =       -38.96998074
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99238808 eV

  energy without entropy =      -56.02898868  energy(sigma->0) =      -56.00458828


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




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


    POTLOK:  cpu time      0.1096: real time      0.1218
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      0.2476: real time      0.2515
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0168: real time      0.0168
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3768: real time      0.3928

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.6689863E-04  (-0.1352264E-04)
 number of electron     111.9999951 magnetization 
 augmentation part      -16.5618115 magnetization 

 Broyden mixing:
  rms(total) = 0.48768E-02    rms(broyden)= 0.48768E-02
  rms(prec ) = 0.51865E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1417
  0.8013  1.3119  1.3119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.02436134
  Ewald energy   TEWEN  =     -4292.32210376
  -Hartree energ DENC   =      -581.60045467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.11037590
  PAW double counting   =      8347.95028925    -7862.34631337
  entropy T*S    EENTRO =         0.03665417
  eigenvalues    EBANDS =       -39.05427318
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99232118 eV

  energy without entropy =      -56.02897535  energy(sigma->0) =      -56.00453924


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




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


    POTLOK:  cpu time      0.1090: real time      0.1211
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2196: real time      0.2196
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0169: real time      0.0169
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3483: real time      0.3604

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.1077817E-04  (-0.3997008E-05)
 number of electron     111.9999951 magnetization 
 augmentation part      -16.5623949 magnetization 

 Broyden mixing:
  rms(total) = 0.21328E-02    rms(broyden)= 0.21328E-02
  rms(prec ) = 0.22583E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2127
  1.9336  0.9444  0.9864  0.9864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.02436134
  Ewald energy   TEWEN  =     -4292.32210376
  -Hartree energ DENC   =      -581.53951026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.11099230
  PAW double counting   =      8346.04953462    -7860.44731361
  entropy T*S    EENTRO =         0.03665785
  eigenvalues    EBANDS =       -39.11283922
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99231041 eV

  energy without entropy =      -56.02896825  energy(sigma->0) =      -56.00452969


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




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


    POTLOK:  cpu time      0.1091: real time      0.1207
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.1700: real time      0.1700
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.2816: real time      0.2931

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.6615901E-06  (-0.1275722E-05)
 number of electron     111.9999951 magnetization 
 augmentation part      -16.5623949 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.02436134
  Ewald energy   TEWEN  =     -4292.32210376
  -Hartree energ DENC   =      -581.49943022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.11132027
  PAW double counting   =      8344.80965903    -7859.20883687
  entropy T*S    EENTRO =         0.03666247
  eigenvalues    EBANDS =       -39.15119641
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99230974 eV

  energy without entropy =      -56.02897222  energy(sigma->0) =      -56.00453057


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -87.8337       2 -87.8337       3 -87.8337       4 -87.8337       5 -87.8673
       6 -87.8673       7 -87.8673       8 -87.8673       9 -85.8496      10 -85.8897
      11 -85.8496      12 -85.8897      13 -85.8497      14 -85.8897      15 -85.8497
      16 -85.8897      17 -85.8895      18 -85.8895      19 -85.8895      20 -85.8895
 
 
 
 E-fermi :   5.0785     XC(G=0):  -9.4611     alpha+bet :-10.8150

 Fermi energy:         5.0784994644

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0649      2.00000
      2      -8.7828      2.00000
      3      -8.3703      2.00000
      4      -8.2329      2.00000
      5      -8.1329      2.00000
      6      -7.8905      2.00000
      7      -7.3361      2.00000
      8      -7.0908      2.00000
      9      -6.9809      2.00000
     10      -6.8281      2.00000
     11      -6.7965      2.00000
     12      -6.7310      2.00000
     13      -3.8320      2.00000
     14      -3.6197      2.00000
     15      -3.5395      2.00000
     16      -3.0166      2.00000
     17      -2.9240      2.00000
     18      -2.8943      2.00000
     19      -1.8292      2.00000
     20      -1.1870      2.00000
     21       0.4474      2.00000
     22       0.5587      2.00000
     23       0.8476      2.00000
     24       1.0861      2.00000
     25       1.5579      2.00000
     26       1.6148      2.00000
     27       1.6283      2.00000
     28       1.6934      2.00000
     29       1.9765      2.00000
     30       2.0964      2.00000
     31       2.2877      2.00000
     32       2.3988      2.00000
     33       2.4831      2.00000
     34       2.4895      2.00000
     35       2.6243      2.00000
     36       2.7603      2.00000
     37       2.7758      2.00000
     38       2.7764      2.00000
     39       3.0561      2.00000
     40       3.1816      2.00000
     41       3.4129      2.00000
     42       3.6896      2.00000
     43       3.7171      2.00000
     44       3.8288      2.00000
     45       3.8581      2.00000
     46       3.8745      2.00000
     47       3.9483      2.00000
     48       4.0273      2.00000
     49       4.0419      2.00000
     50       4.1365      2.00000
     51       4.5634      2.00164
     52       4.6212      2.00569
     53       4.7536      2.04388
     54       4.8937      2.03069
     55       4.9057      2.00922
     56       5.0357      1.35323
     57       6.4674     -0.00000
     58       6.5413     -0.00000
     59       6.6228     -0.00000
     60       6.8856     -0.00000
     61       7.1623     -0.00000
     62       7.2170     -0.00000
     63       7.4152     -0.00000
     64       7.6017     -0.00000
     65       7.7222     -0.00000
     66       7.7613     -0.00000
     67       7.8824     -0.00000
     68       8.0184     -0.00000
     69       8.1613     -0.00000
     70       8.1614     -0.00000
     71       8.1927     -0.00000
     72       8.4331     -0.00000

 k-point     2 :       0.0000    0.0000    0.1111
  band No.  band energies     occupation 
      1      -8.9723      2.00000
      2      -8.6946      2.00000
      3      -8.2871      2.00000
      4      -8.1531      2.00000
      5      -8.0468      2.00000
      6      -7.8153      2.00000
      7      -7.2699      2.00000
      8      -7.0563      2.00000
      9      -6.9522      2.00000
     10      -6.7749      2.00000
     11      -6.7681      2.00000
     12      -6.7147      2.00000
     13      -3.8879      2.00000
     14      -3.6203      2.00000
     15      -3.5855      2.00000
     16      -3.0454      2.00000
     17      -2.9480      2.00000
     18      -2.9174      2.00000
     19      -1.8918      2.00000
     20      -1.3703      2.00000
     21       0.5154      2.00000
     22       0.5174      2.00000
     23       0.8076      2.00000
     24       1.0088      2.00000
     25       1.1658      2.00000
     26       1.2840      2.00000
     27       1.3604      2.00000
     28       1.5451      2.00000
     29       1.5493      2.00000
     30       1.8672      2.00000
     31       1.8763      2.00000
     32       2.0021      2.00000
     33       2.3136      2.00000
     34       2.3813      2.00000
     35       2.7014      2.00000
     36       2.8358      2.00000
     37       2.9052      2.00000
     38       2.9519      2.00000
     39       3.0539      2.00000
     40       3.0753      2.00000
     41       3.1576      2.00000
     42       3.2912      2.00000
     43       3.4436      2.00000
     44       3.5757      2.00000
     45       3.6933      2.00000
     46       3.9574      2.00000
     47       4.0379      2.00000
     48       4.0833      2.00000
     49       4.1591      2.00000
     50       4.3572      2.00000
     51       4.6205      2.00562
     52       4.6933      2.02016
     53       4.7554      2.04468
     54       4.8025      2.06495
     55       4.8894      2.03696
     56       4.9056      2.00945
     57       6.5539     -0.00000
     58       6.7562     -0.00000
     59       6.9999     -0.00000
     60       7.1345     -0.00000
     61       7.2678     -0.00000
     62       7.3479     -0.00000
     63       7.5427     -0.00000
     64       7.5740     -0.00000
     65       7.6905     -0.00000
     66       7.7970     -0.00000
     67       7.9324     -0.00000
     68       8.0617     -0.00000
     69       8.0751     -0.00000
     70       8.1642     -0.00000
     71       8.3362     -0.00000
     72       8.8241     -0.00000

 k-point     3 :       0.0000    0.0000    0.2222
  band No.  band energies     occupation 
      1      -8.7014      2.00000
      2      -8.4376      2.00000
      3      -8.0491      2.00000
      4      -7.9253      2.00000
      5      -7.7998      2.00000
      6      -7.6048      2.00000
      7      -7.0995      2.00000
      8      -6.9772      2.00000
      9      -6.8960      2.00000
     10      -6.7078      2.00000
     11      -6.6999      2.00000
     12      -6.6519      2.00000
     13      -4.0307      2.00000
     14      -3.8608      2.00000
     15      -3.5133      2.00000
     16      -3.1824      2.00000
     17      -3.0730      2.00000
     18      -2.9733      2.00000
     19      -2.1550      2.00000
     20      -1.9262      2.00000
     21       0.3881      2.00000
     22       0.4320      2.00000
     23       0.5031      2.00000
     24       0.6224      2.00000
     25       0.6242      2.00000
     26       0.7959      2.00000
     27       0.9830      2.00000
     28       1.0048      2.00000
     29       1.2400      2.00000
     30       1.6386      2.00000
     31       1.6859      2.00000
     32       1.9621      2.00000
     33       2.0161      2.00000
     34       2.0625      2.00000
     35       2.2714      2.00000
     36       2.3724      2.00000
     37       2.4730      2.00000
     38       2.6269      2.00000
     39       2.7750      2.00000
     40       3.0894      2.00000
     41       3.1084      2.00000
     42       3.2386      2.00000
     43       3.4125      2.00000
     44       3.4347      2.00000
     45       3.6284      2.00000
     46       3.7747      2.00000
     47       4.0354      2.00000
     48       4.1048      2.00000
     49       4.1747      2.00000
     50       4.2149      2.00000
     51       4.2273      2.00000
     52       4.4537      2.00009
     53       4.4684      2.00014
     54       4.6268      2.00635
     55       4.6688      2.01363
     56       4.8360      2.07087
     57       6.4619     -0.00000
     58       6.9098     -0.00000
     59       7.3293     -0.00000
     60       7.3534     -0.00000
     61       7.4954     -0.00000
     62       7.6913     -0.00000
     63       7.7769     -0.00000
     64       7.9847     -0.00000
     65       8.0648     -0.00000
     66       8.0955     -0.00000
     67       8.2159     -0.00000
     68       8.3721     -0.00000
     69       8.5084     -0.00000
     70       8.5258     -0.00000
     71       8.7602     -0.00000
     72       8.9035     -0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -8.2763      2.00000
      2      -8.0401      2.00000
      3      -7.6966      2.00000
      4      -7.5906      2.00000
      5      -7.4308      2.00000
      6      -7.3130      2.00000
      7      -6.9644      2.00000
      8      -6.9286      2.00000
      9      -6.9085      2.00000
     10      -6.7475      2.00000
     11      -6.6846      2.00000
     12      -6.5815      2.00000
     13      -4.1155      2.00000
     14      -4.0879      2.00000
     15      -3.4725      2.00000
     16      -3.4632      2.00000
     17      -3.3559      2.00000
     18      -3.0985      2.00000
     19      -2.7015      2.00000
     20      -2.6872      2.00000
     21      -0.0162      2.00000
     22       0.0165      2.00000
     23       0.1234      2.00000
     24       0.1614      2.00000
     25       0.6968      2.00000
     26       0.8144      2.00000
     27       0.8672      2.00000
     28       1.0237      2.00000
     29       1.0497      2.00000
     30       1.4059      2.00000
     31       1.4143      2.00000
     32       1.6062      2.00000
     33       1.7082      2.00000
     34       1.8859      2.00000
     35       2.1555      2.00000
     36       2.2318      2.00000
     37       2.2452      2.00000
     38       2.4948      2.00000
     39       2.6106      2.00000
     40       2.6401      2.00000
     41       2.8962      2.00000
     42       3.0127      2.00000
     43       3.1594      2.00000
     44       3.2136      2.00000
     45       3.4786      2.00000
     46       3.6227      2.00000
     47       3.6429      2.00000
     48       3.6443      2.00000
     49       3.9297      2.00000
     50       3.9774      2.00000
     51       4.0762      2.00000
     52       4.1031      2.00000
     53       4.5146      2.00049
     54       4.5837      2.00260
     55       4.6387      2.00798
     56       4.8348      2.07090
     57       6.6316     -0.00000
     58       7.2045     -0.00000
     59       7.2083     -0.00000
     60       7.2974     -0.00000
     61       7.6820     -0.00000
     62       7.7530     -0.00000
     63       7.7809     -0.00000
     64       7.7913     -0.00000
     65       8.0726     -0.00000
     66       8.1096     -0.00000
     67       8.2121     -0.00000
     68       8.5778     -0.00000
     69       8.6274     -0.00000
     70       8.6717     -0.00000
     71       8.9379     -0.00000
     72       9.0111     -0.00000

 k-point     5 :       0.0000    0.0000    0.4444
  band No.  band energies     occupation 
      1      -7.7521      2.00000
      2      -7.5664      2.00000
      3      -7.3224      2.00000
      4      -7.2800      2.00000
      5      -7.1923      2.00000
      6      -7.1197      2.00000
      7      -7.0864      2.00000
      8      -7.0231      2.00000
      9      -7.0199      2.00000
     10      -6.7436      2.00000
     11      -6.7363      2.00000
     12      -6.7044      2.00000
     13      -3.9987      2.00000
     14      -3.9193      2.00000
     15      -3.7126      2.00000
     16      -3.6227      2.00000
     17      -3.5718      2.00000
     18      -3.3309      2.00000
     19      -3.3216      2.00000
     20      -3.2781      2.00000
     21      -0.1754      2.00000
     22      -0.1362      2.00000
     23      -0.1341      2.00000
     24      -0.0343      2.00000
     25       0.7783      2.00000
     26       0.9207      2.00000
     27       0.9337      2.00000
     28       1.0044      2.00000
     29       1.0669      2.00000
     30       1.3355      2.00000
     31       1.5468      2.00000
     32       1.6825      2.00000
     33       1.6831      2.00000
     34       1.7114      2.00000
     35       1.7670      2.00000
     36       1.9403      2.00000
     37       2.1022      2.00000
     38       2.2245      2.00000
     39       2.2967      2.00000
     40       2.4031      2.00000
     41       2.5373      2.00000
     42       2.6676      2.00000
     43       2.8154      2.00000
     44       2.9932      2.00000
     45       3.5691      2.00000
     46       3.6120      2.00000
     47       3.6704      2.00000
     48       3.6834      2.00000
     49       3.7282      2.00000
     50       3.8613      2.00000
     51       3.9242      2.00000
     52       3.9838      2.00000
     53       4.4333      2.00005
     54       4.4367      2.00006
     55       4.7916      2.06087
     56       4.9535      1.86196
     57       7.0273     -0.00000
     58       7.1024     -0.00000
     59       7.1721     -0.00000
     60       7.2985     -0.00000
     61       7.3064     -0.00000
     62       7.4316     -0.00000
     63       7.5828     -0.00000
     64       7.7217     -0.00000
     65       7.8301     -0.00000
     66       8.1087     -0.00000
     67       8.5330     -0.00000
     68       8.5348     -0.00000
     69       8.7151     -0.00000
     70       8.9440     -0.00000
     71       8.9812     -0.00000
     72       9.0256     -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
 40.105 -67.915   0.042   0.000  -0.041   0.067   0.000  -0.066
-67.915 117.428  -0.069  -0.000   0.068  -0.111  -0.000   0.109
  0.042  -0.069   9.206   0.000   0.002  14.664   0.000   0.004
  0.000  -0.000   0.000   9.208  -0.000   0.000  14.667  -0.000
 -0.041   0.068   0.002  -0.000   9.206   0.004  -0.000  14.664
  0.067  -0.111  14.664   0.000   0.004  23.367   0.000   0.006
  0.000  -0.000   0.000  14.667  -0.000   0.000  23.372  -0.000
 -0.066   0.109   0.004  -0.000  14.664   0.006  -0.000  23.367
  0.004  -0.007  -0.004  -0.000   0.003  -0.006  -0.000   0.006
  0.000  -0.000   0.000   0.003  -0.000   0.000   0.006  -0.000
  0.002  -0.003  -0.002   0.000   0.002  -0.003   0.000   0.004
 -0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.006   0.000
 -0.000   0.000  -0.003  -0.000  -0.004  -0.005  -0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.026  -0.030  -0.189   0.000   0.171   0.048   0.000  -0.042  -0.011   0.000  -0.008   0.000  -0.012
 -0.030   0.014   0.070   0.000  -0.066  -0.018   0.000   0.016   0.003   0.000   0.002   0.000   0.002
 -0.189   0.070   2.645  -0.000  -0.180  -0.774   0.000   0.042  -0.098  -0.000  -0.086   0.000  -0.101
  0.000  -0.000   0.000   2.396   0.000   0.000  -0.697   0.000   0.000   0.012   0.000  -0.080  -0.000
  0.171  -0.066  -0.180   0.000   2.416   0.042   0.000  -0.683   0.049   0.000   0.017   0.000  -0.021
  0.048  -0.018  -0.774   0.000   0.042   0.255   0.000  -0.014   0.030   0.000   0.025   0.000   0.030
  0.000   0.000  -0.000  -0.697   0.000  -0.000   0.227   0.000   0.000  -0.003   0.000   0.023  -0.000
 -0.042   0.016   0.042  -0.000  -0.683  -0.014   0.000   0.217  -0.017   0.000  -0.007   0.000   0.004
 -0.011   0.003  -0.098  -0.000   0.049   0.030  -0.000  -0.017   0.025   0.000   0.010   0.000   0.012
  0.000   0.000   0.000   0.012   0.000   0.000  -0.003   0.000   0.000   0.018  -0.000   0.012   0.000
 -0.008   0.002  -0.086   0.000   0.017   0.025   0.000  -0.007   0.010   0.000   0.017   0.000   0.009
  0.000   0.000   0.000  -0.080   0.000   0.000   0.023  -0.000   0.000   0.012   0.000   0.038   0.000
 -0.012   0.002  -0.101   0.000  -0.021   0.030  -0.000   0.004   0.012  -0.000   0.009   0.000   0.020


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


    CHARGE:  cpu time      0.0176: real time      0.0176
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.0505: real time      0.0505
    STRESS:  cpu time      0.1105: real time      0.1105
    FORCOR:  cpu time      0.1086: real time      0.1111
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0003: real time      0.0003
    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    47.02436    47.02436    47.02436
  Ewald   -1378.88320 -1604.65172 -1308.79809     0.00416    -0.00000     0.00000
  Hartree   222.11586   105.56552   253.80958     0.00058    -0.00000    -0.00000
  E(xc)    -413.06718  -414.54979  -413.61953    -0.00006     0.00000     0.00000
  Local    -887.19431  -557.23482  -981.89795    -0.00500     0.00000    -0.00000
  n-local  1525.21872  1538.87987  1529.29014     0.00070     0.00000     0.00001
  augment  -349.13821  -352.76998  -349.01043    -0.00005     0.00000    -0.00000
  Kinetic  1234.00990  1237.75207  1223.13869     0.00070     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08594     0.01551    -0.06320     0.00103     0.00000     0.00000
  in kB       0.27991     0.05053    -0.20586     0.00337     0.00000     0.00000
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      491.91
      direct lattice vectors                 reciprocal lattice vectors
    11.072143029 -0.000010052  0.000000000     0.090316752  0.000000081  0.000000000
    -0.000010344 11.528694811  0.000000000     0.000000079  0.086740088  0.000000000
     0.000000000  0.000000000  3.853634634     0.000000000  0.000000000  0.259495280

  length of vectors
    11.072143029 11.528694811  3.853634634     0.090316752  0.086740088  0.259495280


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.163E+02 0.372E+02 -.514E-05   0.226E+02 -.439E+02 -.774E-15   -.630E+01 0.667E+01 0.772E-22   0.171E-02 -.118E-02 0.175E-10
   -.163E+02 -.372E+02 0.131E-05   0.226E+02 0.439E+02 -.269E-14   -.630E+01 -.667E+01 -.202E-22   0.168E-02 0.117E-02 -.575E-10
   0.163E+02 -.372E+02 -.510E-05   -.226E+02 0.439E+02 -.333E-14   0.630E+01 -.667E+01 -.398E-22   -.171E-02 0.118E-02 0.176E-10
   0.163E+02 0.372E+02 0.127E-05   -.226E+02 -.439E+02 0.699E-14   0.630E+01 0.667E+01 0.143E-22   -.168E-02 -.118E-02 -.575E-10
   0.130E+02 -.345E+02 -.417E-05   -.106E+02 0.440E+02 0.399E-14   -.243E+01 -.948E+01 0.970E-22   -.155E-02 0.829E-04 0.171E-09
   0.130E+02 0.345E+02 0.275E-05   -.106E+02 -.440E+02 0.486E-14   -.243E+01 0.948E+01 -.120E-21   -.148E-02 -.455E-04 -.636E-10
   -.130E+02 0.345E+02 -.545E-05   0.106E+02 -.440E+02 -.204E-14   0.243E+01 0.948E+01 -.235E-21   0.155E-02 -.827E-04 0.170E-09
   -.130E+02 -.345E+02 0.313E-05   0.106E+02 0.440E+02 0.166E-14   0.243E+01 -.948E+01 -.154E-21   0.148E-02 0.453E-04 -.636E-10
   0.242E+02 0.112E+02 -.394E-05   -.264E+02 -.142E+02 -.398E-14   0.221E+01 0.295E+01 -.222E-22   -.262E-02 -.523E-02 0.360E-12
   0.430E+02 -.451E+02 -.186E-05   -.449E+02 0.476E+02 -.176E-15   0.188E+01 -.251E+01 -.318E-22   0.202E-02 0.164E-02 -.365E-09
   0.242E+02 -.112E+02 -.802E-06   -.264E+02 0.142E+02 -.561E-14   0.221E+01 -.295E+01 -.967E-22   -.259E-02 0.521E-02 -.228E-09
   0.430E+02 0.451E+02 -.303E-06   -.449E+02 -.476E+02 -.559E-14   0.188E+01 0.251E+01 0.133E-22   0.207E-02 -.160E-02 0.359E-10
   -.242E+02 -.112E+02 -.526E-05   0.264E+02 0.142E+02 0.174E-14   -.221E+01 -.295E+01 -.865E-22   0.262E-02 0.523E-02 0.419E-12
   -.430E+02 0.451E+02 -.360E-05   0.449E+02 -.476E+02 0.174E-14   -.188E+01 0.251E+01 0.118E-22   -.202E-02 -.164E-02 -.365E-09
   -.242E+02 0.112E+02 -.100E-05   0.264E+02 -.142E+02 -.874E-15   -.221E+01 0.295E+01 0.746E-22   0.259E-02 -.521E-02 -.228E-09
   -.430E+02 -.451E+02 -.614E-06   0.449E+02 0.476E+02 0.438E-14   -.188E+01 -.251E+01 -.121E-22   -.207E-02 0.160E-02 0.358E-10
   -.188E+02 0.595E+02 0.429E-06   0.198E+02 -.632E+02 -.462E-14   -.983E+00 0.364E+01 0.137E-22   -.325E-03 -.328E-02 -.120E-09
   -.188E+02 -.595E+02 -.333E-05   0.198E+02 0.632E+02 0.148E-14   -.982E+00 -.364E+01 0.603E-22   -.321E-03 0.330E-02 0.300E-09
   0.188E+02 -.595E+02 0.102E-05   -.198E+02 0.632E+02 -.264E-14   0.983E+00 -.364E+01 -.174E-22   0.325E-03 0.328E-02 -.120E-09
   0.188E+02 0.595E+02 -.513E-05   -.198E+02 -.632E+02 -.302E-14   0.982E+00 0.364E+01 -.982E-23   0.321E-03 -.330E-02 0.301E-09
 -----------------------------------------------------------------------------------------------
   0.582E-03 -.371E-03 -.358E-04   -.639E-13 -.568E-13 -.851E-14   -.222E-15 -.178E-14 -.483E-21   0.355E-07 -.126E-08 -.620E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.16701      4.03574      2.89023         0.017400      0.026170     -0.000000
     10.70307      1.72859      0.96341         0.017211     -0.026011     -0.000000
      5.90512      7.49295      0.96341        -0.017400     -0.026170      0.000000
      0.36906      9.80010      2.89023        -0.017211      0.026011      0.000000
      1.91213      5.43198      0.96341        -0.035897     -0.010376     -0.000000
      7.44821      0.33234      2.89023        -0.035897      0.010359      0.000000
      9.16000      6.09671      2.89023         0.035897      0.010376      0.000000
      3.62393     11.19634      0.96341         0.035897     -0.010359      0.000000
      0.61698      4.29380      2.89023         0.005082     -0.021411     -0.000000
      4.13418      6.33032      2.89023         0.003091     -0.015484     -0.000000
      6.15306      1.47051      0.96341         0.005021      0.021469     -0.000000
      9.67025     10.96271      0.96341         0.003068      0.015361     -0.000000
     10.45516      7.23488      0.96341        -0.005082      0.021411      0.000000
      6.93796      5.19836      0.96341        -0.003091      0.015484      0.000000
      4.91908     10.05817      2.89023        -0.005021     -0.021469      0.000000
      1.40188      0.56598      2.89023        -0.003068     -0.015361      0.000000
      2.11458      9.14149      0.96341         0.002879     -0.044510     -0.000000
      7.65059      8.15153      2.89023         0.003202      0.044609      0.000000
      8.95756      2.38719      2.89023        -0.002879      0.044510     -0.000000
      3.42154      3.37715      0.96341        -0.003202     -0.044609     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000582     -0.000371     -0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -55.99230974 eV

  energy  without entropy=      -56.02897222  energy(sigma->0) =      -56.00453057
 
 d Force = 0.2130825E-02[ 0.158E-02, 0.268E-02]  d Energy = 0.2131119E-02-0.294E-06
 d Force = 0.1179806E+01[ 0.117E+01, 0.119E+01]  d Ewald  = 0.2829044E+01-0.165E+01


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


    POTLOK:  cpu time      0.1117: real time      0.1121


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


 stress matrix after NEB project (eV)
      0.08594      0.00103      0.00000
      0.00103      0.01551      0.00000
      0.00000      0.00000     -0.06320
  FORCES: max atom, RMS     0.044724    0.031949
  FORCE total and by dimension    0.142880    0.044609
  Stress total and by dimension    0.107812    0.085940
 Conjugate gradient step on ions:
 trial-energy change:   -0.002131  1 .order   -0.002184   -0.002758   -0.001609
  (g-gl).g = 0.273E-02      g.g   = 0.240E-02  gl.gl    = 0.637E-02
 g(Force)  = 0.232E-02   g(Stress)= 0.819E-04 ortho     =-0.425E-03
 gamma     =   0.42885
 trial     =   1.24353
 opt step  =   2.98457  (harmonic =   2.98457) maximal distance =0.01392590
 next E    =   -55.993489   (d E  =  -0.00331)


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


    WAVPRE:  cpu time      0.0023: real time      0.0141
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0199: real time      0.0199
     LOOP+:  cpu time      2.5526: real time      2.6427


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


    POTLOK:  cpu time      0.1104: real time      0.1112
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      0.2107: real time      0.2107
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3404: real time      0.3412

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.6462757E-03  (-0.4292518E-01)
 number of electron     111.9999955 magnetization 
 augmentation part      -16.5562355 magnetization 

 Broyden mixing:
  rms(total) = 0.41407E-01    rms(broyden)= 0.41406E-01
  rms(prec ) = 0.44386E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.09853450
  Ewald energy   TEWEN  =     -4296.24552631
  -Hartree energ DENC   =      -580.54684101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.05848749
  PAW double counting   =      8343.06454249    -7857.46498866
  entropy T*S    EENTRO =         0.03640396
  eigenvalues    EBANDS =       -36.30519654
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99166413 eV

  energy without entropy =      -56.02806809  energy(sigma->0) =      -56.00379878


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




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


    POTLOK:  cpu time      0.1095: real time      0.1212
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      0.2484: real time      0.2484
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0168: real time      0.0168
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3774: real time      0.3892

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1965226E-02  (-0.3311714E-02)
 number of electron     111.9999955 magnetization 
 augmentation part      -16.5588638 magnetization 

 Broyden mixing:
  rms(total) = 0.19732E-01    rms(broyden)= 0.19730E-01
  rms(prec ) = 0.21418E-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 =        47.09853450
  Ewald energy   TEWEN  =     -4296.24552631
  -Hartree energ DENC   =      -579.90528566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.09024516
  PAW double counting   =      8344.87062173    -7859.25888690
  entropy T*S    EENTRO =         0.03616530
  eigenvalues    EBANDS =       -36.92890178
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99362936 eV

  energy without entropy =      -56.02979465  energy(sigma->0) =      -56.00568446


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




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


    POTLOK:  cpu time      0.1104: real time      0.1232
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      0.2508: real time      0.2508
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0256: real time      0.0256
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3894: real time      0.4022

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1913909E-03  (-0.1001160E-03)
 number of electron     111.9999955 magnetization 
 augmentation part      -16.5603621 magnetization 

 Broyden mixing:
  rms(total) = 0.12025E-01    rms(broyden)= 0.12025E-01
  rms(prec ) = 0.13184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9463
  0.9463  0.9463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.09853450
  Ewald energy   TEWEN  =     -4296.24552631
  -Hartree energ DENC   =      -579.74509163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.09243261
  PAW double counting   =      8348.31980551    -7862.70925328
  entropy T*S    EENTRO =         0.03618663
  eigenvalues    EBANDS =       -37.08555571
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99343796 eV

  energy without entropy =      -56.02962460  energy(sigma->0) =      -56.00550018


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




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


    POTLOK:  cpu time      0.1189: real time      0.1298
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2585: real time      0.2585
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3968: real time      0.4077

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1264421E-03  (-0.2613904E-04)
 number of electron     111.9999955 magnetization 
 augmentation part      -16.5622316 magnetization 

 Broyden mixing:
  rms(total) = 0.64933E-02    rms(broyden)= 0.64933E-02
  rms(prec ) = 0.69224E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1402
  0.8042  1.3082  1.3082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.09853450
  Ewald energy   TEWEN  =     -4296.24552631
  -Hartree energ DENC   =      -579.62881531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.09208515
  PAW double counting   =      8348.81355895    -7863.20520605
  entropy T*S    EENTRO =         0.03626021
  eigenvalues    EBANDS =       -37.19992730
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99331152 eV

  energy without entropy =      -56.02957173  energy(sigma->0) =      -56.00539826


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




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


    POTLOK:  cpu time      0.1095: real time      0.1190
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2334: real time      0.2378
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0169: real time      0.0169
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.3626: real time      0.3765

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.2021497E-04  (-0.7480539E-05)
 number of electron     111.9999955 magnetization 
 augmentation part      -16.5630047 magnetization 

 Broyden mixing:
  rms(total) = 0.28205E-02    rms(broyden)= 0.28205E-02
  rms(prec ) = 0.30013E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2114
  1.9250  0.9364  0.9921  0.9921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.09853450
  Ewald energy   TEWEN  =     -4296.24552631
  -Hartree energ DENC   =      -579.54816199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.09284097
  PAW double counting   =      8346.46063914    -7860.85451578
  entropy T*S    EENTRO =         0.03626512
  eigenvalues    EBANDS =       -37.27757995
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99329131 eV

  energy without entropy =      -56.02955643  energy(sigma->0) =      -56.00537968


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




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


    POTLOK:  cpu time      0.1092: real time      0.1198
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      0.1772: real time      0.1773
       DOS:  cpu time      0.0007: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      0.2889: real time      0.3053

 eigenvalue-minimisations  :   520
 total energy-change (2. order) : 0.2158873E-05  (-0.2112101E-05)
 number of electron     111.9999955 magnetization 
 augmentation part      -16.5630047 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.09853450
  Ewald energy   TEWEN  =     -4296.24552631
  -Hartree energ DENC   =      -579.49367991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.09327350
  PAW double counting   =      8344.84545087    -7859.24114869
  entropy T*S    EENTRO =         0.03627096
  eigenvalues    EBANDS =       -37.32981199
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99328915 eV

  energy without entropy =      -56.02956011  energy(sigma->0) =      -56.00537947


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -87.8108       2 -87.8109       3 -87.8108       4 -87.8109       5 -87.8560
       6 -87.8558       7 -87.8560       8 -87.8558       9 -85.8449      10 -85.8741
      11 -85.8448      12 -85.8742      13 -85.8449      14 -85.8741      15 -85.8448
      16 -85.8742      17 -85.8610      18 -85.8610      19 -85.8610      20 -85.8609
 
 
 
 E-fermi :   5.0975     XC(G=0):  -9.4695     alpha+bet :-10.8320

 Fermi energy:         5.0974860550

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0500      2.00000
      2      -8.7636      2.00000
      3      -8.3471      2.00000
      4      -8.2032      2.00000
      5      -8.1300      2.00000
      6      -7.8839      2.00000
      7      -7.3313      2.00000
      8      -7.0690      2.00000
      9      -6.9709      2.00000
     10      -6.8079      2.00000
     11      -6.7707      2.00000
     12      -6.7155      2.00000
     13      -3.8211      2.00000
     14      -3.6078      2.00000
     15      -3.5235      2.00000
     16      -2.9920      2.00000
     17      -2.9163      2.00000
     18      -2.8871      2.00000
     19      -1.8284      2.00000
     20      -1.1711      2.00000
     21       0.4599      2.00000
     22       0.5749      2.00000
     23       0.8723      2.00000
     24       1.0909      2.00000
     25       1.5724      2.00000
     26       1.6229      2.00000
     27       1.6510      2.00000
     28       1.7113      2.00000
     29       2.0060      2.00000
     30       2.1044      2.00000
     31       2.3140      2.00000
     32       2.4105      2.00000
     33       2.5114      2.00000
     34       2.5129      2.00000
     35       2.6367      2.00000
     36       2.7761      2.00000
     37       2.7893      2.00000
     38       2.7941      2.00000
     39       3.0819      2.00000
     40       3.1985      2.00000
     41       3.4441      2.00000
     42       3.7091      2.00000
     43       3.7328      2.00000
     44       3.8565      2.00000
     45       3.8615      2.00000
     46       3.9044      2.00000
     47       3.9657      2.00000
     48       4.0577      2.00000
     49       4.0586      2.00000
     50       4.1480      2.00000
     51       4.5891      2.00192
     52       4.6320      2.00484
     53       4.7628      2.03942
     54       4.9121      2.03151
     55       4.9283      2.00170
     56       5.0517      1.37666
     57       6.4866     -0.00000
     58       6.5604     -0.00000
     59       6.6393     -0.00000
     60       6.9094     -0.00000
     61       7.1897     -0.00000
     62       7.2406     -0.00000
     63       7.4308     -0.00000
     64       7.6306     -0.00000
     65       7.7375     -0.00000
     66       7.7733     -0.00000
     67       7.9113     -0.00000
     68       8.0419     -0.00000
     69       8.1778     -0.00000
     70       8.1901     -0.00000
     71       8.2205     -0.00000
     72       8.4505     -0.00000

 k-point     2 :       0.0000    0.0000    0.1111
  band No.  band energies     occupation 
      1      -8.9573      2.00000
      2      -8.6752      2.00000
      3      -8.2637      2.00000
      4      -8.1232      2.00000
      5      -8.0437      2.00000
      6      -7.8086      2.00000
      7      -7.2651      2.00000
      8      -7.0343      2.00000
      9      -6.9420      2.00000
     10      -6.7548      2.00000
     11      -6.7422      2.00000
     12      -6.6989      2.00000
     13      -3.8758      2.00000
     14      -3.6034      2.00000
     15      -3.5728      2.00000
     16      -3.0211      2.00000
     17      -2.9397      2.00000
     18      -2.9096      2.00000
     19      -1.8881      2.00000
     20      -1.3539      2.00000
     21       0.5283      2.00000
     22       0.5318      2.00000
     23       0.8290      2.00000
     24       1.0168      2.00000
     25       1.1850      2.00000
     26       1.2990      2.00000
     27       1.3757      2.00000
     28       1.5635      2.00000
     29       1.5688      2.00000
     30       1.8796      2.00000
     31       1.8936      2.00000
     32       2.0305      2.00000
     33       2.3286      2.00000
     34       2.4060      2.00000
     35       2.7146      2.00000
     36       2.8491      2.00000
     37       2.9176      2.00000
     38       2.9825      2.00000
     39       3.0648      2.00000
     40       3.1021      2.00000
     41       3.1859      2.00000
     42       3.3069      2.00000
     43       3.4575      2.00000
     44       3.5866      2.00000
     45       3.7139      2.00000
     46       3.9735      2.00000
     47       4.0533      2.00000
     48       4.1100      2.00000
     49       4.1773      2.00000
     50       4.3682      2.00000
     51       4.6289      2.00454
     52       4.7071      2.01861
     53       4.7817      2.04806
     54       4.8194      2.06423
     55       4.9064      2.03978
     56       4.9307      1.99635
     57       6.5738     -0.00000
     58       6.7722     -0.00000
     59       7.0144     -0.00000
     60       7.1532     -0.00000
     61       7.2905     -0.00000
     62       7.3783     -0.00000
     63       7.5612     -0.00000
     64       7.5886     -0.00000
     65       7.7153     -0.00000
     66       7.8295     -0.00000
     67       7.9586     -0.00000
     68       8.0823     -0.00000
     69       8.0911     -0.00000
     70       8.1733     -0.00000
     71       8.3564     -0.00000
     72       8.8430     -0.00000

 k-point     3 :       0.0000    0.0000    0.2222
  band No.  band energies     occupation 
      1      -8.6859      2.00000
      2      -8.4181      2.00000
      3      -8.0251      2.00000
      4      -7.8949      2.00000
      5      -7.7958      2.00000
      6      -7.5976      2.00000
      7      -7.0945      2.00000
      8      -6.9543      2.00000
      9      -6.8850      2.00000
     10      -6.6836      2.00000
     11      -6.6814      2.00000
     12      -6.6324      2.00000
     13      -4.0155      2.00000
     14      -3.8428      2.00000
     15      -3.4983      2.00000
     16      -3.1594      2.00000
     17      -3.0630      2.00000
     18      -2.9628      2.00000
     19      -2.1436      2.00000
     20      -1.9093      2.00000
     21       0.4047      2.00000
     22       0.4529      2.00000
     23       0.5147      2.00000
     24       0.6355      2.00000
     25       0.6367      2.00000
     26       0.8122      2.00000
     27       0.9934      2.00000
     28       1.0235      2.00000
     29       1.2451      2.00000
     30       1.6630      2.00000
     31       1.7010      2.00000
     32       1.9792      2.00000
     33       2.0442      2.00000
     34       2.0746      2.00000
     35       2.2956      2.00000
     36       2.4013      2.00000
     37       2.4818      2.00000
     38       2.6491      2.00000
     39       2.7906      2.00000
     40       3.1054      2.00000
     41       3.1221      2.00000
     42       3.2491      2.00000
     43       3.4305      2.00000
     44       3.4503      2.00000
     45       3.6442      2.00000
     46       3.7867      2.00000
     47       4.0353      2.00000
     48       4.1165      2.00000
     49       4.2008      2.00000
     50       4.2212      2.00000
     51       4.2404      2.00000
     52       4.4771      2.00010
     53       4.4851      2.00013
     54       4.6519      2.00716
     55       4.6948      2.01531
     56       4.8511      2.07090
     57       6.4752     -0.00000
     58       6.9314     -0.00000
     59       7.3394     -0.00000
     60       7.3755     -0.00000
     61       7.5048     -0.00000
     62       7.7062     -0.00000
     63       7.7893     -0.00000
     64       7.9950     -0.00000
     65       8.0891     -0.00000
     66       8.1177     -0.00000
     67       8.2409     -0.00000
     68       8.3962     -0.00000
     69       8.5289     -0.00000
     70       8.5402     -0.00000
     71       8.7730     -0.00000
     72       8.9199     -0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -8.2599      2.00000
      2      -8.0205      2.00000
      3      -7.6714      2.00000
      4      -7.5595      2.00000
      5      -7.4253      2.00000
      6      -7.3044      2.00000
      7      -6.9552      2.00000
      8      -6.9045      2.00000
      9      -6.8956      2.00000
     10      -6.7348      2.00000
     11      -6.6585      2.00000
     12      -6.5644      2.00000
     13      -4.0971      2.00000
     14      -4.0701      2.00000
     15      -3.4550      2.00000
     16      -3.4433      2.00000
     17      -3.3440      2.00000
     18      -3.0834      2.00000
     19      -2.6837      2.00000
     20      -2.6687      2.00000
     21       0.0033      2.00000
     22       0.0286      2.00000
     23       0.1337      2.00000
     24       0.1835      2.00000
     25       0.6984      2.00000
     26       0.8197      2.00000
     27       0.8822      2.00000
     28       1.0396      2.00000
     29       1.0649      2.00000
     30       1.4107      2.00000
     31       1.4365      2.00000
     32       1.6284      2.00000
     33       1.7230      2.00000
     34       1.9050      2.00000
     35       2.1697      2.00000
     36       2.2545      2.00000
     37       2.2633      2.00000
     38       2.5155      2.00000
     39       2.6286      2.00000
     40       2.6519      2.00000
     41       2.9147      2.00000
     42       3.0305      2.00000
     43       3.1733      2.00000
     44       3.2319      2.00000
     45       3.4891      2.00000
     46       3.6363      2.00000
     47       3.6413      2.00000
     48       3.6528      2.00000
     49       3.9363      2.00000
     50       3.9999      2.00000
     51       4.0980      2.00000
     52       4.1292      2.00000
     53       4.5313      2.00047
     54       4.5971      2.00230
     55       4.6568      2.00785
     56       4.8519      2.07091
     57       6.6433     -0.00000
     58       7.2151     -0.00000
     59       7.2193     -0.00000
     60       7.3090     -0.00000
     61       7.6966     -0.00000
     62       7.7669     -0.00000
     63       7.7902     -0.00000
     64       7.8053     -0.00000
     65       8.0902     -0.00000
     66       8.1304     -0.00000
     67       8.2218     -0.00000
     68       8.6024     -0.00000
     69       8.6486     -0.00000
     70       8.6808     -0.00000
     71       8.9560     -0.00000
     72       9.0206     -0.00000

 k-point     5 :       0.0000    0.0000    0.4444
  band No.  band energies     occupation 
      1      -7.7344      2.00000
      2      -7.5467      2.00000
      3      -7.2950      2.00000
      4      -7.2493      2.00000
      5      -7.1770      2.00000
      6      -7.1050      2.00000
      7      -7.0703      2.00000
      8      -7.0177      2.00000
      9      -6.9924      2.00000
     10      -6.7284      2.00000
     11      -6.7242      2.00000
     12      -6.6918      2.00000
     13      -3.9824      2.00000
     14      -3.9005      2.00000
     15      -3.6967      2.00000
     16      -3.6072      2.00000
     17      -3.5584      2.00000
     18      -3.3093      2.00000
     19      -3.2979      2.00000
     20      -3.2582      2.00000
     21      -0.1614      2.00000
     22      -0.1234      2.00000
     23      -0.1211      2.00000
     24      -0.0155      2.00000
     25       0.7917      2.00000
     26       0.9235      2.00000
     27       0.9344      2.00000
     28       1.0192      2.00000
     29       1.0856      2.00000
     30       1.3550      2.00000
     31       1.5613      2.00000
     32       1.7035      2.00000
     33       1.7092      2.00000
     34       1.7142      2.00000
     35       1.7736      2.00000
     36       1.9501      2.00000
     37       2.1182      2.00000
     38       2.2461      2.00000
     39       2.3116      2.00000
     40       2.4202      2.00000
     41       2.5485      2.00000
     42       2.6864      2.00000
     43       2.8337      2.00000
     44       3.0119      2.00000
     45       3.5821      2.00000
     46       3.6224      2.00000
     47       3.6819      2.00000
     48       3.6896      2.00000
     49       3.7428      2.00000
     50       3.8825      2.00000
     51       3.9474      2.00000
     52       4.0087      2.00000
     53       4.4449      2.00004
     54       4.4491      2.00005
     55       4.8097      2.06052
     56       4.9718      1.86467
     57       7.0360     -0.00000
     58       7.1114     -0.00000
     59       7.1830     -0.00000
     60       7.3092     -0.00000
     61       7.3093     -0.00000
     62       7.4359     -0.00000
     63       7.5976     -0.00000
     64       7.7374     -0.00000
     65       7.8447     -0.00000
     66       8.1279     -0.00000
     67       8.5445     -0.00000
     68       8.5576     -0.00000
     69       8.7337     -0.00000
     70       8.9505     -0.00000
     71       8.9993     -0.00000
     72       9.0314     -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
 40.098 -67.903   0.042   0.000  -0.041   0.067   0.000  -0.065
-67.903 117.407  -0.070  -0.000   0.067  -0.112  -0.000   0.108
  0.042  -0.070   9.205   0.000   0.002  14.662   0.000   0.004
  0.000  -0.000   0.000   9.207  -0.000   0.000  14.665  -0.000
 -0.041   0.067   0.002  -0.000   9.205   0.004  -0.000  14.662
  0.067  -0.112  14.662   0.000   0.004  23.364   0.000   0.006
  0.000  -0.000   0.000  14.665  -0.000   0.000  23.369  -0.000
 -0.065   0.108   0.004  -0.000  14.662   0.006  -0.000  23.364
  0.004  -0.007  -0.004  -0.000   0.003  -0.006  -0.000   0.006
  0.000  -0.000   0.000   0.003  -0.000   0.000   0.006  -0.000
  0.002  -0.003  -0.002   0.000   0.002  -0.003   0.000   0.004
 -0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.006   0.000
 -0.000   0.000  -0.003  -0.000  -0.004  -0.005  -0.000  -0.006
 total augmentation occupancy for first ion, spin component:           1
  2.026  -0.030  -0.189   0.000   0.170   0.048   0.000  -0.042  -0.011   0.000  -0.008   0.000  -0.012
 -0.030   0.014   0.070   0.000  -0.066  -0.018   0.000   0.016   0.003   0.000   0.002   0.000   0.002
 -0.189   0.070   2.654   0.000  -0.181  -0.778   0.000   0.042  -0.098   0.000  -0.086   0.000  -0.101
  0.000   0.000  -0.000   2.399   0.000   0.000  -0.698   0.000   0.000   0.013   0.000  -0.078   0.000
  0.170  -0.066  -0.181  -0.000   2.419   0.042   0.000  -0.684   0.050  -0.000   0.017  -0.000  -0.021
  0.048  -0.018  -0.778  -0.000   0.042   0.257  -0.000  -0.014   0.030   0.000   0.025  -0.000   0.030
  0.000   0.000   0.000  -0.698   0.000   0.000   0.227   0.000   0.000  -0.003   0.000   0.022  -0.000
 -0.042   0.016   0.042   0.000  -0.684  -0.014   0.000   0.218  -0.017   0.000  -0.007  -0.000   0.004
 -0.011   0.003  -0.098   0.000   0.050   0.030   0.000  -0.017   0.025   0.000   0.010   0.000   0.012
  0.000   0.000   0.000   0.013   0.000   0.000  -0.003   0.000   0.000   0.019  -0.000   0.012   0.000
 -0.008   0.002  -0.086   0.000   0.017   0.025   0.000  -0.007   0.010   0.000   0.017  -0.000   0.009
  0.000   0.000  -0.000  -0.078  -0.000   0.000   0.022  -0.000   0.000   0.012  -0.000   0.038   0.000
 -0.012   0.002  -0.101   0.000  -0.021   0.030   0.000   0.004   0.012  -0.000   0.009  -0.000   0.020


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


    CHARGE:  cpu time      0.0175: real time      0.0175
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.0504: real time      0.0504
    STRESS:  cpu time      0.1104: real time      0.1104
    FORCOR:  cpu time      0.1093: real time      0.1097
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0003: real time      0.0003
    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    47.09853    47.09853    47.09853
  Ewald   -1382.37838 -1600.79932 -1313.07880     0.02726    -0.00000     0.00000
  Hartree   220.36772   107.30818   251.80551     0.00492    -0.00000    -0.00000
  E(xc)    -413.07680  -414.55691  -413.63626    -0.00034     0.00000     0.00000
  Local    -882.13225  -562.62781  -975.82504    -0.03272     0.00000     0.00000
  n-local  1525.20871  1538.85875  1529.30904     0.00445    -0.00000     0.00001
  augment  -349.15975  -352.75404  -349.05214    -0.00045     0.00000    -0.00000
  Kinetic  1234.08996  1237.54495  1223.39551     0.00337     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01774     0.07234     0.01634     0.00649     0.00000     0.00000
  in kB       0.05788     0.23599     0.05331     0.02116     0.00000     0.00000
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      491.13
      direct lattice vectors                 reciprocal lattice vectors
    11.072415265 -0.000135681  0.000000000     0.090314532  0.000001107  0.000000000
    -0.000141165 11.518985200  0.000000000     0.000001064  0.086813203  0.000000000
     0.000000000  0.000000000  3.850714256     0.000000000  0.000000000  0.259692081

  length of vectors
    11.072415266 11.518985201  3.850714256     0.090314532  0.086813203  0.259692081


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.160E+02 0.370E+02 -.519E-05   0.222E+02 -.437E+02 -.243E-15   -.627E+01 0.668E+01 0.105E-21   0.225E-02 -.150E-02 0.319E-10
   -.160E+02 -.370E+02 0.124E-05   0.222E+02 0.437E+02 -.295E-15   -.627E+01 -.668E+01 -.123E-22   0.220E-02 0.150E-02 -.844E-10
   0.160E+02 -.370E+02 -.500E-05   -.222E+02 0.437E+02 0.542E-14   0.627E+01 -.668E+01 -.342E-22   -.225E-02 0.150E-02 0.318E-10
   0.160E+02 0.370E+02 0.137E-05   -.222E+02 -.437E+02 -.374E-14   0.627E+01 0.668E+01 0.667E-23   -.220E-02 -.150E-02 -.843E-10
   0.128E+02 -.344E+02 -.423E-05   -.103E+02 0.439E+02 0.871E-15   -.243E+01 -.946E+01 -.382E-21   -.211E-02 0.140E-03 0.225E-09
   0.128E+02 0.344E+02 0.277E-05   -.103E+02 -.439E+02 0.312E-15   -.243E+01 0.946E+01 0.775E-23   -.202E-02 -.890E-04 -.832E-10
   -.128E+02 0.344E+02 -.532E-05   0.103E+02 -.439E+02 -.141E-14   0.243E+01 0.946E+01 0.329E-21   0.211E-02 -.140E-03 0.225E-09
   -.128E+02 -.344E+02 0.311E-05   0.103E+02 0.439E+02 -.407E-15   0.243E+01 -.946E+01 -.788E-22   0.202E-02 0.888E-04 -.833E-10
   0.238E+02 0.105E+02 -.426E-05   -.259E+02 -.135E+02 -.136E-14   0.219E+01 0.300E+01 -.472E-22   -.340E-02 -.645E-02 -.397E-11
   0.436E+02 -.446E+02 -.186E-05   -.454E+02 0.471E+02 -.441E-14   0.187E+01 -.249E+01 0.495E-23   0.251E-02 0.212E-02 -.509E-09
   0.238E+02 -.105E+02 -.599E-06   -.259E+02 0.135E+02 -.238E-14   0.219E+01 -.300E+01 0.520E-22   -.336E-02 0.643E-02 -.305E-09
   0.436E+02 0.446E+02 -.335E-06   -.454E+02 -.471E+02 0.138E-14   0.187E+01 0.249E+01 -.400E-23   0.258E-02 -.206E-02 0.663E-10
   -.238E+02 -.105E+02 -.495E-05   0.259E+02 0.135E+02 0.885E-15   -.219E+01 -.300E+01 0.184E-21   0.340E-02 0.645E-02 -.398E-11
   -.436E+02 0.446E+02 -.358E-05   0.454E+02 -.471E+02 -.348E-14   -.187E+01 0.249E+01 0.401E-22   -.251E-02 -.212E-02 -.509E-09
   -.238E+02 0.105E+02 -.115E-05   0.259E+02 -.135E+02 0.347E-14   -.219E+01 0.300E+01 0.452E-22   0.336E-02 -.643E-02 -.305E-09
   -.436E+02 -.446E+02 -.590E-06   0.454E+02 0.471E+02 -.593E-14   -.187E+01 -.249E+01 0.390E-22   -.258E-02 0.206E-02 0.668E-10
   -.190E+02 0.590E+02 0.547E-06   0.200E+02 -.627E+02 -.135E-14   -.957E+00 0.366E+01 -.366E-22   -.382E-03 -.418E-02 -.164E-09
   -.190E+02 -.590E+02 -.346E-05   0.200E+02 0.627E+02 -.209E-14   -.956E+00 -.366E+01 -.672E-22   -.360E-03 0.419E-02 0.397E-09
   0.190E+02 -.590E+02 0.897E-06   -.200E+02 0.627E+02 -.370E-15   0.957E+00 -.366E+01 -.466E-22   0.382E-03 0.418E-02 -.164E-09
   0.190E+02 0.590E+02 -.501E-05   -.200E+02 -.627E+02 0.351E-14   0.956E+00 0.366E+01 -.989E-23   0.360E-03 -.419E-02 0.396E-09
 -----------------------------------------------------------------------------------------------
   0.582E-03 -.371E-03 -.356E-04   -.497E-13 -.568E-13 -.116E-13   -.333E-15 0.444E-15 0.934E-22   0.438E-07 -.916E-08 -.860E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.17026      4.03215      2.88804        -0.004370      0.009872      0.000000
     10.70648      1.72715      0.96268        -0.004425     -0.009636     -0.000000
      5.90202      7.48670      0.96268         0.004370     -0.009872     -0.000000
      0.36579      9.79170      2.88804         0.004425      0.009636     -0.000000
      1.90720      5.42650      0.96268        -0.009147     -0.037221      0.000000
      7.44350      0.33287      2.88804        -0.010050      0.037023      0.000000
      9.16507      6.09235      2.88804         0.009147      0.037221      0.000000
      3.62878     11.18598      0.96268         0.010050     -0.037023      0.000000
      0.61429      4.28208      2.88804         0.013355      0.007130     -0.000000
      4.13574      6.32475      2.88804        -0.017534     -0.010874      0.000000
      6.15051      1.47732      0.96268         0.013844     -0.007370      0.000000
      9.67190     10.95357      0.96268        -0.017685      0.010322      0.000000
     10.45798      7.23677      0.96268        -0.013355     -0.007130     -0.000000
      6.93654      5.19410      0.96268         0.017534      0.010874     -0.000000
      4.92177     10.04153      2.88804        -0.013844      0.007370     -0.000000
      1.40038      0.56528      2.88804         0.017685     -0.010322      0.000000
      2.11455      9.13044      0.96268         0.006955     -0.016856      0.000000
      7.65069      8.14794      2.88804         0.007940      0.016362     -0.000000
      8.95773      2.38841      2.88804        -0.006955      0.016856      0.000000
      3.42159      3.37091      0.96268        -0.007940     -0.016362     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000582     -0.000371     -0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -55.99328915 eV

  energy  without entropy=      -56.02956011  energy(sigma->0) =      -56.00537947
 
 d Force = 0.1108540E-02[ 0.213E-05, 0.221E-02]  d Energy = 0.9794055E-03 0.129E-03
 d Force = 0.1612638E+01[ 0.159E+01, 0.164E+01]  d Ewald  = 0.3923423E+01-0.231E+01


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


    POTLOK:  cpu time      0.1112: real time      0.1117


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


 stress matrix after NEB project (eV)
      0.01774      0.00649      0.00000
      0.00649      0.07234      0.00000
      0.00000      0.00000      0.01634
  FORCES: max atom, RMS     0.038363    0.022701
  FORCE total and by dimension    0.101520    0.037221
  Stress total and by dimension    0.076807    0.072342


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


    WAVPRE:  cpu time      0.0023: real time      0.0147
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0201: real time      0.0201
     LOOP+:  cpu time      2.5958: real time      2.6769


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


    POTLOK:  cpu time      0.1101: real time      0.1128
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      0.2141: real time      0.2141
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0166: real time      0.0167
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3434: real time      0.3462

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.4126245E-03  (-0.3545902E-02)
 number of electron     111.9999953 magnetization 
 augmentation part      -16.5647623 magnetization 

 Broyden mixing:
  rms(total) = 0.11748E-01    rms(broyden)= 0.11747E-01
  rms(prec ) = 0.12385E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08797372
  Ewald energy   TEWEN  =     -4295.76868112
  -Hartree energ DENC   =      -579.49640176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.09596724
  PAW double counting   =      8342.61368707    -7857.01105337
  entropy T*S    EENTRO =         0.03609769
  eigenvalues    EBANDS =       -37.78925386
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99370393 eV

  energy without entropy =      -56.02980162  energy(sigma->0) =      -56.00573650


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




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


    POTLOK:  cpu time      0.1093: real time      0.1188
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      0.2482: real time      0.2482
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3770: real time      0.3866

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2311552E-03  (-0.3049718E-03)
 number of electron     111.9999953 magnetization 
 augmentation part      -16.5645436 magnetization 

 Broyden mixing:
  rms(total) = 0.48332E-02    rms(broyden)= 0.48327E-02
  rms(prec ) = 0.52911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  0.7679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08797372
  Ewald energy   TEWEN  =     -4295.76868112
  -Hartree energ DENC   =      -579.56718412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.09416951
  PAW double counting   =      8343.47554617    -7857.87518567
  entropy T*S    EENTRO =         0.03611074
  eigenvalues    EBANDS =       -37.71824023
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99393509 eV

  energy without entropy =      -56.03004583  energy(sigma->0) =      -56.00597200


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




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


    POTLOK:  cpu time      0.1102: real time      0.1202
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.2495: real time      0.2533
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3791: real time      0.3929

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1097763E-04  (-0.7147695E-05)
 number of electron     111.9999953 magnetization 
 augmentation part      -16.5642903 magnetization 

 Broyden mixing:
  rms(total) = 0.32449E-02    rms(broyden)= 0.32449E-02
  rms(prec ) = 0.35210E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0419
  1.0419  1.0419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08797372
  Ewald energy   TEWEN  =     -4295.76868112
  -Hartree energ DENC   =      -579.60099913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.09328423
  PAW double counting   =      8342.43092791    -7856.83110915
  entropy T*S    EENTRO =         0.03610980
  eigenvalues    EBANDS =       -37.68475687
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99392411 eV

  energy without entropy =      -56.03003391  energy(sigma->0) =      -56.00596071


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




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


    POTLOK:  cpu time      0.1099: real time      0.1196
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.1788: real time      0.1789
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0169: real time      0.0169
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3086: real time      0.3183

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.7313515E-05  (-0.2031885E-05)
 number of electron     111.9999953 magnetization 
 augmentation part      -16.5639168 magnetization 

 Broyden mixing:
  rms(total) = 0.16164E-02    rms(broyden)= 0.16164E-02
  rms(prec ) = 0.17110E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2871
  1.7789  1.2091  0.8732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08797372
  Ewald energy   TEWEN  =     -4295.76868112
  -Hartree energ DENC   =      -579.62583842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.09346802
  PAW double counting   =      8341.97359511    -7856.37378703
  entropy T*S    EENTRO =         0.03610213
  eigenvalues    EBANDS =       -37.65970811
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99391680 eV

  energy without entropy =      -56.03001892  energy(sigma->0) =      -56.00595084


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




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


    POTLOK:  cpu time      0.1097: real time      0.1214
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.1694: real time      0.1694
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.2815: real time      0.2932

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.2224306E-06  (-0.1044311E-05)
 number of electron     111.9999953 magnetization 
 augmentation part      -16.5639168 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08797372
  Ewald energy   TEWEN  =     -4295.76868112
  -Hartree energ DENC   =      -579.63917098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.09401518
  PAW double counting   =      8342.04363631    -7856.44346920
  entropy T*S    EENTRO =         0.03610392
  eigenvalues    EBANDS =       -37.64618900
  atomic energy  EATOM  =      4544.42989494
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -55.99391657 eV

  energy without entropy =      -56.03002049  energy(sigma->0) =      -56.00595121


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -87.8141       2 -87.8140       3 -87.8141       4 -87.8140       5 -87.8572
       6 -87.8573       7 -87.8572       8 -87.8573       9 -85.8499      10 -85.8761
      11 -85.8500      12 -85.8759      13 -85.8499      14 -85.8760      15 -85.8500
      16 -85.8759      17 -85.8630      18 -85.8631      19 -85.8629      20 -85.8631
 
 
 
 E-fermi :   5.0940     XC(G=0):  -9.4683     alpha+bet :-10.8296

 Fermi energy:         5.0940368578

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0519      2.00000
      2      -8.7640      2.00000
      3      -8.3518      2.00000
      4      -8.2070      2.00000
      5      -8.1385      2.00000
      6      -7.8906      2.00000
      7      -7.3380      2.00000
      8      -7.0701      2.00000
      9      -6.9740      2.00000
     10      -6.8127      2.00000
     11      -6.7724      2.00000
     12      -6.7172      2.00000
     13      -3.8227      2.00000
     14      -3.6074      2.00000
     15      -3.5275      2.00000
     16      -2.9914      2.00000
     17      -2.9155      2.00000
     18      -2.8846      2.00000
     19      -1.8314      2.00000
     20      -1.1758      2.00000
     21       0.4585      2.00000
     22       0.5717      2.00000
     23       0.8716      2.00000
     24       1.0889      2.00000
     25       1.5694      2.00000
     26       1.6194      2.00000
     27       1.6475      2.00000
     28       1.7094      2.00000
     29       2.0024      2.00000
     30       2.0997      2.00000
     31       2.3064      2.00000
     32       2.4044      2.00000
     33       2.5034      2.00000
     34       2.5115      2.00000
     35       2.6343      2.00000
     36       2.7755      2.00000
     37       2.7863      2.00000
     38       2.7876      2.00000
     39       3.0809      2.00000
     40       3.1954      2.00000
     41       3.4411      2.00000
     42       3.7034      2.00000
     43       3.7320      2.00000
     44       3.8570      2.00000
     45       3.8600      2.00000
     46       3.9021      2.00000
     47       3.9651      2.00000
     48       4.0581      2.00000
     49       4.0583      2.00000
     50       4.1414      2.00000
     51       4.5887      2.00205
     52       4.6278      2.00476
     53       4.7587      2.03915
     54       4.9112      2.02750
     55       4.9261      1.99898
     56       5.0469      1.38700
     57       6.4860     -0.00000
     58       6.5547     -0.00000
     59       6.6356     -0.00000
     60       6.9028     -0.00000
     61       7.1863     -0.00000
     62       7.2370     -0.00000
     63       7.4319     -0.00000
     64       7.6269     -0.00000
     65       7.7349     -0.00000
     66       7.7713     -0.00000
     67       7.9082     -0.00000
     68       8.0396     -0.00000
     69       8.1790     -0.00000
     70       8.1918     -0.00000
     71       8.2200     -0.00000
     72       8.4518     -0.00000

 k-point     2 :       0.0000    0.0000    0.1111
  band No.  band energies     occupation 
      1      -8.9591      2.00000
      2      -8.6756      2.00000
      3      -8.2683      2.00000
      4      -8.1268      2.00000
      5      -8.0521      2.00000
      6      -7.8152      2.00000
      7      -7.2719      2.00000
      8      -7.0354      2.00000
      9      -6.9449      2.00000
     10      -6.7599      2.00000
     11      -6.7440      2.00000
     12      -6.7006      2.00000
     13      -3.8772      2.00000
     14      -3.6065      2.00000
     15      -3.5726      2.00000
     16      -3.0209      2.00000
     17      -2.9394      2.00000
     18      -2.9082      2.00000
     19      -1.8910      2.00000
     20      -1.3585      2.00000
     21       0.5270      2.00000
     22       0.5292      2.00000
     23       0.8274      2.00000
     24       1.0128      2.00000
     25       1.1803      2.00000
     26       1.2999      2.00000
     27       1.3735      2.00000
     28       1.5535      2.00000
     29       1.5678      2.00000
     30       1.8755      2.00000
     31       1.8872      2.00000
     32       2.0294      2.00000
     33       2.3263      2.00000
     34       2.4043      2.00000
     35       2.7057      2.00000
     36       2.8455      2.00000
     37       2.9133      2.00000
     38       2.9825      2.00000
     39       3.0627      2.00000
     40       3.0958      2.00000
     41       3.1855      2.00000
     42       3.3067      2.00000
     43       3.4561      2.00000
     44       3.5833      2.00000
     45       3.7136      2.00000
     46       3.9686      2.00000
     47       4.0504      2.00000
     48       4.1093      2.00000
     49       4.1754      2.00000
     50       4.3638      2.00000
     51       4.6260      2.00459
     52       4.7053      2.01909
     53       4.7801      2.04892
     54       4.8157      2.06416
     55       4.9062      2.03519
     56       4.9278      1.99510
     57       6.5734     -0.00000
     58       6.7667     -0.00000
     59       7.0166     -0.00000
     60       7.1505     -0.00000
     61       7.2854     -0.00000
     62       7.3752     -0.00000
     63       7.5595     -0.00000
     64       7.5833     -0.00000
     65       7.7111     -0.00000
     66       7.8261     -0.00000
     67       7.9577     -0.00000
     68       8.0795     -0.00000
     69       8.0895     -0.00000
     70       8.1738     -0.00000
     71       8.3526     -0.00000
     72       8.8427     -0.00000

 k-point     3 :       0.0000    0.0000    0.2222
  band No.  band energies     occupation 
      1      -8.6876      2.00000
      2      -8.4185      2.00000
      3      -8.0294      2.00000
      4      -7.8982      2.00000
      5      -7.8041      2.00000
      6      -7.6039      2.00000
      7      -7.1013      2.00000
      8      -6.9557      2.00000
      9      -6.8874      2.00000
     10      -6.6857      2.00000
     11      -6.6836      2.00000
     12      -6.6382      2.00000
     13      -4.0164      2.00000
     14      -3.8443      2.00000
     15      -3.4990      2.00000
     16      -3.1605      2.00000
     17      -3.0639      2.00000
     18      -2.9641      2.00000
     19      -2.1462      2.00000
     20      -1.9135      2.00000
     21       0.4038      2.00000
     22       0.4497      2.00000
     23       0.5126      2.00000
     24       0.6299      2.00000
     25       0.6319      2.00000
     26       0.8111      2.00000
     27       0.9871      2.00000
     28       1.0251      2.00000
     29       1.2427      2.00000
     30       1.6585      2.00000
     31       1.6980      2.00000
     32       1.9761      2.00000
     33       2.0444      2.00000
     34       2.0709      2.00000
     35       2.2956      2.00000
     36       2.4008      2.00000
     37       2.4762      2.00000
     38       2.6462      2.00000
     39       2.7887      2.00000
     40       3.1011      2.00000
     41       3.1168      2.00000
     42       3.2469      2.00000
     43       3.4278      2.00000
     44       3.4481      2.00000
     45       3.6417      2.00000
     46       3.7851      2.00000
     47       4.0317      2.00000
     48       4.1162      2.00000
     49       4.1986      2.00000
     50       4.2179      2.00000
     51       4.2374      2.00000
     52       4.4746      2.00011
     53       4.4801      2.00013
     54       4.6485      2.00716
     55       4.6902      2.01501
     56       4.8505      2.07090
     57       6.4788     -0.00000
     58       6.9320     -0.00000
     59       7.3424     -0.00000
     60       7.3727     -0.00000
     61       7.5014     -0.00000
     62       7.7003     -0.00000
     63       7.7864     -0.00000
     64       7.9934     -0.00000
     65       8.0841     -0.00000
     66       8.1112     -0.00000
     67       8.2364     -0.00000
     68       8.3939     -0.00000
     69       8.5260     -0.00000
     70       8.5393     -0.00000
     71       8.7701     -0.00000
     72       8.9180     -0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -8.2616      2.00000
      2      -8.0209      2.00000
      3      -7.6753      2.00000
      4      -7.5620      2.00000
      5      -7.4333      2.00000
      6      -7.3099      2.00000
      7      -6.9599      2.00000
      8      -6.9063      2.00000
      9      -6.8973      2.00000
     10      -6.7395      2.00000
     11      -6.6616      2.00000
     12      -6.5709      2.00000
     13      -4.0983      2.00000
     14      -4.0710      2.00000
     15      -3.4578      2.00000
     16      -3.4465      2.00000
     17      -3.3464      2.00000
     18      -3.0869      2.00000
     19      -2.6866      2.00000
     20      -2.6706      2.00000
     21       0.0024      2.00000
     22       0.0266      2.00000
     23       0.1304      2.00000
     24       0.1836      2.00000
     25       0.6950      2.00000
     26       0.8145      2.00000
     27       0.8796      2.00000
     28       1.0392      2.00000
     29       1.0607      2.00000
     30       1.4067      2.00000
     31       1.4364      2.00000
     32       1.6298      2.00000
     33       1.7220      2.00000
     34       1.9017      2.00000
     35       2.1676      2.00000
     36       2.2507      2.00000
     37       2.2621      2.00000
     38       2.5137      2.00000
     39       2.6278      2.00000
     40       2.6478      2.00000
     41       2.9124      2.00000
     42       3.0280      2.00000
     43       3.1713      2.00000
     44       3.2288      2.00000
     45       3.4867      2.00000
     46       3.6354      2.00000
     47       3.6358      2.00000
     48       3.6482      2.00000
     49       3.9312      2.00000
     50       3.9968      2.00000
     51       4.0943      2.00000
     52       4.1251      2.00000
     53       4.5278      2.00047
     54       4.5951      2.00237
     55       4.6529      2.00778
     56       4.8475      2.07090
     57       6.6465     -0.00000
     58       7.2165     -0.00000
     59       7.2195     -0.00000
     60       7.3096     -0.00000
     61       7.6942     -0.00000
     62       7.7674     -0.00000
     63       7.7874     -0.00000
     64       7.7979     -0.00000
     65       8.0876     -0.00000
     66       8.1268     -0.00000
     67       8.2205     -0.00000
     68       8.6001     -0.00000
     69       8.6419     -0.00000
     70       8.6754     -0.00000
     71       8.9561     -0.00000
     72       9.0169     -0.00000

 k-point     5 :       0.0000    0.0000    0.4444
  band No.  band energies     occupation 
      1      -7.7360      2.00000
      2      -7.5472      2.00000
      3      -7.2979      2.00000
      4      -7.2501      2.00000
      5      -7.1798      2.00000
      6      -7.1063      2.00000
      7      -7.0734      2.00000
      8      -7.0259      2.00000
      9      -6.9943      2.00000
     10      -6.7361      2.00000
     11      -6.7301      2.00000
     12      -6.6988      2.00000
     13      -3.9848      2.00000
     14      -3.9041      2.00000
     15      -3.7021      2.00000
     16      -3.6088      2.00000
     17      -3.5649      2.00000
     18      -3.3096      2.00000
     19      -3.2978      2.00000
     20      -3.2618      2.00000
     21      -0.1614      2.00000
     22      -0.1245      2.00000
     23      -0.1220      2.00000
     24      -0.0153      2.00000
     25       0.7886      2.00000
     26       0.9188      2.00000
     27       0.9311      2.00000
     28       1.0180      2.00000
     29       1.0816      2.00000
     30       1.3539      2.00000
     31       1.5608      2.00000
     32       1.7020      2.00000
     33       1.7090      2.00000
     34       1.7125      2.00000
     35       1.7719      2.00000
     36       1.9496      2.00000
     37       2.1170      2.00000
     38       2.2442      2.00000
     39       2.3078      2.00000
     40       2.4185      2.00000
     41       2.5463      2.00000
     42       2.6839      2.00000
     43       2.8310      2.00000
     44       3.0103      2.00000
     45       3.5798      2.00000
     46       3.6196      2.00000
     47       3.6761      2.00000
     48       3.6824      2.00000
     49       3.7367      2.00000
     50       3.8768      2.00000
     51       3.9447      2.00000
     52       4.0061      2.00000
     53       4.4414      2.00004
     54       4.4453      2.00004
     55       4.8058      2.06036
     56       4.9676      1.86795
     57       7.0377     -0.00000
     58       7.1138     -0.00000
     59       7.1847     -0.00000
     60       7.3081     -0.00000
     61       7.3090     -0.00000
     62       7.4337     -0.00000
     63       7.5928     -0.00000
     64       7.7367     -0.00000
     65       7.8422     -0.00000
     66       8.1248     -0.00000
     67       8.5455     -0.00000
     68       8.5553     -0.00000
     69       8.7297     -0.00000
     70       8.9430     -0.00000
     71       8.9967     -0.00000
     72       9.0328     -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
 40.099 -67.905   0.042   0.000  -0.041   0.067   0.000  -0.065
-67.905 117.410  -0.070  -0.000   0.067  -0.112  -0.000   0.108
  0.042  -0.070   9.205   0.000   0.002  14.662   0.000   0.004
  0.000  -0.000   0.000   9.207  -0.000   0.000  14.666  -0.000
 -0.041   0.067   0.002  -0.000   9.205   0.004  -0.000  14.662
  0.067  -0.112  14.662   0.000   0.004  23.364   0.000   0.006
  0.000  -0.000   0.000  14.666  -0.000   0.000  23.369  -0.000
 -0.065   0.108   0.004  -0.000  14.662   0.006  -0.000  23.364
  0.004  -0.007  -0.004  -0.000   0.003  -0.006  -0.000   0.006
  0.000  -0.000   0.000   0.003  -0.000   0.000   0.006  -0.000
  0.002  -0.003  -0.002   0.000   0.002  -0.003   0.000   0.004
 -0.000   0.000  -0.000  -0.003   0.000  -0.000  -0.006   0.000
 -0.000   0.000  -0.003  -0.000  -0.004  -0.005  -0.000  -0.006
 total augmentation occupancy for first ion, spin component:           1
  2.026  -0.030  -0.189   0.000   0.170   0.048   0.000  -0.042  -0.011   0.000  -0.007   0.000  -0.012
 -0.030   0.014   0.070   0.000  -0.066  -0.018   0.000   0.016   0.003   0.000   0.002  -0.000   0.002
 -0.189   0.070   2.654  -0.000  -0.183  -0.778   0.000   0.043  -0.098   0.000  -0.086   0.000  -0.101
  0.000   0.000   0.000   2.394   0.000  -0.000  -0.696   0.000  -0.000   0.013   0.000  -0.078   0.000
  0.170  -0.066  -0.183   0.000   2.416   0.043   0.000  -0.683   0.050   0.000   0.018   0.000  -0.020
  0.048  -0.018  -0.778   0.000   0.043   0.257  -0.000  -0.015   0.030   0.000   0.025   0.000   0.030
  0.000   0.000   0.000  -0.696  -0.000   0.000   0.226  -0.000   0.000  -0.003   0.000   0.022   0.000
 -0.042   0.016   0.043   0.000  -0.683  -0.015   0.000   0.218  -0.017   0.000  -0.007   0.000   0.004
 -0.011   0.003  -0.098   0.000   0.050   0.030   0.000  -0.017   0.025   0.000   0.010   0.000   0.012
  0.000   0.000   0.000   0.013   0.000   0.000  -0.003   0.000   0.000   0.019   0.000   0.012   0.000
 -0.007   0.002  -0.086   0.000   0.018   0.025   0.000  -0.007   0.010   0.000   0.017   0.000   0.009
  0.000   0.000   0.000  -0.078   0.000   0.000   0.022   0.000   0.000   0.012   0.000   0.038   0.000
 -0.012   0.002  -0.101   0.000  -0.020   0.030   0.000   0.004   0.012   0.000   0.009   0.000   0.020


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


    CHARGE:  cpu time      0.0181: real time      0.0181
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.0507: real time      0.0507
    STRESS:  cpu time      0.1107: real time      0.1107
    FORCOR:  cpu time      0.1081: real time      0.1084
    FORHAR:  cpu time      0.0020: real time      0.0020
    MIXING:  cpu time      0.0003: real time      0.0003
    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    47.08797    47.08797    47.08797
  Ewald   -1382.24226 -1601.03774 -1312.49966    -0.01490    -0.00000    -0.00000
  Hartree   220.53505   107.15717   251.95230    -0.00129    -0.00000    -0.00000
  E(xc)    -413.07920  -414.56082  -413.63924     0.00040     0.00000     0.00000
  Local    -882.48110  -562.26132  -976.53099     0.01834     0.00000     0.00000
  n-local  1525.24164  1538.91877  1529.37418    -0.00466     0.00000     0.00000
  augment  -349.16330  -352.76288  -349.04867     0.00044     0.00000    -0.00000
  Kinetic  1234.15116  1237.57662  1223.37529    -0.00270     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04997     0.11777     0.07118    -0.00437     0.00000     0.00000
  in kB       0.16296     0.38412     0.23214    -0.01424     0.00000     0.00000
  external pressure =        0.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      491.24
      direct lattice vectors                 reciprocal lattice vectors
    11.073201358  0.000125303  0.000000000     0.090308120 -0.000001022  0.000000000
     0.000130357 11.521049474  0.000000000    -0.000000982  0.086797648  0.000000000
     0.000000000  0.000000000  3.850614405     0.000000000  0.000000000  0.259698816

  length of vectors
    11.073201359 11.521049475  3.850614405     0.090308120  0.086797648  0.259698816


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.160E+02 0.369E+02 -.521E-05   0.223E+02 -.436E+02 0.501E-14   -.627E+01 0.668E+01 0.218E-22   -.158E-03 -.746E-03 0.908E-10
   -.160E+02 -.369E+02 0.126E-05   0.223E+02 0.436E+02 0.194E-14   -.627E+01 -.668E+01 0.520E-22   -.129E-03 0.928E-03 -.680E-10
   0.160E+02 -.369E+02 -.498E-05   -.223E+02 0.436E+02 0.504E-14   0.627E+01 -.668E+01 0.262E-22   0.158E-03 0.746E-03 0.909E-10
   0.160E+02 0.369E+02 0.135E-05   -.223E+02 -.436E+02 0.560E-14   0.627E+01 0.668E+01 -.430E-23   0.129E-03 -.928E-03 -.683E-10
   0.127E+02 -.345E+02 -.432E-05   -.103E+02 0.439E+02 -.963E-15   -.243E+01 -.948E+01 -.143E-21   -.113E-02 -.815E-03 -.622E-10
   0.127E+02 0.345E+02 0.288E-05   -.103E+02 -.439E+02 -.919E-16   -.243E+01 0.948E+01 0.370E-22   -.127E-02 0.788E-03 0.877E-11
   -.127E+02 0.345E+02 -.522E-05   0.103E+02 -.439E+02 -.656E-15   0.243E+01 0.948E+01 -.199E-22   0.113E-02 0.816E-03 -.623E-10
   -.127E+02 -.345E+02 0.303E-05   0.103E+02 0.439E+02 0.453E-14   0.243E+01 -.948E+01 0.682E-22   0.127E-02 -.788E-03 0.884E-11
   0.239E+02 0.106E+02 -.426E-05   -.261E+02 -.136E+02 -.734E-15   0.218E+01 0.299E+01 0.375E-22   0.564E-03 0.470E-03 -.348E-10
   0.435E+02 -.446E+02 -.182E-05   -.454E+02 0.471E+02 0.184E-14   0.188E+01 -.249E+01 -.815E-23   -.582E-03 -.544E-03 0.470E-10
   0.239E+02 -.106E+02 -.566E-06   -.261E+02 0.136E+02 0.544E-15   0.218E+01 -.299E+01 0.451E-22   0.557E-03 -.491E-03 -.128E-10
   0.435E+02 0.446E+02 -.346E-06   -.454E+02 -.471E+02 0.108E-14   0.188E+01 0.249E+01 -.991E-23   -.712E-03 0.434E-03 0.588E-10
   -.239E+02 -.106E+02 -.496E-05   0.261E+02 0.136E+02 0.364E-14   -.218E+01 -.299E+01 -.725E-22   -.564E-03 -.470E-03 -.347E-10
   -.435E+02 0.446E+02 -.362E-05   0.454E+02 -.471E+02 0.250E-14   -.188E+01 0.249E+01 -.787E-22   0.582E-03 0.544E-03 0.470E-10
   -.239E+02 0.106E+02 -.118E-05   0.261E+02 -.136E+02 -.143E-14   -.218E+01 0.299E+01 0.206E-22   -.557E-03 0.491E-03 -.128E-10
   -.435E+02 -.446E+02 -.574E-06   0.454E+02 0.471E+02 0.310E-14   -.188E+01 -.249E+01 0.878E-24   0.712E-03 -.435E-03 0.582E-10
   -.188E+02 0.590E+02 0.598E-06   0.198E+02 -.627E+02 -.188E-14   -.961E+00 0.367E+01 -.539E-23   0.108E-02 -.489E-03 -.129E-09
   -.188E+02 -.590E+02 -.355E-05   0.198E+02 0.627E+02 0.175E-16   -.962E+00 -.367E+01 -.193E-22   0.109E-02 0.361E-03 -.525E-10
   0.188E+02 -.590E+02 0.848E-06   -.198E+02 0.627E+02 0.270E-14   0.961E+00 -.367E+01 0.234E-23   -.108E-02 0.489E-03 -.130E-09
   0.188E+02 0.590E+02 -.492E-05   -.198E+02 -.627E+02 0.817E-16   0.962E+00 0.367E+01 -.771E-22   -.109E-02 -.361E-03 -.518E-10
 -----------------------------------------------------------------------------------------------
   0.582E-03 -.371E-03 -.356E-04   0.000E+00 -.284E-13 0.319E-13   -.133E-14 0.000E+00 -.126E-21   0.477E-08 -.181E-07 -.309E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.17075      4.03373      2.88796        -0.008322      0.009778     -0.000000
     10.70731      1.72699      0.96265        -0.008457     -0.010137      0.000000
      5.90258      7.48744      0.96265         0.008322     -0.009778      0.000000
      0.36602      9.79418      2.88796         0.008457      0.010137      0.000000
      1.90619      5.42455      0.96265         0.007125     -0.023972      0.000000
      7.44269      0.33606      2.88796         0.008004      0.024088      0.000000
      9.16714      6.09662      2.88796        -0.007125      0.023972      0.000000
      3.63064     11.18512      0.96265        -0.008004     -0.024088      0.000000
      0.61515      4.28246      2.88796        -0.000560     -0.002310      0.000000
      4.13501      6.32512      2.88796        -0.013540     -0.008513     -0.000000
      6.15173      1.47812      0.96265        -0.000946      0.002631     -0.000000
      9.67167     10.95658      0.96265        -0.013326      0.009019     -0.000000
     10.45818      7.23872      0.96265         0.000560      0.002310     -0.000000
      6.93832      5.19605      0.96265         0.013540      0.008513      0.000000
      4.92160     10.04306      2.88796         0.000946     -0.002631     -0.000000
      1.40167      0.56459      2.88796         0.013326     -0.009019     -0.000000
      2.11545      9.13044      0.96265         0.001338     -0.012008     -0.000000
      7.65203      8.15123      2.88796         0.000827      0.012383     -0.000000
      8.95788      2.39073      2.88796        -0.001338      0.012008     -0.000000
      3.42130      3.36994      0.96265        -0.000827     -0.012383      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000582     -0.000371     -0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -55.99391657 eV

  energy  without entropy=      -56.03002049  energy(sigma->0) =      -56.00595121
 
 d Force = 0.6210251E-03[ 0.450E-03, 0.792E-03]  d Energy = 0.6274250E-03-0.640E-05
 d Force =-0.1259087E+00[-0.127E+00,-0.125E+00]  d Ewald  =-0.4768452E+00 0.351E+00


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


    POTLOK:  cpu time      0.1119: real time      0.1143


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


 stress matrix after NEB project (eV)
      0.04997     -0.00437      0.00000
     -0.00437      0.11777      0.00000
      0.00000      0.00000      0.07118
  FORCES: max atom, RMS     0.025383    0.015611
  FORCE total and by dimension    0.069815    0.024088
  Stress total and by dimension    0.146532    0.117774
 Conjugate gradient step on ions:
 trial-energy change:   -0.000627  1 .order   -0.000639   -0.000806   -0.000473
  (g-gl).g = 0.307E-03      g.g   = 0.511E-03  gl.gl    = 0.240E-02
 g(Force)  = 0.497E-03   g(Stress)= 0.142E-04 ortho     =-0.406E-04
 gamma     =   0.12806
 trial     =   1.59174
 opt step  =   3.85152  (harmonic =   3.85152) maximal distance =0.00716709
 next E    =   -55.994264   (d E  =  -0.00097)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time      2.0967: real time      2.1704
    4ORBIT:  cpu time      0.0002: real time      0.0080

 total amount of memory used by VASP MPI-rank0    34482. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1860. kBytes
   fftplans  :        642. kBytes
   grid      :        948. kBytes
   one-center:         24. kBytes
   wavefun   :       1008. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       25.028
                            User time (sec):       22.740
                          System time (sec):        2.288
                         Elapsed time (sec):       32.482
  
                   Maximum memory used (kb):      297400.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       121410
                          Major page faults:           12
                 Voluntary context switches:         7705
